positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174 values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
2.2779376758588757e-8,
2.05960990732762,
1.6996807702879648,
2.479119053181352,
2.0756247614481618,
3.497090827419992,
2.47911908,
0,
1.5180226230135655e-16,
2.479119076856821,
3.2178526239295917,
0.6356394495235119,
-8.960930475171872e-10,
0.9173820448461906,
4.561132148184446
] | [
4.95823816,
0,
3.036045246027131e-16,
-2.479119084039271,
4.135234668775782,
-1.3802179622920434,
0,
0,
6.57698956
] | [
3,
3,
20,
83,
83
] | [
1,
1,
1
] | alex<agm003401110> | Li2CaBi2 | C2/m | Bi-Ca-Li | 5 | # generated using pymatgen
data_Li2CaBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95823816
_cell_length_b 5.01509709
_cell_length_c 6.57698956
_cell_angle_alpha 105.97468476
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.62566017
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CaBi2
_chemical_formula_sum 'Li2 Ca1 Bi2'
_cell_volume 134.85116302
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.24903181 0.49806361 0.36294981 1
Li Li1 1 0.75096819 0.50193639 0.63705019 1
Ca Ca2 1 0.50000000 0.00000000 0.00000000 1
Bi Bi3 1 0.88907739 0.77815478 0.25994608 1
Bi Bi4 1 0.11092261 0.22184522 0.74005392 1
| 0.052139 | null | null | 0.000049 | 5,564.887583 | 25.390121 |
[
1.78545995,
1.78545995,
2.1865578127732933e-16,
1.78545995,
1.78545995,
4.39522835,
0,
0,
6.734697465141446,
0,
0,
2.055759234858554
] | [
3.5709199,
0,
2.1865578127732933e-16,
-2.1865578127732933e-16,
3.5709199,
2.1865578127732933e-16,
0,
0,
8.7904567
] | [
3,
20,
83,
83
] | [
1,
1,
1
] | alex<agm001142402> | LiCaBi2 | P4/mmm | Bi-Ca-Li | 4 | # generated using pymatgen
data_LiCaBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57091990
_cell_length_b 3.57091990
_cell_length_c 8.79045670
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaBi2
_chemical_formula_sum 'Li1 Ca1 Bi2'
_cell_volume 112.09123549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1
Bi Bi2 1 0.00000000 0.00000000 0.76613738 1
Bi Bi3 1 0.00000000 0.00000000 0.23386262 1
| 0.078052 | null | null | 0 | 5,585.261983 | 47.137524 |
[
2.252649895,
2.489586075,
2.4895860750000005,
2.252649895,
0,
1.3793502417556856e-16,
-1.5244318089752863e-16,
2.489586075,
1.5244318089752863e-16,
0,
0,
2.489586075
] | [
4.50529979,
0,
2.758700483511371e-16,
-3.0488636179505725e-16,
4.97917215,
3.0488636179505725e-16,
0,
0,
4.97917215
] | [
3,
20,
83,
83
] | [
1,
1,
1
] | alex<agm001211457> | LiCaBi2 | P4/mmm | Bi-Ca-Li | 4 | # generated using pymatgen
data_LiCaBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50529979
_cell_length_b 4.97917215
_cell_length_c 4.97917215
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaBi2
_chemical_formula_sum 'Li1 Ca1 Bi2'
_cell_volume 111.69609228
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Ca Ca1 1 0.50000000 0.00000000 0.00000000 1
Bi Bi2 1 0.00000000 0.50000000 0.00000000 1
Bi Bi3 1 0.00000000 1.00000000 0.50000000 1
| 0.047463 | null | null | -0 | 5,585.261983 | 38.505787 |
[
0,
0,
0,
1.786300773029838,
3.146601736282234,
8.670620829311062,
5.1384331148647355,
1.654060704018876,
10.6867176474114,
3.806618393117871,
6.78872068265942,
9.097707055408033,
3.4045172894076616,
2.518726500637319,
5.285438596668044,
6.836288845815238,
5.057616225224682,
10.61318884649568,
6.4341877421050295,
0.7876220432025803,
6.80092038775569,
5.102373020358164,
5.922282021843126,
5.211909795752322,
8.454505362193062,
4.429740989579767,
7.228006613852662,
3.493183468877538,
4.414519207882382,
11.169522719655168,
3.466861460842661,
0.5242446560988846,
8.099259857790294,
2.2392466433165064,
5.527438193201445,
6.505779936554209,
8.001559491906393,
2.048904532660554,
9.392847506609513,
6.773944674380237,
7.052098069763115,
7.799367585373429,
6.74762266634536,
3.1618235179796175,
4.729104723508555
] | [
7.922964132716149,
0,
3.5983989915818615,
2.3178420025067514,
7.576342725862,
3.5983989915818615,
0,
0,
8.70182946
] | [
3,
20,
20,
20,
20,
20,
20,
20,
20,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003698171> | Li(Ca4Bi3)2 | R-3 | Bi-Ca-Li | 15 | # generated using pymatgen
data_Li(Ca4Bi3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70182946
_cell_length_b 8.70182946
_cell_length_c 8.70182946
_cell_angle_alpha 65.57371805
_cell_angle_beta 65.57371805
_cell_angle_gamma 65.57371805
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(Ca4Bi3)2
_chemical_formula_sum 'Li1 Ca8 Bi6'
_cell_volume 522.34551492
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.58468065 0.89604192 0.21831915 1
Ca Ca2 1 0.78168085 0.41531935 0.10395808 1
Ca Ca3 1 0.10395808 0.78168085 0.41531935 1
Ca Ca4 1 0.66755378 0.66755378 0.66755378 1
Ca Ca5 1 0.33244622 0.33244622 0.33244622 1
Ca Ca6 1 0.89604192 0.21831915 0.58468065 1
Ca Ca7 1 0.21831915 0.58468065 0.89604192 1
Ca Ca8 1 0.41531935 0.10395808 0.78168085 1
Bi Bi9 1 0.41732847 0.72956549 0.06919495 1
Bi Bi10 1 0.93080505 0.58267153 0.27043451 1
Bi Bi11 1 0.27043451 0.93080505 0.58267153 1
Bi Bi12 1 0.72956549 0.06919495 0.41732847 1
Bi Bi13 1 0.06919495 0.41732847 0.72956549 1
Bi Bi14 1 0.58267153 0.27043451 0.93080505 1
| 0.070401 | null | null | -0 | 5,079.765916 | 29.224211 |
[
3.3221975988404857,
1.127512389569888,
4.913594777136596,
0.9848211285920607,
3.3805058556883503,
4.904185685253939,
1.5468947603644665,
1.6190851368274692,
7.703185090942193,
2.7601239670680795,
2.888933108430769,
2.114595371448343,
0,
0,
0,
3.573383254236726,
3.740145498414366,
6.164442123743317,
2.153509363716273,
2.2540091226291192,
-0.9062076190079145,
0.73363547319582,
0.7678727468438726,
3.6533383386472202
] | [
4.489915552443719,
0,
-0.9016305415834321,
-0.18289682501117321,
4.5080182452582385,
-0.9107846964323968,
0,
0,
11.630195700406365
] | [
3,
3,
20,
20,
20,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003328035> | Li2(CaBi)3 | I4/mmm | Bi-Ca-Li | 8 | # generated using pymatgen
data_Li2(CaBi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57955012
_cell_length_b 4.60273924
_cell_length_c 11.63019570
_cell_angle_alpha 101.41294663
_cell_angle_beta 101.35468013
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2(CaBi)3
_chemical_formula_sum 'Li2 Ca3 Bi3'
_cell_volume 235.40238583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.24988736 0.74988736 0.49977471 1
Li Li1 1 0.75011264 0.25011264 0.50022529 1
Ca Ca2 1 0.64084327 0.64084327 0.28168653 1
Ca Ca3 1 0.35915673 0.35915673 0.71831347 1
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1
Bi Bi5 1 0.17033487 0.17033487 0.34066975 1
Bi Bi6 1 0.50000000 0.50000000 0.00000000 1
Bi Bi7 1 0.82966513 0.82966513 0.65933025 1
| 0.068257 | null | null | 0 | 5,256.24434 | 32.28471 |
[
2.396868785,
1.3838328382319611,
4.794184589709954,
-9.915674788659364e-16,
2.7676656764639227,
2.3738199702900484,
0,
0,
3.58400228,
0,
0,
0,
2.396868785,
1.3838328382319611,
1.798422381844941,
-9.915674788659364e-16,
2.7676656764639227,
5.369582178155062
] | [
4.793737570000001,
0,
1.3579553333975755e-15,
-2.396868785000002,
4.151498514695883,
2.9353176855264558e-16,
0,
0,
7.16800456
] | [
3,
3,
3,
20,
83,
83
] | [
1,
1,
1
] | alex<agm002156902> | Li3CaBi2 | P-3m1 | Bi-Ca-Li | 6 | # generated using pymatgen
data_Li3CaBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79373757
_cell_length_b 4.79373757
_cell_length_c 7.16800456
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CaBi2
_chemical_formula_sum 'Li3 Ca1 Bi2'
_cell_volume 142.65185207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.33116887 1
Li Li1 1 0.66666667 0.33333333 0.66883113 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
Bi Bi4 1 0.33333333 0.66666667 0.74910418 1
Bi Bi5 1 0.66666667 0.33333333 0.25089582 1
| 0.034979 | null | null | -0.000002 | 5,545.103827 | 28.318203 |
[
3.1696411299999996,
3.853042675,
2.370190504822426,
-2.359308189458453e-16,
3.853042675,
6.370848424822426,
-2.359308189458453e-16,
3.853042675,
1.6304674151775747,
3.1696411299999996,
3.853042675,
5.631125335177575,
0.8931668981332622,
4.675906560062618,
4.00065792,
4.062808028133262,
3.030178789937383,
4.343201801572293e-16,
5.446115361866737,
3.030178789937383,
4.000657920000001,
2.276474231866737,
4.675906560062618,
4.257105441644913e-16,
4.754461695,
1.5082496662641651,
6.00098688,
1.5683704444994127,
2.1615114747714355,
2.2838939768163154e-16,
4.770911815500587,
5.544573875228566,
6.31641326640089e-16,
1.5848205649999996,
6.1978356837358355,
6.000986880000001,
4.738011574499414,
5.544573875228566,
4.000657920000001,
1.6012706855005867,
2.1615114747714355,
4.00065792,
1.5848205649999996,
6.1978356837358355,
2.0003289600000005,
4.754461695,
1.5082496662641651,
2.0003289600000005
] | [
6.33928226,
0,
3.8816908643002996e-16,
-4.718616378916906e-16,
7.70608535,
4.718616378916906e-16,
0,
0,
8.00131584
] | [
41,
41,
41,
41,
26,
26,
26,
26,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-616481 | NbFeTe2 | Pmna | Fe-Nb-Te | 16 | # generated using pymatgen
data_NbFeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33928226
_cell_length_b 7.70608535
_cell_length_c 8.00131584
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeTe2
_chemical_formula_sum 'Nb4 Fe4 Te8'
_cell_volume 390.87268147
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.29622509 1
Nb Nb1 1 0.00000000 0.50000000 0.79622509 1
Nb Nb2 1 0.00000000 0.50000000 0.20377491 1
Nb Nb3 1 0.50000000 0.50000000 0.70377491 1
Fe Fe4 1 0.14089401 0.60678105 0.50000000 1
Fe Fe5 1 0.64089401 0.39321895 0.00000000 1
Fe Fe6 1 0.85910599 0.39321895 0.50000000 1
Fe Fe7 1 0.35910599 0.60678105 0.00000000 1
Te Te8 1 0.75000000 0.19572190 0.75000000 1
Te Te9 1 0.24740505 0.28049410 0.00000000 1
Te Te10 1 0.75259495 0.71950590 0.00000000 1
Te Te11 1 0.25000000 0.80427810 0.75000000 1
Te Te12 1 0.74740505 0.71950590 0.50000000 1
Te Te13 1 0.25259495 0.28049410 0.50000000 1
Te Te14 1 0.25000000 0.80427810 0.25000000 1
Te Te15 1 0.75000000 0.19572190 0.25000000 1
| 0.016785 | 0 | null | 0.018601 | 5,313.112543 | 32.492176 |
[
0,
0,
0,
4.52646578,
1.6324490786553103,
2.8274847449999996,
4.52646578,
3.2648981573106206,
-8.269322452717868e-16,
2.26323289,
2.4486736179829656,
-1.4137423725000005,
2.26323289,
8.08590194062562e-17,
2.8274847449999996,
2.26323289,
2.4486736179829656,
1.413742372499999
] | [
4.52646578,
0,
2.7716609144635136e-16,
-2.9987603084194077e-16,
4.897347235965931,
-2.827484745000002,
0,
0,
5.654969489999999
] | [
57,
12,
12,
30,
30,
30
] | [
1,
1,
1
] | alex<agm002286631> | LaMg2Zn3 | P6/mmm | La-Mg-Zn | 6 | # generated using pymatgen
data_LaMg2Zn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52646578
_cell_length_b 5.65496949
_cell_length_c 5.65496949
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg2Zn3
_chemical_formula_sum 'La1 Mg2 Zn3'
_cell_volume 125.35752417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.00000000 0.66666667 0.33333333 1
Mg Mg2 1 0.00000000 0.33333333 0.66666667 1
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1
Zn Zn4 1 0.50000000 0.50000000 1.00000000 1
Zn Zn5 1 0.50000000 1.00000000 0.50000000 1
| 0.084757 | null | null | 0.00001 | 2,157.028012 | 57.867039 |
[
3.027324184823421,
1.3351767925852718,
3.4936677943982395,
3.3190817951765785,
5.892660221108079,
1.5833649875978608,
6.200527174823422,
2.2787417142614035,
3.3569233315998113,
0.1458788051765787,
4.949095299431947,
1.720109450396289,
5.43963155704166,
6.82980675123768,
0.08808679546277022,
2.2664285670416593,
4.011948769302346,
3.2153876425313808,
4.07997741295834,
3.2158882443910053,
1.8616451394647204,
0.9067744229583403,
0.3980302624556701,
4.988945986533331,
1.6011901053543454,
2.5770088889951293,
1.1390438261700195,
4.70194741141927,
4.348793150807627,
-0.39711607964533846,
1.5287444214192698,
6.492962369732399,
3.700590517639489,
4.774393095354346,
1.036909617851546,
5.711547299828031,
4.81766155858073,
0.7348746439609517,
1.376442264356612,
1.6444585685807298,
2.8790438628857236,
5.4741488616414395,
1.572012884645654,
6.190927395841805,
-0.6345145178319308,
4.7452158746456545,
4.650828124698221,
3.937988955826081
] | [
6.34640598,
0,
3.886052884748311e-16,
-4.425773731789163e-16,
7.2278370136933505,
-3.5471166880039005,
0,
0,
8.62414947
] | [
41,
41,
41,
41,
26,
26,
26,
26,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002150430> | NbFeTe2 | P2_1/c | Fe-Nb-Te | 16 | # generated using pymatgen
data_NbFeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34640598
_cell_length_b 8.05131447
_cell_length_c 8.62414947
_cell_angle_alpha 116.13985132
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeTe2
_chemical_formula_sum 'Nb4 Fe4 Te8'
_cell_volume 395.59653243
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.47701395 0.18472702 0.48108119 1
Nb Nb1 1 0.52298605 0.81527298 0.51891881 1
Nb Nb2 1 0.97701395 0.31527298 0.51891881 1
Nb Nb3 1 0.02298605 0.68472702 0.48108119 1
Fe Fe4 1 0.85712001 0.94493093 0.39886450 1
Fe Fe5 1 0.35712001 0.55506907 0.60113550 1
Fe Fe6 1 0.64287999 0.44493093 0.39886450 1
Fe Fe7 1 0.14287999 0.05506907 0.60113550 1
Te Te8 1 0.25229872 0.35653943 0.27872091 1
Te Te9 1 0.74088349 0.60167283 0.20142133 1
Te Te10 1 0.24088349 0.89832717 0.79857867 1
Te Te11 1 0.75229872 0.14346057 0.72127909 1
Te Te12 1 0.75911651 0.10167283 0.20142133 1
Te Te13 1 0.25911651 0.39832717 0.79857867 1
Te Te14 1 0.24770128 0.85653943 0.27872091 1
Te Te15 1 0.74770128 0.64346057 0.72127909 1
| 0.007136 | null | null | 0.018677 | 5,313.112543 | 32.839336 |
[
-1.6861760919946376e-16,
2.753734535,
1.6861760919946376e-16,
0,
0,
2.753734535,
1.8107294849999997,
2.753734535,
2.7537345350000004,
1.810729485,
0,
1.1087520339634926e-16,
0,
0,
0
] | [
3.62145897,
0,
2.2175040679269852e-16,
-3.372352183989275e-16,
5.50746907,
3.372352183989275e-16,
0,
0,
5.50746907
] | [
38,
38,
3,
27,
7
] | [
1,
1,
1
] | alex<agm001615631> | Sr2LiCoN | P4/mmm | Co-Li-N-Sr | 5 | # generated using pymatgen
data_Sr2LiCoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62145897
_cell_length_b 5.50746907
_cell_length_c 5.50746907
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LiCoN
_chemical_formula_sum 'Sr2 Li1 Co1 N1'
_cell_volume 109.84687417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.50000000 0.00000000 0.00000000 1
N N4 1 0.00000000 0.00000000 0.00000000 1
| 0.08431 | null | null | 0.000016 | 2,826.09222 | 49.008682 |
[
0,
0,
0,
2.792575207745555,
1.684794568029314,
7.471695581828167,
3.708498477048872,
2.237382209921207,
3.9441522447414235,
0.8820526754055382,
0.5321531008787711,
5.7163477480684275,
5.619021009388889,
3.3900236770717505,
5.699500078501162,
1.5739164401624157,
0.9495629201185997,
3.051736535170364,
4.927157244632011,
2.972613857831922,
8.364111291399224
] | [
4.433685305509948,
0,
1.151202168284795,
2.067388379284479,
3.922176777950521,
1.151202168284795,
0,
0,
9.11344349
] | [
56,
3,
3,
12,
12,
14,
14
] | [
1,
1,
1
] | mp-570771 | BaLi2(MgSi)2 | R-3m | Ba-Li-Mg-Si | 7 | # generated using pymatgen
data_BaLi2(MgSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58070211
_cell_length_b 4.58070211
_cell_length_c 9.11344349
_cell_angle_alpha 75.44462025
_cell_angle_beta 75.44462025
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLi2(MgSi)2
_chemical_formula_sum 'Ba1 Li2 Mg2 Si2'
_cell_volume 158.48002553
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.57044400 0.57044400 0.28866800 1
Li Li2 1 0.42955600 0.42955600 0.71133200 1
Mg Mg3 1 0.86432200 0.86432200 0.40703400 1
Mg Mg4 1 0.13567800 0.13567800 0.59296600 1
Si Si5 1 0.75789900 0.75789900 0.72630300 1
Si Si6 1 0.24210100 0.24210100 0.27369700 1
| 0 | 0 | null | -0 | 1,775.977577 | 39.335537 |
[
-0.20351895074258267,
6.4301022175783205,
-2.419346143479284,
3.904161250625148,
3.593375589426657,
0.12231653904500142,
2.044206087574053,
2.649641368227559,
3.8749035162615995,
-0.14605709597847039,
3.2690793422169637,
2.666114451285903,
0.8817451406633545,
3.1837748415034284,
-1.3635204076481622,
3.399969477467745,
5.251160708135638,
1.6449254922866372,
4.396921287350646,
5.202757976598572,
-1.4408445298005208,
3.208518034313506,
1.8798503744862185,
1.6486511206711973,
4.164441135429583,
1.8852586965175921,
-1.4882709952029187
] | [
6.479837589017149,
0,
-1.7402344873955287,
-0.8535014860429473,
6.669118973270628,
-2.369019330060944,
0,
0,
7.35023644
] | [
55,
46,
53,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005100045> | CsPdICl6 | P1 | Cl-Cs-I-Pd | 9 | # generated using pymatgen
data_CsPdICl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70944940
_cell_length_b 7.12866504
_cell_length_c 7.35023644
_cell_angle_alpha 109.40983274
_cell_angle_beta 105.03272411
_cell_angle_gamma 91.68679640
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPdICl6
_chemical_formula_sum 'Cs1 Pd1 I1 Cl6'
_cell_volume 317.63905504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.09558783 0.96416067 0.00423311 1
Pd Pd1 1 0.67347904 0.53880814 0.34975404 1
I I2 1 0.36780278 0.39730006 0.74231328 1
Cl Cl3 1 0.04202476 0.49018159 0.53066280 1
Cl Cl4 1 0.19895541 0.47739062 0.01546294 1
Cl Cl5 1 0.62841132 0.78738447 0.62635231 1
Cl Cl6 1 0.78130980 0.78012673 0.24039404 1
Cl Cl7 1 0.53228152 0.28187387 0.44117090 1
Cl Cl8 1 0.67991103 0.28268482 0.04960649 1
| 0.04095 | null | null | -0.000001 | 4,451.196852 | 6.233342 |
[
0.2380446217128216,
4.765666751215814,
-0.3863904372890603,
2.3687298463246442,
1.5885555837386043,
3.8448865351402057,
-2.130685224611822,
3.1771111674772095,
3.458496097570734,
0,
0,
0,
-3.169462368309864,
4.7260544020952615,
5.144623478671745,
-1.0919080809137796,
1.628167932859157,
1.7723687164697222,
2.771334520375386,
1.8585567845910007,
1.6403634512742713e-10,
-0.1645600523379187,
4.495665550363418,
3.458496097687109,
5.6217297711475585,
1.8585567845910003,
1.756050860040614,
-3.0149553031100926,
4.495665550363418,
1.7024452378105304
] | [
6.86814491726111,
0,
-3.458496097290323,
-4.261370449223644,
6.354222334954419,
-0.7727808748585322,
0,
0,
7.68977307
] | [
55,
55,
46,
53,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004473630> | Cs2PdICl6 | I4/mmm | Cl-Cs-I-Pd | 10 | # generated using pymatgen
data_Cs2PdICl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68977307
_cell_length_b 7.68977307
_cell_length_c 7.68977307
_cell_angle_alpha 95.76765399
_cell_angle_beta 116.72781769
_cell_angle_gamma 116.72781769
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PdICl6
_chemical_formula_sum 'Cs2 Pd1 I1 Cl6'
_cell_volume 335.59492146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.75000000 0.25000000 1
Cs Cs1 1 0.50000000 0.25000000 0.75000000 1
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1
