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JARVIS-DFT
JVASP-156026
Pa(FeSi)2
data_[Pa2Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9946] _cell_length_b [3.9946] _cell_length_c [9.3404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pa(FeSi)2] _chemical_formula_sum '[Pa2 Fe4 Si4]' _cell_volume [149.0411] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3672 1 ]
[0.413,0.269,0.407,0.505,0.663,0.579,0.871,0.602,0.765,0.352,0.678,0.428,0.815,0.735,0.211,0.881,0.867,0.989,0.795,0.552,1.0,0.888,0.674,0.396,0.333,0.244,0.223,0.196,0.183,0.18,0.17,0.164,0.163,0.127,0.105,0.079,0.078,0.058,0.048,0.045]
JARVIS-DFT
JVASP-156054
Zr(NiGe)2
data_[Zr2Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8592] _cell_length_b [3.8592] _cell_length_c [10.0654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr(NiGe)2] _chemical_formula_sum '[Zr2 Ni4 Ge4]' _cell_volume [149.9105] _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 [ Zr Zr0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3792 1 ]
[0.417,0.394,0.523,0.569,0.67,0.547,0.801,0.765,0.901,0.365,0.725,0.991,0.84,0.887,0.871,0.396,0.196,0.943,0.672,0.275,1.0,0.795,0.67,0.339,0.328,0.292,0.236,0.205,0.189,0.172,0.133,0.099,0.076,0.071,0.03,0.029,0.027,0.023,0.021,0.013]
JARVIS-DFT
JVASP-155999
TaTi2V
data_[Ta4Ti8V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3777] _cell_length_b [6.3777] _cell_length_c [6.3777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTi2V] _chemical_formula_sum '[Ta4 Ti8 V4]' _cell_volume [259.4118] _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 [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.2500 0.2500 0.7500 1 V V3 4 0.2500 0.2500 0.2500 1 ]
[0.444,0.269,0.807,0.525,0.311,0.643,0.959,0.707,0.727,0.865,0.865,0.55,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.398,0.322,0.214,0.201,0.163,0.103,0.092,0.081,0.071,0.071,0.06,-100,-100,-100,-100,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156086
Hf(VGe)2
data_[Hf2V4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7394] _cell_length_b [3.7394] _cell_length_c [11.4563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf(VGe)2] _chemical_formula_sum '[Hf2 V4 Ge4]' _cell_volume [160.1950] _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 [ Hf Hf0 2 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3944 1 ]
[0.416,0.373,0.516,0.541,0.773,0.377,0.671,0.172,0.927,0.793,0.949,0.995,0.278,0.347,0.688,0.664,0.916,0.724,0.902,0.904,1.0,0.778,0.585,0.434,0.348,0.343,0.287,0.249,0.188,0.134,0.119,0.093,0.09,0.086,0.083,0.077,0.075,0.063,0.062,0.061]
JARVIS-DFT
JVASP-156109
FeOs
data_[Fe2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.1424] _cell_length_b [2.6510] _cell_length_c [4.5217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [FeOs] _chemical_formula_sum '[Fe2 Os2]' _cell_volume [49.6557] _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 2 0.2500 0.0000 0.3405 1 Os Os1 2 0.2500 0.5000 0.8220 1 ]
[0.503,0.325,0.508,0.486,0.438,0.376,0.981,0.905,0.801,0.443,0.986,0.67,0.218,0.97,0.626,0.645,0.674,0.79,1.0,0.908,1.0,0.475,0.411,0.353,0.202,0.192,0.183,0.179,0.151,0.149,0.124,0.114,0.107,0.097,0.096,0.096,0.087,0.082,0.079,0.074]
JARVIS-DFT
JVASP-156135
Pr(CdCu)2
data_[Pr2Cd4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1683] _cell_length_b [4.1683] _cell_length_c [11.9277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr(CdCu)2] _chemical_formula_sum '[Pr2 Cd4 Cu4]' _cell_volume [207.2423] _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 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.3998 1 ]
[0.377,0.482,0.345,0.486,0.818,0.704,0.333,0.701,0.48,0.596,0.604,0.62,0.982,0.877,0.99,0.793,0.692,0.65,0.84,0.888,1.0,0.377,0.252,0.224,0.198,0.142,0.135,0.118,0.117,0.104,0.102,0.093,0.093,0.082,0.053,0.044,0.041,0.04,0.037,0.036]
JARVIS-DFT
JVASP-156409
AlPdPt
data_[Al4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8239] _cell_length_b [5.8239] _cell_length_c [5.8239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlPdPt] _chemical_formula_sum '[Al4 Pd4 Pt4]' _cell_volume [197.5314] _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 [ Al Al0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.2500 0.2500 0.7500 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]
