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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
4.314255315800422,
2.096212486660685,
2.2862090725463085,
6.2327346986582945,
6.686201275307939,
4.180260487054443,
4.314255269492113,
5.462159967900506,
2.286209057784184,
5.213289935978985,
6.686201275307939,
7.388115661826273,
0.6348800821965019,
0.8721711792532525,
5.933113510610064,
2.553359465054375,
5.462159967900506,
7.827164925118198,
1.6543248448758134,
0.8721711792532525,
2.7252583358382325,
2.5533595113626846,
2.096212486660685,
7.827164939880323,
3.433807391015966,
0,
9.02212238445386,
1.1446024636719891,
0,
0.3637505378956446,
5.081548756772593,
3.779186227280596,
7.802661440872539,
1.7860660240822048,
3.779186227280596,
2.3107125567919673,
3.433807390097551,
5.897135761699629,
5.056686998698792,
3.4338073907572464,
1.661236692861562,
5.056686998965715
] | [
4.578409854687955,
0,
1.4550021515825773,
2.2892049261668426,
7.558372454561192,
0.7275010753150023,
0,
0,
7.930870770766927
] | [
22,
22,
22,
22,
22,
22,
22,
22,
28,
28,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-571457 | Ti4NiBi2 | I4/mcm | Bi-Ni-Ti | 14 | # generated using pymatgen
data_Ti4NiBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80404705
_cell_length_b 7.93087077
_cell_length_c 7.93087077
_cell_angle_alpha 84.73684277
_cell_angle_beta 72.36993094
_cell_angle_gamma 72.36993094
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4NiBi2
_chemical_formula_sum 'Ti8 Ni2 Bi4'
_cell_volume 274.45037626
_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
Ti Ti0 1 0.08097254 0.72266351 0.11539140 1
Ti Ti1 1 0.80363606 0.11539140 0.27733649 1
Ti Ti2 1 0.30363606 0.27733649 0.11539140 1
Ti Ti3 1 0.58097254 0.11539140 0.72266351 1
Ti Ti4 1 0.19636394 0.88460860 0.72266351 1
Ti Ti5 1 0.91902746 0.27733649 0.88460860 1
Ti Ti6 1 0.41902746 0.88460860 0.27733649 1
Ti Ti7 1 0.69636394 0.72266351 0.88460860 1
Ni Ni8 1 0.25000000 0.00000000 0.00000000 1
Ni Ni9 1 0.75000000 0.00000000 0.00000000 1
Bi Bi10 1 0.35989381 0.50000000 0.78021238 1
Bi Bi11 1 0.64010619 0.50000000 0.21978762 1
Bi Bi12 1 0.14010619 0.21978762 0.50000000 1
Bi Bi13 1 0.85989381 0.78021238 0.50000000 1
| 0 | 0 | null | null | 4,343.746848 | 97.845657 |
[
1.7628291950000003,
7.228975787742834e-17,
2.7954281201627933,
1.7628291949999997,
2.420911766514358,
5.992546069918601,
1.7628291949999997,
3.979241246640928,
2.297416004918601,
3.52565839,
5.12345292421801e-17,
5.680515984761768,
3.5256583899999994,
4.919471149407268,
-2.8402579923808857,
3.52565839,
1.4806818637480188,
0.8548720726191152,
1.762829195,
7.480041375590624e-33,
1.0794215655501278e-16,
3.5256583899999994,
4.2667686754368574,
-1.1729554388884012e-15,
-1.3063211502689848e-16,
2.1333843377184287,
3.6951300649999985
] | [
3.52565839,
0,
2.1588431311002553e-16,
-3.9189634508069553e-16,
6.400153013155287,
-3.695130065000002,
0,
0,
7.390260129999999
] | [
22,
22,
22,
22,
22,
22,
28,
83,
83
] | [
1,
1,
1
] | alex<agm002244741> | Ti6NiBi2 | P-62m | Bi-Ni-Ti | 9 | # generated using pymatgen
data_Ti6NiBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52565839
_cell_length_b 7.39026013
_cell_length_c 7.39026013
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6NiBi2
_chemical_formula_sum 'Ti6 Ni1 Bi2'
_cell_volume 166.75939587
_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
Ti Ti0 1 0.50000000 0.62174158 0.00000000 1
Ti Ti1 1 0.50000000 0.37825842 0.37825842 1
Ti Ti2 1 0.50000000 0.00000000 0.62174158 1
Ti Ti3 1 0.00000000 0.23135101 0.00000000 1
Ti Ti4 1 0.00000000 0.76864899 0.76864899 1
Ti Ti5 1 0.00000000 0.00000000 0.23135101 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
Bi Bi7 1 0.00000000 0.33333333 0.66666667 1
Bi Bi8 1 0.00000000 0.66666667 0.33333333 1
| 0.021166 | null | null | -0.000008 | 3,999.873405 | 108.404198 |
[
2.5894099174488185,
3.114012409814854,
0.38242128292139016,
1.5196999949799839,
4.727322917398364,
4.9213045360285355,
1.0283497716532786,
1.8603213554538482,
3.33014561493965,
4.279059926871331,
3.93758051145022,
5.85408158544028,
3.4310111367940572,
3.5587436987791414,
3.1078118427036623,
2.9396609134673524,
0.6917421368346258,
1.5166529216147773,
1.8699509909985186,
2.3050526444181365,
6.055536174721921,
0.18030098157600488,
1.4814845427827705,
0.5838758722030322,
2.256174759703434,
0,
7.306259864464555,
0.6511054744837003,
4.415354332820091,
2.108500582664978,
3.808255433963636,
1.0037107214129002,
4.329456874978334
] | [
4.512349519406867,
0,
-1.3934145884519913,
-0.052988610959531626,
5.41906505423299,
-0.17159511259524682,
0,
0,
8.00296715869055
] | [
22,
22,
22,
22,
22,
22,
22,
22,
28,
83,
83
] | [
1,
1,
1
] | alex<agm003526458> | Ti8NiBi2 | C2/m | Bi-Ni-Ti | 11 | # generated using pymatgen
data_Ti8NiBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72259488
_cell_length_b 5.42204009
_cell_length_c 8.00296716
_cell_angle_alpha 91.81358262
_cell_angle_beta 107.16070032
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti8NiBi2
_chemical_formula_sum 'Ti8 Ni1 Bi2'
_cell_volume 195.69428004
_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
Ti Ti0 1 0.41940240 0.42535984 0.83880480 1
Ti Ti1 1 0.65296912 0.12764972 0.30593824 1
Ti Ti2 1 0.76807198 0.65670806 0.53614395 1
Ti Ti3 1 0.04316759 0.27338379 0.08633517 1
Ti Ti4 1 0.23192802 0.34329194 0.46385605 1
Ti Ti5 1 0.34703088 0.87235028 0.69406176 1
Ti Ti6 1 0.58059760 0.57464016 0.16119520 1
Ti Ti7 1 0.95683241 0.72661621 0.91366483 1
Ni Ni8 1 0.50000000 0.00000000 0.00000000 1
Bi Bi9 1 0.84613789 0.18521843 0.69227578 1
Bi Bi10 1 0.15386211 0.81478157 0.30772422 1
| 0.072052 | null | null | -0.000017 | 3,732.595486 | 103.406097 |
[
1.872172325,
0,
1.146374922631754e-16,
1.8721723249999997,
1.92691595,
1.9269159500000002,
-1.1798957251967407e-16,
1.92691595,
1.1798957251967407e-16,
0,
0,
1.92691595
] | [
3.74434465,
0,
2.292749845263508e-16,
-2.3597914503934813e-16,
3.8538319,
2.3597914503934813e-16,
0,
0,
3.8538319
] | [
24,
27,
78,
78
] | [
1,
1,
1
] | mp-570863 | CrCoPt2 | P4/mmm | Co-Cr-Pt | 4 | # generated using pymatgen
data_CrCoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74434465
_cell_length_b 3.85383190
_cell_length_c 3.85383190
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoPt2
_chemical_formula_sum 'Cr1 Co1 Pt2'
_cell_volume 55.61108271
_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
Cr Cr0 1 0.50000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.00000000 0.50000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 0.50000000 1
| 0 | 0 | null | null | 7,828.484559 | 218.670929 |
[
0,
0,
0,
1.381858651520311,
1.7000679801642826,
-1.5700516569550669,
2.4276353411497085,
0.8500339900821413,
0.7435112880449333,
0.33608196189091344,
2.5501019702464234,
0.743511291187859
] | [
3.4734120307791057,
0,
-1.5700516600979926,
-0.7096947277384836,
3.4001359603285652,
-1.5700516538121414,
0,
0,
4.627125893142926
] | [
24,
27,
78,
78
] | [
1,
1,
1
] | alex<agm003968428> | CrCoPt2 | I4/mmm | Co-Cr-Pt | 4 | # generated using pymatgen
data_CrCoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81177824
_cell_length_b 3.81177824
_cell_length_c 4.62712589
_cell_angle_alpha 114.32391919
_cell_angle_beta 114.32391919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoPt2
_chemical_formula_sum 'Cr1 Co1 Pt2'
_cell_volume 54.64669516
_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
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 1.00000000 1
Pt Pt2 1 0.25000000 0.75000000 0.50000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
| 0.076377 | null | null | 0.038057 | 7,828.484559 | 228.591873 |
[
-1.1285195233143136e-16,
1.843012245,
1.8430122450000002,
1.8369436349999997,
1.843012245,
2.253323094722741e-16,
1.836943635,
0,
1.8430122450000002,
0,
0,
0
] | [
3.67388727,
0,
2.249607142816854e-16,
-2.2570390466286273e-16,
3.68602449,
2.2570390466286273e-16,
0,
0,
3.68602449
] | [
24,
27,
27,
78
] | [
1,
1,
1
] | alex<agm002334060> | CrCo2Pt | P4/mmm | Co-Cr-Pt | 4 | # generated using pymatgen
data_CrCo2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67388727
_cell_length_b 3.68602449
_cell_length_c 3.68602449
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCo2Pt
_chemical_formula_sum 'Cr1 Co2 Pt1'
_cell_volume 49.91628548
_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
Cr Cr0 1 0.00000000 0.50000000 0.50000000 1
Co Co1 1 0.50000000 0.50000000 0.00000000 1
Co Co2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| 0.076157 | null | null | 0.04948 | 6,320.618847 | 219.843689 |
[
5.416083747732,
0.34526665443,
6.019618500000001,
2.656641747732,
2.54752834557,
2.0065395000000006,
2.8622422522679996,
3.23806165443,
6.019618500000001,
0.10280025226799967,
5.44032334557,
2.0065395000000006,
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2.892795,
4.013079,
2.759442,
0,
4.013079,
2.759442,
0,
1.6896709063663853e-16,
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3.828775444956,
1.7598029103,
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1.069333444956,
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3.19263320175,
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5.48575179825,
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3.443336586396,
0.29983820175000003,
2.0065395000000006,
0.6838945863959999,
2.59295679825,
6.019618500000001
] | [
5.518884,
0,
3.3793418127327705e-16,
-3.5426521373394674e-16,
5.78559,
3.5426521373394674e-16,
0,
0,
8.026158
] | [
64,
64,
64,
64,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5690 | GdScO3 | Pnma | Gd-O-Sc | 20 | # generated using pymatgen
data_GdScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51888400
_cell_length_b 5.78559000
_cell_length_c 8.02615800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdScO3
_chemical_formula_sum 'Gd4 Sc4 O12'
_cell_volume 256.27522559
_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
Gd Gd0 1 0.98137300 0.05967700 0.75000000 1
Gd Gd1 1 0.48137300 0.44032300 0.25000000 1
Gd Gd2 1 0.51862700 0.55967700 0.75000000 1
Gd Gd3 1 0.01862700 0.94032300 0.25000000 1
Sc Sc4 1 0.00000000 0.50000000 0.50000000 1
Sc Sc5 1 0.50000000 0.00000000 0.50000000 1
Sc Sc6 1 0.50000000 0.00000000 0.00000000 1
Sc Sc7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.69375900 0.30417000 0.56510500 1
O O9 1 0.19375900 0.19583000 0.43489500 1
O O10 1 0.80624100 0.80417000 0.93489500 1
O O11 1 0.30624100 0.69583000 0.06510500 1
O O12 1 0.30624100 0.69583000 0.43489500 1
O O13 1 0.80624100 0.80417000 0.56510500 1
O O14 1 0.19375900 0.19583000 0.06510500 1
O O15 1 0.69375900 0.30417000 0.93489500 1
O O16 1 0.87608100 0.55182500 0.25000000 1
O O17 1 0.37608100 0.94817500 0.75000000 1
O O18 1 0.62391900 0.05182500 0.25000000 1
O O19 1 0.12391900 0.44817500 0.75000000 1
| 0.011745 | 3.1418 | 161.700307 | 0.109257 | 2,852.773675 | 153.726501 |
[
1.1074276199999997,
4.143461391016839,
1.566294546448341,
3.322282859999999,
7.76509986898316,
6.008844476448342,
3.322282859999999,
3.795579448983161,
7.3188053135516595,
1.10742762,
0.17394097101683878,
2.8762553835516593,
3.3222828599999996,
2.8623574243640544,
3.8840072302657993,
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1.10742762,
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6.831877844364055,
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2.156852178405203,
5.558456632120976,
3.3222828599999996,
1.812668241594797,
1.1159067021209748,
3.322282859999999,
5.782188661594797,
3.3266432278790266
] | [
4.42971048,
0,
2.712415380240743e-16,
-4.861260476503057e-16,
7.93904084,
4.861260476503057e-16,
0,
0,
8.88509986
] | [
20,
20,
20,
20,
12,
12,
12,
12,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm002286735> | CaMgAl | Pnma | Al-Ca-Mg | 12 | # generated using pymatgen
data_CaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42971048
_cell_length_b 7.93904084
_cell_length_c 8.88509986
_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 'Ca4 Mg4 Al4'
_cell_volume 312.46810398
_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
Ca Ca0 1 0.25000000 0.52190957 0.17628328 1
Ca Ca1 1 0.75000000 0.97809043 0.67628328 1
Ca Ca2 1 0.75000000 0.47809043 0.82371672 1
Ca Ca3 1 0.25000000 0.02190957 0.32371672 1
Mg Mg4 1 0.75000000 0.36054197 0.43713715 1
Mg Mg5 1 0.25000000 0.63945803 0.56286285 1
Mg Mg6 1 0.25000000 0.13945803 0.93713715 1
Mg Mg7 1 0.75000000 0.86054197 0.06286285 1
Al Al8 1 0.25000000 0.77167667 0.87440696 1
Al Al9 1 0.25000000 0.27167667 0.62559304 1
Al Al10 1 0.75000000 0.22832333 0.12559304 1
Al Al11 1 0.75000000 0.72832333 0.37440696 1
| 0.099336 | null | null | 0.000392 | 1,086.319048 | 36.953823 |
[
0,
0,
0,
0,
0,
6.20062151,
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64,
64,
21,
21,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002177165> | GdScO3 | P6_3/mmc | Gd-O-Sc | 10 | # generated using pymatgen
data_GdScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62272181
_cell_length_b 3.62272181
_cell_length_c 12.40124302
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdScO3
_chemical_formula_sum 'Gd2 Sc2 O6'
_cell_volume 140.95024045
_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
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Gd Gd1 1 0.00000000 0.00000000 0.50000000 1
Sc Sc2 1 0.66666667 0.33333333 0.25000000 1
Sc Sc3 1 0.33333333 0.66666667 0.75000000 1
O O4 1 0.66666667 0.33333333 0.08364351 1
O O5 1 0.66666667 0.33333333 0.41635649 1
O O6 1 0.00000000 0.00000000 0.25000000 1
O O7 1 0.00000000 0.00000000 0.75000000 1
O O8 1 0.33333333 0.66666667 0.91635649 1
O O9 1 0.33333333 0.66666667 0.58364351 1
| 0.021702 | null | null | 0.09925 | 2,852.773675 | 154.529037 |
[
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0,
0,
2.46101813,
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0,
1.5069389877740523e-16,
2.46101813,
2.46101813,
2.4610181300000002,
0,
0,
0
] | [
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0,
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0,
0,
4.92203626
] | [
64,
64,
64,
21,
8
] | [
1,
1,
1
] | alex<agm001108838> | Gd3ScO | Pm-3m | Gd-O-Sc | 5 | # generated using pymatgen
data_Gd3ScO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92203626
_cell_length_b 4.92203626
_cell_length_c 4.92203626
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3ScO
_chemical_formula_sum 'Gd3 Sc1 O1'
_cell_volume 119.24342044
_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
Gd Gd0 1 0.00000000 0.50000000 0.00000000 1
Gd Gd1 1 0.00000000 0.00000000 0.50000000 1
Gd Gd2 1 0.50000000 0.00000000 0.00000000 1
Sc Sc3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
| 0.056448 | null | null | 0.184314 | 3,140.059366 | 95.702446 |
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63,
63,
6,
7,
7,
17,
17
] | [
1,
1,
1
] | mp-582618 | Eu2C(NCl)2 | C2/m | C-Cl-Eu-N | 7 | # generated using pymatgen
data_Eu2C(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22310376
_cell_length_b 5.28033660
_cell_length_c 7.26228723
_cell_angle_alpha 97.49874206
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.57127926
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2C(NCl)2
_chemical_formula_sum 'Eu2 C1 N2 Cl2'
_cell_volume 146.92026550
_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 0.31763208 0.63526416 0.72861277 1
Eu Eu1 1 0.68236792 0.36473584 0.27138723 1
C C2 1 0.00000000 0.00000000 0.50000000 1
N N3 1 0.11619293 0.23238586 0.44635815 1
N N4 1 0.88380707 0.76761414 0.55364185 1
Cl Cl5 1 0.62908109 0.25816218 0.85224382 1
Cl Cl6 1 0.37091891 0.74183782 0.14775618 1
| 0.072573 | 0.6898 | null | null | 2,575.694798 | 39.93219 |
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] | [
4.7805091,
0,
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0,
6.43230167
] | [
3,
3,
3,
3,
14,
14,
14,
14,
7,