I I3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.00000000 0.25623402 0.25623402 1
Cl Cl5 1 0.00000000 0.74376598 0.74376598 1
Cl Cl6 1 0.58498324 0.29249162 0.29249162 1
Cl Cl7 1 0.41501676 0.70750838 0.70750838 1
Cl Cl8 1 1.00000000 0.70750838 0.29249162 1
Cl Cl9 1 0.00000000 0.29249162 0.70750838 1
| 0.069065 | null | null | 0.000002 | 4,740.36368 | 10.404603 |
[
2.9871978323628845,
3.594173158578952,
4.285859381272813,
5.97439566491892,
1.8834625958557942,
5.201154162463077,
2.9871978324937487,
0,
4.285859381216884,
2.987197832428223,
1.799658822263401,
0.9152947812448883,
5.974395664853581,
3.677976932171345,
1.8305895624910007,
0,
0,
0,
7.837061200459506,
4.083566828317739,
3.5164956655657624,
4.795859790051354,
0,
6.99535785676727,
1.1245322968222997,
1.3940689261170063,
5.970517878170126,
4.849863368063682,
1.3940689261170063,
2.6012008843070276,
1.178535874936143,
0,
1.5763609056664978,
4.111730129218124,
4.083566828317739,
6.885812659428861
] | [
5.974395664987497,
0,
1.830589562433768,
2.987197832294308,
5.477635754434746,
0.9152947813021209,
0,
0,
6.7411292
] | [
55,
55,
55,
11,
11,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004625164> | Cs3Na2IrO6 | C2/m | Cs-Ir-Na-O | 12 | # generated using pymatgen
data_Cs3Na2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24855677
_cell_length_b 6.30599785
_cell_length_c 6.74112920
_cell_angle_alpha 81.65422562
_cell_angle_beta 72.96463108
_cell_angle_gamma 60.30086727
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Na2IrO6
_chemical_formula_sum 'Cs3 Na2 Ir1 O6'
_cell_volume 220.60725010
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.17192295 0.65615410 0.50000000 1
Cs Cs1 1 0.82807705 0.34384590 0.50000000 1
Cs Cs2 1 0.50000000 0.00000000 0.50000000 1
Na Na3 1 0.33572668 0.32854664 0.00000000 1
Na Na4 1 0.66427332 0.67145336 0.00000000 1
Ir Ir5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.93902569 0.74549806 0.16542845 1
O O7 1 0.80273555 0.00000000 0.81972595 1
O O8 1 0.06097431 0.25450194 0.83457155 1
O O9 1 0.68452375 0.25450194 0.16542845 1
O O10 1 0.19726445 0.00000000 0.18027405 1
O O11 1 0.31547625 0.74549806 0.83457155 1
| 0.042343 | null | null | 0.009044 | 5,747.588189 | 48.701645 |
[
-1.3165131112667234,
4.167769501217234,
5.969206120286037,
4.278084886663088,
0.8952648155258937,
5.969206120286037,
2.874539883713906,
1.7162545632127642,
2.4737553502860368,
0.08703189168245867,
3.3467797535303636,
2.473755350286037,
0,
0,
3.49545077,
0.5935653229972001,
1.014745489044018,
1.9802112886396528,
3.589984795828125,
3.4505277061036694,
0.6540518377322967,
2.3680064523991633,
4.04828882769911,
2.9672994119324216,
1.2480304159798152,
4.820430724080102,
0.6540518377322967,
-0.6284130204317616,
1.6125066106394583,
4.2934588628397785,
1.7135413594165494,
0.24260359266302564,
4.293458862839779
] | [
5.808608820351529,
0,
-1.0216954197139632,
-2.8470370449551656,
5.063034316743128,
-1.0216954197139632,
0,
0,
6.99090154
] | [
55,
55,
11,
11,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004581832> | Cs2Na2IrO6 | C2/m | Cs-Ir-Na-O | 11 | # generated using pymatgen
data_Cs2Na2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89777907
_cell_length_b 5.89777907
_cell_length_c 6.99090154
_cell_angle_alpha 99.97589984
_cell_angle_beta 99.97589984
_cell_angle_gamma 116.45033052
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Na2IrO6
_chemical_formula_sum 'Cs2 Na2 Ir1 O6'
_cell_volume 205.59672222
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.17682377 0.82317623 0.00000000 1
Cs Cs1 1 0.82317623 0.17682377 0.00000000 1
Na Na2 1 0.66102253 0.33897747 0.50000000 1
Na Na3 1 0.33897747 0.66102253 0.50000000 1
Ir Ir4 1 0.00000000 0.00000000 0.50000000 1
O O5 1 0.79957760 0.79957760 0.65816246 1
O O6 1 0.31848621 0.04791664 0.66769800 1
O O7 1 0.20042240 0.20042240 0.34183754 1
O O8 1 0.04791664 0.31848621 0.66769800 1
O O9 1 0.68151379 0.95208336 0.33230200 1
O O10 1 0.95208336 0.68151379 0.33230200 1
| 0.011181 | null | null | 0.00486 | 5,691.677038 | 45.438957 |
[
3.349154186919415,
2.294254412699408,
6.499452979931298,
1.531128238505486,
1.0488611516661728,
3.522018218591037,
4.963553448710808,
3.400158298728136,
9.86340773555445,
0.1131262738013873,
0.07749432793352581,
6.213641319130521,
5.969691237734126,
1.819885067508167,
8.544770846835085,
6.678872131562176,
4.909200649313564,
10.033269948041866,
2.9090724088647457,
4.9062695928826185,
4.211748483319466,
6.556253687163894,
3.3421469829056716,
5.568689359186347,
3.677303319679108,
4.454541432567951,
8.287902496010949,
3.9484414803580736,
0.940349821782742,
3.3280677384588153
] | [
5.3017517922179485,
0,
2.7930710128118434,
1.9151524986028283,
4.943760003618862,
2.7930710128118434,
0,
0,
6.42837536
] | [
55,
11,
11,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004987173> | CsNa2IrO6 | R3 | Cs-Ir-Na-O | 10 | # generated using pymatgen
data_CsNa2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99248010
_cell_length_b 5.99248010
_cell_length_c 6.42837536
_cell_angle_alpha 62.21882354
_cell_angle_beta 62.21882354
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNa2IrO6
_chemical_formula_sum 'Cs1 Na2 Ir1 O6'
_cell_volume 168.49150076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.53592925 0.53592925 0.39221224 1
Na Na1 1 0.78784141 0.78784141 0.63647577 1
Na Na2 1 0.31223233 0.31223233 0.06330301 1
Ir Ir3 1 0.98432482 0.98432482 0.04702554 1
O O4 1 0.63188240 0.00699050 0.26217031 1
O O5 1 0.00699050 0.09895678 0.26217031 1
O O6 1 0.00758338 0.80979056 0.85865948 1
O O7 1 0.32396658 0.00758338 0.85865948 1
O O8 1 0.09895678 0.63188240 0.26217031 1
O O9 1 0.80979056 0.32396658 0.85865948 1
| 0.03187 | null | null | -0.000011 | 5,603.94862 | 49.984173 |
[
6.305767219539641,
1.7579579180962959,
4.52672263265372,
7.039497775609411,
3.676922595286199,
7.685676656869899,
3.0514542526616966,
0.6137053488510239,
6.40029820160984,
4.660211935490309,
4.821175164531471,
4.780536868683692,
3.8558330940760026,
2.717440256691247,
2.0074086500996597,
0,
0,
0,
4.934012760566974,
1.5848629521136284,
7.291421315136465,
1.4282779936541978,
1.0611836271777244,
7.935744756886751,
2.7776534275850313,
3.8500175612688663,
3.889413755157067,
4.488286778800596,
0.4191320068234931,
2.559611044453126,
6.283388194497807,
4.37369688620477,
10.411108083500991,
3.2233794093514083,
5.015748506559001,
8.621224025840405
] | [
5.633598806997047,
0,
1.0315642192300862,
2.0780673811549577,
5.434880513382494,
2.983253080969233,
0,
0,
7.1660177700942125
] | [
55,
55,
11,
11,
11,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004625163> | Cs2Na3IrO6 | C2/m | Cs-Ir-Na-O | 12 | # generated using pymatgen
data_Cs2Na3IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72726464
_cell_length_b 6.53881405
_cell_length_c 7.16601777
_cell_angle_alpha 62.85540562
_cell_angle_beta 79.62356256
_cell_angle_gamma 66.74758930
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Na3IrO6
_chemical_formula_sum 'Cs2 Na3 Ir1 O6'
_cell_volume 219.40867583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.32345843 0.35308314 1
Cs Cs1 1 0.00000000 0.67654157 0.64691686 1
Na Na2 1 0.50000000 0.11291975 0.77416050 1
Na Na3 1 0.50000000 0.88708025 0.22583950 1
Na Na4 1 0.50000000 0.50000000 0.00000000 1
Ir Ir5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.23174712 0.92288110 0.78550937 1
O O7 1 0.81849498 0.80474573 0.00000000 1
O O8 1 0.76825288 0.07711890 0.21449063 1
O O9 1 0.23174712 0.70839047 0.21449063 1
O O10 1 0.18150502 0.19525427 0.00000000 1
O O11 1 0.76825288 0.29160953 0.78550937 1
| 0.006627 | null | null | 0.009124 | 5,500.09328 | 42.244179 |
[
0.952201238016467,
0.5804992833034859,
5.510111588231729,
5.902246023490486,
3.598241054227472,
6.010942411875744,
0,
0,
0,
4.579484181557622,
2.7918334687650104,
10.57965054989194,
3.971040670875353,
2.420902401066056,
8.248960063473497,
2.8834065906316,
1.757837936464902,
3.2720939366339747,
2.2749630799493312,
1.3869068687659485,
0.9414034502155308,
3.952125512324696,
3.831661352529017,
3.947560053154569,
1.6380375215845744,
2.4209024010660563,
7.573493946952904,
2.9023217491822564,
0.34707898500194007,
7.573493946952904,
3.4272236307534767,
2.089370168765479,
5.760527000053736,
5.216409739922379,
1.7578379364649024,
3.9475600531545694
] | [
4.700985769574671,
0,
1.3610597150537362,
2.153461491932282,
4.178740337530958,
1.3610597150537358,
0,
0,
8.79893457
] | [
58,
58,
58,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | mp-570872 | CeCo3 | R-3m | Ce-Co | 12 | # generated using pymatgen
data_CeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89405259
_cell_length_b 4.89405259
_cell_length_c 8.79893457
_cell_angle_alpha 73.85287182
_cell_angle_beta 73.85287182
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCo3
_chemical_formula_sum 'Ce3 Co9'
_cell_volume 172.84802049
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.86108271 0.86108271 0.41675187 1
Ce Ce1 1 0.13891729 0.13891729 0.58324813 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.33189592 0.33189592 0.00431224 1
Co Co4 1 0.42066216 0.42066216 0.24173396 1
Co Co5 1 0.57933784 0.57933784 0.75826604 1
Co Co6 1 0.66810408 0.66810408 0.99568776 1
Co Co7 1 0.08305828 0.57933784 0.75826604 1
Co Co8 1 0.42066216 0.91694172 0.24173396 1
Co Co9 1 0.91694172 0.42066216 0.24173396 1
Co Co10 1 0.50000000 0.50000000 0.50000000 1
Co Co11 1 0.57933784 0.08305828 0.75826604 1
| 0 | 0 | null | -0.002938 | 2,876.849618 | 136.25589 |
[
0,
0,
0,
2.984355593995687,
1.0269509136329014,
2.0437311262582516,
0.6850933387839474,
3.0808527408987043,
2.0437311275298766,
2.2167016241658057,
2.481510221170118,
-0.2462901355751416,
1.4527473086138287,
1.626293433361488,
4.33375238936327
] | [
4.1339867216015564,
0,
-1.3857824700133734,
-0.4645377888219223,
4.1078036545316055,
-1.385782467470124,
0,
0,
6.859027191271625
] | [
57,
12,
12,
30,
30
] | [
1,
1,
1
] | alex<agm002932053> | La(MgZn)2 | I4/mmm | La-Mg-Zn | 5 | # generated using pymatgen
data_La(MgZn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36007331
_cell_length_b 4.36007331
_cell_length_c 6.85902719
_cell_angle_alpha 108.53202542
_cell_angle_beta 108.53202542
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(MgZn)2
_chemical_formula_sum 'La1 Mg2 Zn2'
_cell_volume 116.47729561
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.25000000 0.75000000 0.50000000 1
Mg Mg2 1 0.75000000 0.25000000 0.50000000 1
Zn Zn3 1 0.60409660 0.60409660 0.20819320 1
Zn Zn4 1 0.39590340 0.39590340 0.79180680 1
| 0.069285 | null | null | 0.000126 | 2,209.840382 | 46.674461 |
[
0,
0,
0,
4.024599,
2.818512256492146,
-6.084356431642253e-16,
4.024599,
1.4092561282460727,
2.4409032150000005,
2.0122995,
2.1138841923691096,
1.2204516074999996,
2.0122994999999997,
4.227768384738219,
-1.3322676295501878e-15,
2.0122995,
2.1138841923691096,
-1.2204516075000003
] | [
4.024599,
0,
2.4643561416008196e-16,
-2.588761509953018e-16,
4.227768384738219,
-2.4409032150000014,
0,
0,
4.88180643
] | [
58,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | mp-764 | CeCo5 | P6/mmm | Ce-Co | 6 | # generated using pymatgen
data_CeCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02459900
_cell_length_b 4.88180643
_cell_length_c 4.88180643
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCo5
_chemical_formula_sum 'Ce1 Co5'
_cell_volume 83.06428984
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.00000000 0.33333333 0.66666667 1
Co Co2 1 0.00000000 0.66666667 0.33333333 1
Co Co3 1 0.50000000 0.00000000 0.50000000 1
Co Co4 1 0.50000000 0.50000000 0.00000000 1
Co Co5 1 0.50000000 0.50000000 0.50000000 1
| 0.016485 | 0 | null | 0.003545 | 2,828.906908 | 147.592667 |
[
3.4049017724999997,
7.131846730069601,
1.3346808490122866,
1.1349672574999998,
4.135755769930399,
5.132523264012286,
3.4049017725,
3.3759792300696,
2.4631615659877144,
1.1349672575,
0.3798882699304,
6.261003980987714,
3.4049017724999997,
6.5713146042775,
4.369787152567631,
1.1349672574999998,
4.6962878957225,
0.5719447375676315,
3.4049017725,
2.8154471042775,
7.023740092432369,
1.1349672575,
0.9404203957225,
3.225897677432369,
3.4049017725,
2.28027722495265,
4.655477873357951,
1.1349672575,
1.47559027504735,
0.8576354583579505,
3.4049017724999997,
6.036144724952649,
6.73804937164205,
1.1349672574999998,
5.2314577750473505,
2.94020695664205
] | [
4.53986903,
0,
2.77986803806885e-16,
-4.599611111896572e-16,
7.511735,
4.599611111896572e-16,
0,
0,
7.59568483
] | [
58,
58,
58,
58,
58,
58,
58,
58,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm003295367> | Ce2Co | Pnma | Ce-Co | 12 | # generated using pymatgen
data_Ce2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53986903
_cell_length_b 7.51173500
_cell_length_c 7.59568483
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Co
_chemical_formula_sum 'Ce8 Co4'
_cell_volume 259.03027025
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.94942736 0.17571567 1
Ce Ce1 1 0.25000000 0.55057264 0.67571567 1
Ce Ce2 1 0.75000000 0.44942736 0.32428433 1
Ce Ce3 1 0.25000000 0.05057264 0.82428433 1
Ce Ce4 1 0.75000000 0.87480650 0.57529864 1
Ce Ce5 1 0.25000000 0.62519350 0.07529864 1
Ce Ce6 1 0.75000000 0.37480650 0.92470136 1
Ce Ce7 1 0.25000000 0.12519350 0.42470136 1
Co Co8 1 0.75000000 0.30356199 0.61291088 1
Co Co9 1 0.25000000 0.19643801 0.11291088 1
Co Co10 1 0.75000000 0.80356199 0.88708912 1
Co Co11 1 0.25000000 0.69643801 0.38708912 1
| 0.057368 | null | null | 0.00005 | 3,030.496176 | 84.067062 |
[
5.3023409213874135,
1.5380636918027377,
3.7937995492712884,
3.393431551572083,
0.8445418304235105,
7.087152344514596,
3.117782073790189,
3.7833148893711517,
8.478413530500879,
5.9094505955571615,
3.089793027991925,
6.655971027620409,
3.7023797495891144,
3.4558483494998558,
5.459214220960295,
2.8088338757731584,
1.1720083702948065,
4.086735017597276
] | [
4.700577891582302,
0,
0.9038213383341276,
1.8106357337799701,
4.627856719794662,
2.622511263765537,
0,
0,
6.019616636457905
] | [
58,
58,
58,
58,
27,
27
] | [
1,
1,
1
] | alex<agm002144257> | Ce2Co | C2/m | Ce-Co | 6 | # generated using pymatgen
data_Ce2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78668210
_cell_length_b 5.61898789
_cell_length_c 6.01961664
_cell_angle_alpha 62.17820681
_cell_angle_beta 79.11607093
_cell_angle_gamma 66.13610419
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Co
_chemical_formula_sum 'Ce4 Co2'
_cell_volume 130.94833851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.33234903 0.33530194 1
Ce Ce1 1 0.34837651 0.81750908 0.00000000 1
Ce Ce2 1 0.65162349 0.18249092 0.00000000 1
Ce Ce3 1 0.00000000 0.66765097 0.66469806 1
Co Co4 1 0.50000000 0.74674921 0.50650158 1
Co Co5 1 0.50000000 0.25325079 0.49349842 1
| 0.071778 | null | null | 0.003779 | 3,030.496176 | 86.541023 |
[
4.312834690358233,
3.9586101604118773,
4.80792639565658,
5.316690968468901,
6.0406732094779345,
-1.1109344978374756,
4.6901237586364415,
2.2835197443713415,
1.6795547385568088,
2.2354393030060935,
1.0495747122585943,
3.8171905445222896,
0.764178195239943,
4.382669168888532,
4.000571140086672,
3.218862650870291,
5.61661420100128,
1.8629353341211914,
0.1376109854074814,
0.6255157037819397,
6.7910603764809565,
1.1414672635181498,
2.707578752847997,
0.8721994829869009,
2.007527173598467,
4.999641684944907,
7.193193659802429,
3.4467747802779156,
1.666547228314968,
-1.513067781158947,
4.356233723209848,
3.9686499075484707,
-0.37282838803155915,
3.105158390033227,
6.030633462341342,
4.901717135991154,
1.098068230666535,
2.6975390057114037,
6.05295426667504,
2.349143563843157,
0.6355554509185324,
0.7784087426523275
] | [
5.7092440201631875,
0,
-2.190594821398674,
-0.2549420662868047,
6.666188913259875,
-0.6644434896028145,
0,
0,
8.53516418964497
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm003288701> | Ce5Co2 | C2/c | Ce-Co | 14 | # generated using pymatgen
data_Ce5Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11507751
_cell_length_b 6.70407005
_cell_length_c 8.53516419
_cell_angle_alpha 95.68794932
_cell_angle_beta 110.99143971
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5Co2
_chemical_formula_sum 'Ce10 Co4'
_cell_volume 324.83895383
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.97170672 0.40616592 0.18977693 1
Ce Ce1 1 0.78192979 0.09383408 0.81022307 1
Ce Ce2 1 0.39857804 0.65744749 0.56178515 1
Ce Ce3 1 0.83679289 0.84255251 0.43821485 1
Ce Ce4 1 0.60142196 0.34255251 0.43821485 1
Ce Ce5 1 0.16320711 0.15744749 0.56178515 1
Ce Ce6 1 0.21807021 0.90616592 0.18977693 1
Ce Ce7 1 0.02829328 0.59383408 0.81022307 1
Ce Ce8 1 0.38511819 0.25000000 0.00000000 1
Ce Ce9 1 0.61488181 0.75000000 0.00000000 1
Co Co10 1 0.58427950 0.40465985 0.79468092 1
Co Co11 1 0.78959858 0.09534015 0.20531908 1
Co Co12 1 0.41572050 0.59534015 0.20531908 1
Co Co13 1 0.21040142 0.90465985 0.79468092 1
| 0.010259 | null | null | 0.005165 | 3,042.395059 | 81.031235 |
[
1.9115806245778695,
0.9871922475,
0.9230847817081516,
2.3784549115317986,
2.9615767425,
3.8642432944140435,
1.0628942877736833,
0.9871922475,
6.702634203226571,
1.5297685747276126,
2.9615767425,
9.643792715932463,
3.16600977501587,
0.9871922475,
8.825688201784642,
0.27533942428961206,
2.9615767425,
1.741189295855973,
2.857434178707777,
2.9615767425,
6.88803843759473,
0.5839150205977047,
0.9871922475,
3.678839060045884
] | [
3.441349199305482,
0,
-0.5420835023593871,
-2.4179236520879136e-16,
3.94876899,
2.4179236520879136e-16,
0,
0,
11.108961
] | [
58,
58,
58,
58,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002263666> | CeCo | Cmcm | Ce-Co | 8 | # generated using pymatgen
data_CeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48378226
_cell_length_b 3.94876899
_cell_length_c 11.10896100
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.95171219
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCo
_chemical_formula_sum 'Ce4 Co4'
_cell_volume 150.96070399
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.55547418 0.25000000 0.11019916 1
Ce Ce1 1 0.69114024 0.75000000 0.38157475 1
Ce Ce2 1 0.30885976 0.25000000 0.61842525 1
Ce Ce3 1 0.44452582 0.75000000 0.88980084 1
Co Co4 1 0.91999085 0.25000000 0.83935843 1
Co Co5 1 0.08000915 0.75000000 0.16064157 1
Co Co6 1 0.83032381 0.75000000 0.66056072 1
Co Co7 1 0.16967619 0.25000000 0.33943928 1
| 0.043111 | null | null | 0.000358 | 2,981.570594 | 102.115822 |
[
0.9325230799999997,
3.8743902792217577,
1.2803341738542982,
2.7975692399999996,
1.9584547807782426,
5.742450756145703,
2.7975692399999996,
0.9579677492217574,
2.2310582911457026,
0.9325230799999996,
4.874877310778243,
4.791726638854298,
0.9325230799999998,
0.9273440294308443,
0.3831793684139885,
2.797569239999999,