[0.489,0.341,0.898,0.807,0.607,0.295,0.71,0.579,0.783,0.966,0.966,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.929,0.34,0.318,0.248,0.179,0.164,0.092,0.039,0.032,0.032,-100,-100,-100,-100,-100,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156110
AcH
data_[Ac2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.1330] _cell_length_b [4.1330] _cell_length_c [6.6319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [AcH] _chemical_formula_sum '[Ac2 H2]' _cell_volume [98.1079] _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 [ Ac Ac0 2 0.3333 0.6667 0.9953 1 H H1 2 0.3333 0.6667 0.3797 1 ]
[0.315,0.579,0.299,0.538,0.276,0.487,0.589,0.411,0.79,0.932,0.813,0.748,0.964,0.851,0.651,0.844,0.685,0.894,0.616,0.567,1.0,0.259,0.257,0.242,0.236,0.215,0.184,0.17,0.156,0.104,0.096,0.092,0.064,0.064,0.046,0.044,0.039,0.038,0.036,0.035]
JARVIS-DFT
JVASP-156414
HgBiPb
data_[Hg4Bi4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3222] _cell_length_b [7.3222] _cell_length_c [7.3222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HgBiPb] _chemical_formula_sum '[Hg4 Bi4 Pb4]' _cell_volume [392.5739] _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 [ Hg Hg0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
[0.385,0.69,0.233,0.553,0.928,0.27,0.454,0.812,0.624,0.607,0.475,0.737,0.737,0.856,0.871,0.871,0.984,0.97,-100,-100,1.0,0.383,0.245,0.183,0.176,0.144,0.138,0.121,0.062,0.06,0.045,0.045,0.045,0.045,0.031,0.031,0.019,0.017,-100,-100]
JARVIS-DFT
JVASP-156290
Mg2SnSb2
data_[Mg2Sn1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.7245] _cell_length_b [4.7245] _cell_length_c [7.4704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg2SnSb2] _chemical_formula_sum '[Mg2 Sn1 Sb2]' _cell_volume [144.4058] _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 2 0.3333 0.6667 0.6347 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.3333 0.6667 0.2419 1 ]
[0.276,0.361,0.423,0.472,0.511,0.565,0.726,0.132,0.68,0.706,0.798,0.649,0.765,0.74,0.965,0.905,0.987,0.265,0.505,0.445,1.0,0.669,0.58,0.336,0.191,0.189,0.179,0.171,0.163,0.145,0.14,0.13,0.101,0.083,0.065,0.064,0.063,0.062,0.062,0.059]
JARVIS-DFT
JVASP-156015
Ac(GePt)2
data_[Ac2Ge4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5402] _cell_length_b [4.5402] _cell_length_c [10.2369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac(GePt)2] _chemical_formula_sum '[Ac2 Ge4 Pt4]' _cell_volume [211.0120] _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 [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.5000 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.3643 1 ]
[0.365,0.441,0.583,0.309,0.366,0.638,0.542,0.905,0.684,0.718,0.753,0.504,0.99,0.972,0.722,0.753,0.951,0.844,0.899,0.873,1.0,0.586,0.547,0.534,0.35,0.202,0.173,0.157,0.156,0.151,0.128,0.126,0.118,0.111,0.104,0.088,0.067,0.054,0.045,0.044]
JARVIS-DFT
JVASP-156000
BaPdSe2
data_[Ba4Pd4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1242] _cell_length_b [11.1496] _cell_length_c [5.7798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaPdSe2] _chemical_formula_sum '[Ba4 Pd4 Se8]' _cell_volume [459.0977] _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 [ Ba Ba0 4 0.0000 0.1484 0.2500 1 Pd Pd1 4 0.0000 0.5000 0.0000 1 Se Se2 8 0.2413 0.3985 0.2500 1 ]
[0.374,0.301,0.237,0.383,0.502,0.177,0.483,0.631,0.786,0.56,0.62,0.504,0.57,0.397,0.344,0.505,0.762,0.647,0.717,0.792,1.0,0.606,0.506,0.394,0.345,0.287,0.234,0.218,0.176,0.175,0.165,0.162,0.151,0.143,0.135,0.096,0.091,0.089,0.077,0.076]
JARVIS-DFT
JVASP-156092
Pr(HgAu)2
data_[Pr2Hg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2117] _cell_length_b [4.2117] _cell_length_c [13.5351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr(HgAu)2] _chemical_formula_sum '[Pr2 Hg4 Au4]' _cell_volume [240.0873] _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 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 Au Au2 4 0.0000 0.0000 0.4006 1 ]
[0.365,0.477,0.448,0.44,0.665,0.803,0.322,0.246,0.861,0.693,0.668,0.855,0.444,0.795,0.585,0.145,0.852,0.969,0.849,0.602,1.0,0.478,0.431,0.394,0.237,0.211,0.209,0.186,0.175,0.16,0.141,0.137,0.114,0.104,0.08,0.079,0.071,0.065,0.059,0.059]
JARVIS-DFT
JVASP-156001
Tm(AlAu)2