7,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6015 | LiSiNO | Pca2_1 | Li-N-O-Si | 16 | # generated using pymatgen
data_LiSiNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78050910
_cell_length_b 5.23180143
_cell_length_c 6.43230167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSiNO
_chemical_formula_sum 'Li4 Si4 N4 O4'
_cell_volume 160.87620212
_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
Li Li0 1 0.00009687 0.59681296 0.61474514 1
Li Li1 1 0.50009687 0.40318704 0.38525486 1
Li Li2 1 0.00009687 0.09681296 0.38525486 1
Li Li3 1 0.50009687 0.90318704 0.61474514 1
Si Si4 1 0.98842604 0.08103265 0.88014369 1
Si Si5 1 0.48842604 0.91896735 0.11985631 1
Si Si6 1 0.98842604 0.58103265 0.11985631 1
Si Si7 1 0.48842604 0.41896735 0.88014369 1
N N8 1 0.35228259 0.10940204 0.91594318 1
N N9 1 0.85228259 0.89059796 0.08405682 1
N N10 1 0.35228259 0.60940204 0.08405682 1
N N11 1 0.85228259 0.39059796 0.91594318 1
O O12 1 0.40919450 0.53807179 0.65610065 1
O O13 1 0.90919450 0.46192821 0.34389935 1
O O14 1 0.40919450 0.03807179 0.34389935 1
O O15 1 0.90919450 0.96192821 0.65610065 1
| 0.072016 | 5.2544 | null | null | 1,110.839025 | 104.186348 |
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2.714387736592039,
3.0490488826753857,
3.774589809315211,
0.5871767830813129,
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0.8933231440818901,
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0,
0,
0
] | [
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0,
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] | [
66,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | mp-571041 | DyB2Rh2C | I4/mmm | B-C-Dy-Rh | 6 | # generated using pymatgen
data_DyB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79997053
_cell_length_b 3.79997053
_cell_length_c 5.81317253
_cell_angle_alpha 71.17293776
_cell_angle_beta 71.17293776
_cell_angle_gamma 89.97392476
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyB2Rh2C
_chemical_formula_sum 'Dy1 B2 Rh2 C1'
_cell_volume 74.69361453
_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
Dy Dy0 1 0.50000000 0.50000000 0.00000000 1
B B1 1 0.14651957 0.14651957 0.71076976 1
B B2 1 0.85348043 0.85348043 0.28923024 1
Rh Rh3 1 0.25005628 0.74994372 0.50000000 1
Rh Rh4 1 0.74994372 0.25005628 0.50000000 1
C C5 1 0.00000000 0.00000000 0.00000000 1
| 0.017328 | 0 | null | null | 5,472.127937 | 173.763199 |
[
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0,
0
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] | [
66,
66,
14,
14,
44,
44,
6
] | [
1,
1,
1
] | alex<agm002258901> | Dy2Si2Ru2C | C2/m | C-Dy-Ru-Si | 7 | # generated using pymatgen
data_Dy2Si2Ru2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05481985
_cell_length_b 5.82355170
_cell_length_c 5.84723813
_cell_angle_alpha 72.05087351
_cell_angle_beta 69.71259363
_cell_angle_gamma 69.62642301
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Si2Ru2C
_chemical_formula_sum 'Dy2 Si2 Ru2 C1'
_cell_volume 118.61519216
_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
Dy Dy0 1 0.43711866 0.29624313 0.82951955 1
Dy Dy1 1 0.56288134 0.70375687 0.17048045 1
Si Si2 1 0.84741440 0.69970547 0.60546573 1
Si Si3 1 0.15258560 0.30029453 0.39453427 1
Ru Ru4 1 0.79412789 0.10280447 0.30893975 1
Ru Ru5 1 0.20587211 0.89719553 0.69106025 1
C C6 1 0.00000000 0.00000000 0.00000000 1
| 0 | null | null | 0.000015 | 4,513.183964 | 123.859848 |
[
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0,
0,
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0,
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] | [
56,
56,
71,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6145 | Ba2LuRuO6 | Fm-3m | Ba-Lu-O-Ru | 10 | # generated using pymatgen
data_Ba2LuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90847820
_cell_length_b 5.90847820
_cell_length_c 5.90847820
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuRuO6
_chemical_formula_sum 'Ba2 Lu1 Ru1 O6'
_cell_volume 145.85184059
_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 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Lu Lu2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73815600 0.26184400 0.26184400 1
O O5 1 0.26184400 0.73815600 0.26184400 1
O O6 1 0.73815600 0.26184400 0.73815600 1
O O7 1 0.73815600 0.73815600 0.26184400 1
O O8 1 0.26184400 0.73815600 0.73815600 1
O O9 1 0.26184400 0.26184400 0.73815600 1
| 0 | 0.0556 | null | 0.02058 | 3,140.095354 | 121.96093 |
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81,
81,
15,
79,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004769490> | Tl2PAuSe4 | C2 | Au-P-Se-Tl | 8 | # generated using pymatgen
data_Tl2PAuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77645918
_cell_length_b 6.77694219
_cell_length_c 6.84101510
_cell_angle_alpha 110.18648124
_cell_angle_beta 113.40206478
_cell_angle_gamma 104.49371870
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2PAuSe4
_chemical_formula_sum 'Tl2 P1 Au1 Se4'
_cell_volume 241.70837591
_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
Tl Tl0 1 0.00356114 0.50457772 0.50055074 1
Tl Tl1 1 0.73078202 0.72811004 0.99792349 1
P P2 1 0.26112870 0.26131345 0.99997798 1
Au Au3 1 0.62325445 0.12460955 0.50196483 1
Se Se4 1 0.30557376 0.96281911 0.07275668 1
Se Se5 1 0.52872918 0.60776725 0.33323674 1
Se Se6 1 0.27018085 0.19295691 0.66410323 1
Se Se7 1 0.88973991 0.23079696 0.92948933 1
| 0.037614 | null | null | -0 | 3,791.951386 | 14.696959 |
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3.1327439827141723,
2.7455218313662417,
5.947739414730968,
1.774662481368052,
0,
0,
6.78696701
] | [
81,
15,
79,
79,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004774229> | TlP(AuSe2)2 | I222 | Au-P-Se-Tl | 8 | # generated using pymatgen
data_TlP(AuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52101680
_cell_length_b 6.78696701
_cell_length_c 6.78696701
_cell_angle_alpha 74.84204624
_cell_angle_beta 61.28799412
_cell_angle_gamma 61.28799412
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlP(AuSe2)2
_chemical_formula_sum 'Tl1 P1 Au2 Se4'
_cell_volume 230.86873513
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.17517004 0.32482996 0.32482996 1
Au Au3 1 0.82482996 0.67517004 0.67517004 1
Se Se4 1 0.15880381 0.82077014 0.48461798 1
Se Se5 1 0.53580808 0.48461798 0.82077014 1
Se Se6 1 0.46419192 0.17922986 0.51538202 1
Se Se7 1 0.84119619 0.51538202 0.17922986 1
| 0.030775 | null | null | -0 | 2,624.492133 | 17.999708 |
[
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0.3263725513049776,
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20,
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57,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6076 | Ca4LaB3O10 | Cm | B-Ca-La-O | 18 | # generated using pymatgen
data_Ca4LaB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65555471
_cell_length_b 8.21075600
_cell_length_c 9.09432800
_cell_angle_alpha 63.16505758
_cell_angle_beta 84.87773980
_cell_angle_gamma 78.59295226
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4LaB3O10
_chemical_formula_sum 'Ca4 La1 B3 O10'
_cell_volume 238.75836467
_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 0.32926500 0.09687100 0.36215600 1
Ca Ca1 1 0.32926500 0.45902700 0.63784400 1
Ca Ca2 1 0.66617900 0.76444100 0.77157300 1
Ca Ca3 1 0.66617900 0.53601400 0.22842700 1
La La4 1 0.99896600 0.00440300 0.00000000 1
B B5 1 0.91111000 0.15754200 0.60768800 1
B B6 1 0.91111000 0.76523000 0.39231200 1
B B7 1 0.29021500 0.38991700 0.00000000 1
O O8 1 0.72699600 0.24248400 0.45763500 1
O O9 1 0.90383800 0.95503300 0.29648700 1
O O10 1 0.72699600 0.70011900 0.54236500 1
O O11 1 0.10849300 0.63869600 0.33884600 1
O O12 1 0.10849300 0.97754200 0.66115400 1
O O13 1 0.58211200 0.82631400 0.00000000 1
O O14 1 0.24290700 0.40017100 0.14896800 1
O O15 1 0.24290700 0.54913900 0.85103200 1
O O16 1 0.38553300 0.21683400 0.00000000 1
O O17 1 0.90383800 0.25152000 0.70351300 1
| 0 | 4.3032 | null | -0 | 1,659.609752 | 77.368088 |
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3.655028605549207e-16,
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0,
9.53341159
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20,
20,
20,
20,
12,
12,
12,
12,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm001058448> | CaMgAl | Amm2 | Al-Ca-Mg | 12 | # generated using pymatgen
data_CaMgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96165056
_cell_length_b 5.96911470
_cell_length_c 9.53341159
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.95864372
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgAl
_chemical_formula_sum 'Ca4 Mg4 Al4'
_cell_volume 293.92481221
_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
Ca Ca0 1 0.66588711 0.33177423 0.30623871 1
Ca Ca1 1 0.33107889 0.66215778 0.17673515 1
Ca Ca2 1 0.33107889 0.66215778 0.82326485 1
Ca Ca3 1 0.66588711 0.33177423 0.69376129 1
Mg Mg4 1 0.00344827 0.00689653 0.23906574 1
Mg Mg5 1 0.00344827 0.00689653 0.76093426 1
Mg Mg6 1 0.16927517 0.82893937 0.50000000 1
Mg Mg7 1 0.65966420 0.82893937 0.50000000 1
Al Al8 1 0.17094067 0.34188134 0.50000000 1
Al Al9 1 0.82591887 0.17226559 0.00000000 1
Al Al10 1 0.34634672 0.17226559 0.00000000 1
Al Al11 1 0.82692982 0.65385964 0.00000000 1
| 0.056737 | null | null | 0 | 1,086.319048 | 39.014034 |
[
0,
0,
0,
2.529115463643471,
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1.5843443239575876,
2.005930119722657,
2.269429668243918,
0.09134282382457641,
1.0783795147334139,
1.2200357531402226,
3.077345823124154,
1.5421548172280353,
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0,
5.632931970966443
] | [
59,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | mp-6140 | PrNi2B2C | I4/mmm | B-C-Ni-Pr | 6 | # generated using pymatgen
data_PrNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72571000
_cell_length_b 3.72571000
_cell_length_c 5.63293197
_cell_angle_alpha 109.31174664
_cell_angle_beta 109.31174664
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNi2B2C
_chemical_formula_sum 'Pr1 Ni2 B2 C1'
_cell_volume 69.11171548
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
B B3 1 0.65036600 0.65036600 0.30073200 1
B B4 1 0.34963400 0.34963400 0.69926800 1
C C5 1 0.50000000 0.50000000 0.00000000 1
| 0 | 0 | null | 0.000065 | 2,268.179801 | 155.774048 |
[
1.882513375,
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6.273237322851009,
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1.882513375,
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3.799141025,
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1.270131410893897,
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59,
59,
28,
28,
5,
5,
6,
6
] | [
1,
1,
1
] | alex<agm002138253> | PrNiBC | P4/nmm | B-C-Ni-Pr | 8 | # generated using pymatgen
data_PrNiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76502675
_cell_length_b 3.76502675
_cell_length_c 7.59828205
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiBC
_chemical_formula_sum 'Pr2 Ni2 B2 C2'
_cell_volume 107.70888817
_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
Pr Pr0 1 0.50000000 0.00000000 0.82561259 1
Pr Pr1 1 0.00000000 0.50000000 0.17438741 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
B B4 1 0.00000000 0.50000000 0.63629207 1
B B5 1 0.50000000 0.00000000 0.36370793 1
C C6 1 0.50000000 0.00000000 0.16716034 1
C C7 1 0.00000000 0.50000000 0.83283966 1
| 0.025601 | null | null | -0.000038 | 2,483.923812 | 136.78833 |
[
3.1636406910773975,
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65,
65,
13,
13,
13,
13,
28,
32,
32
] | [
1,
1,
1
] | mp-570138 | Tb2Al4NiGe2 | I4/mmm | Al-Ge-Ni-Tb | 9 | # generated using pymatgen
data_Tb2Al4NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15060200
_cell_length_b 4.15060200
_cell_length_c 10.16489095
_cell_angle_alpha 101.78054293
_cell_angle_beta 101.78054293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Al4NiGe2
_chemical_formula_sum 'Tb2 Al4 Ni1 Ge2'
_cell_volume 167.65750084
_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
Tb Tb0 1 0.81401900 0.81401900 0.62803800 1
Tb Tb1 1 0.18598100 0.18598100 0.37196200 1
Al Al2 1 0.93269500 0.43269500 0.86539000 1
Al Al3 1 0.43269500 0.93269500 0.86539000 1
Al Al4 1 0.56730500 0.06730500 0.13461000 1
Al Al5 1 0.06730500 0.56730500 0.13461000 1
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1
Ge Ge7 1 0.66227400 0.66227400 0.32454800 1
Ge Ge8 1 0.33772600 0.33772600 0.67545200 1
| 0 | 0 | null | -0.000001 | 2,314.148211 | 87.88604 |
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] | [
65,
65,
65,
13,
13,
13,
28,
32,
32
] | [
1,
1,
1
] | alex<agm002133950> | Tb3Al3NiGe2 | P-62m | Al-Ge-Ni-Tb | 9 | # generated using pymatgen
data_Tb3Al3NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20316056
_cell_length_b 7.00045130
_cell_length_c 7.00045130
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Al3NiGe2
_chemical_formula_sum 'Tb3 Al3 Ni1 Ge2'
_cell_volume 178.38514669
_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
Tb Tb0 1 0.00000000 0.59743851 0.59743851 1
Tb Tb1 1 0.00000000 0.40256149 0.00000000 1
Tb Tb2 1 0.00000000 0.00000000 0.40256149 1
Al Al3 1 0.50000000 1.00000000 0.77230990 1
Al Al4 1 0.50000000 0.77230990 1.00000000 1
Al Al5 1 0.50000000 0.22769010 0.22769010 1
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1
Ge Ge7 1 0.50000000 0.33333333 0.66666667 1
Ge Ge8 1 0.50000000 0.66666667 0.33333333 1
| 0.001681 | null | null | 0.000023 | 2,524.66516 | 87.436867 |
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65,
65,
13,
28,
28,
28,
28,
32,
32,
32
] | [
1,
1,
1
] | alex<agm004510641> | Tb2AlNi4Ge3 | P-4m2 | Al-Ge-Ni-Tb | 10 | # generated using pymatgen
data_Tb2AlNi4Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05528792
_cell_length_b 4.05528792
_cell_length_c 9.87037902
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2AlNi4Ge3
_chemical_formula_sum 'Tb2 Al1 Ni4 Ge3'
_cell_volume 162.32193728
_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
Tb Tb0 1 0.50000000 0.00000000 0.24686851 1
Tb Tb1 1 0.00000000 0.50000000 0.75313149 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.50000000 0.00000000 0.63349287 1
Ni Ni6 1 0.00000000 0.50000000 0.36650713 1
Ge Ge7 1 0.00000000 0.00000000 0.50000000 1
Ge Ge8 1 0.50000000 0.00000000 0.87136047 1
Ge Ge9 1 0.00000000 0.50000000 0.12863953 1
| 0.039153 | null | null | 0.0003 | 2,230.055783 | 115.690254 |
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3.428738361366232,
1.0736646002185626,
1.059225673282,
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] | [
5.293525485975972,
0,
0.03373822775222016,
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5.605733,
3.432521487662345e-16,
0,
0,
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] | [
65,
65,
65,
65,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-573037 | Tb2MnNiO6 | P2_1/c | Mn-Ni-O-Tb | 20 | # generated using pymatgen
data_Tb2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29363300
_cell_length_b 5.60573300
_cell_length_c 7.59787631
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.63483091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MnNiO6
_chemical_formula_sum 'Tb4 Mn2 Ni2 O12'
_cell_volume 225.46006935
_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
Tb Tb0 1 0.48129900 0.42999700 0.74894300 1
Tb Tb1 1 0.98129900 0.07000300 0.24894300 1
Tb Tb2 1 0.01870100 0.92999700 0.75105700 1
Tb Tb3 1 0.51870100 0.57000300 0.25105700 1
Mn Mn4 1 0.00000000 0.50000000 0.50000000 1
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1
Ni Ni6 1 0.50000000 0.00000000 0.50000000 1
Ni Ni7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.68487900 0.29249800 0.05603900 1
O O9 1 0.60560400 0.03441900 0.75743000 1
O O10 1 0.18487900 0.20750200 0.55603900 1
O O11 1 0.10560400 0.46558100 0.25743000 1