4.905501030569156,
6.639605561586013,
2.797569239999999,
3.8437665594308448,
3.128213096586012,
0.9325230799999998,
1.989078500569156,
3.8945718334139885
] | [
3.73009232,
0,
2.284022810106062e-16,
-3.571587516325726e-16,
5.83284506,
3.571587516325726e-16,
0,
0,
7.02278493
] | [
58,
58,
58,
58,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002263668> | CeCo | Pnma | Ce-Co | 8 | # generated using pymatgen
data_CeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73009232
_cell_length_b 5.83284506
_cell_length_c 7.02278493
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCo
_chemical_formula_sum 'Ce4 Co4'
_cell_volume 152.79508666
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.25000000 0.66423679 0.18231146 1
Ce Ce1 1 0.75000000 0.33576321 0.81768854 1
Ce Ce2 1 0.75000000 0.16423679 0.31768854 1
Ce Ce3 1 0.25000000 0.83576321 0.68231146 1
Co Co4 1 0.25000000 0.15898657 0.05456231 1
Co Co5 1 0.75000000 0.84101343 0.94543769 1
Co Co6 1 0.75000000 0.65898657 0.44543769 1
Co Co7 1 0.25000000 0.34101343 0.55456231 1
| 0.025427 | null | null | -0.000394 | 2,981.570594 | 99.845909 |
[
1.7227866299999999,
2.9264832799917135,
3.748678485,
1.72278663,
1.3363473600082865,
1.2495594950000002,
-2.249385314214898e-16,
3.673524996400608,
1.2495594950000002,
-3.6084563507673316e-17,
0.589305643599392,
3.748678485
] | [
3.44557326,
0,
2.1098051320433555e-16,
-2.6102309492916313e-16,
4.26283064,
2.6102309492916313e-16,
0,
0,
4.99823798
] | [
58,
58,
27,
27
] | [
1,
1,
1
] | alex<agm002263667> | CeCo | Pmma | Ce-Co | 4 | # generated using pymatgen
data_CeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44557326
_cell_length_b 4.26283064
_cell_length_c 4.99823798
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCo
_chemical_formula_sum 'Ce2 Co2'
_cell_volume 73.41359596
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.68651174 0.75000000 1
Ce Ce1 1 0.50000000 0.31348826 0.25000000 1
Co Co2 1 0.00000000 0.86175720 0.25000000 1
Co Co3 1 0.00000000 0.13824280 0.75000000 1
| 0.09841 | null | null | 0.003199 | 2,981.570594 | 97.062744 |
[
3.0235575157383057,
2.81006298,
3.29714829408855,
0.46378945796796234,
0.93668766,
1.4035687600017324,
2.064394639845206,
2.81006298,
0.39442810913754406,
1.4229523338610621,
0.93668766,
4.306288944952739
] | [
3.487346973706268,
0,
-1.152344515909718,
-2.2942230892396485e-16,
3.74675064,
2.2942230892396485e-16,
0,
0,
5.85306157
] | [
58,
58,
27,
27
] | [
1,
1,
1
] | alex<agm002144256> | CeCo | Cmcm | Ce-Co | 4 | # generated using pymatgen
data_CeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67280367
_cell_length_b 3.74675064
_cell_length_c 5.85306157
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.28540777
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCo
_chemical_formula_sum 'Ce2 Co2'
_cell_volume 76.47738709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.86700794 0.75000000 0.73401588 1
Ce Ce1 1 0.13299206 0.25000000 0.26598412 1
Co Co2 1 0.59196709 0.75000000 0.18393419 1
Co Co3 1 0.40803291 0.25000000 0.81606581 1
| 0 | null | null | -0.000433 | 2,981.570594 | 104.833694 |
[
1.984265002818413,
1.6385311233614697,
0.7825867999246394,
1.1557006810563948,
2.82423481198257,
3.8935120057610324,
0.2375813561770145,
4.566537912345007,
0.8004026853127264,
2.4626499267606694,
4.708434347550638,
-3.508079474209539
] | [
3.2202214293132974,
0,
-0.9558496516078844,
-0.780125950133462,
4.848614033985255,
-2.6282149059292994,
0,
0,
5.902327098076049
] | [
58,
58,
58,
27
] | [
1,
1,
1
] | alex<agm001283383> | Ce3Co | Imm2 | Ce-Co | 4 | # generated using pymatgen
data_Ce3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35908836
_cell_length_b 5.57002407
_cell_length_c 5.90232710
_cell_angle_alpha 118.15444013
_cell_angle_beta 106.53232649
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Co
_chemical_formula_sum 'Ce3 Co1'
_cell_volume 92.15663819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.30194265 0.94182335 0.60388531 1
Ce Ce1 1 0.50000000 0.58248291 1.00000000 1
Ce Ce2 1 0.69805735 0.33793804 0.39611469 1
Co Co3 1 1.00000000 0.97108871 1.00000000 1
| 0.08537 | null | null | -0.000885 | 3,050.81535 | 80.417191 |
[
-3.4479088906346036e-10,
4.598033075906384,
7.128208949999999,
1.7395395849241226,
1.0118771165272606,
2.37606965,
-1.1499204945846464e-10,
1.5335010397880378,
8.975785870152478,
1.7395395846943238,
4.076409152645608,
0.5284927298475224,
1.7395395846943238,
4.076409152645608,
4.223646570152478,
-1.1499204945846464e-10,
1.5335010397880378,
5.280632029847522,
1.7395395848227773,
2.363390986699693,
7.128208949999999,
-2.434455062149557e-10,
3.246519205733952,
2.3760696500000003
] | [
3.47907917,
0,
2.130321584760365e-16,
-1.739539585420668,
5.609910192433645,
3.59643395273048e-16,
0,
0,
9.5042786
] | [
58,
58,
58,
58,
58,
58,
27,
27
] | [
1,
1,
1
] | alex<agm002144261> | Ce3Co | Cmcm | Ce-Co | 8 | # generated using pymatgen
data_Ce3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47907917
_cell_length_b 5.87342237
_cell_length_c 9.50427860
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.22779150
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Co
_chemical_formula_sum 'Ce6 Co2'
_cell_volume 185.49806312
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.40981343 0.81962686 0.75000000 1
Ce Ce1 1 0.59018657 0.18037314 0.25000000 1
Ce Ce2 1 0.13667786 0.27335572 0.94439423 1
Ce Ce3 1 0.86332214 0.72664428 0.05560577 1
Ce Ce4 1 0.86332214 0.72664428 0.44439423 1
Ce Ce5 1 0.13667786 0.27335572 0.55560577 1
Co Co6 1 0.71064428 0.42128856 0.75000000 1
Co Co7 1 0.28935572 0.57871144 0.25000000 1
| 0 | null | null | -0.00001 | 3,050.81535 | 77.910431 |
[
-1.9693444888567704e-10,
4.148722215110169,
2.20671566783999,
1.5926459999245592,
1.5892764393091314,
3.4029962107446665,
1.592645999893142,
2.2511316321017802,
0.4016230431681327,
1.592645999742604,
5.422443156418166,
-0.14894034718706758,
-1.4979004157329332e-11,
0.315555498001135,
5.7586522257717245,
-1.6551695472438623e-10,
3.486867022317521,
5.2080888354165245
] | [
3.185292,
0,
1.9504288260748354e-16,
-1.5926460002723752,
5.737998654419301,
-1.693781681415343,
0,
0,
7.30349356
] | [
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-1094812 | MgCd2 | C2/m | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18529200
_cell_length_b 6.19112641
_cell_length_c 7.30349356
_cell_angle_alpha 105.87753744
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.90674554
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg2 Cd4'
_cell_volume 133.48742128
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.36151300 0.72302600 0.46982500 1
Mg Mg1 1 0.63848700 0.27697400 0.53017500 1
Cd Cd2 1 0.69616000 0.39232000 0.14597500 1
Cd Cd3 1 0.97250300 0.94500600 0.19876700 1
Cd Cd4 1 0.02749700 0.05499400 0.80123300 1
Cd Cd5 1 0.30384000 0.60768000 0.85402500 1
| 0.05134 | 0 | null | 0.000015 | 1,221.951454 | 42.535648 |
[
2.15334439,
0,
8.19693517709789,
-1.3185431573377048e-16,
2.15334439,
2.9953081029021096,
2.15334439,
2.15334439,
2.6370863146754097e-16,
-1.3185431573377048e-16,
2.15334439,
9.536870542579491,
2.15334439,
0,
4.192503305634662,
2.15334439,
0,
1.6553727374205098,
-1.3185431573377048e-16,
2.15334439,
6.999739974365337,
0,
0,
5.59612164,
0,
0,
0,
2.15334439,
2.15334439,
5.59612164
] | [
4.30668878,
0,
2.6370863146754097e-16,
-2.6370863146754097e-16,
4.30668878,
2.6370863146754097e-16,
0,
0,
11.19224328
] | [
57,
57,
12,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | alex<agm003511019> | La2MgZn7 | P-4m2 | La-Mg-Zn | 10 | # generated using pymatgen
data_La2MgZn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30668878
_cell_length_b 4.30668878
_cell_length_c 11.19224328
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgZn7
_chemical_formula_sum 'La2 Mg1 Zn7'
_cell_volume 207.58889600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.73237643 1
La La1 1 0.00000000 0.50000000 0.26762357 1
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1
Zn Zn3 1 0.00000000 0.50000000 0.85209643 1
Zn Zn4 1 0.50000000 0.00000000 0.37459008 1
Zn Zn5 1 0.50000000 0.00000000 0.14790357 1
Zn Zn6 1 0.00000000 0.50000000 0.62540992 1
Zn Zn7 1 0.00000000 0.00000000 0.50000000 1
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1
Zn Zn9 1 0.50000000 0.50000000 0.50000000 1
| 0.027528 | null | null | 0.000187 | 2,293.887399 | 54.203056 |
[
6.684138781776867,
6.201004328753612,
11.008523611654136,
4.06376708537608,
1.6311574474066861,
10.134737844029742,
3.5607075638441548,
7.83482637444085,
2.661716592517072,
4.445594302021015,
7.83482637444085,
8.787693816262069,
6.033365685811224,
5.085785492476491,
7.739439085633878,
1.568519501684764,
2.7716490737557824,
3.565690994448142,
4.201567579427232,
5.085785492476491,
4.453127876791344,
3.3946615206159856,
2.7716490737557824,
6.8689642613322475,
3.9721413058780186,
4.6411013381770525,
10.104184429581055,
1.3290555718770933,
3.197291569823064,
9.222824468118473,
3.053636889765042,
0.011779160143767899,
4.45329429620331,
5.115276471764403,
0.011779160143767899,
7.050340332999431,
3.3896637709248427,
5.455121984580758,
7.156222390498357,
4.372904213911069,
2.398154543065671,
4.217636455336115,
7.0062972111917405,
5.455121984580758,
5.0900406667747795,
6.029074426315984,
2.398154543065671,
8.030633242730271
] | [
5.269368498653855,
0,
1.7571168265589292,
2.597946164003551,
7.849058208293546,
0.8663077783522883,
0,
0,
8.779639310616329
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm003296675> | Ce3Co | Fmm2 | Ce-Co | 16 | # generated using pymatgen
data_Ce3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55461105
_cell_length_b 8.31309378
_cell_length_c 8.77963931
_cell_angle_alpha 84.01834489
_cell_angle_beta 71.55858619
_cell_angle_gamma 70.76584496
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Co
_chemical_formula_sum 'Ce12 Co4'
_cell_volume 363.12219462
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.12101818 0.20996836 0.00000000 1
Ce Ce1 1 0.33125324 0.79218431 0.00000000 1
Ce Ce2 1 0.64846666 0.00181319 0.16793032 1
Ce Ce3 1 0.81639698 0.00181319 0.83206968 1
Ce Ce4 1 0.52209980 0.35205150 0.65236857 1
Ce Ce5 1 0.52987191 0.64688132 0.34655803 1
Ce Ce6 1 0.17446837 0.35205150 0.34763143 1
Ce Ce7 1 0.87642993 0.64688132 0.65344197 1
Ce Ce8 1 0.53770718 0.40870596 0.00000000 1
Ce Ce9 1 0.94861062 0.59265284 0.00000000 1
Ce Ce10 1 0.02998287 0.99849929 0.39124984 1
Ce Ce11 1 0.42123271 0.99849929 0.60875016 1
Co Co12 1 0.01302862 0.30499662 0.68635046 1
Co Co13 1 0.00646284 0.69446595 0.31430146 1
Co Co14 1 0.69937909 0.30499662 0.31364954 1
Co Co15 1 0.32076430 0.69446595 0.68569854 1
| 0.063952 | null | null | 0.003354 | 3,050.81535 | 78.880096 |
[
2.999741970233778,
3.26908610292449,
0.7712768875859969,
1.671467054536283,
1.8215465775727553,
5.707195326934625,
0,
0,
0,
3.9367172221902793,
4.290191575455912,
3.970562762360597,
0.7344918025797811,
0.8004411050413329,
2.507909452160025,
2.116477765833625,
5.0906326804972455,
7.226676697189543,
4.890335771321466,
2.5453163402486223,
7.226676698790774
] | [
5.109462517872871,
0,
-1.4964089653378418,
-0.43825349310281064,
5.0906326804972455,
-1.4964089685403053,
0,
0,
9.471290148398769
] | [
37,
37,
22,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm001077153> | Rb2TiBr4 | I4/mmm | Br-Rb-Ti | 7 | # generated using pymatgen
data_Rb2TiBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32408180
_cell_length_b 5.32408180
_cell_length_c 9.47129015
_cell_angle_alpha 106.32373173
_cell_angle_beta 106.32373173
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TiBr4
_chemical_formula_sum 'Rb2 Ti1 Br4'
_cell_volume 246.35201594
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.64217678 0.64217678 0.28435356 1
Rb Rb1 1 0.35782322 0.35782322 0.71564644 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.84276196 0.84276196 0.68552391 1
Br Br4 1 0.15723804 0.15723804 0.31447609 1
Br Br5 1 0.00000000 0.50000000 0.00000000 1
Br Br6 1 0.50000000 0.00000000 0.00000000 1
| 0.063903 | null | null | 0.008121 | 6,143.084953 | 16.175865 |
[
2.3943371380220375,
4.169281628672211,
8.092624610473097,
3.293298714060746,
2.2609193734401747,
4.510210801645085,
0,
0,
0,
0.5640423616729835,
1.3880230597119596,
6.569356553893515,
5.1235934904098,
5.042177942400427,
6.033478858224667,
1.853603933228475,
1.4848022788404824,
1.4303795460421946,
3.834031918854309,
4.945398723271904,
11.172455866075987
] | [
4.162940694816932,
0,
1.0446375317024466,
1.524695157265852,
6.430201002112386,
2.7410999604157347,
0,
0,
8.81709792
] | [
37,
37,
22,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003445986> | Rb2TiBr4 | C2/m | Br-Rb-Ti | 7 | # generated using pymatgen
data_Rb2TiBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29200918
_cell_length_b 7.15442585
_cell_length_c 8.81709792
_cell_angle_alpha 67.47208778
_cell_angle_beta 75.91321776
_cell_angle_gamma 72.54510984
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TiBr4
_chemical_formula_sum 'Rb2 Ti1 Br4'
_cell_volume 236.02088631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33767937 0.64839056 0.67625071 1
Rb Rb1 1 0.66232063 0.35160944 0.32374929 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.05643167 0.21585998 0.67127667 1
Br Br4 1 0.94356833 0.78414002 0.32872333 1
Br Br5 1 0.36069106 0.23091071 0.04770717 1
Br Br6 1 0.63930894 0.76908929 0.95229283 1
| 0.087246 | null | null | 0.008474 | 6,143.084953 | 7.561577 |
[
0.20165080421455986,
4.807641996071847,
2.8319310163992646,
0,
0,
5.755792295,
7.775765038223705,
3.561872853928153,
8.572439677558771,
4.1903587254336925,
7.746630278928153,
8.534116363378283,
3.9887079212191323,
4.184757425,
-0.05360694802098225,
3.7870571170045726,
0.622884571071847,
2.8702543305797534,
0,
0,
0,
3.9887079212191323,
4.184757425,
5.702185346979018,
1.8552095600351637,
2.7786232729262474,
5.136163855333686,
1.269009898134778,
2.20037391041549,
0.6446180206251219,
0.8336596597519296,
0.246107425457517,
9.036628661346354,
7.143756182686335,
8.123407424542483,
2.367742032611681,
6.708405944303488,
6.169140939584509,
10.759752673332914,
6.122206282403101,
5.590891577073752,
6.26820683862435,
5.843917481254297,
1.4061341520737525,
10.838349202312704,
5.2577178193539105,
1.98438351458451,
6.346803367604139,
4.822367580971062,
3.938649999542483,
3.227229418325372,
3.155048261467203,
4.430864850457517,
8.177141275632664,
2.7196980230843537,
6.38513133541549,
5.0575673263538965,
2.133498361183969,
6.963380697926247,
0.5660214916453317
] | [
7.9774158424382655,
0,
-0.10721389604196502,
-5.124849785734369e-16,
8.36951485,
5.124849785734369e-16,
0,
0,
11.51158459
] | [
37,
37,
37,
37,
37,
37,
22,
22,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003570681> | Rb3TiBr6 | P2_1/c | Br-Rb-Ti | 20 | # generated using pymatgen
data_Rb3TiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97813627
_cell_length_b 8.36951485
_cell_length_c 11.51158459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.76999044
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TiBr6
_chemical_formula_sum 'Rb6 Ti2 Br12'
_cell_volume 768.59512380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.02527771 0.57442302 0.24624248 1
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1
Rb Rb2 1 0.97472229 0.42557698 0.75375752 1
Rb Rb3 1 0.52527771 0.92557698 0.74624248 1
Rb Rb4 1 0.50000000 0.50000000 0.00000000 1
Rb Rb5 1 0.47472229 0.07442302 0.25375752 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
Ti Ti7 1 0.50000000 0.50000000 0.50000000 1
Br Br8 1 0.23255771 0.33199335 0.44833943 1
Br Br9 1 0.15907531 0.26290340 0.05747889 1
Br Br10 1 0.10450247 0.02940522 0.78597631 1
Br Br11 1 0.89549753 0.97059478 0.21402369 1
Br Br12 1 0.84092469 0.73709660 0.94252111 1
Br Br13 1 0.76744229 0.66800665 0.55166057 1
Br Br14 1 0.73255771 0.16800665 0.94833943 1
Br Br15 1 0.65907531 0.23709660 0.55747889 1
Br Br16 1 0.60450247 0.47059478 0.28597631 1
Br Br17 1 0.39549753 0.52940522 0.71402369 1
Br Br18 1 0.34092469 0.76290340 0.44252111 1
Br Br19 1 0.26744229 0.83199335 0.05166057 1
| 0.009836 | null | null | 0.002599 | 6,281.827712 | 7.383521 |
[
2.378767970890575,
1.6820429630860894,
4.1201469850000025,
7.136303912671724,
5.046128889258268,
12.360440955000001,
0,
0,
0,
4.757535941781149,
3.3640859261721796,
8.24029397,
3.7007310667819464,
4.858633713178055,
6.409854232814905,
5.814340816780353,
1.8695381391663022,
10.070733707185097,
6.871145691779555,
4.8586337131780555,
8.24029397,
2.643926191782744,
1.8695381391663037,
8.24029397,
5.814340816780353,
1.8695381391663022,
6.409854232814905,
3.7007310667819464,
4.858633713178055,
10.070733707185097
] | [
7.136303912671725,
0,
4.120146985000001,
2.3787679708905753,
6.728171852344357,
4.120146985000001,
0,
0,
8.24029397
] | [
37,
37,
37,
22,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004482071> | Rb3TiBr6 | Fm-3m | Br-Rb-Ti | 10 | # generated using pymatgen
data_Rb3TiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24029397
_cell_length_b 8.24029397
_cell_length_c 8.24029397
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TiBr6
_chemical_formula_sum 'Rb3 Ti1 Br6'
_cell_volume 395.65177437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.72213282 0.27786718 0.27786718 1
Br Br5 1 0.27786718 0.72213282 0.72213282 1
Br Br6 1 0.72213282 0.72213282 0.27786718 1
Br Br7 1 0.27786718 0.27786718 0.72213282 1
Br Br8 1 0.72213282 0.27786718 0.72213282 1
Br Br9 1 0.27786718 0.72213282 0.27786718 1
| 0.051388 | null | null | 0.002527 | 6,281.827712 | 7.051481 |
[
6.597240883504277,
4.664953765847006,
11.426756399999999,
2.1990802945014254,
1.554984588615668,
3.8089187999999976,
0,
0,
0,
3.2331504348011766,
4.757542337605714,
9.63569437841095,
3.2331504348011766,
4.757542337605714,
5.599980821589047,
5.563170743204525,
1.4623960168569572,
9.63569437841095,
5.563170743204525,
1.4623960168569572,
5.599980821589047,
6.728180897406198,
4.757542337605714,
7.6178376,
2.0681402805995033,
1.4623960168569579,
7.617837599999998
] | [
6.597240883504278,
0,
3.8089188000000007,
2.199080294501425,
6.219938354462674,
3.8089188000000003,
0,
0,
7.617837599999998
] | [
37,
37,
22,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002190900> | Rb2TiBr6 | Fm-3m | Br-Rb-Ti | 9 | # generated using pymatgen
data_Rb2TiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61783760
_cell_length_b 7.61783760
_cell_length_c 7.61783760
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TiBr6
_chemical_formula_sum 'Rb2 Ti1 Br6'
_cell_volume 312.59363639
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.23511423 0.76488577 0.23511423 1
Br Br4 1 0.76488577 0.23511423 0.23511423 1