data_[Tm2Al4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0421] _cell_length_b [4.0421] _cell_length_c [11.9514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tm(AlAu)2] _chemical_formula_sum '[Tm2 Al4 Au4]' _cell_volume [195.2730] _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 [ Tm Tm0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.5000 0.2500 1 Au Au2 4 0.0000 0.0000 0.3854 1 ]
[0.35,0.348,0.489,0.498,0.718,0.621,0.387,0.165,0.258,0.487,0.725,0.887,0.824,0.791,0.912,0.826,0.986,0.846,0.69,0.911,1.0,0.878,0.737,0.486,0.475,0.404,0.383,0.255,0.232,0.198,0.16,0.155,0.154,0.139,0.125,0.088,0.082,0.08,0.078,0.067]
JARVIS-DFT
JVASP-156087
Y(ZnSi)2
data_[Y2Zn4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0313] _cell_length_b [4.0313] _cell_length_c [10.9664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y(ZnSi)2] _chemical_formula_sum '[Y2 Zn4 Si4]' _cell_volume [178.2215] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3916 1 ]
[0.394,0.5,0.368,0.853,0.363,0.524,0.668,0.63,0.633,0.728,0.747,0.261,0.952,0.51,0.835,0.76,0.18,0.94,0.93,0.571,1.0,0.352,0.274,0.192,0.171,0.152,0.136,0.135,0.11,0.109,0.103,0.098,0.089,0.085,0.055,0.042,0.041,0.028,0.027,0.024]
JARVIS-DFT
JVASP-156360
ThBiPd
data_[Th4Bi4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9095] _cell_length_b [6.9095] _cell_length_c [6.9095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThBiPd] _chemical_formula_sum '[Th4 Bi4 Pd4]' _cell_volume [329.8638] _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 [ Th Th0 4 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
[0.409,0.287,0.736,0.665,0.589,0.997,0.505,0.87,0.248,0.934,0.934,0.483,0.647,0.787,0.787,0.918,-100,-100,-100,-100,1.0,0.436,0.368,0.184,0.178,0.175,0.135,0.117,0.102,0.095,0.095,0.051,0.021,0.015,0.015,0.015,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156027
Ac(CdRh)2
data_[Ac2Cd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2936] _cell_length_b [4.2936] _cell_length_c [12.1780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac(CdRh)2] _chemical_formula_sum '[Ac2 Cd4 Rh4]' _cell_volume [224.5047] _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 [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.3967 1 ]
[0.366,0.468,0.337,0.474,0.683,0.79,0.586,0.678,0.956,0.327,0.853,0.326,0.604,0.579,0.467,0.859,0.635,0.816,0.676,0.943,1.0,0.433,0.429,0.354,0.241,0.212,0.185,0.142,0.109,0.106,0.1,0.095,0.082,0.077,0.069,0.062,0.054,0.052,0.049,0.049]
JARVIS-DFT
JVASP-156291
Tb(MgSb)2
data_[Tb1Mg2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6640] _cell_length_b [4.6640] _cell_length_c [7.2299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tb(MgSb)2] _chemical_formula_sum '[Tb1 Mg2 Sb2]' _cell_volume [136.2027] _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 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.3333 0.6667 0.3564 1 Sb Sb2 2 0.3333 0.6667 0.7596 1 ]
[0.281,0.37,0.429,0.486,0.136,0.576,0.739,0.519,0.69,0.726,0.816,0.664,0.776,0.452,0.766,0.981,0.92,0.609,0.561,0.911,1.0,0.723,0.574,0.296,0.286,0.204,0.192,0.19,0.16,0.144,0.126,0.116,0.098,0.097,0.073,0.063,0.062,0.053,0.052,0.045]
JARVIS-DFT
JVASP-156394
NiBIr
data_[Ni4B4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.1089] _cell_length_b [5.1089] _cell_length_c [5.1089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NiBIr] _chemical_formula_sum '[Ni4 B4 Ir4]' _cell_volume [133.3495] _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 [ Ni Ni0 4 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.7500 1 ]
[0.39,0.561,0.337,0.943,0.7,0.667,0.825,0.914,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.8,0.49,0.322,0.245,0.232,0.125,0.101,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156016
Ho(SiTc)2
data_[Ho2Si4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1106] _cell_length_b [4.1106] _cell_length_c [10.1617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ho(SiTc)2] _chemical_formula_sum '[Ho2 Si4 Tc4]' _cell_volume [171.7059] _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 [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3790 1 Tc Tc2 4 0.0000 0.5000 0.2500 1 ]
[0.395,0.49,0.381,0.259,0.839,0.393,0.641,0.706,0.633,0.556,0.712,0.765,0.561,0.837,0.83,0.83,0.528,0.95,0.946,0.762,1.0,0.359,0.328,0.308,0.218,0.179,0.173,0.17,0.152,0.121,0.116,0.093,0.083,0.077,0.037,0.034,0.028,0.027,0.022,0.019]