O O12 1 0.31512100 0.70750200 0.94396100 1
O O13 1 0.89439600 0.53441900 0.74257000 1
O O14 1 0.29717400 0.68895400 0.55184500 1
O O15 1 0.81512100 0.79249800 0.44396100 1
O O16 1 0.79717400 0.81104600 0.05184500 1
O O17 1 0.39439600 0.96558100 0.24257000 1
O O18 1 0.70282600 0.31104600 0.44815500 1
O O19 1 0.20282600 0.18895400 0.94815500 1
| 0 | 1.1853 | null | 0.04441 | 2,313.390682 | 166.634903 |
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5.42275237
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65,
65,
25,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002230082> | Tb2MnNiO6 | C2/m | Mn-Ni-O-Tb | 10 | # generated using pymatgen
data_Tb2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35278746
_cell_length_b 5.41102638
_cell_length_c 5.42275237
_cell_angle_alpha 119.24144846
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.64459669
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MnNiO6
_chemical_formula_sum 'Tb2 Mn1 Ni1 O6'
_cell_volume 112.90440126
_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
Tb Tb0 1 0.24921272 0.49842545 0.72703777 1
Tb Tb1 1 0.75078728 0.50157455 0.27296223 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.26233371 0.52466741 0.15437672 1
O O5 1 0.31786716 0.12715318 0.32144586 1
O O6 1 0.19071398 0.87284682 0.67855414 1
O O7 1 0.73766629 0.47533259 0.84562328 1
O O8 1 0.80928602 0.12715318 0.32144586 1
O O9 1 0.68213284 0.87284682 0.67855414 1
| 0.046853 | null | null | 0.044285 | 2,313.390682 | 166.896103 |
[
0,
0,
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4.09096899478,
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56,
71,
26,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-611378 | BaLuFeCuO5 | P4mm | Ba-Cu-Fe-Lu-O | 9 | # generated using pymatgen
data_BaLuFeCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85540500
_cell_length_b 3.85540500
_cell_length_c 7.94957200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLuFeCuO5
_chemical_formula_sum 'Ba1 Lu1 Fe1 Cu1 O5'
_cell_volume 118.16361247
_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 0.97936900 1
Lu Lu1 1 0.00000000 0.00000000 0.51461500 1
Fe Fe2 1 0.50000000 0.50000000 0.27921700 1
Cu Cu3 1 0.50000000 0.50000000 0.72096600 1
O O4 1 0.50000000 0.50000000 0.04282400 1
O O5 1 0.50000000 0.00000000 0.69838400 1
O O6 1 0.50000000 0.00000000 0.35312100 1
O O7 1 0.00000000 0.50000000 0.69838400 1
O O8 1 0.00000000 0.50000000 0.35312100 1
| 0.01712 | 0 | null | null | 2,094.563225 | 127.626984 |
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0,
0,
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55,
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26,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-570545 | Cs2ZnFe(CN)6 | Fm-3m | C-Cs-Fe-N-Zn | 16 | # generated using pymatgen
data_Cs2ZnFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39086958
_cell_length_b 7.39086958
_cell_length_c 7.39086958
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ZnFe(CN)6
_chemical_formula_sum 'Cs2 Zn1 Fe1 C6 N6'
_cell_volume 285.47732502
_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 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.18021800 0.81978200 0.18021800 1
C C5 1 0.18021800 0.18021800 0.81978200 1
C C6 1 0.81978200 0.18021800 0.81978200 1
C C7 1 0.18021800 0.81978200 0.81978200 1
C C8 1 0.81978200 0.81978200 0.18021800 1
C C9 1 0.81978200 0.18021800 0.18021800 1
N N10 1 0.70683200 0.70683200 0.29316800 1
N N11 1 0.70683200 0.29316800 0.29316800 1
N N12 1 0.29316800 0.70683200 0.70683200 1
N N13 1 0.29316800 0.70683200 0.29316800 1
N N14 1 0.70683200 0.29316800 0.70683200 1
N N15 1 0.29316800 0.29316800 0.70683200 1
| 0.014401 | 4.1512 | null | null | 3,452.65778 | 25.196045 |
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0,
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4.33563635
] | [
4,
4,
4,
4,
4,
47
] | [
1,
1,
1
] | alex<agm002138512> | Be5Ag | F-43m | Ag-Be | 6 | # generated using pymatgen
data_Be5Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33563635
_cell_length_b 4.33563635
_cell_length_c 4.33563635
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be5Ag
_chemical_formula_sum 'Be5 Ag1'
_cell_volume 57.62932719
_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
Be Be0 1 0.87562826 0.87562826 0.37311521 1
Be Be1 1 0.25000000 0.25000000 0.25000000 1
Be Be2 1 0.87562826 0.37311521 0.87562826 1
Be Be3 1 0.37311521 0.87562826 0.87562826 1
Be Be4 1 0.87562826 0.87562826 0.87562826 1
Ag Ag5 1 0.50000000 0.50000000 0.50000000 1
| 0.047002 | null | null | -0.000065 | 2,166.095912 | 125.598915 |
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] | [
20,
20,
20,
12,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm003587199> | Ca3MgAl8 | R3m | Al-Ca-Mg | 12 | # generated using pymatgen
data_Ca3MgAl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68962005
_cell_length_b 5.68962005
_cell_length_c 9.52777858
_cell_angle_alpha 72.62762826
_cell_angle_beta 72.62762826
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3MgAl8
_chemical_formula_sum 'Ca3 Mg1 Al8'
_cell_volume 250.73185136
_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 0.37539544 0.37539544 0.87381368 1
Ca Ca1 1 0.99787479 0.99787479 0.00637564 1
Ca Ca2 1 0.50111293 0.50111293 0.49666122 1
Mg Mg3 1 0.87512145 0.87512145 0.37463564 1
Al Al4 1 0.93541775 0.43706471 0.19045284 1
Al Al5 1 0.44022458 0.93777050 0.68423443 1
Al Al6 1 0.43706471 0.43706471 0.19045284 1
Al Al7 1 0.93777050 0.93777050 0.68423443 1
Al Al8 1 0.18734933 0.18734933 0.43795201 1
Al Al9 1 0.68783132 0.68783132 0.93650603 1
Al Al10 1 0.43706471 0.93541775 0.19045284 1
Al Al11 1 0.93777050 0.44022458 0.68423443 1
| 0.025125 | null | null | -0 | 1,133.090057 | 56.121426 |
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1.8208819599999997,
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] | [
4,
4,
4,
4,
4,
47
] | [
1,
1,
1
] | alex<agm003204232> | Be5Ag | P6/mmm | Ag-Be | 6 | # generated using pymatgen
data_Be5Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64176392
_cell_length_b 4.31511508
_cell_length_c 4.31511508
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be5Ag
_chemical_formula_sum 'Be5 Ag1'
_cell_volume 58.72556245
_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
Be Be0 1 0.00000000 0.00000000 0.49186640 1
Be Be1 1 0.00000000 0.50813360 0.50813360 1
Be Be2 1 0.00000000 0.49186640 0.00000000 1
Be Be3 1 0.50000000 0.66666667 0.33333333 1
Be Be4 1 0.50000000 0.33333333 0.66666667 1
Ag Ag5 1 0.50000000 0.00000000 0.00000000 1
| 0.06239 | null | null | 0.000002 | 2,166.095912 | 117.381172 |
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] | [
1,
1,
1
] | alex<agm002201315> | BeAg3 | Cmcm | Ag-Be | 8 | # generated using pymatgen
data_BeAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98297442
_cell_length_b 5.55333107
_cell_length_c 7.76767234
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.57950278
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAg3
_chemical_formula_sum 'Be2 Ag6'
_cell_volume 123.94726182
_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
Be Be0 1 0.76061129 0.52122259 0.75000000 1
Be Be1 1 0.23938871 0.47877741 0.25000000 1
Ag Ag2 1 0.44698545 0.89397091 0.75000000 1
Ag Ag3 1 0.55301455 0.10602909 0.25000000 1
Ag Ag4 1 0.13782572 0.27565145 0.94443268 1
Ag Ag5 1 0.86217428 0.72434855 0.05556732 1
Ag Ag6 1 0.86217428 0.72434855 0.44443268 1
Ag Ag7 1 0.13782572 0.27565145 0.55556732 1
| 0.086193 | null | null | -0 | 1,470.446455 | 82.62365 |
[
4.943422015694002,
1.6478472079996245,
4.077164046635297,
3.750168851135935,
3.617879936389554,
4.077164046635298,
2.7205567331116467,
1.647847207999624,
3.474045483543945,
1.6751845858948622,
2.3610573946997633,
7.326888828598272,
3.8980498684772167,
2.3610573946997633,
7.9300073916896245,
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2.0044523013496938,
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1.0450622962932354,
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4.426134193027732,
2.6809192337152052,
10.535242189841616,
2.1924724085611307,
1.327985368984182,
0.868810685391953
] | [
4.523404476537847,
0,
1.2273119876167853,
2.0952021250510167,
4.0089046026993875,
1.2273119876167853,
0,
0,
8.9494289
] | [
4,
4,
4,
4,
4,
4,
4,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003213617> | Be7Ag6 | R-3m | Ag-Be | 13 | # generated using pymatgen
data_Be7Ag6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68694813
_cell_length_b 4.68694813
_cell_length_c 8.94942890
_cell_angle_alpha 74.81969853
_cell_angle_beta 74.81969853
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be7Ag6
_chemical_formula_sum 'Be7 Ag6'
_cell_volume 162.28802188
_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
Be Be0 1 0.58895325 0.09753903 0.72455446 1
Be Be1 1 0.09753903 0.58895325 0.72455446 1
Be Be2 1 0.58895325 0.58895325 0.72455446 1
Be Be3 1 0.41104675 0.90246097 0.27544554 1
Be Be4 1 0.41104675 0.41104675 0.27544554 1
Be Be5 1 0.90246097 0.41104675 0.27544554 1
Be Be6 1 0.50000000 0.50000000 0.50000000 1
Ag Ag7 1 0.05235275 0.05235275 0.84294174 1
Ag Ag8 1 0.94764725 0.94764725 0.15705826 1
Ag Ag9 1 0.15789763 0.15789763 0.52630710 1
Ag Ag10 1 0.84210237 0.84210237 0.47369290 1
Ag Ag11 1 0.33125891 0.33125891 0.00622326 1
Ag Ag12 1 0.66874109 0.66874109 0.99377674 1
| 0.095282 | null | null | -0.000169 | 1,630.920721 | 109.555565 |
[
0,
0,
0,
-6.665361747722662e-16,
2.315678265598743,
1.620046830258001,
2.0054362050000005,
1.1578391327993711,
5.670007169742001
] | [
4.010872410000001,
0,
1.136187682617905e-15,
-2.0054362050000014,
3.4735173983981142,
2.4559510293474655e-16,
0,
0,
7.290054
] | [
26,
53,
53
] | [
1,
1,
1
] | mp-571122 | FeI2 | P-3m1 | Fe-I | 3 | # generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01087241
_cell_length_b 4.01087241
_cell_length_c 7.29005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI2
_chemical_formula_sum 'Fe1 I2'
_cell_volume 101.56383041
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
I I1 1 0.66666667 0.33333333 0.77777300 1
I I2 1 0.33333333 0.66666667 0.22222700 1
| 0.001586 | 0 | 8.931529 | 0.039384 | 4,186.821947 | 10.35205 |
[
0,
0,
0,
2.079715965,
3.429215915,
3.4292159150000003,
-1.2926362462520582e-16,
2.111035193415835,
2.111035193415835,
-2.906942047637854e-16,
4.747396636584165,
4.747396636584165,
2.079715965,
1.3181807215841648,
5.540251108415835,
2.0797159649999997,
5.540251108415835,
1.3181807215841652
] | [
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0,
2.546917499672899e-16,
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6.85843183,
4.199578293889912e-16,
0,
0,
6.85843183
] | [
26,
26,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002150350> | FeI2 | P4_2/mnm | Fe-I | 6 | # generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15943193
_cell_length_b 6.85843183
_cell_length_c 6.85843183
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI2
_chemical_formula_sum 'Fe2 I4'
_cell_volume 195.65172172
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
I I2 1 0.00000000 0.30780144 0.30780144 1
I I3 1 1.00000000 0.69219856 0.69219856 1
I I4 1 0.50000000 0.19219856 0.80780144 1
I I5 1 0.50000000 0.80780144 0.19219856 1
| 0.088283 | null | null | 0.040926 | 4,186.821947 | 5.108235 |
[
2.419329253246956,
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6.1437733732469555,
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5.029558986753044,
5.359694462155409,
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2.4419250087897013,
4.9064273023384795,
5.513341235962702
] | [
7.44888824,
0,
4.561128570161181e-16,
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7.660653580984284,
-3.2416503469874693,
0,
0,
8.75211982
] | [
26,
26,
26,
26,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002150352> | FeI2 | P2_1/c | Fe-I | 12 | # generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44888824
_cell_length_b 8.31828770
_cell_length_c 8.75211982
_cell_angle_alpha 112.93593576
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI2
_chemical_formula_sum 'Fe4 I8'
_cell_volume 499.42529748
_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
Fe Fe0 1 0.32479065 0.30036068 0.15541723 1
Fe Fe1 1 0.82479065 0.19963932 0.84458277 1
Fe Fe2 1 0.67520935 0.69963932 0.84458277 1
Fe Fe3 1 0.17520935 0.80036068 0.15541723 1
I I4 1 0.18929340 0.60697209 0.33607588 1
I I5 1 0.68929340 0.89302791 0.66392412 1
I I6 1 0.81070660 0.39302791 0.66392412 1
I I7 1 0.31070660 0.10697209 0.33607588 1
I I8 1 0.17217591 0.14047111 0.86716416 1
I I9 1 0.67217591 0.35952889 0.13283584 1
I I10 1 0.82782409 0.85952889 0.13283584 1
I I11 1 0.32782409 0.64047111 0.86716416 1
| 0 | null | null | 0.032036 | 4,186.821947 | 4.000195 |
[
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1.1129613756076617,
1.1838645515927635,
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0,
0,
7.33676216
] | [
26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002150353> | FeI3 | C2/m | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81560039
_cell_length_b 6.81560039
_cell_length_c 7.33676216
_cell_angle_alpha 98.09352641
_cell_angle_beta 98.09352641
_cell_angle_gamma 119.92548617
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI3
_chemical_formula_sum 'Fe2 I6'
_cell_volume 283.44786082
_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
Fe Fe0 1 0.16644178 0.83355822 0.00000000 1
Fe Fe1 1 0.83355822 0.16644178 0.00000000 1
I I2 1 0.06621064 0.43604047 0.78864923 1
I I3 1 0.93378936 0.56395953 0.21135077 1
I I4 1 0.56395953 0.93378936 0.21135077 1
I I5 1 0.43604047 0.06621064 0.78864923 1
I I6 1 0.80561264 0.80561264 0.78779211 1
I I7 1 0.19438736 0.19438736 0.21220789 1
| 0.051237 | null | null | 0.020572 | 4,365.068509 | 6.01276 |
[
1.43176237103522,
0.9469540489144218,
4.994221278712343,
7.163023816094961,
4.737555995564508,
8.830338781364308,
3.511013782765337,
5.348879176852158,
5.615966701837597,
1.4042722478800311,
2.4443436961986746,
7.143588617532928,
4.589962114998925,
4.546914013751814,
9.276709435246378,
5.083772404364844,
0.33563086762677236,
8.208593358239053,
4.004824072131258,
1.1375960307271167,
4.547850624830275,
7.19051393925015,
3.2401663482802565,
6.680971442543723
] | [
6.177233600485918,
0,
2.8793472900383255,
2.4175525866442626,
5.68451004447893,
2.8793472900383255,
0,
0,
8.06586548
] | [
26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002272709> | FeI3 | R-3 | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81533974
_cell_length_b 6.81533974
_cell_length_c 8.06586548
_cell_angle_alpha 65.00871673
_cell_angle_beta 65.00871673
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI3
_chemical_formula_sum 'Fe2 I6'
_cell_volume 283.22920826
_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
Fe Fe0 1 0.83341501 0.83341501 0.49975496 1
Fe Fe1 1 0.16658499 0.16658499 0.50024504 1
I I2 1 0.05904306 0.79987791 0.71107826 1
I I3 1 0.56999923 0.94095694 0.28892174 1
I I4 1 0.20012209 0.56999923 0.28892174 1
I I5 1 0.94095694 0.20012209 0.28892174 1
I I6 1 0.79987791 0.43000077 0.71107826 1
I I7 1 0.43000077 0.05904306 0.71107826 1
| 0 | null | null | 0.007061 | 4,365.068509 | 6.876607 |
[
0.039909048010764156,
0.26745905464424713,
7.261644859718527,
1.26450682027651,
0.3310265232411818,
2.349059759674106,
2.0535957565548784,
2.089309981004282,
6.605301387906143,
2.9878870368545036,
4.820698125543661,
10.279050627105983
] | [
3.4836764673979763,
0,
0.8684027437994876,
0.9603288347057826,
6.435849890700064,
3.5692973010179743,
0,
0,
7.42174363
] | [
26,
53,
53,
53
] | [
1,
1,
1
] | alex<agm001283160> | FeI3 | Imm2 | Fe-I | 4 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59028203
_cell_length_b 7.42174363
_cell_length_c 7.42174363
_cell_angle_alpha 61.25420920