Br Br5 1 0.23511423 0.76488577 0.76488577 1
Br Br6 1 0.76488577 0.23511423 0.76488577 1
Br Br7 1 0.76488577 0.76488577 0.23511423 1
Br Br8 1 0.23511423 0.23511423 0.76488577 1
| 0 | null | null | -0 | 6,316.325388 | 10.680076 |
[
2.4837652877203324,
1.453186475379188,
3.6386600816814387,
0.5203073627899855,
4.539967976071933,
-0.7991615301046978,
-0.1608379518028994,
0.2528557439050364,
0.2470376413543332,
0.8530531189704442,
4.705542133205902,
2.895575267503662,
-2.9931286002793853,
4.705542133205901,
0.3914548974578117,
-0.77729596166346,
1.2219985794251549,
5.399695637885032,
2.1927555000370464,
1.2219985794251542,
-0.12018071067198795,
-1.1454226852815674,
1.8007360944729072,
1.7593019269013395
] | [
6.816233180950336,
0,
-3.01575597851117,
-3.9269158498606926,
6.173563001385488,
-1.4220656335722714,
0,
0,
7.45357759
] | [
37,
37,
22,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003468381> | Rb2TiBr5 | I4mm | Br-Rb-Ti | 8 | # generated using pymatgen
data_Rb2TiBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45357759
_cell_length_b 7.45357759
_cell_length_c 7.45357759
_cell_angle_alpha 100.99887221
_cell_angle_beta 113.86638701
_cell_angle_gamma 113.86638701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TiBr5
_chemical_formula_sum 'Rb2 Ti1 Br5'
_cell_volume 313.64986156
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.26461138 0.76461138 1
Rb Rb1 1 0.50000000 0.76461138 0.26461138 1
Ti Ti2 1 0.00000000 0.95904217 0.95904217 1
Br Br3 1 0.56426792 0.80205943 0.80205943 1
Br Br4 1 0.00000000 0.23779151 0.80205943 1
Br Br5 1 0.00000000 0.80205943 0.23779151 1
Br Br6 1 0.43573208 0.23779151 0.23779151 1
Br Br7 1 0.00000000 0.70831494 0.70831494 1
| 0.022214 | null | null | 0.003178 | 6,240.898845 | 10.694028 |
[
3.0716138587433335,
5.675496195,
1.4039565353108763,
2.045041660602077,
1.891832065,
8.151009823738828,
4.6187892803472135,
5.675496195,
7.570599751021084,
0.49786623899819754,
1.891832065,
1.9843666080286204,
4.225590881649401,
3.8305225400515717,
6.003412004255707,
0.8910646376960096,
3.7368057199484284,
3.551554354793998,
4.2255908816494,
7.520469849948428,
6.003412004255707,
0.8910646376960099,
0.046858410051572,
3.5515543547939976,
2.1424920489599844,
5.675496195,
8.539422103933973,
2.974163470385426,
1.891832065,
1.0155442551157317,
-2.3168260829265777e-16,
3.78366413,
2.3168260829265777e-16,
0,
0,
0
] | [
5.116655519345411,
0,
-1.2837395509502956,
-4.633652165853155e-16,
7.56732826,
4.633652165853155e-16,
0,
0,
10.83870591
] | [
37,
37,
22,
22,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003740753> | RbTiBr4 | Cmcm | Br-Rb-Ti | 12 | # generated using pymatgen
data_RbTiBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27523942
_cell_length_b 7.56732826
_cell_length_c 10.83870591
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.08445721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTiBr4
_chemical_formula_sum 'Rb2 Ti2 Br8'
_cell_volume 419.66831885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.60031672 0.75000000 0.20063344 1
Rb Rb1 1 0.39968328 0.25000000 0.79936656 1
Ti Ti2 1 0.90269694 0.75000000 0.80539389 1
Ti Ti3 1 0.09730306 0.25000000 0.19460611 1
Br Br4 1 0.82585018 0.50619220 0.65170036 1
Br Br5 1 0.17414982 0.49380780 0.34829964 1
Br Br6 1 0.82585018 0.99380780 0.65170036 1
Br Br7 1 0.17414982 0.00619220 0.34829964 1
Br Br8 1 0.41872900 0.75000000 0.83745801 1
Br Br9 1 0.58127100 0.25000000 0.16254199 1
Br Br10 1 0.00000000 0.50000000 0.00000000 1
Br Br11 1 0.00000000 0.00000000 0.00000000 1
| 0.074371 | null | null | 0.004752 | 6,170.083815 | 8.063558 |
[
6.016847978038676,
2.411172196217134,
7.750281970916299,
5.556132733818707,
2.443998760646398,
2.523041199125918,
2.07695637006225,
6.687525435646398,
5.1667087118142145,
1.616241125842281,
6.654698871217134,
-0.060532059976165245,
1.6393447309492348,
2.0870868500520365,
7.604454167952605,
5.9937443729317215,
6.330613525052037,
0.08529574298752833,
2.9349275692883636,
1.880734586922407,
-0.3752777091835197,
3.152972789681115,
1.9057670659076984,
5.462131261061168,
0.2280270873447875,
4.326783140693896,
7.546246802316263,
4.698161534592594,
6.124261261922407,
8.065027620123654,
0.17224286922491364,
4.390842910156496,
2.7265402939330885,
4.480116314199842,
6.149293740907699,
2.227618649878967,
7.40506201653617,
0.083256465693897,
0.14350310862387064,
7.460846234656043,
0.147316235156496,
4.963209617007045
] | [
7.633089103880957,
0,
-2.5619997890598665,
-5.196821359635161e-16,
8.48705335,
5.196821359635161e-16,
0,
0,
10.2517497
] | [
37,
37,
37,
37,
26,
26,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-568928 | Rb2FeI4 | P2_1 | Fe-I-Rb | 14 | # generated using pymatgen
data_Rb2FeI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05157700
_cell_length_b 8.48705335
_cell_length_c 10.25174970
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.55401322
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2FeI4
_chemical_formula_sum 'Rb4 Fe2 I8'
_cell_volume 664.13330273
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.78825858 0.28410004 0.95298857 1
Rb Rb1 1 0.72790094 0.28796788 0.42801701 1
Rb Rb2 1 0.27209906 0.78796788 0.57198299 1
Rb Rb3 1 0.21174142 0.78410004 0.04701143 1
Fe Fe4 1 0.21476819 0.24591419 0.79544375 1
Fe Fe5 1 0.78523181 0.74591419 0.20455625 1
I I6 1 0.38450063 0.22160042 0.05948378 1
I I7 1 0.41306642 0.22454991 0.63602873 1
I I8 1 0.02987350 0.50980982 0.74355919 1
I I9 1 0.61549937 0.72160042 0.94051622 1
I I10 1 0.02256529 0.51735776 0.27159779 1
I I11 1 0.58693358 0.72454991 0.36397127 1
I I12 1 0.97012650 0.00980982 0.25644081 1
I I13 1 0.97743471 0.01735776 0.72840221 1
| 0.016467 | 0 | null | 0.012046 | 4,820.764912 | 6.378026 |
[
2.3048481473839493,
1.629773754620442,
3.9921140950000007,
6.914544442151846,
4.889321263861325,
11.976342284999998,
0,
0,
0,
7.003509367986643,
4.952228966206869,
7.98422819,
5.80660283137727,
1.5668660522748978,
5.911125256681265,
3.4127897581585214,
4.952228966206869,
5.911125256681266,
3.4127897581585214,
4.952228966206869,
10.057331123318733,
2.21588322154915,
1.5668660522748978,
7.98422819,
5.806602831377271,
1.5668660522748978,
10.057331123318733
] | [
6.914544442151848,
0,
3.992114094999999,
2.3048481473839475,
6.5190950184817655,
3.9921140950000003,
0,
0,
7.984228189999999
] | [
37,
37,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002150524> | Rb2FeI6 | Fm-3m | Fe-I-Rb | 9 | # generated using pymatgen
data_Rb2FeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98422819
_cell_length_b 7.98422819
_cell_length_c 7.98422819
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2FeI6
_chemical_formula_sum 'Rb2 Fe1 I6'
_cell_volume 359.90163884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.75964976 0.75964976 0.24035024 1
I I4 1 0.75964976 0.24035024 0.75964976 1
I I5 1 0.75964976 0.24035024 0.24035024 1
I I6 1 0.24035024 0.75964976 0.24035024 1
I I7 1 0.24035024 0.24035024 0.75964976 1
I I8 1 0.24035024 0.75964976 0.75964976 1
| 0.083136 | null | null | 0.009364 | 4,815.4317 | 10.194197 |
[
2.9125134942573956,
3.8314056973495956,
6.926360958965704,
3.848254007436583,
1.5598737648003693,
3.560004970052677,
1.9767729810782084,
6.102937629898822,
10.292716947878732,
2.245416142614739,
0,
0.6241546814273375,
1.0651865354860202,
6.117790380597054,
4.870067889089416,
0.26900816779929315,
1.5450210141021379,
7.734344665987317,
3.0067224644120865,
0.6134064429552774,
6.587441221903029,
2.818304524102705,
7.049404951743914,
7.26528069602838,
3.73841589328617,
4.815813130972122,
3.955151045240682,
2.0866110952286214,
2.846998263727069,
9.897570872690727,
4.823195807457861,
6.1513390117923,
8.754731140693163,
1.0018311810569303,
1.5114723829068912,
5.097990777238245,
4.454238858354362,
4.032272351744896,
10.08206539628559,
1.3707881301604297,
3.6305390429542945,
3.7706565216458188
] | [
4.490832285229478,
0,
1.248309362854675,
1.3341947032853132,
7.662811394699191,
3.9023025250767334,
0,
0,
8.70211003
] | [
57,
57,
57,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | alex<agm003376634> | La3Mg3Zn8 | Immm | La-Mg-Zn | 14 | # generated using pymatgen
data_La3Mg3Zn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66109975
_cell_length_b 8.70211003
_cell_length_c 8.70211003
_cell_angle_alpha 63.35688820
_cell_angle_beta 74.46575123
_cell_angle_gamma 74.46575123
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Mg3Zn8
_chemical_formula_sum 'La3 Mg3 Zn8'
_cell_volume 299.46049779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
La La1 1 0.79643584 0.20356416 0.20356416 1
La La2 1 0.20356416 0.79643584 0.79643584 1
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1
Mg Mg4 1 1.00000000 0.79837413 0.20162587 1
Mg Mg5 1 1.00000000 0.20162587 0.79837413 1
Zn Zn6 1 0.64574232 0.08004979 0.62846557 1
Zn Zn7 1 0.35425768 0.91995021 0.37153443 1
Zn Zn8 1 0.64574232 0.62846557 0.08004979 1
Zn Zn9 1 0.35425768 0.37153443 0.91995021 1
Zn Zn10 1 0.83551729 0.80275224 0.52621318 1
Zn Zn11 1 0.16448271 0.19724776 0.47378682 1
Zn Zn12 1 0.83551729 0.52621318 0.80275224 1
Zn Zn13 1 0.16448271 0.47378682 0.19724776 1
| 0.025966 | null | null | 0.000131 | 2,292.908828 | 48.563015 |
[
0,
0,
0,
2.7899354600713195,
0.9492511015732071,
2.9159279813042214,
0.758365770118201,
2.8477533047196215,
2.91592798162105,
1.2030728219031381,
1.2873971259800214,
4.625833395078134,
2.345228408286383,
2.509607280312807,
1.2060225678471377
] | [
3.80572030504788,
0,
-0.9897802790126077,
-0.25741907485835813,
3.7970044062928285,
-0.9897802783789504,
0,
0,
7.811416520316829
] | [
55,
27,
27,
34,
34
] | [
1,
1,
1
] | mp-571343 | Cs(CoSe)2 | I4/mmm | Co-Cs-Se | 5 | # generated using pymatgen
data_Cs(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93232400
_cell_length_b 3.93232400
_cell_length_c 7.81141652
_cell_angle_alpha 104.57834796
_cell_angle_beta 104.57834796
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(CoSe)2
_chemical_formula_sum 'Cs1 Co2 Se2'
_cell_volume 112.87759937
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
Se Se3 1 0.33905600 0.33905600 0.67811200 1
Se Se4 1 0.66094400 0.66094400 0.32188800 1
| 0.041173 | 0 | 41.409988 | 0.019637 | 3,464.027953 | 41.780579 |
[
4.623606902319858,
2.728957015709506,
4.839008854235556,
0.6472266870668104,
0.382007780016763,
6.501763856096482,
2.635416794693334,
1.555482397863135,
5.670386355166018,
1.4193214247829555,
0.8377154982109051,
2.279516040617558,
3.851512164603713,
2.273249297515365,
9.06125666971448
] | [
3.5534975684570878,
0,
0.6498047551660187,
1.7173360209295803,
3.11096479572627,
0.6498047551660187,
0,
0,
10.0411632
] | [
71,
71,
6,
17,
17
] | [
1,
1,
1
] | mp-573376 | Lu2CCl2 | R-3m | C-Cl-Lu | 5 | # generated using pymatgen
data_Lu2CCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61242179
_cell_length_b 3.61242179
_cell_length_c 10.04116320
_cell_angle_alpha 79.63719231
_cell_angle_beta 79.63719231
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CCl2
_chemical_formula_sum 'Lu2 C1 Cl2'
_cell_volume 111.00310942
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.12279399 0.12279399 0.63161802 1
Lu Lu1 1 0.87720601 0.87720601 0.36838198 1
C C2 1 0.50000000 0.50000000 0.50000000 1
Cl Cl3 1 0.73072164 0.73072164 0.80783508 1
Cl Cl4 1 0.26927836 0.26927836 0.19216492 1
| 0.000105 | 1.0344 | null | null | 2,765.756761 | 25.409349 |
[
1.8058836300000003,
1.042627399905638,
3.651990253093448,
-1.3179001319881442e-15,
2.085254799811277,
6.236992226906552,
0,
0,
4.94449124,
1.8058836300000003,
1.042627399905638,
7.968299011194642,
-1.3179001319881442e-15,
2.085254799811277,
1.9206834688053585
] | [
3.6117672600000006,
0,
1.0231303950390733e-15,
-1.8058836300000012,
3.127882199716915,
2.2115696071121033e-16,
0,
0,
9.88898248
] | [
71,
71,
6,
17,
17
] | [
1,
1,
1
] | alex<agm002139894> | Lu2CCl2 | P-3m1 | C-Cl-Lu | 5 | # generated using pymatgen
data_Lu2CCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61176726
_cell_length_b 3.61176726
_cell_length_c 9.88898248
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CCl2
_chemical_formula_sum 'Lu2 C1 Cl2'
_cell_volume 111.71763997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333333 0.66666667 0.63070111 1
Lu Lu1 1 0.66666667 0.33333333 0.36929889 1
C C2 1 0.00000000 0.00000000 0.50000000 1
Cl Cl3 1 0.33333333 0.66666667 0.19422458 1
Cl Cl4 1 0.66666667 0.33333333 0.80577542 1
| 0 | null | null | 0 | 2,765.756761 | 25.229721 |
[
1.151882407782408,
0.6969556942116092,
2.5953905406071933,
3.896092747782567,
2.3573621815887296,
6.1441170723424365,
2.523987577782487,
1.5271589379001695,
4.369753806474814,
0,
0,
0
] | [
3.4480073479817523,
0,
0.9248530464748147,
1.5999678075832222,
3.054317875800339,
0.9248530464748147,
0,
0,
6.88980152
] | [
71,
71,
6,
17
] | [
1,
1,
1
] | alex<agm002139917> | Lu2CCl | R-3m | C-Cl-Lu | 4 | # generated using pymatgen
data_Lu2CCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56988905
_cell_length_b 3.56988905
_cell_length_c 6.88980152
_cell_angle_alpha 74.98508219
_cell_angle_beta 74.98508219
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CCl
_chemical_formula_sum 'Lu2 C1 Cl1'
_cell_volume 72.55863904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.77181298 0.77181298 0.68456107 1
Lu Lu1 1 0.22818702 0.22818702 0.31543893 1
C C2 1 0.50000000 0.50000000 0.50000000 1
Cl Cl3 1 0.00000000 0.00000000 0.00000000 1
| 0.032888 | null | null | -0.000029 | 2,878.678588 | 99.836891 |
[
2.7022745361234684,
0.6646540025855807,
2.2132197922348436,
4.139106607781879,
1.8710827498320577,
8.783791642923713,
1.0944512564096716,
8.276122304554768,
5.0048788655718175,
-0.34238081524873737,
7.06969355730829,
-1.5656929851170498,
2.1170577882317536,
0,
9.6812150735503,
0.5535474878569019,
3.0647528304727207,
2.5313490786468695,
0.3685992045654991,
7.352890232827358,
1.6855885587504538,
3.4281265879676415,
1.5878860743129903,
5.532510099056208,
1.89836289626657,
4.470388153570174,
8.681132648390887,
3.2431783046762384,
5.876023476667628,
4.686749579159792
] | [
4.234115576463507,
0,
-0.9259031308496268,
-0.4373897839303666,
8.940776307140348,
-2.0001648503188245,
0,
0,
10.144166638975113
] | [
57,
57,
57,
57,
15,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003657704> | La4PI5 | C2/m | I-La-P | 10 | # generated using pymatgen
data_La4PI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33417020
_cell_length_b 9.17221076
_cell_length_c 10.14416664
_cell_angle_alpha 102.59557748
_cell_angle_beta 102.33508841
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4PI5
_chemical_formula_sum 'La4 P1 I5'
_cell_volume 384.02041515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.35410597 0.92566037 0.70821195 1
La La1 1 0.00082050 0.79072480 0.00164101 1
La La2 1 0.64589403 0.07433963 0.29178805 1
La La3 1 0.99917950 0.20927520 0.99835899 1
P P4 1 0.50000000 0.00000000 0.00000000 1
I I5 1 0.83385489 0.65721625 0.66770978 1
I I6 1 0.82799043 0.17760047 0.65598087 1
I I7 1 0.17200957 0.82239953 0.34401913 1
I I8 1 0.50000000 0.50000000 1.00000000 1
I I9 1 0.16614511 0.34278375 0.33229022 1
| 0 | null | null | 0 | 4,034.091158 | 10.446521 |
[
0.47665187765579264,
0.6891173532565155,
3.9354728765782814,
2.086159429270903,
3.4624068325824724,
7.018930222566585,
-0.31653983141968356,
1.8353041099507832,
6.562961813552421,
2.8793511383463795,
2.316220075888204,
4.391441285592444,
0.502786030891029,
3.0590226565776875,
1.492776378348224,
2.060025276035667,
1.0925015292613,
9.461626720796643
] | [
4.626465112308504,
0,
-0.5618807941144828,
-2.0636538053818083,
4.151524185838988,
-0.4754675258412138,
0,
0,
11.991751419100563
] | [
57,
57,
15,
15,
53,
53
] | [
1,
1,
1
] | alex<agm003603150> | LaPI | C2/m | I-La-P | 6 | # generated using pymatgen
data_LaPI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66046022
_cell_length_b 4.66046022
_cell_length_c 11.99175142
_cell_angle_alpha 95.85559411
_cell_angle_beta 96.92461743
_cell_angle_gamma 115.29445836
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPI
_chemical_formula_sum 'La2 P2 I2'
_cell_volume 230.32415251
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.82293162 0.83400859 0.65694021 1
La La1 1 0.17706838 0.16599141 0.34305979 1
P P2 1 0.87122796 0.55792042 0.42914837 1
P P3 1 0.12877204 0.44207958 0.57085163 1
I I4 1 0.56265196 0.26315673 0.82580869 1
I I5 1 0.43734804 0.73684327 0.17419131 1
| 0.036875 | null | null | -0.000024 | 4,035.648154 | 22.049479 |
[
0,
0,
0,
1.2026272345460407,
1.4009821522489825,
3.0898625779128515,
2.007083440438856,
2.338121071398097,
-0.43888629763963277,
0.5159025995343212,
2.8043274177353092,
1.325488140711814,
2.693808075450575,
0.9347758059117699,
1.3254881395614042
] | [
3.7827608134087023,
0,
-1.472315051589006,
-0.5730501384238054,
3.7391032236470796,
-1.4723150492881867,
0,
0,
5.595606381150412
] | [
39,
15,
15,
44,
44
] | [
1,
1,
1
] | mp-568832 | Y(PRu)2 | I4/mmm | P-Ru-Y | 5 | # generated using pymatgen
data_Y(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05918600
_cell_length_b 4.05918600
_cell_length_c 5.59560638
_cell_angle_alpha 111.26683653
_cell_angle_beta 111.26683653
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(PRu)2
_chemical_formula_sum 'Y1 P2 Ru2'
_cell_volume 79.14500179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.37468400 0.37468400 0.74936800 1
P P2 1 0.62531600 0.62531600 0.25063200 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
Ru Ru4 1 0.25000000 0.75000000 0.50000000 1
| 0 | 0 | null | -0.000001 | 6,131.014749 | 151.376678 |
[
3.643021373949009,
2.496842616050991,
5.566774611050992,
2.4968426160509907,
5.566774611050991,
3.6430213739490096,
0.573089378949009,
0.573089378949009,
0.573089378949009,
5.566774611050991,
3.643021373949009,
2.4968426160509916,
1.1065137015566202,
1.9634182934433795,
4.176445696556621,
4.176445696556621,
1.1065137015566204,
1.96341829344338,
1.9634182934433793,
4.176445696556621,
1.1065137015566209,
5.03335028844338,
5.03335028844338,
5.033350288443381,
3.4960694394218694,
5.7137265455781305,
0.42613744442187035,
0.4261374444218695,
3.49606943942187,
5.7137265455781305,
2.6437945505781304,
2.6437945505781304,
2.643794550578131,
5.7137265455781305,
0.42613744442186974,
3.4960694394218703
] | [
6.13986399,
0,
3.7595823912767985e-16,
-3.7595823912767985e-16,
6.13986399,
3.7595823912767985e-16,
0,
0,
6.13986399
] | [
39,
39,
39,
39,
15,
15,
15,
15,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002350623> | YPRu | P2_13 | P-Ru-Y | 12 | # generated using pymatgen
data_YPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13986399
_cell_length_b 6.13986399