JARVIS-DFT
JVASP-156093
Ba(SnIr)2
data_[Ba2Sn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6816] _cell_length_b [4.6816] _cell_length_c [10.9091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(SnIr)2] _chemical_formula_sum '[Ba2 Sn4 Ir4]' _cell_volume [239.1030] _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 [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.5000 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.3839 1 ]
[0.351,0.427,0.346,0.477,0.51,0.559,0.682,0.229,0.617,0.299,0.726,0.807,0.908,0.971,0.916,0.868,0.489,0.831,0.723,0.765,1.0,0.964,0.735,0.583,0.44,0.387,0.373,0.361,0.337,0.308,0.257,0.257,0.208,0.146,0.113,0.108,0.107,0.105,0.09,0.081]
JARVIS-DFT
JVASP-156002
Tb(ZnAu)2
data_[Tb2Zn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9064] _cell_length_b [3.9064] _cell_length_c [12.8980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb(ZnAu)2] _chemical_formula_sum '[Tb2 Zn4 Au4]' _cell_volume [196.8206] _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 2 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 Au Au2 4 0.0000 0.0000 0.3922 1 ]
[0.466,0.344,0.393,0.517,0.36,0.716,0.479,0.264,0.632,0.917,0.754,0.852,0.877,0.923,0.153,0.932,0.635,0.858,0.588,0.747,1.0,0.861,0.809,0.614,0.575,0.57,0.376,0.329,0.312,0.203,0.197,0.178,0.153,0.145,0.122,0.111,0.106,0.104,0.082,0.067]
JARVIS-DFT
JVASP-156292
Tm(MgSb)2
data_[Tm1Mg2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6729] _cell_length_b [4.6729] _cell_length_c [7.0730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tm(MgSb)2] _chemical_formula_sum '[Tm1 Mg2 Sb2]' _cell_volume [133.7537] _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 [ Tm Tm0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.3333 0.6667 0.6470 1 Sb Sb2 2 0.3333 0.6667 0.2350 1 ]
[0.282,0.374,0.428,0.139,0.494,0.579,0.74,0.519,0.69,0.737,0.821,0.452,0.67,0.775,0.979,0.918,0.784,0.879,0.574,0.615,1.0,0.754,0.595,0.348,0.293,0.217,0.206,0.193,0.164,0.138,0.129,0.123,0.118,0.102,0.065,0.064,0.06,0.055,0.049,0.043]
JARVIS-DFT
JVASP-156410
CeHgPb
data_[Ce4Hg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1818] _cell_length_b [7.1818] _cell_length_c [7.1818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeHgPb] _chemical_formula_sum '[Ce4 Hg4 Pb4]' _cell_volume [370.4218] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
[0.393,0.705,0.238,0.463,0.565,0.95,0.831,0.275,0.62,0.876,0.753,0.753,0.638,0.485,0.994,0.891,0.891,-100,-100,-100,1.0,0.374,0.342,0.193,0.18,0.172,0.118,0.087,0.083,0.064,0.063,0.063,0.035,0.026,0.025,0.017,0.017,-100,-100,-100]
JARVIS-DFT
JVASP-156028
Pa(SiRu)2
data_[Pa2Si4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1736] _cell_length_b [4.1736] _cell_length_c [9.5936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pa(SiRu)2] _chemical_formula_sum '[Pa2 Si4 Ru4]' _cell_volume [167.1113] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3729 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
[0.397,0.258,0.393,0.482,0.829,0.635,0.652,0.739,0.417,0.553,0.583,0.7,0.782,0.841,0.826,0.936,0.96,0.889,0.983,0.757,1.0,0.532,0.397,0.375,0.236,0.203,0.184,0.169,0.166,0.152,0.127,0.124,0.107,0.087,0.048,0.035,0.032,0.031,0.031,0.03]
JARVIS-DFT
JVASP-156361
AcPdPb
data_[Ac4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1369] _cell_length_b [7.1369] _cell_length_c [7.1369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPdPb] _chemical_formula_sum '[Ac4 Pd4 Pb4]' _cell_volume [363.5234] _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 [ Ac Ac0 4 0.2500 0.2500 0.7500 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
[0.395,0.277,0.71,0.642,0.569,0.958,0.488,0.837,0.24,0.898,0.898,0.467,0.624,0.759,0.759,0.883,-100,-100,-100,-100,1.0,0.426,0.374,0.184,0.18,0.171,0.134,0.117,0.103,0.092,0.092,0.053,0.022,0.016,0.016,0.016,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156094
Y(AlZn)2
data_[Y2Al4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1725] _cell_length_b [4.1725] _cell_length_c [10.8679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y(AlZn)2] _chemical_formula_sum '[Y2 Al4 Zn4]' _cell_volume [189.2046] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.3849 1 Zn Zn2 4 0.0000 0.5000 0.2500 1 ]