_cell_angle_beta 76.00271525
_cell_angle_gamma 76.00271525
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI3
_chemical_formula_sum 'Fe1 I3'
_cell_volume 166.39860060
_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
Fe Fe0 1 1.00000000 0.04155769 0.95844231 1
I I1 1 0.34880177 0.05143478 0.25096169 1
I I2 1 0.50000000 0.32463622 0.67536378 1
I I3 1 0.65119823 0.74903831 0.94856522 1
| 0.043943 | null | null | 0.026611 | 4,365.068509 | 6.058376 |
[
2.6913066,
3.16089209303092,
5.4979143178523575,
0.8971021999999996,
6.337064118096053,
0.029387410998261625,
2.6913065999999994,
6.888698196391586,
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0.8971021999999996,
5.228801556210925,
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7.568231088188389,
2.6913065999999994,
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2.6913065999999994,
7.85830275497821,
1.5488547706333782,
0.8971021999999998,
1.6396534561487621,
3.978446958217242
] | [
3.5884088,
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0,
0,
10.93752253
] | [
26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002272710> | FeI3 | P6_3/m | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58840880
_cell_length_b 10.93076673
_cell_length_c 10.93752253
_cell_angle_alpha 119.66668141
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI3
_chemical_formula_sum 'Fe2 I6'
_cell_volume 372.77865454
_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
Fe Fe0 1 0.75000000 0.33279708 0.66728274 1
Fe Fe1 1 0.25000000 0.66720292 0.33271726 1
I I2 1 0.75000000 0.72528216 0.17216031 1
I I3 1 0.25000000 0.55051860 0.72442936 1
I I4 1 0.25000000 0.27471784 0.82783969 1
I I5 1 0.75000000 0.44948140 0.27557064 1
I I6 1 0.75000000 0.82736776 0.55086488 1
I I7 1 0.25000000 0.17263224 0.44913512 1
| 0.045476 | null | null | 0.02374 | 4,365.068509 | 5.877175 |
[
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] | [
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-1094804 | MgCd2 | Cmcm | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21565600
_cell_length_b 5.10857700
_cell_length_c 8.25035113
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.23771058
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg2 Cd4'
_cell_volume 132.93349328
_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 0.44241000 0.75000000 0.88482000 1
Mg Mg1 1 0.55759000 0.25000000 0.11518000 1
Cd Cd2 1 0.10818700 0.75000000 0.21637400 1
Cd Cd3 1 0.77893300 0.75000000 0.55786600 1
Cd Cd4 1 0.22106700 0.25000000 0.44213400 1
Cd Cd5 1 0.89181300 0.25000000 0.78362600 1
| 0.001792 | 0 | null | 0.000005 | 1,221.951454 | 43.252205 |
[
1.6066719681889796,
1.1360886438487647,
2.78283748,
0,
0,
0,
4.016823123144974,
2.840322903285397,
6.957341789961342,
1.606385466443612,
2.840322903285397,
5.56567496,
4.016823123144974,
2.8403229032853967,
4.174008130038658,
3.213343904244521,
0.567740486377471,
5.56567496
] | [
4.820015904566939,
0,
2.7828374800000004,
1.606671968188979,
4.544354575395059,
2.7828374800000004,
0,
0,
5.565674959999999
] | [
20,
12,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm003204342> | CaMgAl4 | F-43m | Al-Ca-Mg | 6 | # generated using pymatgen
data_CaMgAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56567496
_cell_length_b 5.56567496
_cell_length_c 5.56567496
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgAl4
_chemical_formula_sum 'Ca1 Mg1 Al4'
_cell_volume 121.90977243
_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 0.75000000 0.75000000 0.75000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.37497771 0.87506686 0.37497771 1
Al Al3 1 0.37497771 0.37497771 0.37497771 1
Al Al4 1 0.87506686 0.37497771 0.37497771 1
Al Al5 1 0.37497771 0.37497771 0.87506686 1
| 0.037146 | null | null | 0.000001 | 1,045.769478 | 60.892063 |
[
0,
0,
0,
3.1676626799999994,
6.362322096352119,
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1.58383134,
3.3296854420691625e-16,
5.258520804660663,
4.75149402,
8.08700183831788e-16,
2.0880559453393333,
1.58383134,
1.808309493186995,
1.0440279726696668,
4.75149402,
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-1.0440279726696677,
4.75149402,
4.554012603165123,
2.6292604023303308,
1.5838313399999997,
4.554012603165124,
4.717316347669664
] | [
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0,
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6.362322096352119,
-3.6732883750000025,
0,
0,
7.346576749999999
] | [
26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002212222> | FeI3 | P6_3/mcm | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33532536
_cell_length_b 7.34657675
_cell_length_c 7.34657675
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI3
_chemical_formula_sum 'Fe2 I6'
_cell_volume 296.12126465
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.00000000 0.00000000 1
I I2 1 0.25000000 0.28422162 0.00000000 1
I I3 1 0.75000000 0.71577838 0.00000000 1
I I4 1 0.25000000 0.00000000 0.28422162 1
I I5 1 0.75000000 0.28422162 0.28422162 1
I I6 1 0.75000000 0.00000000 0.71577838 1
I I7 1 0.25000000 0.71577838 0.71577838 1
| 0.016889 | null | null | 0.006774 | 4,365.068509 | 3.812371 |
[
-6.142709442954104e-16,
3.9276187628401744,
7.390101320000001,
3.4014176249999997,
1.9638093814200874,
1.4235754310061824e-15,
2.143094705772633,
3.711948915830076,
1.4866856751047939,
2.516645838454733,
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5.544512330772633,
2.179479228430187,
1.4866856751047945,
4.286189411545268,
1.6907200093813815e-16,
5.903415644895209,
1.2583229192273664,
2.179479228430186,
5.903415644895209,
4.659740544227366,
3.711948915830076,
5.90341564489521
] | [
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0,
1.9270863861582914e-15,
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5.891428144260262,
4.165535207019642e-16,
0,
0,
7.39010132
] | [
26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003296426> | FeI3 | P-31m | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80283525
_cell_length_b 6.80283525
_cell_length_c 7.39010132
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI3
_chemical_formula_sum 'Fe2 I6'
_cell_volume 296.18354761
_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
Fe Fe0 1 0.66666667 0.33333333 0.00000000 1
Fe Fe1 1 0.33333333 0.66666667 0.00000000 1
I I2 1 0.36994073 0.00000000 0.79882743 1
I I3 1 0.63005927 0.63005927 0.79882743 1
I I4 1 1.00000000 0.36994073 0.79882743 1
I I5 1 0.36994073 0.36994073 0.20117257 1
I I6 1 0.63005927 0.00000000 0.20117257 1
I I7 1 0.00000000 0.63005927 0.20117257 1
| 0.06106 | null | null | 0.020961 | 4,365.068509 | 6.810461 |
[
0.8745015849605661,
6.787143748904089,
8.469999636213549,
2.7091610829296653,
2.8014309764591916,
3.4998060439122978,
2.661219678957913,
8.155661762063389,
10.133020350681505,
2.670199656331831,
7.537376368567117,
6.471212922975539,
2.668175271509157,
4.674249050438037,
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1.4329129632998931,
1.8367853294443401,
0.913463011558401,
2.051198356796164,
5.498592757150307,
0.9154873963810745,
4.9143256749252435,
3.1386899033045172
] | [
3.580331252987177,
0,
0.009406622725601934,
0.0033314149030544095,
9.588574725363282,
2.032650077400244,
0,
0,
9.92774898
] | [
26,
26,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002212223> | FeI3 | P2_1/m | Fe-I | 8 | # generated using pymatgen
data_FeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58034361
_cell_length_b 9.80165510
_cell_length_c 9.92774898
_cell_angle_alpha 78.03124494
_cell_angle_beta 89.84946685
_cell_angle_gamma 89.94930894
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI3
_chemical_formula_sum 'Fe2 I6'
_cell_volume 340.82234043
_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
Fe Fe0 1 0.24359296 0.70783656 0.70800785 1
Fe Fe1 1 0.75640704 0.29216344 0.29199215 1
I I2 1 0.74249725 0.85056038 0.84582561 1
I I3 1 0.74506539 0.78607891 0.49017970 1
I I4 1 0.74477781 0.48748111 0.78902392 1
I I5 1 0.25750275 0.14943962 0.15417439 1
I I6 1 0.25493461 0.21392109 0.50982030 1
I I7 1 0.25522219 0.51251889 0.21097608 1
| 0.046247 | null | null | 0.025877 | 4,365.068509 | 5.606375 |
[
1.9911154913612163,
5.42413273515546,
3.4441053994784534,
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1.80804424505182,
5.629307990521548,
0.16777507362543684,
6.44219486181961,
5.288340094155551,
3.8144559090969956,
4.4060706084913095,
5.288340094155551,
1.1853864896768518,
1.9616660261245042,
7.705471289820986,
4.573273637897293,
1.6544224639791356,
7.705471289820987,
3.685059065471437,
5.270510954082775,
1.3679421001790149,
0.29717191725099606,
5.577754516228144,
1.3679421001790146,
1.0559896460512925,
2.82610637171597,
3.7850732958444517,
4.702670481522851,
0.7899821183876699,
3.7850732958444517
] | [
6.6468747,
0,
4.0700369128442617e-16,
-1.7764291448517113,
7.23217698020728,
4.560065901270922e-16,
0,
0,
9.07341339
] | [
26,
26,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003298143> | FeI4 | P2/c | Fe-I | 10 | # generated using pymatgen
data_FeI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64687470
_cell_length_b 7.44715277
_cell_length_c 9.07341339
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.80026972
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI4
_chemical_formula_sum 'Fe2 I8'
_cell_volume 436.17145022
_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
Fe Fe0 1 0.50000000 0.75000000 0.37958211 1
Fe Fe1 1 0.50000000 0.25000000 0.62041789 1
I I2 1 0.26330601 0.89076842 0.58283910 1
I I3 1 0.73669399 0.60923158 0.58283910 1
I I4 1 0.25082881 0.27124143 0.84923622 1
I I5 1 0.74917119 0.22875857 0.84923622 1
I I6 1 0.74917119 0.72875857 0.15076378 1
I I7 1 0.25082881 0.77124143 0.15076378 1
I I8 1 0.26330601 0.39076842 0.41716090 1
I I9 1 0.73669399 0.10923158 0.41716090 1
| 0 | null | null | 0.018567 | 4,463.02483 | 4.183853 |
[
5.066621904181586,
4.389023242606167,
5.337411689357833,
1.6923466409149506,
2.5375531209727566,
6.413768049956546,
6.267976612554326,
1.988822191481798,
5.1073122805643685,
3.854442650718738,
3.439797113646965,
7.548012325531261,
0.4909919325422108,
4.937754172097125,
6.643867458750011,
2.904525894377798,
3.486779249931958,
4.2031674137831185,
4.217187234314455,
6.743356989911261,
5.855125383814561,
5.925852451432026,
5.065817148915845,
3.02740584595532,
2.5417813107820812,
0.18321937366766242,
5.8960543554998175,
0.8331160936645096,
1.8607592146630783,
8.72377389335906
] | [
6.73658351203373,
0,
0.036819190501463005,
0.022385033062806446,
6.926576363578923,
3.8093535488129158,
0,
0,
7.905007
] | [
26,
26,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002150355> | FeI4 | C2/c | Fe-I | 10 | # generated using pymatgen
data_FeI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73668413
_cell_length_b 7.90500700
_cell_length_c 7.90500700
_cell_angle_alpha 61.19100574
_cell_angle_beta 89.68684969
_cell_angle_gamma 89.68684969
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI4
_chemical_formula_sum 'Fe2 I8'
_cell_volume 368.85916888
_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
Fe Fe0 1 0.75000000 0.63364973 0.36635027 1
Fe Fe1 1 0.25000000 0.36635027 0.63364973 1
I I2 1 0.92948439 0.28712918 0.50339144 1
I I3 1 0.57051561 0.49660856 0.71287082 1
I I4 1 0.07051561 0.71287082 0.49660856 1
I I5 1 0.42948439 0.50339144 0.28712918 1
I I6 1 0.62277775 0.97354835 0.26864054 1
I I7 1 0.87722225 0.73135946 0.02645165 1
I I8 1 0.37722225 0.02645165 0.73135946 1
I I9 1 0.12277775 0.26864054 0.97354835 1
| 0.009361 | null | null | 0.010832 | 4,463.02483 | 4.585386 |
[
0,
0,
0,
2.883055143751274,
2.038627842681283,
4.99359799
] | [
4.324582715626911,
0,
2.4967989950000007,
1.441527571875637,
4.077255685362565,
2.4967989950000002,
0,
0,
4.99359799
] | [
55,
17
] | [
1,
1,
1
] | mp-573697 | CsCl | Fm-3m | Cl-Cs | 2 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99359799
_cell_length_b 4.99359799
_cell_length_c 4.99359799
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs1 Cl1'
_cell_volume 88.04926424
_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
Cl Cl1 1 0.50000000 0.50000000 0.50000000 1
| 0 | 4.8482 | 11.780409 | -0.000004 | 5,052.387937 | 12.684641 |
[
5.119391099659284,
5.7907370597456245,
3.3041808805426203,
3.2899438198089097,
4.067502743447027,
9.472573225718426,
1.646549767462219,
1.7121360085105584,
4.730966511880712,
6.762785152005975,
8.146103794682093,
8.045787594380334,
3.96630267530002,
1.697712910766498,
7.1920773519935945,
4.443032244168173,
8.160526892426152,
5.5846767542674485,
6.08895433926873,
5.7674229141054605,
10.31775940032896,
2.3203805801994632,
4.090816889087191,
2.4589947059320854
] | [
5.606223280280705,
0,
1.6627168573921582,
2.803111639187488,
9.858239803192651,
0.8313584282825057,
0,
0,
10.282678820586382
] | [
55,
55,
55,
55,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447686> | CsCl | I4/m | Cl-Cs | 8 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84759496
_cell_length_b 10.28267882
_cell_length_c 10.28267882
_cell_angle_alpha 85.36255308
_cell_angle_beta 73.48047911
_cell_angle_gamma 73.48047911
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs4 Cl4'
_cell_volume 568.29788440
_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
Cs Cs0 1 0.20686254 0.41259929 0.17367563 1
Cs Cs1 1 0.79313746 0.58740071 0.82632437 1
Cs Cs2 1 0.38053817 0.82632437 0.41259929 1
Cs Cs3 1 0.61946183 0.17367563 0.58740071 1
Cl Cl4 1 0.79358841 0.82778742 0.58503577 1
Cl Cl5 1 0.20641159 0.17221258 0.41496423 1
Cl Cl6 1 0.37862418 0.41496423 0.82778742 1
Cl Cl7 1 0.62137582 0.58503577 0.17221258 1
| 0.095671 | null | null | 0 | 5,052.387937 | 6.887673 |
[
1.6197091264192105,
1.37518975,
4.770673789269737,
2.6226778889878735,
4.12556925,
0.7656612776363371,
3.7407983562499134,
4.12556925,
4.0653462642320175,
0.5015886591571703,
1.37518975,
1.470988802674056
] | [
4.242387015407084,
0,
-1.423123983093927,
-3.368243451115498e-16,
5.500759,
3.368243451115498e-16,
0,
0,
6.95945905
] | [
55,
55,
17,
17
] | [
1,
1,
1
] | alex<agm002143451> | CsCl | Cmcm | Cl-Cs | 4 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47472116
_cell_length_b 5.50075900
_cell_length_c 6.95945905
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.54421312
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs2 Cl2'
_cell_volume 162.40836232
_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 0.38179193 0.25000000 0.76356668 1
Cs Cs1 1 0.61820807 0.75000000 0.23643332 1
Cl Cl2 1 0.88176735 0.75000000 0.76445748 1
Cl Cl3 1 0.11823265 0.25000000 0.23554252 1
| 0.04216 | null | null | -0 | 5,052.387937 | 10.573855 |
[
2.9915891549999998,
1.7271948039440148,
1.7527326750000014,
-1.1836153653484637e-15,
3.4543896078880305,
5.258198025000001,
2.9915891549999998,
1.7271948039440148,
5.258198025000001,
-1.1836153653484637e-15,
3.4543896078880305,
1.752732675000001
] | [
5.98317831,
0,
1.6948964723434352e-15,
-2.991589155000002,
5.181584411832045,
3.6636400830346856e-16,
0,
0,
7.0109307
] | [
55,
55,
17,
17
] | [
1,
1,
1
] | alex<agm004447689> | CsCl | P6_3/mmc | Cl-Cs | 4 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98317831
_cell_length_b 5.98317831
_cell_length_c 7.01093070
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs2 Cl2'
_cell_volume 217.35528172
_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 0.33333333 0.66666667 0.75000000 1
Cs Cs1 1 0.66666667 0.33333333 0.25000000 1
Cl Cl2 1 0.33333333 0.66666667 0.25000000 1
Cl Cl3 1 0.66666667 0.33333333 0.75000000 1
| 0.036956 | null | null | 0.000007 | 5,052.387937 | 12.342059 |
[
2.4329238999999996,
1.4046492685828738,
6.382721257500001,
-1.216280698379535e-15,
2.809298537165748,
2.1275737525000005,
0,
0,
0,
0,
0,
4.255147505
] | [
4.8658478,
0,
1.3783824990467423e-15,
-2.432923900000002,
4.213947805748622,