_cell_length_c 6.13986399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPRu
_chemical_formula_sum 'Y4 P4 Ru4'
_cell_volume 231.46016127
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.59333910 0.40666090 0.90666090 1
Y Y1 1 0.40666090 0.90666090 0.59333910 1
Y Y2 1 0.09333910 0.09333910 0.09333910 1
Y Y3 1 0.90666090 0.59333910 0.40666090 1
P P4 1 0.18021795 0.31978205 0.68021795 1
P P5 1 0.68021795 0.18021795 0.31978205 1
P P6 1 0.31978205 0.68021795 0.18021795 1
P P7 1 0.81978205 0.81978205 0.81978205 1
Ru Ru8 1 0.56940503 0.93059497 0.06940503 1
Ru Ru9 1 0.06940503 0.56940503 0.93059497 1
Ru Ru10 1 0.43059497 0.43059497 0.43059497 1
Ru Ru11 1 0.93059497 0.06940503 0.56940503 1
| 0.083911 | null | null | -0.000122 | 5,420.608732 | 108.601654 |
[
3.06420798,
3.4428015250359056,
2.3810547194743217,
1.0214026599999995,
6.600286159964095,
6.166198309474322,
3.06420798,
0.0951056300359056,
1.404088870525679,
1.0214026599999997,
3.2525902649640948,
5.189232460525679,
1.0214026599999997,
4.7530426297346215,
0.8468451790011616,
1.02140266,
1.405346734734622,
2.938298410998839,
3.06420798,
1.9423491602653782,
6.72344200099884,
3.0642079799999995,
5.290045055265379,
4.631988769001162,
1.0214026599999997,
2.345629547118307,
0.4689608950031528,
1.0214026599999995,
5.693325442118307,
3.316182694996848,
3.06420798,
1.0020663478816934,
4.254104485003152,
3.0642079799999995,
4.3497622428816936,
7.101326284996849
] | [
4.08561064,
0,
2.5017149964191844e-16,
-4.0997450623304843e-16,
6.69539179,
4.0997450623304843e-16,
0,
0,
7.57028718
] | [
39,
39,
39,
39,
15,
15,
15,
15,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002179192> | YPRu | Pnma | P-Ru-Y | 12 | # generated using pymatgen
data_YPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08561064
_cell_length_b 6.69539179
_cell_length_c 7.57028718
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPRu
_chemical_formula_sum 'Y4 P4 Ru4'
_cell_volume 207.08341888
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.51420464 0.31452634 1
Y Y1 1 0.25000000 0.98579536 0.81452634 1
Y Y2 1 0.75000000 0.01420464 0.18547366 1
Y Y3 1 0.25000000 0.48579536 0.68547366 1
P P4 1 0.25000000 0.70989761 0.11186434 1
P P5 1 0.25000000 0.20989761 0.38813566 1
P P6 1 0.75000000 0.29010239 0.88813566 1
P P7 1 0.75000000 0.79010239 0.61186434 1
Ru Ru8 1 0.25000000 0.35033492 0.06194757 1
Ru Ru9 1 0.25000000 0.85033492 0.43805243 1
Ru Ru10 1 0.75000000 0.14966508 0.56194757 1
Ru Ru11 1 0.75000000 0.64966508 0.93805243 1
| 0.044961 | null | null | -0.000093 | 5,420.608732 | 137.057053 |
[
-2.2757438560024556e-16,
3.7165717618939875,
4.048329146286684,
1.99116279,
0.9974942778916835,
2.597947084464506,
-1.6067582296805597e-16,
2.6240353231629676,
1.2028472475389742,
1.9911627899999997,
2.092186805074479,
-0.18233789226197755
] | [
3.98232558,
0,
2.4384711373548135e-16,
-2.307719782854066e-16,
3.7687924133893795,
-1.447045974263017,
0,
0,
5.63138235
] | [
39,
39,
15,
44
] | [
1,
1,
1
] | alex<agm003183896> | Y2PRu | Amm2 | P-Ru-Y | 4 | # generated using pymatgen
data_Y2PRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98232558
_cell_length_b 4.03704574
_cell_length_c 5.63138235
_cell_angle_alpha 111.00453292
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2PRu
_chemical_formula_sum 'Y2 P1 Ru1'
_cell_volume 84.51893103
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 1.00000000 0.98614393 0.97228787 1
Y Y1 1 0.50000000 0.26467212 0.52934424 1
P P2 1 1.00000000 0.69625361 0.39250722 1
Ru Ru3 1 0.50000000 0.55513453 0.11026907 1
| 0.070599 | null | null | 0.000023 | 4,611.300369 | 103.864319 |
[
3.1874435252429527,
1.8832780067082189,
5.23026064,
3.211637275443939e-8,
1.8754092580210489,
1.976502276745359e-16,
3.187443557114005,
1.8570598592009038,
3.908910017925223e-16,
-1.6282531863190375,
4.686104896915409,
5.23026064,
-1.576839339770778,
4.661194601159577,
3.9469183421917574e-16,
1.628253187528101,
4.686104896915409,
5.230260640000001,
1.5768393409734152,
4.661194601159577,
5.877989593148069e-16,
1.5612092011759626,
0.9276176315754385,
2.574669128294173,
1.5612092011759626,
0.9276176315754385,
7.885852151705828,
4.813677849063372,
0.9276176315754385,
2.574669128294173,
4.813677849063372,
0.9276176315754385,
7.885852151705828,
3.235286748194576e-8,
3.7086249071121196,
2.682305381740266,
3.235286748194576e-8,
3.7086249071121196,
7.7782158982597345,
3.187443525484198,
3.7533236244117054,
2.526432631120922,
3.187443525484198,
3.7533236244117054,
7.9340886488790785,
3.2104745845918705e-8,
1.7852811574953078,
5.23026064
] | [
6.37488705,
0,
3.903492510354206e-16,
-3.1874435242786983,
5.591260533897599,
3.94090838472754e-16,
0,
0,
10.46052128
] | [
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
13
] | [
1,
1,
1
] | mp-1028211 | CaMg14Al | Amm2 | Al-Ca-Mg | 16 | # generated using pymatgen
data_CaMg14Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37488705
_cell_length_b 6.43599181
_cell_length_c 10.46052128
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.68642737
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg14Al
_chemical_formula_sum 'Ca1 Mg14 Al1'
_cell_volume 372.85120526
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.66841265 0.33682530 0.50000000 1
Mg Mg1 1 0.16770899 0.33541797 1.00000000 1
Mg Mg2 1 0.66606809 0.33213617 0.00000000 1
Mg Mg3 1 0.16363942 0.83811242 0.50000000 1
Mg Mg4 1 0.16947687 0.83365720 1.00000000 1
Mg Mg5 1 0.67447300 0.83811242 0.50000000 1
Mg Mg6 1 0.66418033 0.83365720 0.00000000 1
Mg Mg7 1 0.32785236 0.16590492 0.24613201 1
Mg Mg8 1 0.32785236 0.16590492 0.75386799 1
Mg Mg9 1 0.83805256 0.16590492 0.24613201 1
Mg Mg10 1 0.83805256 0.16590492 0.75386799 1
Mg Mg11 1 0.33164480 0.66328959 0.25642177 1
Mg Mg12 1 0.33164480 0.66328959 0.74357823 1
Mg Mg13 1 0.83564199 0.67128398 0.24152072 1
Mg Mg14 1 0.83564199 0.67128398 0.75847928 1
Al Al15 1 0.15964926 0.31929851 0.50000000 1
| 0.061349 | 0 | null | -0 | 631.512115 | 37.479385 |
[
2.1691625099999996,
4.637064458345955,
1.200814313345955,
2.1691625099999996,
5.671685976654045,
4.637064458345955,
2.16916251,
2.235435831654045,
5.671685976654045,
2.16916251,
1.2008143133459546,
2.2354358316540455,
-3.6847150680104865e-16,
6.017596372400481,
2.5813462274004824,
-2.6275740437053305e-16,
4.291154062599518,
6.017596372400481,
-5.2347767313339114e-17,
0.854903917599518,
4.291154062599518,
-1.580618697438548e-16,
2.581346227400482,
0.8549039175995181,
0,
0,
0,
-2.104096370571939e-16,
3.436250145,
3.436250145
] | [
4.33832502,
0,
2.656457924701939e-16,
-4.208192741143878e-16,
6.87250029,
4.208192741143878e-16,
0,
0,
6.87250029
] | [
39,
39,
39,
39,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003019132> | Y2Si2Au | P4/mbm | Au-Si-Y | 10 | # generated using pymatgen
data_Y2Si2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33832502
_cell_length_b 6.87250029
_cell_length_c 6.87250029
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Si2Au
_chemical_formula_sum 'Y4 Si4 Au2'
_cell_volume 204.90455791
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.67472743 0.17472743 1
Y Y1 1 0.50000000 0.82527257 0.67472743 1
Y Y2 1 0.50000000 0.32527257 0.82527257 1
Y Y3 1 0.50000000 0.17472743 0.32527257 1
Si Si4 1 0.00000000 0.87560511 0.37560511 1
Si Si5 1 1.00000000 0.62439489 0.87560511 1
Si Si6 1 1.00000000 0.12439489 0.62439489 1
Si Si7 1 1.00000000 0.37560511 0.12439489 1
Au Au8 1 0.00000000 0.00000000 0.00000000 1
Au Au9 1 1.00000000 0.50000000 0.50000000 1
| 0.014606 | null | null | -0.000071 | 1,660.167543 | 98.093414 |
[
0.6497114488934937,
1.6700256301384286,
6.57485330233934,
3.9606557967828833,
1.4478889901473737,
1.967144039708908,
5.567671147998919,
3.6299647066943637,
4.519383950151827,
2.2567268001095293,
3.8521013466854184,
9.12709321278226,
3.2560520480477333,
1.6050837355432457,
4.927905337817758,
3.908393539432123,
4.455622959319213,
2.1867511645180113,
2.961330548844679,
3.6949066012895466,
6.1663319146734095,
2.308989057460289,
0.8443673775135792,
8.907486087973156,
1.3571775167763167,
0.5191402544814661,
3.602064472752545,
4.860205080116096,
4.780850082351326,
7.492172779738622
] | [
4.191417941480893,
0,
0.9974761542711806,
2.02596465541152,
5.299990336832792,
0.7918053082199875,
0,
0,
9.30495579
] | [
39,
39,
39,
39,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003395693> | Y2Si2Au | C2/m | Au-Si-Y | 10 | # generated using pymatgen
data_Y2Si2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30847340
_cell_length_b 5.72899520
_cell_length_c 9.30495579
_cell_angle_alpha 82.05571122
_cell_angle_beta 76.61371834
_cell_angle_gamma 67.91241585
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Si2Au
_chemical_formula_sum 'Y4 Si4 Au2'
_cell_volume 206.70470392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00270326 0.31509975 0.67949374 1
Y Y1 1 0.81289636 0.27318710 0.10102018 1
Y Y2 1 0.99729674 0.68490025 0.32050626 1
Y Y3 1 0.18710364 0.72681290 0.89897982 1
Si Si4 1 0.63045387 0.30284654 0.43624572 1
Si Si5 1 0.52612153 0.84068511 0.10707182 1
Si Si6 1 0.36954613 0.69715346 0.56375428 1
Si Si7 1 0.47387847 0.15931489 0.89292818 1
Au Au8 1 0.27645344 0.09795117 0.34914196 1
Au Au9 1 0.72354656 0.90204883 0.65085804 1
| 0.010718 | null | null | 0.000002 | 1,660.167543 | 91.973511 |
[
3.7816959165010973,
0,
4.202184865058382,
1.0224621080784029,
2.119177745,
2.703578198820435,
2.0886064944207345,
2.119177745,
-0.27465535874565483,
2.701242826326148,
0,
1.3452679441737794
] | [
3.83626790155574,
0,
-1.4508323268811443,
-2.595244242238556e-16,
4.23835549,
2.595244242238556e-16,
0,
0,
5.79731563
] | [
39,
39,
14,
79
] | [
1,
1,
1
] | alex<agm003171558> | Y2SiAu | Amm2 | Au-Si-Y | 4 | # generated using pymatgen
data_Y2SiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10144680
_cell_length_b 4.23835549
_cell_length_c 5.79731563
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.71604055
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2SiAu
_chemical_formula_sum 'Y2 Si1 Au1'
_cell_volume 94.26126295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.98577472 1.00000000 0.97154943 1
Y Y1 1 0.26652521 0.50000000 0.53305043 1
Si Si2 1 0.54443708 0.50000000 0.08887416 1
Au Au3 1 0.70413300 0.00000000 0.40826600 1
| 0.02444 | null | null | -0 | 1,706.190881 | 85.740273 |
[
1.06709216,
1.203442029734524,
3.0186551295971746,
3.2012764799999998,
4.276642809501022,
3.0030293190578705,
3.2012764799999998,
4.307900610614689,
-1.0359488705268964,
1.06709216,
1.1721842286208568,
7.057633319181942,
3.20127648,
1.8531603402658063,
0.9996232816702757,
1.0670921599999998,
3.6269244989697396,
5.02206116698477,
1.0670921599999998,
3.6166747674898265,
0.9793968082526436,
3.20127648,
1.863410071745719,
5.042287640402402
] | [
4.26836864,
0,
2.613621996278471e-16,
-3.3555841787128746e-16,
5.480084839235546,
-2.057772371344955,
0,
0,
8.07945682
] | [
39,
39,
39,
39,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003628934> | Y2SiAu | P2_1/m | Au-Si-Y | 8 | # generated using pymatgen
data_Y2SiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26836864
_cell_length_b 5.85369601
_cell_length_c 8.07945682
_cell_angle_alpha 110.58116176
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2SiAu
_chemical_formula_sum 'Y4 Si2 Au2'
_cell_volume 188.98675466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.21960281 0.42955211 1
Y Y1 1 0.75000000 0.78039719 0.57044789 1
Y Y2 1 0.75000000 0.78610108 0.07199348 1
Y Y3 1 0.25000000 0.21389892 0.92800652 1
Si Si4 1 0.75000000 0.33816271 0.20985138 1
Si Si5 1 0.25000000 0.66183729 0.79014862 1
Au Au6 1 0.25000000 0.65996693 0.28930887 1
Au Au7 1 0.75000000 0.34003307 0.71069113 1
| 0.044699 | null | null | 0.000001 | 1,706.190881 | 84.961861 |
[
3.2101665225,
3.4972859826410145,
2.4010120099938166,
1.0700555075,
0.08609018235898519,
6.309320729993816,
3.2101665224999993,
7.080662147641014,
1.5072967100061847,
1.0700555074999998,
3.669466347358985,
5.415605430006184,
1.0700555074999998,
1.9456043372425817,
0.8400521107753234,
1.0700555074999996,
5.5289805022425815,
3.0682566092246772,
3.2101665224999993,
5.221147992757418,
6.976565329224678,
3.2101665225,
1.637771827757418,
4.748360830775323,
1.0700555074999998,
4.8470253892480235,
0.5604338048925859,
1.0700555075,
1.2636492242480233,
3.3478749151074143,
3.2101665224999993,
5.903103105751976,
4.468742524892586,
3.2101665225,
2.319726940751977,
7.256183635107415
] | [
4.28022203,
0,
2.620880104339743e-16,
-4.3883701506081673e-16,
7.16675233,
4.3883701506081673e-16,
0,
0,
7.81661744
] | [
39,
39,
39,
39,
14,
14,
14,
14,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002188511> | YSiAu | Pnma | Au-Si-Y | 12 | # generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28022203
_cell_length_b 7.16675233
_cell_length_c 7.81661744
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAu
_chemical_formula_sum 'Y4 Si4 Au4'
_cell_volume 239.77701653
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.48798756 0.30716765 1
Y Y1 1 0.25000000 0.01201244 0.80716765 1
Y Y2 1 0.75000000 0.98798756 0.19283235 1
Y Y3 1 0.25000000 0.51201244 0.69283235 1
Si Si4 1 0.25000000 0.27147643 0.10747003 1
Si Si5 1 0.25000000 0.77147643 0.39252997 1
Si Si6 1 0.75000000 0.72852357 0.89252997 1
Si Si7 1 0.75000000 0.22852357 0.60747003 1
Au Au8 1 0.25000000 0.67632104 0.07169774 1
Au Au9 1 0.25000000 0.17632104 0.42830226 1
Au Au10 1 0.75000000 0.82367896 0.57169774 1
Au Au11 1 0.75000000 0.32367896 0.92830226 1
| 0.017269 | null | null | -0 | 1,453.08416 | 100.546623 |
[
1.4572767976834269,
1.4085222256390675,
2.14088867038144,
4.453316164142283,
3.9971746850723853,
6.216979858629628,
0.2999698416476192,
0.8418084760859265,
5.062156243467612,
5.61062312017809,
4.563888434625526,
3.295712285543456,
2.6008091974876706,
1.703533107243018,
5.073729047197758,
3.3097837643380386,
3.7021638034684345,
3.2841394818133107
] | [
3.9853564391147507,
0,
1.5788627790966194,
1.9252365227109585,
5.405696910711453,
0.9596673399144486,
0,
0,
5.81933841
] | [
39,
39,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003146988> | YSiAu | Immm | Au-Si-Y | 6 | # generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28670895
_cell_length_b 5.81799417
_cell_length_c 5.81933841
_cell_angle_alpha 80.50577794
_cell_angle_beta 68.38821220
_cell_angle_gamma 68.38296761
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAu
_chemical_formula_sum 'Y2 Si2 Au2'
_cell_volume 125.36966759
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.23978589 0.26056256 0.25986567 1
Y Y1 1 0.76021411 0.73943744 0.74013433 1
Si Si2 1 0.00004018 0.15572617 0.84419347 1
Si Si3 1 0.99995982 0.84427383 0.15580653 1
Au Au4 1 0.50035591 0.31513663 0.68415155 1
Au Au5 1 0.49964409 0.68486337 0.31584845 1
| 0.020094 | null | null | -0.000017 | 1,453.08416 | 96.131653 |
[
0,
0,
0,
0,
0,
3.75865533,
-1.2638777061961186e-17,
2.506577711824631,
2.0264530864477233,
-1.2638777061961186e-17,
2.506577711824631,
5.490857573552278,
2.1707599749999997,
1.2532888559123154,
5.803851627808728,
2.1707599749999997,
1.2532888559123154,
1.7134590321912726
] | [
4.341519950000001,
0,
1.229852507581986e-15,
-2.1707599750000015,
3.7598665677369456,
2.6584142551009387e-16,
0,
0,
7.51731066
] | [
39,
39,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm002188510> | YSiAu | P-6m2 | Au-Si-Y | 6 | # generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34151995
_cell_length_b 4.34151995
_cell_length_c 7.51731066
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAu
_chemical_formula_sum 'Y2 Si2 Au2'
_cell_volume 122.70908904
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.00000000 0.00000000 0.50000000 1
Si Si2 1 0.66666667 0.33333333 0.73042845 1
Si Si3 1 0.66666667 0.33333333 0.26957155 1
Au Au4 1 0.33333333 0.66666667 0.22793511 1
Au Au5 1 0.33333333 0.66666667 0.77206489 1
| 0.00909 | null | null | -0 | 1,453.08416 | 97.974686 |
[
1.945856915,
0,
3.751172345,
1.9458569149999998,
2.14256401,
2.5034357996841557e-16,
-1.311942078407409e-16,
2.14256401,
4.922462330482361,
-1.311942078407409e-16,
2.14256401,
2.579882359517639,
0,
0,
6.136590704144623,
0,
0,
1.3657539858553778
] | [
3.89171383,
0,
2.3829874425534935e-16,
-2.623884156814818e-16,
4.28512802,
2.623884156814818e-16,
0,
0,
7.50234469
] | [
39,
39,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003146994> | YSiAu | Pmmm | Au-Si-Y | 6 | # generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89171383
_cell_length_b 4.28512802
_cell_length_c 7.50234469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAu
_chemical_formula_sum 'Y2 Si2 Au2'
_cell_volume 125.11279085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.00000000 0.50000000 1
Y Y1 1 0.50000000 0.50000000 0.00000000 1
Si Si2 1 0.00000000 0.50000000 0.65612319 1
Si Si3 1 0.00000000 0.50000000 0.34387681 1
Au Au4 1 0.00000000 0.00000000 0.81795638 1
Au Au5 1 0.00000000 0.00000000 0.18204362 1
| 0.017012 | null | null | 0 | 1,453.08416 | 92.731842 |
[
1.844553615356176,
1.970674292623119,
7.17762137942632,
0.7918444028868139,
2.9560114389346794,
3.08126544442632,
3.4101478616832863,
3.643315471621731,
5.077029922900072,
0.27895936902906515,
0.29803311362450824,
1.0855009659058703,
3.222065883916003,
1.3323484922947486,
4.345155710343921,
2.5724597717350735,
0.638325800328371,
1.8173751784153251
] | [
3.9499720402949,
0,
-1.0150904906670744,
-0.26086480958254815,
3.9413485852462387,
-1.0150904905736795,
0,
0,
8.192711870046697
] | [
39,
39,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003146995> | YSiAu | I-4m2 | Au-Si-Y | 6 | # generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07831924
_cell_length_b 4.07831924
_cell_length_c 8.19271187
_cell_angle_alpha 104.41238345
_cell_angle_beta 104.41238345
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAu
_chemical_formula_sum 'Y2 Si2 Au2'
_cell_volume 127.54591368
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.00000000 1
Y Y1 1 0.75000000 0.25000000 0.50000000 1
Si Si2 1 0.92438296 0.92438296 0.84876592 1
Si Si3 1 0.07561704 0.07561704 0.15123408 1
Au Au4 1 0.33804381 0.83804381 0.67608762 1
Au Au5 1 0.16195619 0.66195619 0.32391238 1
| 0.056442 | null | null | 0.000098 | 1,453.08416 | 84.928276 |
[
4.30728012163772,
1.6185257983134587,
6.544493813174526,
1.4510329125943537,
3.601132862134368,
2.14298783812107,
1.6026785246928552,
0.6030902185181557,
1.760618678246796,
4.155634509539218,
4.6165684419296715,
6.9268629730488,
3.142765104400412,
1.3305709577188292,
3.6790607437989866,
2.6155479298316617,
3.889087702728998,
5.008420907496609
] | [
3.9764204680813253,
0,
1.5770273575945335,
1.781892566150748,
5.219658660447827,
1.3087366137010616,
0,
0,
5.80171768