[0.384,0.482,0.364,0.821,0.366,0.666,0.617,0.524,0.615,0.254,0.7,0.733,0.947,0.504,0.811,0.181,0.768,0.986,0.551,0.9,1.0,0.375,0.295,0.199,0.162,0.152,0.139,0.135,0.126,0.124,0.118,0.096,0.094,0.087,0.058,0.052,0.042,0.033,0.031,0.029]
JARVIS-DFT
JVASP-156088
Ba(CdPt)2
data_[Ba2Cd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4847] _cell_length_b [4.4847] _cell_length_c [12.1172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(CdPt)2] _chemical_formula_sum '[Ba2 Cd4 Pt4]' _cell_volume [243.7107] _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 [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.5000 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.3920 1 ]
[0.354,0.447,0.471,0.331,0.458,0.665,0.235,0.313,0.565,0.646,0.754,0.82,0.842,0.981,0.954,0.829,0.994,0.51,0.965,0.687,1.0,0.747,0.589,0.559,0.505,0.429,0.381,0.279,0.253,0.251,0.217,0.178,0.156,0.153,0.15,0.114,0.107,0.106,0.084,0.079]
JARVIS-DFT
JVASP-156017
Pa(SiPt)2
data_[Pa2Si4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2866] _cell_length_b [4.2866] _cell_length_c [9.7309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pa(SiPt)2] _chemical_formula_sum '[Pa2 Si4 Pt4]' _cell_volume [178.8072] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.5000 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.3636 1 ]
[0.385,0.327,0.619,0.468,0.387,0.573,0.971,0.679,0.77,0.764,0.803,0.725,0.957,0.533,0.203,0.813,0.804,0.934,0.874,0.981,1.0,0.767,0.529,0.433,0.171,0.163,0.156,0.147,0.141,0.14,0.123,0.107,0.065,0.052,0.046,0.044,0.042,0.042,0.03,0.028]
JARVIS-DFT
JVASP-156416
PrHgPb
data_[Pr4Hg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2277] _cell_length_b [7.2277] _cell_length_c [7.2277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrHgPb] _chemical_formula_sum '[Pr4 Hg4 Pb4]' _cell_volume [377.5715] _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 [ Pr Pr0 4 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.7500 1 ]
[0.39,0.7,0.237,0.46,0.561,0.943,0.825,0.274,0.616,0.869,0.748,0.748,0.633,0.482,0.986,0.884,0.884,-100,-100,-100,1.0,0.376,0.335,0.189,0.181,0.171,0.118,0.089,0.082,0.063,0.062,0.062,0.036,0.026,0.024,0.017,0.017,-100,-100,-100]
JARVIS-DFT
JVASP-156004
Ac(CoGe)2
data_[Ac2Co4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2802] _cell_length_b [4.2802] _cell_length_c [9.9486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac(CoGe)2] _chemical_formula_sum '[Ac2 Co4 Ge4]' _cell_volume [182.2576] _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 [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.0000 0.3758 1 Ge Ge2 4 0.0000 0.5000 0.2500 1 ]
[0.385,0.38,0.469,0.616,0.251,0.804,0.562,0.328,0.755,0.681,0.711,0.631,0.538,0.969,0.401,0.801,0.926,0.813,0.851,0.198,1.0,0.706,0.513,0.355,0.35,0.239,0.239,0.207,0.195,0.168,0.166,0.113,0.105,0.1,0.099,0.08,0.056,0.055,0.043,0.041]
JARVIS-DFT
JVASP-156295
Na(MgSb)2
data_[Na1Mg2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.7475] _cell_length_b [4.7475] _cell_length_c [7.3490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na(MgSb)2] _chemical_formula_sum '[Na1 Mg2 Sb2]' _cell_volume [143.4447] _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 [ Na Na0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.3333 0.6667 0.3551 1 Sb Sb2 2 0.3333 0.6667 0.7555 1 ]
[0.276,0.421,0.363,0.478,0.24,0.505,0.269,0.509,0.677,0.8,0.651,0.566,0.752,0.724,0.712,0.761,0.82,0.892,0.959,0.9,1.0,0.525,0.412,0.372,0.335,0.325,0.296,0.191,0.16,0.157,0.146,0.114,0.114,0.105,0.103,0.088,0.077,0.07,0.063,0.054]
JARVIS-DFT
JVASP-156395
BeFeB
data_[Be4Fe4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.6682] _cell_length_b [4.6682] _cell_length_c [4.6682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeFeB] _chemical_formula_sum '[Be4 Fe4 B4]' _cell_volume [101.7304] _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 [ Be Be0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 B B2 4 0.2500 0.2500 0.2500 1 ]
[0.369,0.429,0.619,0.738,0.775,0.919,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.562,0.558,0.341,0.116,0.083,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156030
La(TePd)2