2.979472466704095e-16,
0,
0,
8.51029501
] | [
55,
55,
17,
17
] | [
1,
1,
1
] | alex<agm004447692> | CsCl | P6_3/mmc | Cl-Cs | 4 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86584780
_cell_length_b 4.86584780
_cell_length_c 8.51029501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs2 Cl2'
_cell_volume 174.49873695
_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 0.33333333 0.66666667 0.25000000 1
Cs Cs1 1 0.66666667 0.33333333 0.75000000 1
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
| 0.020302 | null | null | 0.000033 | 5,052.387937 | 13.320526 |
[
0,
0,
0,
0,
0,
8.03797524,
0,
0,
12.056962859999999,
0,
0,
4.01898762,
-2.3066103508699134e-16,
2.4438253725023453,
10.669553996863378,
2.1164148549999995,
1.2219126862511727,
2.631578756863378,
2.1164148549999995,
1.2219126862511727,
5.406396483136624,
-2.3066103508699134e-16,
2.4438253725023453,
13.444371723136623,
-2.3066103508699134e-16,
2.4438253725023453,
1.809737103766112,
2.1164148549999995,
1.2219126862511727,
9.847712343766112,
2.1164148549999995,
1.2219126862511727,
14.266213376233889,
-2.3066103508699134e-16,
2.4438253725023453,
6.228238136233889
] | [
4.232829710000001,
0,
1.1990630684562511e-15,
-2.1164148550000013,
3.6657380587535173,
2.5918606778436596e-16,
0,
0,
16.07595048
] | [
70,
70,
70,
70,
30,
30,
30,
30,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002326121> | YbZnAs | P6_3/mmc | As-Yb-Zn | 12 | # generated using pymatgen
data_YbZnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23282971
_cell_length_b 4.23282971
_cell_length_c 16.07595048
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnAs
_chemical_formula_sum 'Yb4 Zn4 As4'
_cell_volume 249.44160133
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1
Yb Yb2 1 0.00000000 0.00000000 0.25000000 1
Yb Yb3 1 0.00000000 0.00000000 0.75000000 1
Zn Zn4 1 0.66666667 0.33333333 0.33630338 1
Zn Zn5 1 0.33333333 0.66666667 0.83630338 1
Zn Zn6 1 0.33333333 0.66666667 0.66369662 1
Zn Zn7 1 0.66666667 0.33333333 0.16369662 1
As As8 1 0.66666667 0.33333333 0.88742581 1
As As9 1 0.33333333 0.66666667 0.38742581 1
As As10 1 0.33333333 0.66666667 0.11257419 1
As As11 1 0.66666667 0.33333333 0.61257419 1
| 0.045642 | null | null | 0.00004 | 3,064.701985 | 54.061371 |
[
0,
0,
0,
1.6006296021369766,
1.1318160458389819,
2.7723717949999998
] | [
4.801888806410929,
0,
2.772371795000001,
1.6006296021369761,
4.527264183355926,
2.7723717950000006,
0,
0,
5.54474359
] | [
55,
17
] | [
1,
1,
1
] | alex<agm004447697> | CsCl | F-43m | Cl-Cs | 2 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54474359
_cell_length_b 5.54474359
_cell_length_c 5.54474359
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs1 Cl1'
_cell_volume 120.53950502
_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
Cl Cl1 1 0.75000000 0.75000000 0.75000000 1
| 0.084876 | null | null | -0 | 5,052.387937 | 5.526549 |
[
5.810321089594398,
4.16414649842454,
4.30310382445699,
3.90337188385734,
4.204977445557484,
8.848240738660616,
1.6110503336484605,
1.7200780076414126,
5.236011660802804,
8.10264263980328,
6.649045936340611,
7.915332902314802,
4.848336580026198,
1.7314197607190571,
6.595955305623092,
4.865356393425541,
6.637704183262967,
6.555389257494513,
7.145657541359605,
4.206557870923065,
10.196268487202854,
2.5680354320921337,
4.162566073058961,
2.9550760759147505
] | [
6.475795317191554,
0,
2.716972555049174,
3.237897656260186,
8.369123943982025,
1.3584862759222827,
0,
0,
9.07588573214615
] | [
55,
55,
55,
55,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447687> | CsCl | I4/mcm | Cl-Cs | 8 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02266793
_cell_length_b 9.07588573
_cell_length_c 9.07588573
_cell_angle_alpha 81.39156829
_cell_angle_beta 67.23911882
_cell_angle_gamma 67.23911882
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs4 Cl4'
_cell_volume 491.88336198
_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
Cs Cs0 1 0.14601698 0.50243938 0.20552665 1
Cs Cs1 1 0.85398302 0.49756062 0.79447335 1
Cs Cs2 1 0.35154364 0.79447335 0.50243938 1
Cs Cs3 1 0.64845636 0.20552665 0.49756062 1
Cl Cl4 1 0.85212681 0.79311816 0.50262822 1
Cl Cl5 1 0.14787319 0.20688184 0.49737178 1
Cl Cl6 1 0.35475503 0.49737178 0.79311816 1
Cl Cl7 1 0.64524497 0.50262822 0.20688184 1
| 0.047711 | null | null | 0 | 5,052.387937 | 14.790818 |
[
2.389389625,
0,
4.77877925,
7.168168875000001,
0,
4.77877925,
-2.926158356172145e-16,
4.77877925,
2.3893896250000006,
-2.926158356172145e-16,
4.77877925,
7.168168875000001,
4.77877925,
2.389389625,
4.3892375342582176e-16,
4.77877925,
7.168168875000001,
7.315395890430363e-16,
2.3893896249999997,
4.77877925,
4.3892375342582176e-16,
7.168168875000001,
4.77877925,
7.315395890430363e-16,
4.77877925,
0,
2.3893896250000006,
4.77877925,
0,
7.168168875000001,
-1.4630791780860725e-16,
2.389389625,
4.77877925,
-4.3892375342582176e-16,
7.168168875000001,
4.77877925
] | [
9.5575585,
0,
5.85231671234429e-16,
-5.85231671234429e-16,
9.5575585,
5.85231671234429e-16,
0,
0,
9.5575585
] | [
55,
55,
55,
55,
55,
55,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447694> | CsCl | Pm-3n | Cl-Cs | 12 | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55755850
_cell_length_b 9.55755850
_cell_length_c 9.55755850
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs6 Cl6'
_cell_volume 873.05357467
_cell_formula_units_Z 6
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 0.25000000 0.00000000 0.50000000 1
Cs Cs1 1 0.75000000 0.00000000 0.50000000 1
Cs Cs2 1 0.00000000 0.50000000 0.25000000 1
Cs Cs3 1 0.00000000 0.50000000 0.75000000 1
Cs Cs4 1 0.50000000 0.25000000 0.00000000 1
Cs Cs5 1 0.50000000 0.75000000 0.00000000 1
Cl Cl6 1 0.25000000 0.50000000 0.00000000 1
Cl Cl7 1 0.75000000 0.50000000 0.00000000 1
Cl Cl8 1 0.50000000 0.00000000 0.25000000 1
Cl Cl9 1 0.50000000 0.00000000 0.75000000 1
Cl Cl10 1 0.00000000 0.25000000 0.50000000 1
Cl Cl11 1 0.00000000 0.75000000 0.50000000 1
| 0.092374 | null | null | -0.000018 | 5,052.387937 | 15.486315 |
[
2.9234440060191496,
0.35705220518969644,
1.8120029035436802,
1.8733022850173855,
2.6302401187991946,
7.001526709858553,
0.702232993815397,
5.6938205201134044,
2.624617994420321,
4.501793418970933,
0.324504165233647,
7.711133808717718
] | [
4.551441537889058,
0,
-1.217766663551224,
-1.180997773220467,
7.719098022096247,
-4.414016643808388,
0,
0,
9.114461891780167
] | [
55,
55,
55,
17
] | [
1,
1,
1
] | alex<agm001283417> | Cs3Cl | Imm2 | Cl-Cs | 4 | # generated using pymatgen
data_Cs3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71153645
_cell_length_b 8.97010440
_cell_length_c 9.11446189
_cell_angle_alpha 119.47744212
_cell_angle_beta 104.97899254
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Cl
_chemical_formula_sum 'Cs3 Cl1'
_cell_volume 320.21860261
_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 0.34568601 0.73762770 0.69137201 1
Cs Cs1 1 0.50000000 0.34074449 0.00000000 1
Cs Cs2 1 0.65431399 0.04625569 0.30862799 1
Cl Cl3 1 0.00000000 0.04203913 0.00000000 1
| 0.096339 | null | null | 0.000081 | 5,632.543159 | 8.033349 |
[
2.18966915296386,
1.25979296763014,
1.840858157755119,
4.810680506615577e-16,
0.01057368983022843,
11.878476127734434,
2.189669152963858,
3.7822428586661894,
5.157222356590744,
-5.063485520887221e-16,
2.533023580866278,
15.194840326570057,
-8.015062052450332e-16,
2.5210920627116873,
3.4559976134289636,
2.1896691529638597,
1.2717244857847307,
13.579700870896213,
-1.805711544822618e-16,
2.5407365008866387,
10.295043077282772,
0,
0,
0,
2.1896691529638597,
1.2520800476097795,
6.740655407042405
] | [
4.37933830592772,
0,
2.6815713193688873e-16,
-2.189669152963862,
3.7928165484964187,
0.00595564432517512,
0,
0,
17.02974284
] | [
57,
57,
57,
57,
32,
32,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003341365> | La4Ge2Cl3 | P-3m1 | Cl-Ge-La | 9 | # generated using pymatgen
data_La4Ge2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37951411
_cell_length_b 4.37951411
_cell_length_c 17.02974284
_cell_angle_alpha 90.07791581
_cell_angle_beta 89.92208419
_cell_angle_gamma 120.00265578
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Ge2Cl3
_chemical_formula_sum 'La4 Ge2 Cl3'
_cell_volume 282.86448547
_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 0.33392382 0.66607618 0.89201951 1
La La1 1 0.99860609 0.00139391 0.30248744 1
La La2 1 0.00139391 0.99860609 0.69751256 1
La La3 1 0.66607618 0.33392382 0.10798049 1
Ge Ge4 1 0.66764909 0.33235091 0.79729354 1
Ge Ge5 1 0.33235091 0.66764909 0.20270646 1
Cl Cl6 1 0.66505940 0.33494060 0.39570118 1
Cl Cl7 1 0.00000000 0.00000000 0.00000000 1
Cl Cl8 1 0.33494060 0.66505940 0.60429882 1
| 0.011353 | null | null | -0.000043 | 2,673.235359 | 39.608845 |
[
3.8506047193051747,
2.291272959777453,
2.8795321762092385,
2.458633048508663,
1.4629908372105325,
9.37282418224196,
0,
0,
0,
4.886584778491469,
2.9077249899174173,
8.467823423538809,
1.4226529893223692,
0.8465388070705689,
3.7845329349123893
] | [
4.271591898402965,
0,
0.9157041942255985,
2.0376458694108726,
3.754263796987986,
0.9157041942255991,
0,
0,
10.42094797
] | [
57,
57,
32,
17,
17
] | [
1,
1,
1
] | alex<agm002142521> | La2GeCl2 | R-3m | Cl-Ge-La | 5 | # generated using pymatgen
data_La2GeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36863955
_cell_length_b 4.36863955
_cell_length_c 10.42094797
_cell_angle_alpha 77.90058683
_cell_angle_beta 77.90058683
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeCl2
_chemical_formula_sum 'La2 Ge1 Cl2'
_cell_volume 167.11743724
_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 0.38968781 0.38968781 0.83093656 1
La La1 1 0.61031219 0.61031219 0.16906344 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.22548730 0.22548730 0.32353809 1
Cl Cl4 1 0.77451270 0.77451270 0.67646191 1
| 0.001828 | null | null | 0.00003 | 2,623.877309 | 30.52627 |
[
2.1955911150000005,
1.2676251212756,
3.1450411925502695,
-1.5687888850942265e-15,
2.535250242551201,
6.568043577449732,
0,
0,
4.856542385,
-1.5687888850942265e-15,
2.535250242551201,
1.5909482121353546,
2.1955911150000005,
1.2676251212756,
8.122136557864646
] | [
4.391182230000001,
0,
1.2439206865362802e-15,
-2.1955911150000014,
3.802875363826801,
2.6888236312211184e-16,
0,
0,
9.71308477
] | [
57,
57,
32,
17,
17
] | [
1,
1,
1
] | alex<agm002142520> | La2GeCl2 | P-3m1 | Cl-Ge-La | 5 | # generated using pymatgen
data_La2GeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39118223
_cell_length_b 4.39118223
_cell_length_c 9.71308477
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeCl2
_chemical_formula_sum 'La2 Ge1 Cl2'
_cell_volume 162.19995551
_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 0.33333333 0.66666667 0.67620573 1
La La1 1 0.66666667 0.33333333 0.32379427 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
Cl Cl3 1 0.66666667 0.33333333 0.83620567 1
Cl Cl4 1 0.33333333 0.66666667 0.16379433 1
| 0 | null | null | 0.000034 | 2,623.877309 | 29.79648 |
[
3.3188072624999996,
4.554823821036923,
1.1925619765799318,
3.3188072624999996,
4.549147011313205,
5.25850794509802,
1.1062690875,
1.5176354916982238,
3.3647294441837645,
1.1062690875,
1.511958681974506,
7.430675412701852,
3.3188072625,
1.5149713854976763,
5.500686462269675,
1.1062690874999999,
4.551811117513752,
3.12255092701211,
3.3188072625,
1.5216864643789594,
1.0963300740794055,
1.1062690874999999,
4.545096038632469,
7.526907315202379
] | [
4.42507635,
0,
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6.066782503011429,
0.009905759281784825,
0,
0,
8.61333163
] | [
57,
57,
57,
57,
32,
32,
17,
17
] | [
1,
1,
1
] | alex<agm003613541> | La2GeCl | Pmmn | Cl-Ge-La | 8 | # generated using pymatgen
data_La2GeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42507635
_cell_length_b 6.06679059
_cell_length_c 8.61333163
_cell_angle_alpha 89.90644832
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeCl
_chemical_formula_sum 'La4 Ge2 Cl2'
_cell_volume 231.23329197
_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 0.75078080 0.13759193 1
La La1 1 0.75000000 0.74984508 0.60964565 1
La La2 1 0.25000000 0.25015492 0.39035435 1
La La3 1 0.25000000 0.24921920 0.86240807 1
Ge Ge4 1 0.75000000 0.24971579 0.63833753 1
Ge Ge5 1 0.25000000 0.75028421 0.36166247 1
Cl Cl6 1 0.75000000 0.25082265 0.12699447 1
Cl Cl7 1 0.25000000 0.74917735 0.87300553 1
| 0.021888 | null | null | 0.000017 | 2,727.127932 | 52.134098 |
[
1.4939081336267734,
0.9200295302605446,
2.5816738027265047,
4.596672663127151,
2.830879955617754,
7.381393361692154,
3.045290398376962,
1.8754547429391495,
4.981533582209329,
0,
0,
0
] | [
4.2002969930477265,
0,
1.3277756122093294,
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3.750909485878299,
1.3277756122093294,
0,
0,
7.30751594
] | [
57,
57,
32,
17
] | [
1,
1,
1
] | alex<agm001926218> | La2GeCl | R-3m | Cl-Ge-La | 4 | # generated using pymatgen
data_La2GeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40516548
_cell_length_b 4.40516548
_cell_length_c 7.30751594
_cell_angle_alpha 72.45748900
_cell_angle_beta 72.45748900
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeCl
_chemical_formula_sum 'La2 Ge1 Cl1'
_cell_volume 115.12943005
_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 0.75471828 0.75471828 0.73584517 1
La La1 1 0.24528172 0.24528172 0.26415483 1
Ge Ge2 1 0.50000000 0.50000000 0.50000000 1
Cl Cl3 1 0.00000000 0.00000000 0.00000000 1
| 0 | null | null | -0.000029 | 2,727.127932 | 51.732128 |
[
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0.2682642549933969,
6.408459502518848,
1.5820272265472752,
0.9607960188764879,
2.32055194760679,
4.037930818961285,
2.452314214480267,
9.50031494588118,
3.004670741205664,
1.8247951980482553,
5.212480484324482
] | [
4.136786654238689,
0,
1.1539433718906256,
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3.6707822625923274,
1.1539433718906256,
0,
0,
7.99198192
] | [
57,
57,
32,
17
] | [
1,
1,
1
] | alex<agm005103215> | La2GeCl | R3m | Cl-Ge-La | 4 | # generated using pymatgen
data_La2GeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29471642
_cell_length_b 4.29471642
_cell_length_c 7.99198192
_cell_angle_alpha 74.41372608
_cell_angle_beta 74.41372608
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GeCl
_chemical_formula_sum 'La2 Ge1 Cl1'
_cell_volume 121.36018830
_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 0.92691905 0.92691905 0.21924286 1
La La1 1 0.73825851 0.73825851 0.78522446 1
Ge Ge2 1 0.33193689 0.33193689 0.00418932 1
Cl Cl3 1 0.50288656 0.50288656 0.49134032 1
| 0.074205 | null | null | 0.001656 | 2,727.127932 | 48.263111 |
[
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1.5773103398324688,
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4.737206726678986,
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0,
0,
0,
0,
5.216696975
] | [
6.353020660000001,
0,
1.7996642833395623e-15,
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0,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
40,
50
] | [
1,
1,
1
] | mp-1027918 | Mg14ZrSn | P-6m2 | Mg-Sn-Zr | 16 | # generated using pymatgen
data_Mg14ZrSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35302066
_cell_length_b 6.35302066
_cell_length_c 10.43339395
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14ZrSn
_chemical_formula_sum 'Mg14 Zr1 Sn1'
_cell_volume 364.68405279
_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
Mg Mg0 1 0.49710807 0.99421613 0.00000000 1
Mg Mg1 1 0.50114852 0.00229703 0.50000000 1
Mg Mg2 1 0.00578387 0.50289193 0.00000000 1
Mg Mg3 1 0.99770297 0.49885148 0.50000000 1
Mg Mg4 1 0.49710807 0.50289193 0.00000000 1
Mg Mg5 1 0.50114852 0.49885148 0.50000000 1
Mg Mg6 1 0.16221285 0.83778715 0.75361672 1
Mg Mg7 1 0.16221285 0.83778715 0.24638328 1
Mg Mg8 1 0.67557430 0.83778715 0.75361672 1
Mg Mg9 1 0.67557430 0.83778715 0.24638328 1