] | [
39,
39,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003146991> | YSiAu | C2/m | Au-Si-Y | 6 | # generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27772545
_cell_length_b 5.66857735
_cell_length_c 5.80171768
_cell_angle_alpha 76.65136822
_cell_angle_beta 68.36698452
_cell_angle_gamma 67.83227749
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAu
_chemical_formula_sum 'Y2 Si2 Au2'
_cell_volume 120.41788507
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.94425278 0.31008269 0.80141176 1
Y Y1 1 0.05574722 0.68991731 0.19858824 1
Si Si2 1 0.35126943 0.11554208 0.18191906 1
Si Si3 1 0.64873057 0.88445792 0.81808094 1
Au Au4 1 0.67611899 0.25491532 0.39284669 1
Au Au5 1 0.32388101 0.74508468 0.60715331 1
| 0.028363 | null | null | -0.000047 | 1,453.08416 | 99.367256 |
[
0,
0,
5.254884465,
1.5957340676961624,
2.789385092626223,
1.1054621776641606e-15,
1.6393429069051366,
2.7642075175698744,
5.254884465000001,
-1.5957340676961653,
2.789385092626222,
2.0139283458069522e-16,
4.787747863094864,
2.7642075175698744,
5.254884465000002,
-1.9067345697271465e-15,
5.553277573244531,
10.509768930000002,
3.213545385000001,
0.037608844108739,
5.254884465000001,
3.213545385,
3.708975672176022,
2.5447250961364367,
3.213545385,
3.708975672176022,
7.965043833863566,
1.608250923377101,
0.9285241035362332,
2.544725096136436,
1.608250923377101,
0.9285241035362332,
7.965043833863565,
4.8188398466229,
0.9285241035362327,
2.5447250961364367,
4.8188398466229,
0.9285241035362327,
7.965043833863566,
-9.779988215570987e-16,
3.710682586165659,
2.6717524692857735,
-9.779988215570987e-16,
3.710682586165659,
7.838016460714227,
0,
0,
0
] | [
6.427090770000001,
0,
1.8206466378074656e-15,
-3.2135453850000024,
5.566023879248488,
3.935458069654999e-16,
0,
0,
10.50976893
] | [
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
13
] | [
1,
1,
1
] | mp-1028190 | CaMg14Al | P-6m2 | Al-Ca-Mg | 16 | # generated using pymatgen
data_CaMg14Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42709077
_cell_length_b 6.42709077
_cell_length_c 10.50976893
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg14Al
_chemical_formula_sum 'Ca1 Mg14 Al1'
_cell_volume 375.96954456
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1
Mg Mg1 1 0.50114501 0.00229002 0.00000000 1
Mg Mg2 1 0.49662157 0.99324314 0.50000000 1
Mg Mg3 1 0.99770998 0.49885499 0.00000000 1
Mg Mg4 1 0.00675686 0.50337843 0.50000000 1
Mg Mg5 1 0.50114501 0.49885499 0.00000000 1
Mg Mg6 1 0.49662157 0.50337843 0.50000000 1
Mg Mg7 1 0.16682000 0.83318000 0.75787050 1
Mg Mg8 1 0.16682000 0.83318000 0.24212950 1
Mg Mg9 1 0.66636000 0.83318000 0.75787050 1
Mg Mg10 1 0.66636000 0.83318000 0.24212950 1
Mg Mg11 1 0.16682000 0.33364000 0.75787050 1
Mg Mg12 1 0.16682000 0.33364000 0.24212950 1
Mg Mg13 1 0.66666667 0.33333333 0.74578390 1
Mg Mg14 1 0.66666667 0.33333333 0.25421610 1
Al Al15 1 0.00000000 0.00000000 0.00000000 1
| 0.072909 | 0 | null | 0 | 631.512115 | 37.744236 |
[
2.8459806375,
0.40411345745534666,
1.5657061921102964,
0.9486602124999998,
3.5322780686199353,
5.551918568267724,
2.8459806375,
1.7928999425953887,
6.946451802399035,
0.9486602124999999,
2.1434915834798933,
0.171172957978986,
2.8459806375,
1.148970648930924,
4.451597737835317,
0.9486602124999998,
2.787420877144358,
2.6660270225427043
] | [
3.79464085,
0,
2.323547385433146e-16,
-2.4103446412994295e-16,
3.936391526075282,
-1.0159943896219792,
0,
0,
8.13361915
] | [
39,
39,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003146990> | YSiAu | Cmcm | Au-Si-Y | 6 | # generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79464085
_cell_length_b 4.06539332
_cell_length_c 8.13361915
_cell_angle_alpha 104.47236038
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAu
_chemical_formula_sum 'Y2 Si2 Au2'
_cell_volume 121.49343161
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.75000000 0.10266089 0.20532177 1
Y Y1 1 0.25000000 0.89733911 0.79467823 1
Si Si2 1 0.75000000 0.45546789 0.91093577 1
Si Si3 1 0.25000000 0.54453211 0.08906423 1
Au Au4 1 0.75000000 0.29188424 0.58376848 1
Au Au5 1 0.25000000 0.70811576 0.41623152 1
| 0.074079 | null | null | -0.000046 | 1,453.08416 | 93.909012 |
[
1.898355,
1.250123582136256,
2.16527756,
-1.5309598434017889e-16,
2.5002471642725115,
-9.866592816839177e-16,
0,
0,
0
] | [
3.79671,
0,
2.324814374395374e-16,
-2.296439765102684e-16,
3.750370746408768,
-2.165277560000001,
0,
0,
4.33055512
] | [
39,
14,
79
] | [
1,
1,
1
] | alex<agm003160726> | YSiAu | P-6m2 | Au-Si-Y | 3 | # generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79671000
_cell_length_b 4.33055512
_cell_length_c 4.33055512
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAu
_chemical_formula_sum 'Y1 Si1 Au1'
_cell_volume 61.66307802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.66666667 0.33333333 1
Si Si1 1 0.00000000 0.33333333 0.66666667 1
Au Au2 1 0.00000000 0.00000000 0.00000000 1
| 0.010946 | null | null | -0.000004 | 1,453.08416 | 99.503723 |
[
0,
0,
3.91204023,
0,
0,
0,
2.1495807749999996,
1.241061039091094,
5.868060345000001,
-9.732644893715541e-16,
2.4821220781821887,
1.9560201149999998,
-9.732644893715541e-16,
2.4821220781821887,
5.868060345000001,
2.1495807749999996,
1.241061039091094,
1.956020115
] | [
4.29916155,
0,
1.217853349439879e-15,
-2.1495807750000013,
3.7231831172732823,
2.632477215612437e-16,
0,
0,
7.82408046
] | [
39,
39,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm002319203> | YSiAu | P6_3/mmc | Au-Si-Y | 6 | # generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29916155
_cell_length_b 4.29916155
_cell_length_c 7.82408046
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAu
_chemical_formula_sum 'Y2 Si2 Au2'
_cell_volume 125.23665777
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.33333333 0.66666667 0.25000000 1
Si Si3 1 0.66666667 0.33333333 0.75000000 1
Au Au4 1 0.66666667 0.33333333 0.25000000 1
Au Au5 1 0.33333333 0.66666667 0.75000000 1
| 0.00253 | null | null | -0.000072 | 1,453.08416 | 96.765038 |
[
3.438676656445782,
1.4682464575472876,
4.609621488442281,
0.5289761734681023,
2.7096473602882702,
9.641824396127173,
0,
0,
0,
1.1743866931349312,
3.391926540660727,
5.662161274242291,
1.8106653320600437,
1.8948277573021581,
1.815943639327433,
2.1569874978538404,
2.2830660605333994,
12.435502245242022,
2.793266136778952,
0.7859672771748305,
8.589284610327164,
0.9936563716656016,
1.0530658780004027,
6.736942886764301,
2.410577790011509,
0.3902425224535334,
10.942105215735129,
1.5570750399023752,
3.787651295382024,
3.3093406688343268,
2.9739964582482825,
3.124827939835155,
7.514502997805153
] | [
4.077931142748701,
0,
0.6557914042119486,
-0.11027831283481743,
4.177893817835558,
0.6924201103575063,
0,
0,
12.90323437
] | [
39,
39,
39,
14,
14,
14,
14,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002241307> | Y3(SiAu)4 | Immm | Au-Si-Y | 11 | # generated using pymatgen
data_Y3(SiAu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13032502
_cell_length_b 4.23631959
_cell_length_c 12.90323437
_cell_angle_alpha 80.59288309
_cell_angle_beta 80.86421336
_cell_angle_gamma 89.98567132
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3(SiAu)4
_chemical_formula_sum 'Y3 Si4 Au4'
_cell_volume 219.83451123
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.85274417 0.35143221 0.29504699 1
Y Y1 1 0.14725583 0.64856779 0.70495301 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.30994120 0.81187476 0.37949757 1
Si Si4 1 0.45628053 0.45353660 0.09320771 1
Si Si5 1 0.54371947 0.54646340 0.90679229 1
Si Si6 1 0.69005880 0.18812524 0.62050243 1
Au Au7 1 0.25048308 0.25205664 0.49585623 1
Au Au8 1 0.59365360 0.09340652 0.81282843 1
Au Au9 1 0.40634640 0.90659348 0.18717157 1
Au Au10 1 0.74951692 0.74794336 0.50414377 1
| 0 | null | null | -0 | 1,365.702833 | 97.975739 |
[
2.098224709679182,
1.718857944050267,
5.16644060252614,
0,
0,
0,
-6.666066087318064e-10,
3.5715042816553817,
1.9146256953377592,
2.098224709558779,
2.3639481021154247,
-0.0766610502971818,
-5.462030777024818e-10,
2.926414123590224,
7.15772734816108,
2.0982247301035186,
4.707998040923903,
3.9694649399597552,
-2.1090942958888516e-8,
0.5823641847817452,
3.111601357904143,
2.0982246887926026,
1.2062954333179492,
2.048342027932223,
2.021997286114638e-8,
4.084066792387699,
5.032724269931675
] | [
4.19644942,
0,
2.5695841749933837e-16,
-2.0982247109874246,
5.290362225705649,
-1.1620060321361025,
0,
0,
8.24307233
] | [
39,
39,
39,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003338067> | Y3(Si2Au)2 | C2/m | Au-Si-Y | 9 | # generated using pymatgen
data_Y3(Si2Au)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19644942
_cell_length_b 5.80867777
_cell_length_c 8.24307233
_cell_angle_alpha 101.53968201
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.17528875
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3(Si2Au)2
_chemical_formula_sum 'Y3 Si4 Au2'
_cell_volume 183.00228516
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.66245182 0.32490364 0.67256241 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 0.33754818 0.67509636 0.32743759 1
Si Si3 1 0.72342025 0.44684050 0.05368997 1
Si Si4 1 0.27657975 0.55315950 0.94631003 1
Si Si5 1 0.94495990 0.88991979 0.60700148 1
Si Si6 1 0.05504010 0.11008021 0.39299852 1
Au Au7 1 0.61400877 0.22801755 0.28063563 1
Au Au8 1 0.38599123 0.77198245 0.71936437 1
| 0 | null | null | 0 | 1,552.072596 | 92.993088 |
[
1.978181455,
1.2871959843144833,
7.085736023448705,
1.9781814549999999,
3.0136826356527666,
3.4471309976970743,
-1.0500913575644608e-16,
1.7149293303107074,
9.733070867420361,
-1.5834372601676282e-16,
2.5859492896565426,
0.7997961537254191,
-6.051783715391483e-17,
0.9883312836982827,
4.885026274349547,
-2.0283502461929407e-16,
3.3125473362689672,
5.647840746796232,
1.978181455,
0.30290989200221086,
10.022721827834726,
1.9781814549999999,
3.9979687279650395,
0.5101451933110536,
-4.9208301249724195e-17,
0.8036325458733887,
2.452738755098297,
-2.1414456052348468e-16,
3.497246074093861,
8.080128266047483
] | [
3.95636291,
0,
2.4225735869984043e-16,
-2.633528617732089e-16,
4.30087861996725,
-0.6286069688542194,
0,
0,
11.16147399
] | [
39,
39,
14,
14,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm002241072> | YSi3Au | P2/m | Au-Si-Y | 10 | # generated using pymatgen
data_YSi3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95636291
_cell_length_b 4.34657378
_cell_length_c 11.16147399
_cell_angle_alpha 98.31534771
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSi3Au
_chemical_formula_sum 'Y2 Si6 Au2'
_cell_volume 189.92181824
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.29928675 0.65169437 1
Y Y1 1 0.50000000 0.70071325 0.34830563 1
Si Si2 1 0.00000000 0.39873930 0.89448053 1
Si Si3 1 0.00000000 0.60126070 0.10551947 1
Si Si4 1 0.00000000 0.22979753 0.45061061 1
Si Si5 1 0.00000000 0.77020247 0.54938939 1
Si Si6 1 0.50000000 0.07042977 0.90194131 1
Si Si7 1 0.50000000 0.92957023 0.09805869 1
Au Au8 1 0.00000000 0.18685311 0.23027388 1
Au Au9 1 0.00000000 0.81314689 0.76972612 1
| 0.07405 | null | null | 0.00029 | 1,384.32382 | 99.141312 |
[
2.420633836241077,
3.1907982825000003,
1.09779993251187,
1.6434617881797449,
1.0635994275,
6.660395205635995,
3.9220331298213797,
3.1907982825000003,
7.255220391784091,
0.14206249459944198,
1.0635994275,
0.5029747463637735,
3.3959153462752885,
3.1907982825000003,
5.022768106573301,
0.6681802781455332,
1.0635994275,
2.7354270315745626,
1.0327633470088071,
3.1907982825000003,
4.184606109711047,
3.0313322774120146,
1.0635994275,
3.573589028436818
] | [
4.064095624420822,
0,
-0.997435001852135,
-2.6050672689256647e-16,
4.25439771,
2.6050672689256647e-16,
0,
0,
8.75563014
] | [
39,
39,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm002240734> | YSi2Au | Cmcm | Au-Si-Y | 8 | # generated using pymatgen
data_YSi2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18470427
_cell_length_b 4.25439771
_cell_length_c 8.75563014
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.78932787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSi2Au
_chemical_formula_sum 'Y2 Si4 Au2'
_cell_volume 151.38728904
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.59561439 0.75000000 0.19323413 1
Y Y1 1 0.40438561 0.25000000 0.80676587 1
Si Si2 1 0.96504450 0.75000000 0.93857203 1
Si Si3 1 0.03495550 0.25000000 0.06142797 1
Si Si4 1 0.83558943 0.75000000 0.66885126 1
Si Si5 1 0.16441057 0.25000000 0.33114874 1
Au Au6 1 0.25411886 0.75000000 0.50688221 1
Au Au7 1 0.74588114 0.25000000 0.49311779 1
| 0.081004 | null | null | -0 | 1,415.881003 | 99.127274 |
[
1.0275423549999998,
3.834655057483273,
6.792542184628389,
3.082627065,
0.2541723904441821,
1.6461540557631607,
1.027542355,
0.7561823100791979,
4.438669582863149,
3.082627065,
3.3326451378482576,
4.000026657528401,
3.082627065,
1.9752560324984232,
8.21977109544302,
1.0275423549999998,
2.113571415429032,
0.21892514494853063,
3.082627065,
1.649606972101845,
5.825240216600983,
1.0275423549999998,
2.4392204758256106,
2.613456023790567
] | [
4.11016942,
0,
2.516752912078167e-16,
-2.5036847231850997e-16,
4.088827447927455,
-0.6914279196084496,
0,
0,
9.13012416
] | [
39,
39,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm002240733> | YSi2Au | P2_1/m | Au-Si-Y | 8 | # generated using pymatgen
data_YSi2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11016942
_cell_length_b 4.14687623
_cell_length_c 9.13012416
_cell_angle_alpha 99.59801814
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSi2Au
_chemical_formula_sum 'Y2 Si4 Au2'
_cell_volume 153.43879910
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.93783734 0.81499320 1
Y Y1 1 0.75000000 0.06216266 0.18500680 1
Si Si2 1 0.25000000 0.18493867 0.50016202 1
Si Si3 1 0.75000000 0.81506133 0.49983798 1
Si Si4 1 0.75000000 0.48308618 0.93687558 1
Si Si5 1 0.25000000 0.51691382 0.06312442 1
Au Au6 1 0.75000000 0.40344255 0.66857707 1
Au Au7 1 0.25000000 0.59655745 0.33142293 1
| 0.068532 | null | null | -0 | 1,415.881003 | 96.257446 |
[
2.0884152256678044,
4.5329286508369835,
1.7903685250000005,
1.0206613875106923e-10,
0.6928054626201398,
5.3711055750000005,
2.1221488409929385e-8,
2.2897735556595435,
1.7903685250000003,
2.0884152045483817,
2.9359605577975794,
5.3711055750000005,
5.607350520721594e-10,
3.8061626054190376,
3.934102801926661,
2.0884152252091357,
1.4195715080380855,
3.2273712980733404,
2.0884152252091357,
1.4195715080380855,
0.35336575192666025,
5.607350520721594e-10,
3.8061626054190376,
6.808108348073341
] | [
4.17683045,
0,
2.5575710205868495e-16,
-2.0884152242301295,
5.225734113457123,
3.4459053647382286e-16,
0,
0,
7.1614741
] | [
39,
39,
14,
14,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002242727> | YSiAu2 | Cmcm | Au-Si-Y | 8 | # generated using pymatgen
data_YSiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17683045
_cell_length_b 5.62759053
_cell_length_c 7.16147410
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.78365271
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiAu2
_chemical_formula_sum 'Y2 Si2 Au4'
_cell_volume 156.31353364
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.93371214 0.86742428 0.25000000 1
Y Y1 1 0.06628786 0.13257572 0.75000000 1
Si Si2 1 0.21908631 0.43817261 0.25000000 1
Si Si3 1 0.78091369 0.56182739 0.75000000 1
Au Au4 1 0.36417492 0.72834984 0.54934260 1
Au Au5 1 0.63582508 0.27165016 0.45065740 1
Au Au6 1 0.63582508 0.27165016 0.04934260 1
Au Au7 1 0.36417492 0.72834984 0.95065740 1
| 0.014316 | null | null | -0 | 1,278.415624 | 109.379669 |
[
0,
0,
0,
1.5364711239179125,
4.0908440642871415,
2.9021278593972326,
3.86639928007581,
2.1125740330472165,
3.8463499545134687,
4.135566560969953,
4.807500143399791,
3.182162548114178,
1.8056384034738497,
1.3959179539345672,
2.2379404527480826,
2.8542179105174483,
1.3959179539345672,
6.343971946643837,
5.453313347569489,
2.1125740330472165,
6.624006635360782,
5.184146068013552,
4.807500143399791,
7.288194042009933,
3.1233851914115927,
4.0908440642871415,
5.679784540244547,
0,
0,
3.346734104423304,
5.824820392392768,
3.101709048667179,
2.360555238163647,
2.3299281566490673,
0,
4.290956199631248,
3.4948922357437007,
3.101709048667179,
8.10980135180231
] | [
4.6598563132981345,
0,
1.888444190415888,
2.3299281581892677,
6.203418097334358,
0.9442220954955188,
0,
0,
6.693468208846609
] | [
63,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | mp-569200 | Eu(Al2Fe)4 | I4/mmm | Al-Eu-Fe | 13 | # generated using pymatgen
data_Eu(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02797000
_cell_length_b 6.69346821
_cell_length_c 6.69346821
_cell_angle_alpha 81.89045291
_cell_angle_beta 67.93935286
_cell_angle_gamma 67.93935286
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(Al2Fe)4
_chemical_formula_sum 'Eu1 Al8 Fe4'
_cell_volume 193.48833279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.65945000 0.34055000 0.34055000 1
Al Al2 1 1.00000000 0.65945000 0.34055000 1
Al Al3 1 0.27497600 0.22502400 0.22502400 1
Al Al4 1 0.50000000 0.77497600 0.22502400 1
Al Al5 1 0.72502400 0.77497600 0.77497600 1
Al Al6 1 0.34055000 0.65945000 0.65945000 1
Al Al7 1 0.50000000 0.22502400 0.77497600 1
Al Al8 1 1.00000000 0.34055000 0.65945000 1
Fe Fe9 1 0.50000000 0.00000000 0.50000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.00000000 0.00000000 0.50000000 1
Fe Fe12 1 0.50000000 0.50000000 0.00000000 1
| 0.004067 | 0 | null | 0.06555 | 1,690.931919 | 117.565094 |
[
1.9672807799999998,
1.96728078,
1.7374497293863442,
1.9672807799999998,
1.96728078,
5.677387017222462,
1.9672807799999998,
1.96728078,
9.666916165,
1.9672807799999998,
1.96728078,
13.656445312777537,
1.9672807799999998,
1.96728078,
17.59638260061366,
0,
0,
3.702728178919468,
0,
0,
7.683521141220372,
0,
0,
11.650311188779627,
0,
0,
15.631104151080532,
0,
0,
0
] | [
3.93456156,
0,
2.4092241102511083e-16,
-2.4092241102511083e-16,
3.93456156,
2.4092241102511083e-16,
0,
0,
19.33383233
] | [
20,
20,
20,
20,
20,
12,
12,
12,
12,
13
] | [
1,
1,
1
] | alex<agm003649232> | Ca5Mg4Al | P4/mmm | Al-Ca-Mg | 10 | # generated using pymatgen
data_Ca5Mg4Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93456156
_cell_length_b 3.93456156
_cell_length_c 19.33383233
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg4Al
_chemical_formula_sum 'Ca5 Mg4 Al1'
_cell_volume 299.30270174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.08986577 1
Ca Ca1 1 0.50000000 0.50000000 0.29365037 1
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1
Ca Ca3 1 0.50000000 0.50000000 0.70634963 1
Ca Ca4 1 0.50000000 0.50000000 0.91013423 1
Mg Mg5 1 0.00000000 0.00000000 0.19151548 1
Mg Mg6 1 0.00000000 0.00000000 0.39741325 1