data_[La2Te4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2501] _cell_length_b [4.2501] _cell_length_c [13.3199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La(TePd)2] _chemical_formula_sum '[La2 Te4 Pd4]' _cell_volume [240.6074] _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 2 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.3784 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
[0.363,0.323,0.473,0.444,0.449,0.582,0.664,0.801,0.568,0.686,0.796,0.971,0.613,0.33,0.849,0.936,0.873,0.946,0.148,0.774,1.0,0.925,0.655,0.471,0.447,0.356,0.286,0.265,0.218,0.214,0.2,0.163,0.149,0.135,0.132,0.102,0.096,0.088,0.086,0.075]
JARVIS-DFT
JVASP-156417
NdHgPb
data_[Nd4Hg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1919] _cell_length_b [7.1919] _cell_length_c [7.1919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdHgPb] _chemical_formula_sum '[Nd4 Hg4 Pb4]' _cell_volume [371.9931] _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 [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
[0.392,0.704,0.238,0.463,0.564,0.949,0.83,0.275,0.619,0.875,0.752,0.752,0.637,0.484,0.992,0.889,0.889,-100,-100,-100,1.0,0.375,0.331,0.186,0.181,0.172,0.118,0.091,0.081,0.061,0.061,0.061,0.037,0.027,0.024,0.018,0.018,-100,-100,-100]
JARVIS-DFT
JVASP-156096
Cd(GaSn)2
data_[Cd2Ga4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8572] _cell_length_b [4.8572] _cell_length_c [11.0525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cd(GaSn)2] _chemical_formula_sum '[Cd2 Ga4 Sn4]' _cell_volume [260.7601] _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 [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.3888 1 Sn Sn2 4 0.0000 0.5000 0.2500 1 ]
[0.341,0.411,0.698,0.338,0.466,0.593,0.501,0.541,0.663,0.888,0.63,0.779,0.556,0.178,0.907,0.36,0.876,0.965,0.935,0.709,1.0,0.525,0.26,0.248,0.209,0.182,0.148,0.131,0.124,0.1,0.099,0.096,0.086,0.08,0.074,0.071,0.059,0.056,0.046,0.043]
JARVIS-DFT
JVASP-156031
Pa(SiIr)2
data_[Pa2Si4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0698] _cell_length_b [4.0698] _cell_length_c [10.0759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pa(SiIr)2] _chemical_formula_sum '[Pa2 Si4 Ir4]' _cell_volume [166.8899] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3834 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
[0.399,0.495,0.262,0.849,0.648,0.396,0.385,0.714,0.72,0.847,0.64,0.196,0.562,0.567,0.773,0.533,0.839,0.536,0.84,0.957,1.0,0.325,0.253,0.233,0.207,0.206,0.2,0.176,0.108,0.095,0.095,0.084,0.078,0.07,0.061,0.051,0.035,0.025,0.022,0.02]
JARVIS-DFT
JVASP-156018
Sc(SiOs)2
data_[Sc2Si4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1587] _cell_length_b [4.1587] _cell_length_c [9.3934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc(SiOs)2] _chemical_formula_sum '[Sc2 Si4 Os4]' _cell_volume [162.4575] _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 [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3744 1 Os Os2 4 0.0000 0.5000 0.2500 1 ]
[0.4,0.21,0.484,0.552,0.338,0.532,0.833,0.66,0.754,0.938,0.426,0.703,0.741,0.849,0.846,0.798,0.399,0.656,1.0,0.912,1.0,0.757,0.381,0.348,0.324,0.285,0.238,0.178,0.16,0.159,0.158,0.125,0.109,0.085,0.074,0.061,0.043,0.038,0.036,0.03]
JARVIS-DFT
JVASP-156296
Nd(MgSb)2
data_[Nd1Mg2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6788] _cell_length_b [4.6788] _cell_length_c [7.4713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Nd(MgSb)2] _chemical_formula_sum '[Nd1 Mg2 Sb2]' _cell_volume [141.6439] _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 [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.3333 0.6667 0.3605 1 Sb Sb2 2 0.3333 0.6667 0.7507 1 ]
[0.278,0.362,0.428,0.473,0.132,0.516,0.57,0.732,0.687,0.708,0.805,0.653,0.773,0.741,0.597,0.449,0.976,0.995,0.916,0.542,1.0,0.672,0.545,0.293,0.197,0.187,0.185,0.172,0.158,0.146,0.119,0.112,0.093,0.089,0.074,0.063,0.062,0.061,0.058,0.055]
JARVIS-DFT
JVASP-156363
HfPdPb
data_[Hf4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4363] _cell_length_b [6.4363] _cell_length_c [6.4363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfPdPb] _chemical_formula_sum '[Hf4 Pd4 Pb4]' _cell_volume [266.6336] _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 [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