Mg Mg10 1 0.16221285 0.32442570 0.75361672 1
Mg Mg11 1 0.16221285 0.32442570 0.24638328 1
Mg Mg12 1 0.66666667 0.33333333 0.75735024 1
Mg Mg13 1 0.66666667 0.33333333 0.24264976 1
Zr Zr14 1 0.00000000 0.00000000 0.00000000 1
Sn Sn15 1 0.00000000 0.00000000 0.50000000 1
| 0.082169 | 0 | null | 0.000001 | 1,085.512646 | 40.811203 |
[
0.1615001706434781,
3.5852956711781614,
0.5137018363583833,
3.234437313683086,
1.8309035065401449,
2.995524103816464,
1.3094700694627224,
5.4161991777183065,
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1.6979687421632816,
2.7080995888591533,
5.400921774796272,
0.5562920171231429,
0.8872331659871897,
1.7694611177576114,
2.83964546720342,
4.528966011731118,
1.7397648224172362
] | [
4.172934829727682,
0,
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5.4161991777183065,
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0,
0,
7.2926176094176975
] | [
57,
57,
57,
32,
17,
17
] | [
1,
1,
1
] | alex<agm003410539> | La3GeCl2 | Immm | Cl-Ge-La | 6 | # generated using pymatgen
data_La3GeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37429856
_cell_length_b 6.00392951
_cell_length_c 7.29261761
_cell_angle_alpha 114.30817154
_cell_angle_beta 107.45236503
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3GeCl2
_chemical_formula_sum 'La3 Ge1 Cl2'
_cell_volume 164.82370462
_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 0.83804212 0.33804212 0.67608425 1
La La1 1 0.16195788 0.66195788 0.32391575 1
La La2 1 0.50000000 1.00000000 1.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1
Cl Cl4 1 0.83618897 0.83618897 0.67237794 1
Cl Cl5 1 0.16381103 0.16381103 0.32762206 1
| 0.006548 | null | null | 0.000046 | 2,741.922077 | 60.430714 |
[
-3.133294532215829e-16,
5.117058296967502,
3.529536635413723,
2.163287485,
1.6757263786827885,
4.827116282235814,
-1.0202675816425426e-16,
1.666223408011016,
1.1492924684567334,
2.1632874849999997,
5.10755532629573,
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0,
1.324631547070389e-16,
0,
0,
3.62827702,
2.163287485,
3.391640852489259,
2.3394145519352287,
-2.0767810569291856e-16,
3.391640852489259,
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] | [
4.32657497,
0,
2.649263094140778e-16,
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6.783281704978518,
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0,
0,
7.25655404
] | [
57,
57,
57,
57,
32,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003559535> | La4GeCl3 | Cmmm | Cl-Ge-La | 8 | # generated using pymatgen
data_La4GeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32657497
_cell_length_b 7.25655404
_cell_length_c 7.25655404
_cell_angle_alpha 110.80736589
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4GeCl3
_chemical_formula_sum 'La4 Ge1 Cl3'
_cell_volume 212.96808266
_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 1.00000000 0.75436323 0.75436323 1
La La1 1 0.50000000 0.24703771 0.75296229 1
La La2 1 1.00000000 0.24563677 0.24563677 1
La La3 1 0.50000000 0.75296229 0.24703771 1
Ge Ge4 1 0.50000000 0.00000000 0.00000000 1
Cl Cl5 1 0.00000000 0.00000000 0.50000000 1
Cl Cl6 1 0.50000000 0.50000000 0.50000000 1
Cl Cl7 1 0.00000000 0.50000000 0.00000000 1
| 0.036094 | null | null | 0.000893 | 2,749.693594 | 63.915474 |
[
-1.8270901341092505e-16,
2.98386463,
2.98386463,
2.98386463,
0,
2.98386463,
2.98386463,
2.98386463,
3.654180268218501e-16,
2.98386463,
2.98386463,
2.9838646300000002,
0,
0,
2.98386463,
2.98386463,
0,
1.8270901341092505e-16,
-1.8270901341092505e-16,
2.98386463,
1.8270901341092505e-16
] | [
5.96772926,
0,
3.654180268218501e-16,
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5.96772926,
3.654180268218501e-16,
0,
0,
5.96772926
] | [
57,
57,
57,
32,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002262370> | La3GeCl3 | Pm-3m | Cl-Ge-La | 7 | # generated using pymatgen
data_La3GeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96772926
_cell_length_b 5.96772926
_cell_length_c 5.96772926
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3GeCl3
_chemical_formula_sum 'La3 Ge1 Cl3'
_cell_volume 212.53347122
_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 0.50000000 1
La La1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.00000000 0.00000000 0.50000000 1
Cl Cl5 1 0.50000000 0.00000000 0.00000000 1
Cl Cl6 1 0.00000000 0.50000000 0.00000000 1
| 0 | null | null | -0.000004 | 2,668.011175 | 59.93293 |
[
0,
0,
8.797624272746148,
0,
0,
2.0550891272538525,
-9.013576936685773e-16,
2.5150099644676693,
0.15269474730538382,
2.17806252,
1.2575049822338344,
10.70001865269462,
2.17806252,
1.2575049822338344,
3.690928928113583,
-9.013576936685773e-16,
2.5150099644676693,
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] | [
4.35612504,
0,
1.2339897928569181e-15,
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3.7725149467015036,
2.667357293460818e-16,
0,
0,
10.8527134
] | [
57,
57,
32,
32,
17,
17
] | [
1,
1,
1
] | alex<agm002143478> | LaGeCl | P-3m1 | Cl-Ge-La | 6 | # generated using pymatgen
data_LaGeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35612504
_cell_length_b 4.35612504
_cell_length_c 10.85271340
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGeCl
_chemical_formula_sum 'La2 Ge2 Cl2'
_cell_volume 178.34857424
_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 0.00000000 0.18936178 1
La La1 1 0.00000000 0.00000000 0.81063822 1
Ge Ge2 1 0.66666667 0.33333333 0.98593027 1
Ge Ge3 1 0.33333333 0.66666667 0.01406973 1
Cl Cl4 1 0.33333333 0.66666667 0.65990727 1
Cl Cl5 1 0.66666667 0.33333333 0.34009273 1
| 0.097798 | null | null | -0.000041 | 2,517.434448 | 41.926796 |
[
1.0552842924999999,
3.8487585985076187,
4.981070033721444,
3.1658528775000003,
0.5145061922497364,
1.7367154814232888,
1.0552842924999999,
2.3970967374802226,
0.08098590292775362,
3.1658528775000003,
1.9661680532771326,
6.63679961221698,
1.0552842925,
1.11715098776249,
3.770942708846196,
3.1658528775000003,
3.2461138029948646,
2.9468428062985375
] | [
4.22113717,
0,
2.584701062001209e-16,
-2.67172912991667e-16,
4.363264790757355,
-1.2926278248552665,
0,
0,
8.01041334
] | [
57,
57,
32,
32,
17,
17
] | [
1,
1,
1
] | alex<agm003602701> | LaGeCl | Cmcm | Cl-Ge-La | 6 | # generated using pymatgen
data_LaGeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22113717
_cell_length_b 4.55071053
_cell_length_c 8.01041334
_cell_angle_alpha 106.50205118
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGeCl
_chemical_formula_sum 'La2 Ge2 Cl2'
_cell_volume 147.53530603
_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 0.25000000 0.88208229 0.76416458 1
La La1 1 0.75000000 0.11791771 0.23583542 1
Ge Ge2 1 0.25000000 0.54938145 0.09876290 1
Ge Ge3 1 0.75000000 0.45061855 0.90123710 1
Cl Cl4 1 0.25000000 0.25603557 0.51207113 1
Cl Cl5 1 0.75000000 0.74396443 0.48792887 1
| 0.087723 | null | null | 0.000011 | 2,517.434448 | 56.658463 |
[
0,
0,
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0.5265257012951138,
2.9217612717396886,
1.336033735339976,
2.8045315561607684,
0.9739204239132294,
1.3360337348427949
] | [
3.943534483593595,
0,
-1.5541316106543879,
-0.6124772261377136,
3.895681695652918,
-1.5541316096600242,
0,
0,
5.780330690497182
] | [
63,
14,
14,
44,
44
] | [
1,
1,
1
] | mp-581736 | Eu(SiRu)2 | I4/mmm | Eu-Ru-Si | 5 | # generated using pymatgen
data_Eu(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23872496
_cell_length_b 4.23872496
_cell_length_c 5.78033069
_cell_angle_alpha 111.50920694
_cell_angle_beta 111.50920694
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(SiRu)2
_chemical_formula_sum 'Eu1 Si2 Ru2'
_cell_volume 88.80180463
_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
Si Si1 1 0.36086631 0.36086631 0.72173263 1
Si Si2 1 0.63913369 0.63913369 0.27826737 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
Ru Ru4 1 0.25000000 0.75000000 0.50000000 1
| 0 | 0 | null | -0.078646 | 5,226.687953 | 119.474838 |
[
1.9475486669477082,
2.2621075797922408,
-0.8321658266458916,
0.8588936676937295,
3.2914467654114383,
2.2279517126611643,
3.127249066716566,
1.3385191140270816,
2.227951713202367,
3.352539643805982,
3.8940262246915127,
2.812350686275623,
0.7871511427419071,
0.9142881165280772,
2.041853145327589
] | [
3.9497173293485015,
0,
-1.522648440671543,
-0.5869934686971713,
3.905855302768713,
-1.5226484417539476,
0,
0,
5.884065149458797
] | [
63,
14,
14,
14,
44
] | [
1,
1,
1
] | alex<agm002241041> | EuSi3Ru | I4mm | Eu-Ru-Si | 5 | # generated using pymatgen
data_EuSi3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23305153
_cell_length_b 4.23305153
_cell_length_c 5.88406515
_cell_angle_alpha 111.08206046
_cell_angle_beta 111.08206046
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi3Ru
_chemical_formula_sum 'Eu1 Si3 Ru1'
_cell_volume 90.77361674
_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 0.57915806 0.57915806 0.15831613 1
Si Si1 1 0.84269552 0.34269552 0.68539104 1
Si Si2 1 0.34269552 0.84269552 0.68539104 1
Si Si3 1 0.99697145 0.99697145 0.99394289 1
Ru Ru4 1 0.23408141 0.23408141 0.46816282 1
| 0.002731 | null | null | 0.069345 | 4,043.709799 | 96.017303 |
[
5.134718899446554,
4.52385789712906,
5.936880339474751,
2.7398375929793097,
2.4138879215348044,
3.167863374344781,
7.092041654908886,
6.248324256033943,
8.199982022833378,
0.7825148375169791,
0.6894215626299237,
0.9047616909861554,
4.377821244455605,
6.937745818663866,
8.59537774536465,
0.4405429982426728,
3.468872909331933,
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0,
3.53363992,
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1.6812767779379671,
4.5222359909115735,
5.431960495084963,
4.698021287326041,
1.0981374892793831,
5.431960495084963,
5.132877985629756,
4.5222359909115735,
2.446722299083935
] | [
6.993470495940519,
0,
1.0187319369097658,
0.8810859964853456,
6.937745818663866,
1.0187319369097658,
0,
0,
7.06727984
] | [
59,
59,
48,
48,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003301363> | Pr2Cd2Pd15 | R-3m | Cd-Pd-Pr | 19 | # generated using pymatgen
data_Pr2Cd2Pd15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06727984
_cell_length_b 7.06727984
_cell_length_c 7.06727984
_cell_angle_alpha 81.71207411
_cell_angle_beta 81.71207411
_cell_angle_gamma 81.71207411
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Cd2Pd15
_chemical_formula_sum 'Pr2 Cd2 Pd15'
_cell_volume 342.89678934
_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
Pr Pr0 1 0.34793548 0.34793548 0.34793548 1
Pr Pr1 1 0.65206452 0.65206452 0.65206452 1
Cd Cd2 1 0.09937256 0.09937256 0.09937256 1
Cd Cd3 1 0.90062744 0.90062744 0.90062744 1
Pd Pd4 1 0.00000000 0.50000000 0.00000000 1
Pd Pd5 1 0.50000000 0.00000000 0.00000000 1
Pd Pd6 1 0.00000000 0.00000000 0.50000000 1
Pd Pd7 1 0.30705119 0.00000000 0.69294881 1
Pd Pd8 1 0.00000000 0.69294881 0.30705119 1
Pd Pd9 1 0.69294881 0.30705119 0.00000000 1
Pd Pd10 1 1.00000000 0.30705119 0.69294881 1
Pd Pd11 1 0.30705119 0.69294881 0.00000000 1
Pd Pd12 1 0.69294881 0.00000000 0.30705119 1
Pd Pd13 1 0.65183074 0.15828448 0.65183074 1
Pd Pd14 1 0.15828448 0.65183074 0.65183074 1
Pd Pd15 1 0.65183074 0.65183074 0.15828448 1
Pd Pd16 1 0.34816926 0.84171552 0.34816926 1
Pd Pd17 1 0.84171552 0.34816926 0.34816926 1
Pd Pd18 1 0.34816926 0.34816926 0.84171552 1
| 0.043439 | null | null | -0 | 6,627.062076 | 113.195389 |
[
-1.6017181938419093e-16,
2.61580432,
1.6017181938419093e-16,
0,
0,
2.61580432,
1.959461945,
0,
1.1998243994976485e-16,
1.9594619449999997,
2.61580432,
2.6158043200000005
] | [
3.91892389,
0,
2.399648798995297e-16,
-3.2034363876838187e-16,
5.23160864,
3.2034363876838187e-16,
0,
0,
5.23160864
] | [
59,
59,
48,
46
] | [
1,
1,
1
] | alex<agm001219213> | Pr2CdPd | P4/mmm | Cd-Pd-Pr | 4 | # generated using pymatgen
data_Pr2CdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91892389
_cell_length_b 5.23160864
_cell_length_c 5.23160864
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CdPd
_chemical_formula_sum 'Pr2 Cd1 Pd1'
_cell_volume 107.25988463
_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
Pr Pr0 1 0.00000000 0.50000000 0.00000000 1
Pr Pr1 1 0.00000000 0.00000000 0.50000000 1
Cd Cd2 1 0.50000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
| 0.092077 | null | null | 0.000001 | 3,737.412481 | 63.523495 |
[
0,
0,
5.970675615872706,
0,
0,
1.7508995141272945,
1.8683456649999999,
1.868345665,
3.8607875650000003,
1.8683456649999999,
1.868345665,
2.288063538343083e-16
] | [
3.73669133,
0,
2.288063538343083e-16,
-2.288063538343083e-16,
3.73669133,
2.288063538343083e-16,
0,
0,
7.72157513
] | [
59,
59,
48,
46
] | [
1,
1,
1
] | alex<agm001125725> | Pr2CdPd | P4/mmm | Cd-Pd-Pr | 4 | # generated using pymatgen
data_Pr2CdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73669133
_cell_length_b 3.73669133
_cell_length_c 7.72157513
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CdPd
_chemical_formula_sum 'Pr2 Cd1 Pd1'
_cell_volume 107.81528883
_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
Pr Pr0 1 0.00000000 0.00000000 0.77324581 1
Pr Pr1 1 0.00000000 0.00000000 0.22675419 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
| 0.0498 | null | null | 0.000694 | 3,737.412481 | 59.241615 |
[
1.6332518255237254,
1.9755635782650067,
3.7666441668302837,
0.4384417567275281,
2.9633453673975096,
1.0111447968302842,
2.8280618943199225,
0.9877817891325033,
1.011144796981512,
0,
0,
0
] | [
4.022871963116119,
0,
-1.7443545728672596,
-0.7563683120686686,
3.9511271565300135,
-1.7443545731697154,
0,
0,
5.510998739848771
] | [
12,
40,
40,
50
] | [
1,
1,
1
] | alex<agm002344166> | MgZr2Sn | I4/mmm | Mg-Sn-Zr | 4 | # generated using pymatgen
data_MgZr2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38477727
_cell_length_b 4.38477727
_cell_length_c 5.51099874
_cell_angle_alpha 113.44200202
_cell_angle_beta 113.44200202
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZr2Sn
_chemical_formula_sum 'Mg1 Zr2 Sn1'
_cell_volume 87.59665614
_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
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Zr Zr1 1 0.75000000 0.25000000 0.50000000 1
Zr Zr2 1 0.25000000 0.75000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| 0.083528 | null | null | -0.000019 | 2,078.4338 | 87.626709 |
[
1.9185088699999997,
1.91850887,
1.6910762488927435,
1.9185088699999997,
1.91850887,
5.6566007584587545,
1.9185088699999997,
1.91850887,
9.61892159,
1.9185088699999997,
1.91850887,
13.581242421541244,
1.9185088699999997,
1.91850887,
17.546766931107257,
0,
0,
3.722597298161538,
0,
0,
7.63447188780246,
0,
0,
11.60337129219754,
0,
0,
15.515245881838462,
0,
0,
0
] | [
3.83701774,
0,
2.3494957467813053e-16,
-2.3494957467813053e-16,
3.83701774,
2.3494957467813053e-16,
0,
0,
19.23784318
] | [
59,
59,
59,
59,
59,
48,
48,
48,
48,
46
] | [
1,
1,
1
] | alex<agm003641579> | Pr5Cd4Pd | P4/mmm | Cd-Pd-Pr | 10 | # generated using pymatgen
data_Pr5Cd4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83701774
_cell_length_b 3.83701774
_cell_length_c 19.23784318
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5Cd4Pd
_chemical_formula_sum 'Pr5 Cd4 Pd1'
_cell_volume 283.23309318
_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
Pr Pr0 1 0.50000000 0.50000000 0.08790363 1
Pr Pr1 1 0.50000000 0.50000000 0.29403508 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.50000000 0.50000000 0.70596492 1
Pr Pr4 1 0.50000000 0.50000000 0.91209637 1
Cd Cd5 1 0.00000000 0.00000000 0.19350388 1
Cd Cd6 1 0.00000000 0.00000000 0.39684656 1
Cd Cd7 1 0.00000000 0.00000000 0.60315344 1
Cd Cd8 1 0.00000000 0.00000000 0.80649612 1
Pd Pd9 1 0.00000000 0.00000000 0.00000000 1
| 0.019971 | null | null | 0.003573 | 2,871.616146 | 50.472206 |
[
-2.810153134624394e-16,
4.5893283460683225,
6.452728972500001,
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3.002422533931677,
2.1509096575,
0,
0,