Mg Mg7 1 0.00000000 0.00000000 0.60258675 1
Mg Mg8 1 0.00000000 0.00000000 0.80848452 1
Al Al9 1 0.00000000 0.00000000 0.00000000 1
| 0.044842 | null | null | 0.000384 | 1,158.922812 | 31.536476 |
[
0,
0,
0,
1.2507551451774075,
1.34431617112083,
4.660865128198548,
2.4394303006004945,
2.6219085438615117,
1.147646682852713,
2.910820903623585,
0.9915561787455854,
2.9042559051827057,
0.7793645421543173,
2.974668536236756,
2.904255905868556
] | [
3.976549084358219,
0,
-1.0671171755031446,
-0.28636363858031616,
3.966224714982342,
-1.0671171741314442,
0,
0,
7.94274616068585
] | [
55,
33,
33,
44,
44
] | [
1,
1,
1
] | mp-570837 | Cs(AsRu)2 | I4/mmm | As-Cs-Ru | 5 | # generated using pymatgen
data_Cs(AsRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11724200
_cell_length_b 4.11724200
_cell_length_c 7.94274616
_cell_angle_alpha 105.02156156
_cell_angle_beta 105.02156156
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(AsRu)2
_chemical_formula_sum 'Cs1 As2 Ru2'
_cell_volume 125.27209703
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
As As1 1 0.33894100 0.33894100 0.67788200 1
As As2 1 0.66105900 0.66105900 0.32211800 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
| 0 | 0 | null | 0.000002 | 6,215.70643 | 55.078571 |
[
3.155492775,
3.271565961615033,
9.221179217405522,
1.051830925,
0.9341611289729632,
2.695436786462698,
1.051830925,
1.0971152214503839,
7.261640205059614,
3.155492775,
3.108611869137612,
4.654975798808606,
1.0518309249999998,
3.1546843476968767,
5.921062457438749,
3.155492775,
1.0510427428911198,
5.99555354642947
] | [
4.2073237,
0,
2.5762427510908995e-16,
-2.57526510978795e-16,
4.205727090587996,
-0.1503137761317814,
0,
0,
12.06692978
] | [
55,
55,
33,
33,
44,
44
] | [
1,
1,
1
] | alex<agm003270254> | CsAsRu | P2_1/m | As-Cs-Ru | 6 | # generated using pymatgen
data_CsAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20732370
_cell_length_b 4.20841236
_cell_length_c 12.06692978
_cell_angle_alpha 92.04689476
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAsRu
_chemical_formula_sum 'Cs2 As2 Ru2'
_cell_volume 213.52257612
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.77788356 0.77385930 1
Cs Cs1 1 0.25000000 0.22211644 0.22614070 1
As As2 1 0.25000000 0.26086220 0.60502974 1
As As3 1 0.75000000 0.73913780 0.39497026 1
Ru Ru4 1 0.25000000 0.75009250 0.50002874 1
Ru Ru5 1 0.75000000 0.24990750 0.49997126 1
| 0 | null | null | 0.000206 | 6,169.301713 | 44.476185 |
[
2.671796089233529,
0.46934179925903086,
2.4262021544604804,
1.3854958553207,
3.6515662656050347,
8.849196899210733,
3.2477953047476107,
1.2470424538958227,
6.938007113396888,
0.8094966398066187,
2.873865610968243,
4.3373919402743235,
3.043290739692321,
3.090952451653201,
5.332205935342396,
1.0140012048619076,
1.0299556132108645,
5.943193118328818
] | [
4.146506776674775,
0,
-0.5292787465080913,
-0.08921483212054543,
4.120908064864065,
-0.698932100350432,
0,
0,
12.503609900529735
] | [
55,
55,
33,
33,
44,
44
] | [
1,
1,
1
] | alex<agm003270255> | CsAsRu | C2/m | As-Cs-Ru | 6 | # generated using pymatgen
data_CsAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18015005
_cell_length_b 4.18071150
_cell_length_c 12.50360990
_cell_angle_alpha 99.62390902
_cell_angle_beta 97.27415459
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAsRu
_chemical_formula_sum 'Cs2 As2 Ru2'
_cell_volume 213.65384903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.35320086 0.88610719 0.77221438 1
Cs Cs1 1 0.64679914 0.11389281 0.22778562 1
As As2 1 0.21022849 0.69738648 0.39477297 1
As As3 1 0.78977151 0.30261352 0.60522703 1
Ru Ru4 1 0.24992098 0.24993414 0.49986828 1
Ru Ru5 1 0.75007902 0.75006586 0.50013172 1
| 0.002537 | null | null | 0.000013 | 6,169.301713 | 44.026066 |
[
-1.2860562689561326e-16,
2.100289275,
3.304229298053273,
2.100289275,
0,
8.682142511946727,
-1.2860562689561326e-16,
2.100289275,
10.724155796463089,
2.100289275,
0,
1.2622160135369107,
0,
0,
0,
2.100289275,
2.100289275,
2.5721125379122653e-16
] | [
4.20057855,
0,
2.5721125379122653e-16,
-2.5721125379122653e-16,
4.20057855,
2.5721125379122653e-16,
0,
0,
11.98637181
] | [
55,
55,
33,
33,
44,
44
] | [
1,
1,
1
] | alex<agm002329875> | CsAsRu | P4/nmm | As-Cs-Ru | 6 | # generated using pymatgen
data_CsAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20057855
_cell_length_b 4.20057855
_cell_length_c 11.98637181
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAsRu
_chemical_formula_sum 'Cs2 As2 Ru2'
_cell_volume 211.49785466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.27566551 1
Cs Cs1 1 0.50000000 0.00000000 0.72433449 1
As As2 1 0.00000000 0.50000000 0.89469574 1
As As3 1 0.50000000 0.00000000 0.10530426 1
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 0.00000000 1
| 0.000258 | null | null | -0.000001 | 6,169.301713 | 44.393238 |
[
2.7281734258487487,
3.0675951827905608,
8.51472070551989,
1.411144438082998,
1.1159184048884527,
3.159910266339194,
3.2505499793897754,
3.164540036003798,
0.8530163969504522,
0.8887678845419713,
1.0189735516752156,
10.821614574908633,
1.0297919036797174,
3.1373930071576694,
12.049101500886946,
3.1095259602520295,
1.046120580521344,
-0.3744705290278624
] | [
4.149572607454512,
0,
-0.4731357683786467,
-0.010254743522764644,
4.1835135876790135,
-0.08772955976226753,
0,
0,
12.2354963
] | [
55,
55,
33,
33,
44,
44
] | [
1,
1,
1
] | alex<agm003270253> | CsAsRu | P-1 | As-Cs-Ru | 6 | # generated using pymatgen
data_CsAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17645906
_cell_length_b 4.18444591
_cell_length_c 12.23549630
_cell_angle_alpha 91.20133034
_cell_angle_beta 96.50479372
_cell_angle_gamma 90.00342542
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAsRu
_chemical_formula_sum 'Cs2 As2 Ru2'
_cell_volume 212.40568787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.65927098 0.73325809 0.72665412 1
Cs Cs1 1 0.34072902 0.26674191 0.27334588 1
As As2 1 0.78521508 0.75643116 0.10550378 1
As As3 1 0.21478492 0.24356884 0.89449622 1
Ru Ru4 1 0.25002150 0.74994211 0.99981132 1
Ru Ru5 1 0.74997850 0.25005789 0.00018868 1
| 0.000012 | null | null | 0 | 6,169.301713 | 44.231197 |
[
1.646204241717633,
3.8847059235793755,
5.868839898467083,
2.6316830521184134,
6.681555814334143,
-0.2877050306734955,
3.49007529717729,
5.015196757945226,
2.7725265775955967,
4.8083817957926165,
1.6882984671862749,
7.472386881032862,
0.8074091062515039,
2.0643619347076942,
2.878473240571008,
1.6658013513103793,
0.3980028783187775,
5.938704848840101,
2.651280161711161,
3.194852769073545,
-0.2178400803004784,
-0.5108973923638228,
5.391260225466645,
-1.8213870628662578,
3.9140877363381095,
2.1640517493000697,
4.284162263804432,
0.3833966670906847,
4.915506943352851,
1.3668375543621734,
2.514540670360498,
0,
-0.7053263778108424
] | [
5.029081340720996,
0,
-1.4106527556216848,
-0.7315969372922025,
7.07955869265292,
-2.6081971566725923,
0,
0,
9.669849730460882
] | [
57,
57,
57,
57,
57,
57,
57,
57,
13,
13,
31
] | [
1,
1,
1
] | alex<agm003531057> | La8Al2Ga | C2/m | Al-Ga-La | 11 | # generated using pymatgen
data_La8Al2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22317914
_cell_length_b 7.58011067
_cell_length_c 9.66984973
_cell_angle_alpha 110.12590873
_cell_angle_beta 105.66876001
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La8Al2Ga
_chemical_formula_sum 'La8 Al2 Ga1'
_cell_volume 344.28220178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.59283871 0.45127852 0.18567743 1
La La1 1 0.33941202 0.05621860 0.67882405 1
La La2 1 0.20296728 0.29159472 0.40593455 1
La La3 1 0.00919290 0.76152490 0.01838581 1
La La4 1 0.79703272 0.70840528 0.59406545 1
La La5 1 0.66058798 0.94378140 0.32117595 1
La La6 1 0.40716129 0.54872148 0.81432257 1
La La7 1 0.99080710 0.23847510 0.98161419 1
Al Al8 1 0.17724151 0.69432392 0.35448301 1
Al Al9 1 0.82275849 0.30567608 0.64551699 1
Ga Ga10 1 0.50000000 0.00000000 0.00000000 1
| 0.033994 | null | null | 0.001679 | 2,940.484814 | 42.624882 |
[
0,
0,
0,
0,
0,
3.49450333,
2.32004417,
0,
4.891129250859922,
-1.4206173333354888e-16,
2.32004417,
4.891129250859922,
2.32004417,
2.32004417,
2.8412346666709777e-16,
-1.4206173333354888e-16,
2.32004417,
2.097877409140079,
2.32004417,
0,
2.097877409140079
] | [
4.64008834,
0,
2.8412346666709777e-16,
-2.8412346666709777e-16,
4.64008834,
2.8412346666709777e-16,
0,
0,
6.98900666
] | [
57,
13,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002367731> | LaAlGa5 | P4/mmm | Al-Ga-La | 7 | # generated using pymatgen
data_LaAlGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64008834
_cell_length_b 4.64008834
_cell_length_c 6.98900666
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlGa5
_chemical_formula_sum 'La1 Al1 Ga5'
_cell_volume 150.47624752
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ga Ga2 1 0.50000000 0.00000000 0.69983182 1
Ga Ga3 1 0.00000000 0.50000000 0.69983182 1
Ga Ga4 1 0.50000000 0.50000000 0.00000000 1
Ga Ga5 1 0.00000000 0.50000000 0.30016818 1
Ga Ga6 1 0.50000000 0.00000000 0.30016818 1
| 0.070025 | null | null | -0.000227 | 2,176.778665 | 61.070965 |
[
4.938922047796036,
4.747557053564829,
4.638691876859829,
0.6321417575885028,
3.3538028264351727,
1.6710504332646459,
3.4176736602807725,
0.6968771135648276,
0.6173113683268833,
2.1533901451037663,
7.404482766435172,
5.692430941797591,
0,
0,
0,
2.785531902692269,
4.05067994,
-1.0537390649377623,
2.6130232991415183,
6.07601991,
2.698849133538731,
0.17250860355075073,
2.02533997,
4.664632241523507,
2.9580405062430204,
2.02533997,
3.6108931765857446,
5.398555201833788,
6.07601991,
1.6451100686009683,
1.6912947479959481,
6.07601991,
0.26228360267418904,
1.0942371546963208,
2.02533997,
7.101197772388048,
3.8797690573885903,
2.02533997,
6.047458707450286,
4.476826650688218,
6.07601991,
-0.7914554622635734,
4.558518000509111,
7.834711558882483,
3.6331036391202995,
1.0125458048754268,
0.26664832111751763,
2.676638671004175,
3.7980777075676957,
3.7840316188824827,
1.622899606066413,
1.7729860978168426,
4.317328261117518,
4.686842704058062
] | [
5.571063805384539,
0,
-2.107478129875525,
-4.960652222891393e-16,
8.10135988,
4.960652222891393e-16,
0,
0,
8.41722044
] | [
57,
57,
57,
57,
13,
13,
13,
13,
13,
13,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003335445> | La2Al3Ga4 | Cmce | Al-Ga-La | 18 | # generated using pymatgen
data_La2Al3Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95635929
_cell_length_b 8.10135988
_cell_length_c 8.41722044
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.72113283
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al3Ga4
_chemical_formula_sum 'La4 Al6 Ga8'
_cell_volume 379.89603343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.88653123 0.58601977 0.77306245 1
La La1 1 0.11346877 0.41398023 0.22693755 1
La La2 1 0.61346877 0.08601977 0.22693755 1
La La3 1 0.38653123 0.91398023 0.77306245 1
Al Al4 1 0.00000000 0.00000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Al Al6 1 0.46903489 0.75000000 0.43806978 1
Al Al7 1 0.03096511 0.25000000 0.56193022 1
Al Al8 1 0.53096511 0.25000000 0.56193022 1
Al Al9 1 0.96903489 0.75000000 0.43806978 1
Ga Ga10 1 0.30358560 0.75000000 0.10717120 1
Ga Ga11 1 0.19641440 0.25000000 0.89282880 1
Ga Ga12 1 0.69641440 0.25000000 0.89282880 1
Ga Ga13 1 0.80358560 0.75000000 0.10717120 1
Ga Ga14 1 0.81824911 0.96708598 0.63649821 1
Ga Ga15 1 0.18175089 0.03291402 0.36350179 1
Ga Ga16 1 0.68175089 0.46708598 0.36350179 1
Ga Ga17 1 0.31824911 0.53291402 0.63649821 1
| 0.055027 | null | null | 0.000106 | 2,308.568921 | 61.78614 |
[
-1.6460305472615785e-16,
2.688171885,
1.6460305472615785e-16,
0,
0,
2.688171885,
1.8859336449999997,
2.688171885,
2.6881718850000005,
1.885933645,
0,
1.1548013008767753e-16
] | [
3.77186729,
0,
2.3096026017535506e-16,
-3.292061094523157e-16,
5.37634377,
3.292061094523157e-16,
0,
0,
5.37634377
] | [
57,
57,
13,
31
] | [
1,
1,
1
] | alex<agm001197031> | La2AlGa | P4/mmm | Al-Ga-La | 4 | # generated using pymatgen
data_La2AlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77186729
_cell_length_b 5.37634377
_cell_length_c 5.37634377
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AlGa
_chemical_formula_sum 'La2 Al1 Ga1'
_cell_volume 109.02609698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1
La La1 1 0.00000000 0.00000000 0.50000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.50000000 0.00000000 0.00000000 1
| 0.047068 | null | null | -0.000122 | 2,725.305657 | 60.817078 |
[
1.5461413881725905,
1.0932870602500215,
2.677995440000001,
4.638424164517771,
3.2798611807500624,
8.03398632,
3.092282776345181,
2.186574120500042,
5.35599088,
0,
0,
0
] | [
4.638424164517771,
0,
2.6779954400000006,
1.5461413881725903,
4.373148241000083,
2.6779954400000006,
0,
0,
5.35599088
] | [
57,
57,
13,
31
] | [
1,
1,
1
] | alex<agm002327681> | La2AlGa | Fm-3m | Al-Ga-La | 4 | # generated using pymatgen
data_La2AlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35599088
_cell_length_b 5.35599088
_cell_length_c 5.35599088
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AlGa
_chemical_formula_sum 'La2 Al1 Ga1'
_cell_volume 108.64368530
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.75000000 0.75000000 1
La La1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
| 0.054417 | null | null | -0.000069 | 2,725.305657 | 58.792431 |
[
2.13945965,
2.29681182,
1.2287030482814685,
0,
0,
6.829671841718532,
2.13945965,
0,
4.095310681911141,
-1.4063916218034033e-16,
2.29681182,
3.9630642080888583,
2.13945965,
2.29681182,
5.956862730098971,
0,
0,
2.101512159901029
] | [
4.2789193,
0,
2.6200824122774166e-16,
-2.8127832436068066e-16,
4.59362364,
2.8127832436068066e-16,
0,
0,
8.05837489
] | [
20,
20,
12,
12,
13,
13
] | [
1,
1,
1
] | alex<agm003605467> | CaMgAl | Pmmn | Al-Ca-Mg | 6 | # generated using pymatgen
data_CaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27891930
_cell_length_b 4.59362364
_cell_length_c 8.05837489
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgAl
_chemical_formula_sum 'Ca2 Mg2 Al2'
_cell_volume 158.39336084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.15247529 1
Ca Ca1 1 0.00000000 0.00000000 0.84752471 1
Mg Mg2 1 0.50000000 0.00000000 0.50820553 1
Mg Mg3 1 0.00000000 0.50000000 0.49179447 1
Al Al4 1 0.50000000 0.50000000 0.73921390 1
Al Al5 1 0.00000000 0.00000000 0.26078610 1
| 0.095412 | null | null | 0.000023 | 1,086.319048 | 38.843727 |
[
0,
0,
5.723763718667409,
0,
0,
1.8770622913325903,
1.8963233299999998,
1.89632333,
3.8004130050000002,
1.8963233299999998,
1.89632333,
2.32232629623295e-16
] | [
3.79264666,
0,
2.32232629623295e-16,
-2.32232629623295e-16,
3.79264666,
2.32232629623295e-16,
0,
0,
7.60082601
] | [
57,
57,
13,
31
] | [
1,
1,
1
] | alex<agm001137556> | La2AlGa | P4/mmm | Al-Ga-La | 4 | # generated using pymatgen
data_La2AlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79264666
_cell_length_b 3.79264666
_cell_length_c 7.60082601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AlGa
_chemical_formula_sum 'La2 Al1 Ga1'
_cell_volume 109.33156337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.75304496 1
La La1 1 0.00000000 0.00000000 0.24695504 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1
| 0.044153 | null | null | 0.000006 | 2,725.305657 | 51.041752 |
[
3.2011319175,
1.2463111443139636,
3.4186971616499346,
1.0670439724999998,
4.688947277203167,
3.575421990214277,
1.0670439725,
1.6788575838125732,
0.06557706571894496,
3.2011319174999997,
4.256400837704557,
6.928542086145266,
3.2011319174999997,
3.8695439581822018,
1.2224270304432556,
1.0670439724999998,
2.0657144633349276,
5.771692121420956,
1.0670439724999998,
5.035903966518783,
0.23330961811222153,
3.2011319175,
0.8993544549983473,
6.76080953375199
] | [
4.26817589,
0,
2.6135039709432027e-16,
-3.6342976140116627e-16,
5.93525842151713,
-2.0049604581357894,
0,
0,
8.99907961
] | [
57,
57,
57,
57,
13,
13,
31,
31
] | [
1,
1,
1
] | alex<agm003629513> | La2AlGa | P2_1/m | Al-Ga-La | 8 | # generated using pymatgen
data_La2AlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26817589
_cell_length_b 6.26475530
_cell_length_c 8.99907961
_cell_angle_alpha 108.66522975
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AlGa
_chemical_formula_sum 'La4 Al2 Ga2'
_cell_volume 227.97122628
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.20998431 0.42667779 1
La La1 1 0.25000000 0.79001569 0.57332221 1
La La2 1 0.25000000 0.28286175 0.07030760 1
La La3 1 0.75000000 0.71713825 0.92969240 1
Al Al4 1 0.75000000 0.65195880 0.28109304 1
Al Al5 1 0.25000000 0.34804120 0.71890696 1
Ga Ga6 1 0.25000000 0.84847257 0.21496238 1
Ga Ga7 1 0.75000000 0.15152743 0.78503762 1
| 0.027035 | null | null | 0.001253 | 2,725.305657 | 53.194962 |
[
2.8838529474044674,
4.019518148245439,
6.223914531300613,
3.7307189081467986,
1.4771021759607896,
2.985691765091938,
2.036986986662136,
6.561934120530087,
9.462137297509289,
2.111367103292882,
0,
0.5521686003161916,
1.2083850368607336,
6.287656431188064,
4.004966589682775,
0.3365866513624378,
1.7513798653028134,
7.338525272286068,
2.8304695671436866,
0.684952903622979,
6.428040430593388,
2.937236327665249,
7.354083392867899,
6.019788632007838,
3.682295578337947,
5.117306114031151,
3.1708515633980054,
2.085410316470988,
2.9217301824597266,
9.276977499203221,
4.7570633463692,
6.392315921218812,
7.686740187553976,
1.0106425484397354,
1.6467203752720656,
4.76108887504725,
4.352989009976044,
4.289773666557239,
9.231828518648621,
1.414716884832891,
3.7492626299336385,
3.216000543952605
] | [
4.222734206585764,
0,
1.1043372006323833,
1.5449716882231714,
8.039036296490877,
2.717935811968843,
0,
0,
8.62555605
] | [
57,
57,
57,
13,
13,
13,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003376560> | La3Al3Ga8 | Immm | Al-Ga-La | 14 | # generated using pymatgen
data_La3Al3Ga8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36475026
_cell_length_b 8.62555605
_cell_length_c 8.62555605
_cell_angle_alpha 71.63298751
_cell_angle_beta 75.34414050
_cell_angle_gamma 75.34414050
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Al3Ga8
_chemical_formula_sum 'La3 Al3 Ga8'
_cell_volume 292.80928097
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
La La1 1 0.81625880 0.18374120 0.18374120 1
La La2 1 0.18374120 0.81625880 0.81625880 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.78214057 0.21785943 1
Al Al5 1 0.00000000 0.21785943 0.78214057 1
Ga Ga6 1 0.63911974 0.08520336 0.63655716 1
Ga Ga7 1 0.36088026 0.91479664 0.36344284 1
Ga Ga8 1 0.63911974 0.63655716 0.08520336 1
Ga Ga9 1 0.36088026 0.36344284 0.91479664 1
Ga Ga10 1 0.83561131 0.79515948 0.53361790 1
Ga Ga11 1 0.16438869 0.20484052 0.46638210 1