[0.44,0.308,0.798,0.636,0.72,0.266,0.948,0.545,0.52,0.699,0.855,0.855,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.391,0.352,0.172,0.154,0.132,0.115,0.115,0.065,0.026,0.02,0.02,-100,-100,-100,-100,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156005
Er(TcGe)2
data_[Er2Tc4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1277] _cell_length_b [4.1277] _cell_length_c [10.5722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Er(TcGe)2] _chemical_formula_sum '[Er2 Tc4 Ge4]' _cell_volume [180.1281] _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 [ Er Er0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3816 1 ]
[0.39,0.371,0.487,0.537,0.625,0.833,0.748,0.709,0.683,0.974,0.515,0.377,0.629,0.34,0.257,0.793,0.822,0.932,0.825,0.916,1.0,0.528,0.498,0.239,0.238,0.215,0.176,0.161,0.147,0.131,0.106,0.091,0.083,0.065,0.057,0.056,0.053,0.048,0.037,0.036]
JARVIS-DFT
JVASP-156032
Pa(BOs)2
data_[Pa2B4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9452] _cell_length_b [3.9452] _cell_length_c [9.0825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pa(BOs)2] _chemical_formula_sum '[Pa2 B4 Os4]' _cell_volume [141.3640] _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 [ Pa Pa0 2 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.3620 1 Os Os2 4 0.0000 0.5000 0.2500 1 ]
[0.421,0.273,0.511,0.886,0.693,0.441,0.787,0.416,0.899,0.587,0.746,0.217,0.675,0.619,0.834,0.356,0.577,0.56,0.95,0.807,1.0,0.385,0.307,0.241,0.231,0.211,0.169,0.166,0.112,0.104,0.101,0.085,0.082,0.05,0.043,0.037,0.029,0.027,0.027,0.021]
JARVIS-DFT
JVASP-156033
Ho(TcGe)2
data_[Ho2Tc4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1308] _cell_length_b [4.1308] _cell_length_c [10.5949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ho(TcGe)2] _chemical_formula_sum '[Ho2 Tc4 Ge4]' _cell_volume [180.7873] _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 [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3813 1 ]
[0.39,0.371,0.487,0.536,0.624,0.832,0.747,0.708,0.682,0.972,0.514,0.376,0.628,0.34,0.791,0.257,0.821,0.931,0.914,0.824,1.0,0.529,0.501,0.238,0.238,0.215,0.175,0.162,0.149,0.133,0.111,0.09,0.083,0.063,0.056,0.053,0.053,0.048,0.038,0.036]
JARVIS-DFT
JVASP-156396
BPdPt
data_[B4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.3860] _cell_length_b [5.3860] _cell_length_c [5.3860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BPdPt] _chemical_formula_sum '[B4 Pd4 Pt4]' _cell_volume [156.2439] _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 [ B B0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.2500 0.2500 0.7500 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]
[0.37,0.531,0.884,0.989,0.661,0.319,0.776,0.63,0.858,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.808,0.332,0.284,0.256,0.156,0.129,0.077,0.033,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156098
Al(SiTc)2
data_[Al2Si4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3942] _cell_length_b [3.3942] _cell_length_c [12.8366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Al(SiTc)2] _chemical_formula_sum '[Al2 Si4 Tc4]' _cell_volume [147.8841] _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 [ Al Al0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.3900 1 Si Si2 4 0.0000 0.5000 0.2500 1 ]
[0.302,0.491,0.525,0.375,0.416,0.6,0.804,0.446,0.684,0.725,0.309,0.954,0.92,0.888,0.798,0.638,0.469,0.788,0.687,0.785,1.0,0.759,0.613,0.532,0.377,0.353,0.339,0.311,0.191,0.15,0.148,0.139,0.133,0.11,0.11,0.096,0.086,0.072,0.062,0.052]
JARVIS-DFT
JVASP-156097
Sr(InSn)2
data_[Sr2In4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3459] _cell_length_b [5.3459] _cell_length_c [10.9130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(InSn)2] _chemical_formula_sum '[Sr2 In4 Sn4]' _cell_volume [311.8757] _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 [ Sr Sr0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.3722 1 Sn Sn2 4 0.0000 0.5000 0.2500 1 ]
[0.373,0.319,0.33,0.453,0.504,0.535,0.634,0.721,0.18,0.624,0.875,0.892,0.498,0.856,0.205,0.635,0.982,0.416,0.783,0.759,1.0,0.974,0.593,0.552,0.363,0.361,0.292,0.281,0.234,0.184,0.172,0.165,0.156,0.151,0.151,0.149,0.134,0.124,0.116,0.104]
JARVIS-DFT
JVASP-156019
Ac(IrPb)2