4.301819315,
0,
0,
0,
2.1521139599999994,
7.1820726722120325,
6.452728972500001,
2.15211396,
0.40967820778796804,
2.1509096575,
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5.232841363308821,
0.4353738832676603,
2.15211396,
2.3589095166911793,
8.16826474673234,
2.1521139599999994,
5.232841363308821,
3.866445431732341,
2.15211396,
2.3589095166911793,
4.7371931982676605,
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1.6544913743458465,
6.452728972500001,
-3.6355229246532773e-16,
5.937259505654153,
2.1509096575000006
] | [
4.30422792,
0,
2.635579472514335e-16,
-4.648606707558051e-16,
7.59175088,
4.648606707558051e-16,
0,
0,
8.60363863
] | [
59,
59,
48,
48,
48,
48,
48,
48,
48,
48,
46,
46
] | [
1,
1,
1
] | alex<agm003748271> | PrCd4Pd | Pmma | Cd-Pd-Pr | 12 | # generated using pymatgen
data_PrCd4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30422792
_cell_length_b 7.59175088
_cell_length_c 8.60363863
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCd4Pd
_chemical_formula_sum 'Pr2 Cd8 Pd2'
_cell_volume 281.13788234
_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
Pr Pr0 1 0.00000000 0.60451514 0.75000000 1
Pr Pr1 1 0.00000000 0.39548486 0.25000000 1
Cd Cd2 1 0.00000000 0.00000000 0.50000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
Cd Cd4 1 0.50000000 0.94603640 0.75000000 1
Cd Cd5 1 0.50000000 0.05396360 0.25000000 1
Cd Cd6 1 0.50000000 0.68927991 0.05060346 1
Cd Cd7 1 0.50000000 0.31072009 0.94939654 1
Cd Cd8 1 0.50000000 0.68927991 0.44939654 1
Cd Cd9 1 0.50000000 0.31072009 0.55060346 1
Pd Pd10 1 0.00000000 0.21793278 0.75000000 1
Pd Pd11 1 0.00000000 0.78206722 0.25000000 1
| 0.02479 | null | null | 0.000207 | 2,686.925523 | 51.306782 |
[
2.36409368,
0.973278729865989,
2.043551219652536e-16,
-2.656140251404297e-16,
4.337806220134011,
3.4547694950000003,
2.36409368,
1.4868037628111745,
3.4547694950000003,
-2.341696857465117e-16,
3.8242811871888254,
2.341696857465117e-16,
-1.0585703855123363e-16,
1.728776633800626,
4.973767659620452,
2.36409368,
3.582308316199374,
5.3905408253795475,
-1.0585703855123363e-16,
1.728776633800626,
1.9357713303795476,
2.36409368,
3.582308316199374,
1.518998164620453
] | [
4.72818736,
0,
2.895179758096487e-16,
-3.25210159200859e-16,
5.31108495,
3.25210159200859e-16,
0,
0,
6.90953899
] | [
59,
59,
48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003620039> | PrCdPd2 | Pmmn | Cd-Pd-Pr | 8 | # generated using pymatgen
data_PrCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72818736
_cell_length_b 5.31108495
_cell_length_c 6.90953899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCdPd2
_chemical_formula_sum 'Pr2 Cd2 Pd4'
_cell_volume 173.51099355
_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
Pr Pr0 1 0.50000000 0.18325422 0.00000000 1
Pr Pr1 1 0.00000000 0.81674578 0.50000000 1
Cd Cd2 1 0.50000000 0.27994351 0.50000000 1
Cd Cd3 1 0.00000000 0.72005649 0.00000000 1
Pd Pd4 1 0.00000000 0.32550348 0.71984074 1
Pd Pd5 1 0.50000000 0.67449652 0.78015926 1
Pd Pd6 1 0.00000000 0.32550348 0.28015926 1
Pd Pd7 1 0.50000000 0.67449652 0.21984074 1
| 0.048813 | null | null | -0.000177 | 4,903.197688 | 90.389061 |
[
2.9099607510515004,
1.9540980111274384,
4.743091320579485,
0,
0,
0,
4.182543040724892,
2.808662980894883,
7.484523922811589,
1.6373784613781084,
1.0995330413599929,
2.0016587183473815
] | [
4.222177431538484,
0,
2.0820337055794855,
1.5977440705645167,
3.908196022254877,
2.0820337055794855,
0,
0,
5.32211523
] | [
59,
48,
46,
46
] | [
1,
1,
1
] | alex<agm002306920> | PrCdPd2 | R-3m | Cd-Pd-Pr | 4 | # generated using pymatgen
data_PrCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70761581
_cell_length_b 4.70761581
_cell_length_c 5.32211523
_cell_angle_alpha 63.75124202
_cell_angle_beta 63.75124202
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCdPd2
_chemical_formula_sum 'Pr1 Cd1 Pd2'
_cell_volume 87.82073975
_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
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.28134030 0.28134030 0.15597910 1
Pd Pd3 1 0.71865970 0.71865970 0.84402090 1
| 0.041196 | null | null | -0 | 4,903.197688 | 89.518494 |
[
0,
0,
0,
2.848321659180784,
2.0140675602072493,
4.933437830000001,
4.272482488771176,
3.021101340310875,
7.400156745,
1.4241608295903916,
1.0070337801036247,
2.4667189150000004
] | [
4.272482488771175,
0,
2.4667189150000004,
1.4241608295903918,
4.0281351204145,
2.4667189150000004,
0,
0,
4.93343783
] | [
59,
48,
46,
46
] | [
1,
1,
1
] | alex<agm002350765> | PrCdPd2 | Fm-3m | Cd-Pd-Pr | 4 | # generated using pymatgen
data_PrCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93343783
_cell_length_b 4.93343783
_cell_length_c 4.93343783
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCdPd2
_chemical_formula_sum 'Pr1 Cd1 Pd2'
_cell_volume 84.90513965
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| 0.064298 | null | null | -0 | 4,903.197688 | 84.785942 |
[
3.2332278165021435,
5.773534507323379,
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2.1733109862559923,
6.585467420398958,
2.960001296122332,
2.5962088580605887,
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2.390499681162879,
0.577322706058403,
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7.217902509761752,
-3.8359152524108016,
4.4719589043964705,
0.014436689245313977,
7.491623612502988
] | [
5.968959865480535,
0,
-1.1893595591717885,
-2.3851125497490897,
7.2323391990070665,
-3.562469050736026,
0,
0,
8.40753697
] | [
59,
59,
59,
59,
59,
59,
59,
59,
48,
48,
46,
46
] | [
1,
1,
1
] | alex<agm003744622> | Pr4CdPd | C2/c | Cd-Pd-Pr | 12 | # generated using pymatgen
data_Pr4CdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08630085
_cell_length_b 8.40753697
_cell_length_c 8.40753697
_cell_angle_alpha 115.06987724
_cell_angle_beta 101.26901650
_cell_angle_gamma 101.26901650
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4CdPd
_chemical_formula_sum 'Pr8 Cd2 Pd2'
_cell_volume 362.94952357
_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
Pr Pr0 1 0.86066073 0.79829421 0.64102778 1
Pr Pr1 1 0.06761450 0.30049904 0.92017483 1
Pr Pr2 1 0.63933927 0.35897222 0.20170579 1
Pr Pr3 1 0.43238550 0.07982517 0.69950096 1
Pr Pr4 1 0.56761450 0.92017483 0.30049904 1
Pr Pr5 1 0.36066073 0.64102778 0.79829421 1
Pr Pr6 1 0.93238550 0.69950096 0.07982517 1
Pr Pr7 1 0.13933927 0.20170579 0.35897222 1
Cd Cd8 1 0.75000000 0.38503329 0.61496671 1
Cd Cd9 1 0.25000000 0.61496671 0.38503329 1
Pd Pd10 1 0.25000000 0.99800387 0.00199613 1
Pd Pd11 1 0.75000000 0.00199613 0.99800387 1
| 0.090051 | null | null | 0.000167 | 3,507.8388 | 58.481365 |
[
0,
0,
0,
2.43879787180847,
2.458993371884598,
4.224375798835364,
4.8775957434744095,
2.458993371884598,
5.61706044284461,
1.473066106618134,
0,
3.0838244898405422,
3.4045296367137463,
0,
5.3649271080314085,
4.877595719116081,
2.9705289598414795,
8.448751583823563,
2.4387978961667987,
1.9474577839277167,
7.056066967709871
] | [
4.877595743331881,
0,
2.78536928801849,
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4.917986743769196,
1.3926846438080225,
0,
0,
5.663382309853461
] | [
59,
48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003465138> | Pr(CdPd2)2 | I4/mmm | Cd-Pd-Pr | 7 | # generated using pymatgen
data_Pr(CdPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61686944
_cell_length_b 5.66338231
_cell_length_c 5.66338231
_cell_angle_alpha 75.76435772
_cell_angle_beta 60.27131114
_cell_angle_gamma 60.27131114
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(CdPd2)2
_chemical_formula_sum 'Pr1 Cd2 Pd4'
_cell_volume 135.85293869
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.25000000 0.50000000 0.50000000 1
Cd Cd2 1 0.75000000 0.50000000 0.50000000 1
Pd Pd3 1 0.30200661 0.00000000 0.39598679 1
Pd Pd4 1 0.69799339 0.00000000 0.60401321 1
Pd Pd5 1 0.30200661 0.39598679 1.00000000 1
Pd Pd6 1 0.69799339 0.60401321 0.00000000 1
| 0.041532 | null | null | -0 | 5,224.25057 | 103.384239 |
[
2.1627683248786593,
1.2528439047540054,
5.582813570247333,
-3.554108770203461e-10,
3.6696089811647035,
0.40423781261592695,
2.1627683246441487,
3.6741551617520223,
3.1365928189219403,
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1.2482977241666864,
2.85045856394132,
0,
0,
0,
2.162768346469138,
1.6369761299992225,
1.0894200957495879,
-2.194589002411595e-8,
3.2854767559194866,
4.897631287113672
] | [
4.32553665,
0,
2.6486273065085327e-16,
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4.922452885918709,
-1.45343843713674,
0,
0,
7.44048982
] | [
59,
59,
48,
48,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003307786> | Pr2Cd2Pd3 | C2/m | Cd-Pd-Pr | 7 | # generated using pymatgen
data_Pr2Cd2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32553665
_cell_length_b 5.56961332
_cell_length_c 7.44048982
_cell_angle_alpha 105.12694906
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.84973820
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Cd2Pd3
_chemical_formula_sum 'Pr2 Cd2 Pd3'
_cell_volume 158.42477212
_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
Pr Pr0 1 0.62725809 0.25451618 0.80004641 1
Pr Pr1 1 0.37274191 0.74548382 0.19995359 1
Cd Cd2 1 0.87320369 0.74640738 0.56736184 1
Cd Cd3 1 0.12679631 0.25359262 0.43263816 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
Pd Pd5 1 0.66627647 0.33255293 0.21137927 1
Pd Pd6 1 0.33372353 0.66744707 0.78862073 1
| 0.028723 | null | null | 0.000006 | 4,504.162963 | 75.901566 |
[
2.0479297344348173,
1.322262412834929,
2.573117315584223,
-1.6945870452509091e-9,
3.9645384448919447,
4.795345116312969,
-1.4303088683346337e-9,
3.3462517369655416,
0.7249868541712178,
0,
0,
0,
2.047929734170539,
1.9405491207613323,
6.643475577725974,
-4.088490749651724e-10,
0.9565149738643205,
4.921659989530354,
2.047929733149079,
4.330285883862554,
2.446802442366839
] | [
4.09585947,
0,
2.507990594846437e-16,
-2.0479297372597696,
5.286800857726874,
-0.43882139810280846,
0,
0,
7.80728383
] | [
59,
59,
48,
48,
48,
46,
46
] | [
1,
1,
1
] | alex<agm003310119> | Pr2Cd3Pd2 | C2/m | Cd-Pd-Pr | 7 | # generated using pymatgen
data_Pr2Cd3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09585947
_cell_length_b 5.68654937
_cell_length_c 7.80728383
_cell_angle_alpha 94.42581843
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.10853329
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Cd3Pd2
_chemical_formula_sum 'Pr2 Cd3 Pd2'
_cell_volume 169.05887231
_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
Pr Pr0 1 0.62505317 0.25010634 0.34363671 1
Pr Pr1 1 0.37494683 0.74989366 0.65636329 1
Cd Cd2 1 0.31647227 0.63294454 0.12843602 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
Cd Cd4 1 0.68352773 0.36705546 0.87156398 1
Pd Pd5 1 0.09046255 0.18092510 0.64056257 1
Pd Pd6 1 0.90953745 0.81907490 0.35943743 1
| 0.062151 | null | null | 0.00008 | 3,623.98453 | 60.557961 |
[
2.143254165794793,
4.43017985342663,
2.1462427025000004,
2.176569842748161e-8,
0.6626499315650443,
6.4387281075,
-1.9611072727246818e-8,
3.622910718804197,
4.7011291570589195,
2.143254207171564,
1.4699190661874768,
3.8838416529410815,
-1.9611072727246818e-8,
3.622910718804197,
8.17632705794108,
2.143254207171564,
1.4699190661874768,
0.4086437520589193,
2.1432541649877295,
2.8249263221627827,
6.4387281075,
2.2572762157503255e-8,
2.2679034628288908,
2.1462427025
] | [
4.28650837,
0,
2.6247293774194193e-16,
-2.143254182439508,
5.0928297849916735,
3.383354349600475e-16,
0,
0,
8.58497081
] | [
59,
59,
48,
48,
48,
48,
46,
46
] | [
1,
1,
1
] | alex<agm002179656> | PrCd2Pd | Cmcm | Cd-Pd-Pr | 8 | # generated using pymatgen
data_PrCd2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28650837
_cell_length_b 5.52543697
_cell_length_c 8.58497081
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.82318750
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCd2Pd
_chemical_formula_sum 'Pr2 Cd4 Pd2'
_cell_volume 187.41384016
_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
Pr Pr0 1 0.93494285 0.86988571 0.25000000 1
Pr Pr1 1 0.06505715 0.13011429 0.75000000 1
Cd Cd2 1 0.35568739 0.71137479 0.54759990 1
Cd Cd3 1 0.64431261 0.28862521 0.45240010 1
Cd Cd4 1 0.35568739 0.71137479 0.95240010 1
Cd Cd5 1 0.64431261 0.28862521 0.04759990 1
Pd Pd6 1 0.77734348 0.55468697 0.75000000 1
Pd Pd7 1 0.22265652 0.44531303 0.25000000 1
| 0 | null | null | 0.000158 | 3,347.333446 | 69.867851 |
[
2.197517315,
2.197517315,
2.2672377300000006,
-1.3455912729428179e-16,
2.197517315,
1.3455912729428179e-16,
2.197517315,
0,
1.3455912729428179e-16,
0,
0,
2.26723773
] | [
4.39503463,
0,
2.6911825458856357e-16,
-2.6911825458856357e-16,
4.39503463,
2.6911825458856357e-16,
0,
0,
4.53447546
] | [
12,
40,
40,
50
] | [
1,
1,
1
] | alex<agm001215026> | MgZr2Sn | P4/mmm | Mg-Sn-Zr | 4 | # generated using pymatgen
data_MgZr2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39503463
_cell_length_b 4.39503463
_cell_length_c 4.53447546
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZr2Sn
_chemical_formula_sum 'Mg1 Zr2 Sn1'
_cell_volume 87.58942165
_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
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.50000000 0.00000000 1
Zr Zr2 1 0.50000000 0.00000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1
| 0.097164 | null | null | -0 | 2,078.4338 | 88.475975 |
[
0,
0,
0,
1.5737145458370772,
1.1127842270133042,
2.725753549999999,
3.9305562991647154,
2.7793230463583973,
4.095090933321745,
3.1474290601998653,
0.5643047215426223,
5.451507099999999,
3.9305562991647154,
2.779323046358397,
6.807923266678255,
1.5811745822701642,
2.7793230463583973,
5.451507099999999
] | [
4.721143637511234,
0,
2.7257535500000003,
1.573714545837077,
4.451136908053223,
2.7257535500000003,
0,
0,
5.451507099999999
] | [
59,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002307109> | PrCdPd4 | F-43m | Cd-Pd-Pr | 6 | # generated using pymatgen
data_PrCdPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45150710
_cell_length_b 5.45150710
_cell_length_c 5.45150710
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCdPd4
_chemical_formula_sum 'Pr1 Cd1 Pd4'
_cell_volume 114.56046017
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.87322234 0.37559255 0.37559255 1
Pd Pd3 1 0.37559255 0.37559255 0.87322234 1
Pd Pd4 1 0.37559255 0.87322234 0.37559255 1
Pd Pd5 1 0.37559255 0.37559255 0.37559255 1
| 0.004675 | null | null | -0.000014 | 5,873.926281 | 121.0196 |
[
0,
0,
0,
6.399151375139063,
3.9183023584934813,
6.68497772594742,
1.0805615087935734,
0.6616450307539601,
5.721850936748871,
4.98429180310239,
3.051961296522917,
2.07276180699504,
2.4954210808302464,
1.5279860927245246,
10.334066855701252,
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4.463071791979423,
4.264166762102325,
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3.0814819415130454,
1.886840496693712,
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7.943756870716871,
4.398230942419591,
2.69310689255373,
8.727503054183247,
3.21554612183031,
0.37599778823977303,
7.94375687071687
] | [
5.142043826279783,
0,
1.5491356363481459,
2.337669057652853,
4.579947389247442,
1.5491356363481459,
0,
0,
9.30855739
] | [
59,
48,
48,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003537889> | PrCd2Pd9 | R-3m | Cd-Pd-Pr | 12 | # generated using pymatgen
data_PrCd2Pd9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37032922
_cell_length_b 5.37032922
_cell_length_c 9.30855739
_cell_angle_alpha 73.23410243
_cell_angle_beta 73.23410243
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCd2Pd9
_chemical_formula_sum 'Pr1 Cd2 Pd9'
_cell_volume 219.21922809
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.14446564 0.14446564 0.56660307 1
Cd Cd2 1 0.85553436 0.85553436 0.43339693 1
Pd Pd3 1 0.33362525 0.33362525 0.99912424 1
Pd Pd4 1 0.66637475 0.66637475 0.00087576 1
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1