Ga Ga12 1 0.83561131 0.53361790 0.79515948 1
Ga Ga13 1 0.16438869 0.46638210 0.20484052 1
| 0.018788 | null | null | -0.000054 | 2,304.767209 | 61.642944 |
[
-0.11758473566278299,
0.5715332794777659,
6.358297444396001,
0.49751764112302077,
2.181101908022362,
0.5862752750611682,
2.839124761495245,
2.8578267704395124,
-2.2471457915993414,
3.492635693789289,
1.6343529768371765,
2.242939428348749,
-0.7639121060510996,
5.506032182692925,
1.6893263608886986,
-0.11040117375705671,
4.28255838909059,
-2.4167356291632114,
2.231205946615168,
4.959283251507741,
3.345990514176279,
2.846308323400972,
6.568851880052336,
-2.4260316551585532,
2.8680618901432102,
0,
-0.6246719450823736,
1.895905933706548,
4.961110261858509,
0.1085426500927517,
0.8328176540316409,
2.1792748976715925,
3.8237231391446955
] | [
5.7361237802864204,
0,
-1.2493438901647471,
-3.007400192548231,
7.140385159530102,
-3.4145375305978054,
0,
0,
8.59614721
] | [
57,
57,
57,
57,
57,
57,
57,
57,
13,
31,
31
] | [
1,
1,
1
] | alex<agm003531058> | La8AlGa2 | C2/m | Al-Ga-La | 11 | # generated using pymatgen
data_La8AlGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87060271
_cell_length_b 8.46691341
_cell_length_c 8.59614721
_cell_angle_alpha 113.78339302
_cell_angle_beta 102.28728549
_cell_angle_gamma 105.14332107
_symmetry_Int_Tables_number 1
_chemical_formula_structural La8AlGa2
_chemical_formula_sum 'La8 Al1 Ga2'
_cell_volume 352.08214191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.02146653 0.08004236 0.77458238 1
La La1 1 0.24688415 0.30545998 0.22541762 1
La La2 1 0.70479465 0.40023426 0.00000000 1
La La3 1 0.72888863 0.22888863 0.45777727 1
La La4 1 0.27111137 0.77111137 0.54222273 1
La La5 1 0.29520535 0.59976574 0.00000000 1
La La6 1 0.75311585 0.69454002 0.77458238 1
La La7 1 0.97853347 0.91995764 0.22541762 1
Al Al8 1 0.50000000 0.00000000 0.00000000 1
Ga Ga9 1 0.69479589 0.69479589 0.38959178 1
Ga Ga10 1 0.30520411 0.30520411 0.61040822 1
| 0.07963 | null | null | 0.00002 | 2,924.683836 | 40.208282 |
[
-3.68644125978236e-16,
6.0204154575000794,
4.916384707499922,
-7.781311785448048e-17,
1.270784652499921,
2.374815402500079,
-1.4541550406187774e-16,
2.374815402500079,
6.0204154575000794,
-3.010417397708387e-16,
4.916384707499921,
1.2707846524999213,
2.3769014999999993,
3.645600055,
3.6456000550000005,
2.3769015,
0,
1.455432406931771e-16,
2.3769014999999993,
6.354092782902162,
2.7084927279021622,
2.3769015,
0.937107327097838,
4.582707382097839,
2.3769015,
2.708492727902162,
0.9371073270978383,
2.3769014999999993,
4.582707382097838,
6.354092782902162
] | [
4.753803,
0,
2.910864813863542e-16,
-4.464572438327165e-16,
7.29120011,
4.464572438327165e-16,
0,
0,
7.29120011
] | [
57,
57,
57,
57,
13,
13,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003391845> | La2AlGa2 | P4/mbm | Al-Ga-La | 10 | # generated using pymatgen
data_La2AlGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75380300
_cell_length_b 7.29120011
_cell_length_c 7.29120011
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AlGa2
_chemical_formula_sum 'La4 Al2 Ga4'
_cell_volume 252.71976884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.82570981 0.67429019 1
La La1 1 0.00000000 0.17429019 0.32570981 1
La La2 1 0.00000000 0.32570981 0.82570981 1
La La3 1 0.00000000 0.67429019 0.17429019 1
Al Al4 1 0.50000000 0.50000000 0.50000000 1
Al Al5 1 0.50000000 0.00000000 0.00000000 1
Ga Ga6 1 0.50000000 0.87147420 0.37147420 1
Ga Ga7 1 0.50000000 0.12852580 0.62852580 1
Ga Ga8 1 0.50000000 0.37147420 0.12852580 1
Ga Ga9 1 0.50000000 0.62852580 0.87147420 1
| 0.052211 | null | null | 0.000397 | 2,595.77436 | 55.281216 |
[
2.876588405304413,
4.538171745259116,
7.56361370902016,
1.9238473460539824,
3.9468406781967342,
1.5422871268976168,
3.541048147334011,
1.2939281014196713,
4.498922126564348,
4.493789206584442,
1.8852591684820532,
10.520248708686891,
5.550630490978011,
3.8391550953187012,
5.6457730889027316,
1.9006867003227332,
0.6094886684040333,
1.649111224289222,
0.8670060616604137,
1.9929447513600858,
6.416762746681775,
4.516949852315691,
5.222611178274754,
10.413424611295286,
3.5965073105767007,
4.704909380319718,
4.243127376243723,
2.821129242061723,
1.1271904663590695,
7.819408459340785
] | [
4.313690946544911,
0,
0.9352568434652696,
2.103945606093513,
5.832099846678787,
0.7116188021192376,
0,
0,
10.41566019
] | [
57,
57,
57,
57,
13,
13,
13,
13,
31,
31
] | [
1,
1,
1
] | alex<agm003403369> | La2Al2Ga | C2/m | Al-Ga-La | 10 | # generated using pymatgen
data_La2Al2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41391379
_cell_length_b 6.24070325
_cell_length_c 10.41566019
_cell_angle_alpha 83.45239927
_cell_angle_beta 77.76696351
_cell_angle_gamma 69.28993691
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al2Ga
_chemical_formula_sum 'La4 Al4 Ga2'
_cell_volume 262.03589070
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.28732490 0.77813684 0.64721335 1
La La1 1 0.11591327 0.67674436 0.09142910 1
La La2 1 0.71267510 0.22186316 0.35278665 1
La La3 1 0.88408673 0.32325564 0.90857090 1
Al Al4 1 0.96567999 0.65828007 0.41035995 1
Al Al5 1 0.38964591 0.10450587 0.11620232 1
Al Al6 1 0.03432001 0.34171993 0.58964005 1
Al Al7 1 0.61035409 0.89549413 0.88379768 1
Ga Ga8 1 0.44027231 0.80672648 0.31272890 1
Ga Ga9 1 0.55972769 0.19327352 0.68727110 1
| 0.051168 | null | null | 0.000352 | 2,609.361082 | 62.36002 |
[
0,
0,
0,
0,
0,
7.608549467579589,
0,
0,
3.7663493424204093,
1.8907143649999998,
1.890714365,
5.687449405,
1.8907143649999998,
1.890714365,
9.488533820920555,
1.8907143649999998,
1.890714365,
1.8863649890794458
] | [
3.78142873,
0,
2.3154572951991707e-16,
-2.3154572951991707e-16,
3.78142873,
2.3154572951991707e-16,
0,
0,
11.37489881
] | [
57,
57,
57,
13,
31,
31
] | [
1,
1,
1
] | alex<agm003438026> | La3AlGa2 | P4/mmm | Al-Ga-La | 6 | # generated using pymatgen
data_La3AlGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78142873
_cell_length_b 3.78142873
_cell_length_c 11.37489881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3AlGa2
_chemical_formula_sum 'La3 Al1 Ga2'
_cell_volume 162.65199006
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.00000000 0.00000000 0.66888942 1
La La2 1 0.00000000 0.00000000 0.33111058 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.50000000 0.50000000 0.83416424 1
Ga Ga5 1 0.50000000 0.50000000 0.16583576 1
| 0.038829 | null | null | 0.00018 | 2,715.88141 | 51.43232 |
[
2.2387848128609087,
4.994115327444777,
5.920171754964775,
4.727226491962613e-10,
0.8252032307594477,
13.472416919964774,
2.2387848128609087,
4.994115327444777,
1.6320734100352268,
4.727226491962613e-10,
0.8252032307594477,
9.184318575035228,
2.238784810931866,
1.6267019329175352,
3.7761225825000007,
2.401765521523414e-9,
4.19261662528669,
11.328367747500002,
2.2387848118415463,
3.214675951671108,
13.584853839711876,
1.492085192644486e-9,
2.604642606533117,
6.032608674711875,
2.2387848118415463,
3.214675951671108,
9.071881655288127,
1.492085192644486e-9,
2.604642606533117,
1.519636490288126,
2.238784810868806,
1.5166220736613476,
6.951820528096039,
2.4648255724816415e-9,
4.302696484542877,
14.50406569309604,
2.238784810868806,
1.5166220736613476,
0.6004246369039623,
2.4648255724816415e-9,
4.302696484542877,
8.152669801903963,
-2.0037823490413995e-8,
4.102295738456214,
3.7761225825000007,
2.238784833371455,
1.7170228197480104,
11.328367747500002
] | [
4.47756962,
0,
2.741720651546215e-16,
-2.2387848066663683,
5.819318558204225,
3.8179051847525813e-16,
0,
0,
15.10449033
] | [
57,
57,
57,
57,
57,
57,
13,
13,
13,
13,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003331268> | La3Al2Ga3 | Cmcm | Al-Ga-La | 16 | # generated using pymatgen
data_La3Al2Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47756962
_cell_length_b 6.23511234
_cell_length_c 15.10449033
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.04253150
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Al2Ga3
_chemical_formula_sum 'La6 Al4 Ga6'
_cell_volume 393.56870176
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.92909795 0.85819590 0.39194780 1
La La1 1 0.07090205 0.14180410 0.89194780 1
La La2 1 0.92909795 0.85819590 0.10805220 1
La La3 1 0.07090205 0.14180410 0.60805220 1
La La4 1 0.63976739 0.27953478 0.25000000 1
La La5 1 0.36023261 0.72046522 0.75000000 1
Al Al6 1 0.77620725 0.55241450 0.89939174 1
Al Al7 1 0.22379275 0.44758550 0.39939174 1
Al Al8 1 0.77620725 0.55241450 0.60060826 1
Al Al9 1 0.22379275 0.44758550 0.10060826 1
Ga Ga10 1 0.63030925 0.26061850 0.46024860 1
Ga Ga11 1 0.36969075 0.73938150 0.96024860 1
Ga Ga12 1 0.63030925 0.26061850 0.03975140 1
Ga Ga13 1 0.36969075 0.73938150 0.53975140 1
Ga Ga14 1 0.35247217 0.70494435 0.25000000 1
Ga Ga15 1 0.64752783 0.29505565 0.75000000 1
| 0.029336 | null | null | 0.003728 | 2,564.108152 | 60.91906 |
[
0,
0,
0,
3.445508037072583,
2.5584785101691554,
4.326181396927229,
2.4723391604113996,
5.48422254032348,
7.956173942919761,
0.8106655661768712,
4.0213505252463175,
5.565248702847954,
4.420533472819446,
7.772660848134494,
9.27835551911855,
1.4973137246645374,
0.2700402023581411,
3.0039998207284406,
3.997043434806403,
5.671915537300889,
10.858004968758921,
1.9208037626775798,
2.370785513191746,
1.4243503710880685,
5.099137501066732,
6.981297911012093,
6.747111843971901,
0.8187096964172514,
1.0614031394805423,
5.535243495875089,
4.362153230919808,
3.3254474524433495,
9.496118177611667,
1.555693966564175,
4.717253598049285,
2.7862371622353246,
2.606276181572438,
2.2720238788100535,
7.456578856366109,
3.311571015911545,
5.770677171682581,
4.8257764834808805
] | [
4.29651606513024,
0,
1.151857934151083,
1.6213311323537425,
8.042701050492635,
2.5414056356959076,
0,
0,
8.58909177
] | [
57,
57,
57,
13,
13,
13,
13,
13,
13,
13,
13,
13,
31,
31
] | [
1,
1,
1
] | alex<agm003359373> | La3Al9Ga2 | Immm | Al-Ga-La | 14 | # generated using pymatgen
data_La3Al9Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44823864
_cell_length_b 8.58909177
_cell_length_c 8.58909177
_cell_angle_alpha 72.78923142
_cell_angle_beta 74.99241153
_cell_angle_gamma 74.99241153
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Al9Ga2
_chemical_formula_sum 'La3 Al9 Ga2'
_cell_volume 296.80117044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.68188815 0.31811185 0.31811185 1
La La2 1 0.31811185 0.68188815 0.68188815 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
Al Al4 1 0.66417530 0.96642419 0.70522521 1
Al Al5 1 0.33582470 0.03357581 0.29477479 1
Al Al6 1 0.66417530 0.70522521 0.96642419 1
Al Al7 1 0.33582470 0.29477479 0.03357581 1
Al Al8 1 0.85924851 0.86802902 0.41347396 1
Al Al9 1 0.14075149 0.13197098 0.58652604 1
Al Al10 1 0.85924851 0.41347396 0.86802902 1
Al Al11 1 0.14075149 0.58652604 0.13197098 1
Ga Ga12 1 0.50000000 0.28249513 0.71750487 1
Ga Ga13 1 0.50000000 0.71750487 0.28249513 1
| 0.034244 | null | null | 0.000013 | 2,252.328596 | 64.214348 |
[
2.959902297445412,
4.032224204422577,
6.119528323101089,
3.813512970199827,
1.4424775643961694,
2.9253297582129085,
2.106291624690997,
6.621970844448985,
9.313726887989269,
2.8936894267908335,
0.7109114495657175,
6.3672959085936975,
3.02611516809999,
7.353536959279436,
5.871760737608479,
3.776571337604412,
5.076748013810955,
3.0635648045520556,
2.1432332572864112,
2.9877003950341985,
9.175491841650121,
4.8756901787842555,
6.412796471932104,
7.548397851109537,
1.0441144161065685,
1.6516519369130496,
4.690658795092641,
4.4528893648387555,
4.3220533835218715,
9.130512268380466,
1.4669152300520678,
3.742395025323282,
3.1085443778217114,
2.144485192832653,
0,
0.5730875562007163,
1.2680731274846289,
6.270600811163499,
3.8526085976405935,
0.3627610817408886,
1.793847597681655,
7.240272936160151
] | [
4.288970385665306,
0,
1.1461751124014325,
1.6308342092255175,
8.064448408845154,
2.495161973800745,
0,
0,
8.59771956
] | [
57,
57,
57,
13,
13,
13,
13,
13,
13,
13,
13,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003376561> | La3Al8Ga3 | Immm | Al-Ga-La | 14 | # generated using pymatgen
data_La3Al8Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43948019
_cell_length_b 8.59771956
_cell_length_c 8.59771956
_cell_angle_alpha 73.12934735
_cell_angle_beta 75.03803488
_cell_angle_gamma 75.03803488
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Al8Ga3
_chemical_formula_sum 'La3 Al8 Ga3'
_cell_volume 297.37947546
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
La La1 1 0.82113128 0.17886872 0.17886872 1
La La2 1 0.17886872 0.82113128 0.82113128 1
Al Al3 1 0.64116210 0.08815376 0.62952204 1
Al Al4 1 0.35883790 0.91184624 0.37047796 1
Al Al5 1 0.64116210 0.62952204 0.08815376 1
Al Al6 1 0.35883790 0.37047796 0.91184624 1
Al Al7 1 0.83443372 0.79519344 0.53593912 1
Al Al8 1 0.16556628 0.20480656 0.46406088 1
Al Al9 1 0.83443372 0.53593912 0.79519344 1
Al Al10 1 0.16556628 0.46406088 0.20480656 1
Ga Ga11 1 0.50000000 0.00000000 1.00000000 1
Ga Ga12 1 0.00000000 0.77756103 0.22243897 1
Ga Ga13 1 0.00000000 0.22243897 0.77756103 1
| 0.040589 | null | null | 0.000034 | 2,263.287289 | 62.560223 |
[
4.22765999,
6.880903737303366,
0.7112066687510025,
-1.7295250930357355e-16,
2.8245288261724086,
1.6307424781244966,
4.22765999,
4.056374911130957,
-2.3419491468755034,
2.1138299949999997,
5.163487069546354,
2.981140649559737,
2.113829995,
1.7174166677570126,
-0.9915509754402616,
2.113829995,
1.2169971153421146e-16,
1.9831019508805225,
2.1138299949999997,
4.587269158202243,
-1.0382293820961525e-15,
0,
0,
0,
2.113829995,
2.2936345791011217,
3.972691625
] | [
4.22765999,
0,
2.588695137318416e-16,
-4.213338368564814e-16,
6.880903737303366,
-3.9726916250000026,
0,
0,
7.94538325
] | [
20,
20,
20,
12,
12,
12,
13,
13,
13
] | [
1,
1,
1
] | alex<agm002160157> | CaMgAl | P-62m | Al-Ca-Mg | 9 | # generated using pymatgen
data_CaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22765999
_cell_length_b 7.94538325
_cell_length_c 7.94538325
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgAl
_chemical_formula_sum 'Ca3 Mg3 Al3'
_cell_volume 231.13216354
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.41048806 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.41048806 1
Ca Ca2 1 0.00000000 0.58951194 0.58951194 1
Mg Mg3 1 0.50000000 0.00000000 0.75040827 1
Mg Mg4 1 0.50000000 0.24959173 0.24959173 1
Mg Mg5 1 0.50000000 0.75040827 0.00000000 1
Al Al6 1 0.50000000 0.33333333 0.66666667 1
Al Al7 1 0.00000000 0.00000000 0.00000000 1
Al Al8 1 0.50000000 0.66666667 0.33333333 1
| 0.085102 | null | null | 0.00005 | 1,086.319048 | 38.065662 |
[
2.155089273003463,
1.285797664356932,
4.070371931114792,
2.870116674756129,
1.7124067030829606,
0.8753744397558544,
0.26862509304505683,
0.16027063080483486,
5.64972718469275,
1.1660106846487202,
0.695680607628426,
1.6398880283778363
] | [
2.9197855577749388,
0,
0.6534360793816595,
1.3867746163736683,
2.5694364881764984,
0.6534360793816595,
0,
0,
6.85003988
] | [
30,
5,
45,
45
] | [
1,
1,
1
] | alex<agm005110790> | ZnBRh2 | R3m | B-Rh-Zn | 4 | # generated using pymatgen
data_ZnBRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99201043
_cell_length_b 2.99201043
_cell_length_c 6.85003988
_cell_angle_alpha 77.38529815
_cell_angle_beta 77.38529815
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBRh2
_chemical_formula_sum 'Zn1 B1 Rh2'
_cell_volume 51.39039343
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.49957990 0.49957990 0.50126030 1
B B1 1 0.33354776 0.33354776 0.99935671 1
Rh Rh2 1 0.93762421 0.93762421 0.18712736 1
Rh Rh3 1 0.72924779 0.72924779 0.81225664 1
| 0.076507 | null | null | -0 | 6,355.283994 | 193.473434 |
[
0.005079165961970471,
1.4296743475,
0.02040252126415759,
2.8304952504840233,
4.2890230425,
5.321757134962125,
2.2298566752334152,
1.4296743475,
2.9090497951771686,
0.6057177412125787,
4.2890230425,
2.433109861049114,
1.8333800817932906,
0.0024077431621117003,
1.3164413834496507,
1.0021943346527034,
5.716289646837888,
4.025718272776632,
1.0021943346527036,
2.861756438162112,
4.025718272776631,
1.8333800817932904,
2.8569409518378883,
1.316441383449651
] | [
2.8355744164459944,
0,
-0.7059104537737181,
-3.5016922269779116e-16,
5.71869739,
3.5016922269779116e-16,
0,
0,
6.04807011
] | [
30,
30,
5,
5,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003626368> | ZnBRh2 | Cmcm | B-Rh-Zn | 8 | # generated using pymatgen
data_ZnBRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92212112
_cell_length_b 5.71869739
_cell_length_c 6.04807011
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.97949748
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBRh2
_chemical_formula_sum 'Zn2 B2 Rh4'
_cell_volume 98.07424690
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00179123 0.25000000 0.00358246 1
Zn Zn1 1 0.99820877 0.75000000 0.99641754 1
B B2 1 0.78638623 0.25000000 0.57277247 1
B B3 1 0.21361377 0.75000000 0.42722753 1
Rh Rh4 1 0.64656391 0.00042103 0.29312782 1
Rh Rh5 1 0.35343609 0.99957897 0.70687218 1
Rh Rh6 1 0.35343609 0.50042103 0.70687218 1
Rh Rh7 1 0.64656391 0.49957897 0.29312782 1
| 0 | null | null | -0.000046 | 6,355.283994 | 189.663864 |
[
4.844133109915338,
3.4253193709914163,
8.390284665000001,
1.6147110366384467,
1.1417731236638076,
2.796761555000002,
3.2294220732768926,
2.2835462473276125,
5.593523110000001,
2.393025718609961,
3.4663893156170027,
7.042204091548524,
4.0658184279438245,
1.1007031790382193,
7.042204091548526,
4.902214782610756,
3.4663893156170036,
5.593523110000002,
4.0658184279438245,
1.1007031790382193,
4.1448421284514785,
1.55662936394303,
1.1007031790382193,
5.5935231100000005,
2.393025718609961,
3.4663893156170027,
4.144842128451477
] | [
4.844133109915338,
0,
2.7967615550000002,
1.6147110366384452,
4.5670924946552205,
2.7967615550000002,
0,
0,
5.59352311
] | [
30,
30,
5,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002257265> | Zn2BRh6 | Fm-3m | B-Rh-Zn | 9 | # generated using pymatgen
data_Zn2BRh6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59352311
_cell_length_b 5.59352311
_cell_length_c 5.59352311
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2BRh6
_chemical_formula_sum 'Zn2 B1 Rh6'
_cell_volume 123.74888980
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.25000000 0.25000000 0.25000000 1
Zn Zn1 1 0.75000000 0.75000000 0.75000000 1
B B2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.24100742 0.75899258 0.24100742 1
Rh Rh4 1 0.24100742 0.75899258 0.75899258 1
Rh Rh5 1 0.75899258 0.75899258 0.24100742 1
Rh Rh6 1 0.75899258 0.24100742 0.75899258 1
Rh Rh7 1 0.24100742 0.24100742 0.75899258 1
Rh Rh8 1 0.75899258 0.24100742 0.24100742 1
| 0.0631 | null | null | 0.000001 | 6,863.260445 | 180.206009 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.