Pd Pd6 1 0.58802136 0.08209653 0.74186075 1
Pd Pd7 1 0.08209653 0.58802136 0.74186075 1
Pd Pd8 1 0.58802136 0.58802136 0.74186075 1
Pd Pd9 1 0.41197864 0.91790347 0.25813925 1
Pd Pd10 1 0.41197864 0.41197864 0.25813925 1
Pd Pd11 1 0.91790347 0.41197864 0.25813925 1
| 0.085281 | null | null | -0 | 6,340.20486 | 111.833969 |
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59,
59,
48,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003469652> | Pr2CdPd5 | I4mm | Cd-Pd-Pr | 8 | # generated using pymatgen
data_Pr2CdPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97797333
_cell_length_b 5.97797333
_cell_length_c 5.97797333
_cell_angle_alpha 99.50703772
_cell_angle_beta 114.67153223
_cell_angle_gamma 114.67153223
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CdPd5
_chemical_formula_sum 'Pr2 Cd1 Pd5'
_cell_volume 160.81816382
_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
Pr Pr0 1 0.50000000 0.26229022 0.76229022 1
Pr Pr1 1 0.50000000 0.76229022 0.26229022 1
Cd Cd2 1 0.00000000 0.86620517 0.86620517 1
Pd Pd3 1 0.56406207 0.30336804 0.30336804 1
Pd Pd4 1 0.00000000 0.30336804 0.73930597 1
Pd Pd5 1 0.00000000 0.73930597 0.30336804 1
Pd Pd6 1 0.43593793 0.73930597 0.73930597 1
Pd Pd7 1 0.00000000 0.24593135 0.24593135 1
| 0.093095 | null | null | 0.000024 | 5,696.223599 | 91.154091 |
[
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59,
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48,
48,
48,
48,
48,
48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003671904> | Pr(Cd2Pd)4 | I4/mmm | Cd-Pd-Pr | 13 | # generated using pymatgen
data_Pr(Cd2Pd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74281591
_cell_length_b 7.41541317
_cell_length_c 7.41541317
_cell_angle_alpha 81.37651882
_cell_angle_beta 67.21827233
_cell_angle_gamma 67.21827233
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(Cd2Pd)4
_chemical_formula_sum 'Pr1 Cd8 Pd4'
_cell_volume 268.43856266
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 1.00000000 0.34078250 0.65921750 1
Cd Cd2 1 1.00000000 0.65921750 0.34078250 1
Cd Cd3 1 0.34078250 0.65921750 0.65921750 1
Cd Cd4 1 0.65921750 0.34078250 0.34078250 1
Cd Cd5 1 0.50000000 0.78163960 0.21836040 1
Cd Cd6 1 0.50000000 0.21836040 0.78163960 1
Cd Cd7 1 0.28163960 0.21836040 0.21836040 1
Cd Cd8 1 0.71836040 0.78163960 0.78163960 1
Pd Pd9 1 0.50000000 0.00000000 0.50000000 1
Pd Pd10 1 1.00000000 0.00000000 0.50000000 1
Pd Pd11 1 0.50000000 0.50000000 0.00000000 1
Pd Pd12 1 1.00000000 0.50000000 0.00000000 1
| 0.016924 | null | null | 0.000117 | 3,418.658407 | 63.556602 |
[
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59,
48,
48,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003528402> | Pr(CdPd4)2 | C2/m | Cd-Pd-Pr | 11 | # generated using pymatgen
data_Pr(CdPd4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21030270
_cell_length_b 6.49141547
_cell_length_c 7.64849128
_cell_angle_alpha 104.83496366
_cell_angle_beta 105.97616602
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(CdPd4)2
_chemical_formula_sum 'Pr1 Cd2 Pd8'
_cell_volume 193.70762678
_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
Pr Pr0 1 0.50000000 0.00000000 0.00000000 1
Cd Cd1 1 0.22489106 0.64820368 0.44978213 1
Cd Cd2 1 0.77510894 0.35179632 0.55021787 1
Pd Pd3 1 0.59266625 0.46810416 0.18533249 1
Pd Pd4 1 0.31637002 0.08701183 0.63274004 1
Pd Pd5 1 0.14134850 0.19187280 0.28269699 1
Pd Pd6 1 0.04308030 0.71663684 0.08616061 1
Pd Pd7 1 0.85865150 0.80812720 0.71730301 1
Pd Pd8 1 0.68362998 0.91298817 0.36725996 1
Pd Pd9 1 0.40733375 0.53189584 0.81466751 1
Pd Pd10 1 0.95691970 0.28336316 0.91383939 1
| 0.037287 | null | null | -0.00047 | 6,195.075535 | 125.972229 |
[
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3.830503131991399,
4.859392960395859,
3.638056792873205,
4.96344651261678,
1.5704076577347117,
7.601232535528686,
0.9198594846854986,
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3.217781902410682,
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0,
-0.7374491059069642
] | [
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] | [
59,
59,
59,
59,
59,
59,
59,
59,
48,
48,
46
] | [
1,
1,
1
] | alex<agm003528401> | Pr8Cd2Pd | C2/m | Cd-Pd-Pr | 11 | # generated using pymatgen
data_Pr8Cd2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36604915
_cell_length_b 7.08314421
_cell_length_c 9.76151549
_cell_angle_alpha 101.65380134
_cell_angle_beta 105.95351514
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr8Cd2Pd
_chemical_formula_sum 'Pr8 Cd2 Pd1'
_cell_volume 348.76926675
_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
Pr Pr0 1 0.59128573 0.44683591 0.18257145 1
Pr Pr1 1 0.34721922 0.04008204 0.69443843 1
Pr Pr2 1 0.20193599 0.29828910 0.40387198 1
Pr Pr3 1 0.01999790 0.77322843 0.03999581 1
Pr Pr4 1 0.79806401 0.70171090 0.59612802 1
Pr Pr5 1 0.65278078 0.95991796 0.30556157 1
Pr Pr6 1 0.40871427 0.55316409 0.81742855 1
Pr Pr7 1 0.98000210 0.22677157 0.96000419 1
Cd Cd8 1 0.19045601 0.73637249 0.38091202 1
Cd Cd9 1 0.80954399 0.26362751 0.61908798 1
Pd Pd10 1 0.50000000 0.00000000 0.00000000 1
| 0.064118 | null | null | 0.00052 | 3,180.067291 | 42.844707 |
[
0,
0,
0,
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2.982716390701074,
1.752276416202852,
2.1459192756297574,
2.436354333118014,
-0.3143152698718561,
1.3569475608486965,
1.5406008544834182,
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] | [
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0,
6.353592620633734
] | [
59,
13,
13,
31,
31
] | [
1,
1,
1
] | mp-570255 | Pr(AlGa)2 | I4/mmm | Al-Ga-Pr | 5 | # generated using pymatgen
data_Pr(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25460200
_cell_length_b 4.25460200
_cell_length_c 6.35359262
_cell_angle_alpha 109.56150761
_cell_angle_beta 109.56150761
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AlGa)2
_chemical_formula_sum 'Pr1 Al2 Ga2'
_cell_volume 101.30017035
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.25000000 0.75000000 0.50000000 1
Al Al2 1 0.75000000 0.25000000 0.50000000 1
Ga Ga3 1 0.61261800 0.61261800 0.22523600 1
Ga Ga4 1 0.38738200 0.38738200 0.77476400 1
| 0 | 0 | null | 0.000048 | 2,260.50368 | 68.366379 |
[
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59,
59,
13,
13,
13,
13,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002328107> | Pr(AlGa)2 | P4/nmm | Al-Ga-Pr | 10 | # generated using pymatgen
data_Pr(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32177402
_cell_length_b 4.32177402
_cell_length_c 11.04134393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AlGa)2
_chemical_formula_sum 'Pr2 Al4 Ga4'
_cell_volume 206.22724817
_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
Pr Pr0 1 0.00000000 0.50000000 0.74548401 1
Pr Pr1 1 0.50000000 0.00000000 0.25451599 1
Al Al2 1 0.50000000 0.00000000 0.63452423 1
Al Al3 1 0.50000000 0.50000000 0.00000000 1
Al Al4 1 0.00000000 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.50000000 0.36547577 1
Ga Ga6 1 0.00000000 0.50000000 0.13788894 1
Ga Ga7 1 0.00000000 0.00000000 0.50000000 1
Ga Ga8 1 0.50000000 0.00000000 0.86211106 1
Ga Ga9 1 0.50000000 0.50000000 0.50000000 1
| 0.054949 | null | null | 0.000459 | 2,260.50368 | 68.593185 |
[
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] | [
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] | [
59,
59,
59,
59,
59,
59,
59,
59,
13,
31,
31
] | [
1,
1,
1
] | alex<agm003531064> | Pr8AlGa2 | C2/m | Al-Ga-Pr | 11 | # generated using pymatgen
data_Pr8AlGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10275201
_cell_length_b 7.64494858
_cell_length_c 9.51125961
_cell_angle_alpha 109.72355687
_cell_angle_beta 105.56003692
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr8AlGa2
_chemical_formula_sum 'Pr8 Al1 Ga2'
_cell_volume 334.78727260
_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
Pr Pr0 1 0.59347800 0.46178539 0.18695599 1
Pr Pr1 1 0.33417841 0.04894156 0.66835681 1
Pr Pr2 1 0.19757921 0.29680080 0.39515842 1
Pr Pr3 1 0.01949476 0.76468661 0.03898951 1
Pr Pr4 1 0.80242079 0.70319920 0.60484158 1
Pr Pr5 1 0.66582159 0.95105844 0.33164319 1
Pr Pr6 1 0.40652200 0.53821461 0.81304401 1
Pr Pr7 1 0.98050524 0.23531339 0.96101049 1
Al Al8 1 0.50000000 0.00000000 0.00000000 1
Ga Ga9 1 0.18281295 0.69483530 0.36562590 1
Ga Ga10 1 0.81718705 0.30516470 0.63437410 1
| 0.052957 | null | null | 0.000387 | 2,926.854463 | 48.08382 |
[
0,
0,
2.228612095,
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2.181367435,
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0,
1.3357023235185109e-16,
2.181367435,
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] | [
4.36273487,
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4.45722419
] | [
59,
13,
13,
31
] | [
1,
1,
1
] | alex<agm001196228> | PrAl2Ga | P4/mmm | Al-Ga-Pr | 4 | # generated using pymatgen
data_PrAl2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36273487
_cell_length_b 4.36273487
_cell_length_c 4.45722419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAl2Ga
_chemical_formula_sum 'Pr1 Al2 Ga1'
_cell_volume 84.83637845
_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
Pr Pr0 1 0.00000000 0.00000000 0.50000000 1
Al Al1 1 0.00000000 0.50000000 0.00000000 1
Al Al2 1 0.50000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
| 0.099509 | null | null | 0 | 2,355.499878 | 68.110725 |
[
-1.33483938839796e-16,
2.179958155,
1.33483938839796e-16,
2.179958155,
0,
1.33483938839796e-16,
0,
0,
2.265436665,
2.179958155,
2.179958155,
2.2654366650000006
] | [
4.35991631,
0,
2.66967877679592e-16,
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4.35991631,
2.66967877679592e-16,
0,
0,
4.53087333
] | [
12,
12,
40,
50
] | [
1,
1,
1
] | alex<agm001213573> | Mg2ZrSn | P4/mmm | Mg-Sn-Zr | 4 | # generated using pymatgen
data_Mg2ZrSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35991631
_cell_length_b 4.35991631
_cell_length_c 4.53087333
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZrSn
_chemical_formula_sum 'Mg2 Zr1 Sn1'
_cell_volume 86.12678317
_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
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1
Mg Mg1 1 0.50000000 0.00000000 0.00000000 1
Zr Zr2 1 0.00000000 0.00000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
| 0.067925 | null | null | 0.000086 | 1,746.021567 | 65.329239 |
[
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3.5164253639657055,
1.3124361618114895,
4.461217815171938,
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5.506631406998479,
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59,
59,
59,
59,
13,
13,
13,
13,
31,
31
] | [
1,
1,
1
] | alex<agm003401253> | Pr2Al2Ga | C2/m | Al-Ga-Pr | 10 | # generated using pymatgen
data_Pr2Al2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38217237
_cell_length_b 6.15115731
_cell_length_c 10.33665195
_cell_angle_alpha 83.34901392
_cell_angle_beta 77.76202780
_cell_angle_gamma 69.13255431
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al2Ga
_chemical_formula_sum 'Pr4 Al4 Ga2'
_cell_volume 254.18838059
_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
Pr Pr0 1 0.29031380 0.77143543 0.64793696 1
Pr Pr1 1 0.10823471 0.68595081 0.09757977 1
Pr Pr2 1 0.70968620 0.22856457 0.35206304 1
Pr Pr3 1 0.89176529 0.31404919 0.90242023 1
Al Al4 1 0.96292559 0.66242441 0.41172441 1
Al Al5 1 0.38387954 0.11720499 0.11503593 1
Al Al6 1 0.03707441 0.33757559 0.58827559 1
Al Al7 1 0.61612046 0.88279501 0.88496407 1
Ga Ga8 1 0.43486224 0.81645357 0.31382195 1
Ga Ga9 1 0.56513776 0.18354643 0.68617805 1
| 0.046753 | null | null | -0.000001 | 2,614.206182 | 69.834015 |
[
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4.711329608728699,
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3.3807827430378703,
0.695112413728698,
0.6169519853092755,
2.1352309883917964,
7.337321976271302,
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7.757037477153873,
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0.27539691284612794,
2.6551950147844963,
3.75723413216675,
3.740820282153872,
1.6172766857810428,
1.7587795992629163,
4.291614107846128,
4.67351443621205
] | [
5.516013731429667,
0,
-2.0758366580069074,
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8.03243439,
4.918447532537312e-16,
0,
0,
8.36662778
] | [
59,
59,
59,
59,
13,
13,
13,
13,
13,
13,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003335448> | Pr2Al3Ga4 | Cmce | Al-Ga-Pr | 18 | # generated using pymatgen
data_Pr2Al3Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89368351
_cell_length_b 8.03243439
_cell_length_c 8.36662778
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.62278086
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al3Ga4
_chemical_formula_sum 'Pr4 Al6 Ga8'
_cell_volume 370.70033082
_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
Pr Pr0 1 0.88709675 0.58653820 0.77419349 1
Pr Pr1 1 0.11290325 0.41346180 0.22580651 1
Pr Pr2 1 0.61290325 0.08653820 0.22580651 1
Pr Pr3 1 0.38709675 0.91346180 0.77419349 1
Al Al4 1 0.00000000 0.00000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Al Al6 1 0.46926797 0.75000000 0.43853595 1
Al Al7 1 0.03073203 0.25000000 0.56146405 1
Al Al8 1 0.53073203 0.25000000 0.56146405 1
Al Al9 1 0.96926797 0.75000000 0.43853595 1
Ga Ga10 1 0.30328644 0.75000000 0.10657288 1
Ga Ga11 1 0.19671356 0.25000000 0.89342712 1
Ga Ga12 1 0.69671356 0.25000000 0.89342712 1
Ga Ga13 1 0.80328644 0.75000000 0.10657288 1
Ga Ga14 1 0.81884975 0.96571439 0.63769951 1
Ga Ga15 1 0.18115025 0.03428561 0.36230049 1
Ga Ga16 1 0.68115025 0.46571439 0.36230049 1
Ga Ga17 1 0.31884975 0.53428561 0.63769951 1
| 0.036147 | null | null | -0.000001 | 2,313.508008 | 70.597931 |
[
0,
0,
0,
3.9863565499999996,
3.632056337257036,
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1.4040201301376576,
6.038496547356822,
-0.45871163017011896,
6.568692969862342,
3.312669719853297,
0.9186235388165264,
5.390376680137658,
6.944726057110333,
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2.582336419862342,
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1.524462666921407,
3.017000656928546,
3.9863565499999996,
5.156519004178443,
1.181756070379893,
-3.5145220050122193e-16,
5.739650007592665,
2.335806599974148,
3.98635655,
2.107593670335629,
4.171051186522802
] | [
7.9727131,
0,
4.881878789217586e-16,
-4.4479861677446885e-16,
7.264112674514072,
-3.6704891730973066,
0,
0,
9.02329643
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
13,
13,
13,
13,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003316130> | Pr5(AlGa)2 | Cmce | Al-Ga-Pr | 18 | # generated using pymatgen
data_Pr5(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97271310
_cell_length_b 8.13878515
_cell_length_c 9.02329643
_cell_angle_alpha 116.80704917
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5(AlGa)2
_chemical_formula_sum 'Pr10 Al4 Ga4'
_cell_volume 522.58138201
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.50000000 0.50000000 0.00000000 1
Pr Pr2 1 0.17610318 0.83127793 0.28731019 1
Pr Pr3 1 0.82389682 0.45603226 0.28731019 1
Pr Pr4 1 0.67610318 0.95603226 0.28731019 1
Pr Pr5 1 0.32389682 0.33127793 0.28731019 1
Pr Pr6 1 0.82389682 0.16872207 0.71268981 1
Pr Pr7 1 0.17610318 0.54396774 0.71268981 1
Pr Pr8 1 0.32389682 0.04396774 0.71268981 1
Pr Pr9 1 0.67610318 0.66872207 0.71268981 1
Al Al10 1 0.38748622 0.88458817 0.00000000 1
Al Al11 1 0.61251378 0.11541183 0.00000000 1
Al Al12 1 0.88748622 0.61541183 0.00000000 1
Al Al13 1 0.11251378 0.38458817 0.00000000 1
Ga Ga14 1 1.00000000 0.20986220 0.41972439 1
Ga Ga15 1 0.50000000 0.70986220 0.41972439 1
Ga Ga16 1 0.00000000 0.79013780 0.58027561 1
Ga Ga17 1 0.50000000 0.29013780 0.58027561 1
| 0.079767 | null | null | -0.000009 | 2,787.445295 | 51.97805 |
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