data_[Ac2Ir4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4787] _cell_length_b [4.4787] _cell_length_c [12.5344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac(IrPb)2] _chemical_formula_sum '[Ac2 Ir4 Pb4]' _cell_volume [251.4294] _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 [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Ir Ir1 4 0.0000 0.0000 0.4036 1 Pb Pb2 4 0.0000 0.5000 0.2500 1 ]
[0.352,0.447,0.459,0.754,0.656,0.325,0.45,0.647,0.92,0.561,0.674,0.974,0.82,0.815,0.316,0.556,0.614,0.821,0.784,0.967,1.0,0.46,0.3,0.234,0.213,0.205,0.2,0.159,0.119,0.093,0.076,0.074,0.074,0.072,0.067,0.059,0.056,0.055,0.055,0.055]
JARVIS-DFT
JVASP-156364
AcHgPd
data_[Ac4Hg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0474] _cell_length_b [7.0474] _cell_length_c [7.0474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcHgPd] _chemical_formula_sum '[Ac4 Hg4 Pd4]' _cell_volume [350.0153] _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 [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 ]
[0.401,0.281,0.72,0.651,0.577,0.973,0.495,0.85,0.243,0.912,0.912,0.473,0.633,0.77,0.77,0.896,-100,-100,-100,-100,1.0,0.424,0.369,0.18,0.179,0.171,0.132,0.116,0.106,0.091,0.091,0.054,0.023,0.016,0.016,0.016,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156006
Ac(SnPd)2
data_[Ac2Sn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7841] _cell_length_b [4.7841] _cell_length_c [10.6578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac(SnPd)2] _chemical_formula_sum '[Ac2 Sn4 Pd4]' _cell_volume [243.9324] _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 [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.3649 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
[0.348,0.348,0.418,0.553,0.603,0.652,0.293,0.711,0.518,0.934,0.682,0.852,0.922,0.711,0.48,0.985,0.892,0.96,0.786,0.681,1.0,0.937,0.806,0.569,0.283,0.267,0.259,0.242,0.21,0.197,0.189,0.166,0.157,0.136,0.125,0.121,0.093,0.078,0.059,0.057]
JARVIS-DFT
JVASP-156007
Tm(SiTc)2
data_[Tm2Si4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1067] _cell_length_b [4.1067] _cell_length_c [10.0980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tm(SiTc)2] _chemical_formula_sum '[Tm2 Si4 Tc4]' _cell_volume [170.3045] _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 [ Tm Tm0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3794 1 Tc Tc2 4 0.0000 0.5000 0.2500 1 ]
[0.396,0.49,0.383,0.26,0.84,0.395,0.643,0.71,0.635,0.559,0.713,0.768,0.561,0.839,0.837,0.832,0.953,0.53,0.951,0.767,1.0,0.359,0.333,0.325,0.219,0.177,0.173,0.168,0.155,0.123,0.116,0.095,0.088,0.078,0.036,0.035,0.027,0.024,0.023,0.02]
JARVIS-DFT
JVASP-156419
NaCdHg
data_[Na4Cd4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9904] _cell_length_b [6.9904] _cell_length_c [6.9904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaCdHg] _chemical_formula_sum '[Na4 Cd4 Hg4]' _cell_volume [341.5839] _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 [ Na Na0 4 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
[0.404,0.245,0.477,0.727,0.638,0.582,0.905,0.777,0.777,0.983,0.858,0.283,0.657,0.499,0.921,0.921,-100,-100,-100,-100,1.0,0.979,0.531,0.353,0.225,0.174,0.172,0.169,0.169,0.162,0.11,0.037,0.02,0.013,0.012,0.012,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156020
Ac(RhPb)2
data_[Ac2Rh4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7490] _cell_length_b [4.7490] _cell_length_c [11.1450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac(RhPb)2] _chemical_formula_sum '[Ac2 Rh4 Pb4]' _cell_volume [251.3548] _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 [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.0000 0.5000 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.3638 1 ]
[0.339,0.421,0.549,0.345,0.295,0.607,0.629,0.468,0.499,0.853,0.669,0.918,0.887,0.71,0.989,0.714,0.793,0.686,0.9,0.952,1.0,0.632,0.542,0.425,0.383,0.222,0.202,0.196,0.173,0.154,0.148,0.139,0.129,0.128,0.112,0.106,0.083,0.08,0.073,0.058]
JARVIS-DFT
JVASP-156366
PmGePd
data_[Pm4Ge4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5392] _cell_length_b [6.5392] _cell_length_c [6.5392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmGePd] _chemical_formula_sum '[Pm4 Ge4 Pd4]' _cell_volume [279.6210] _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 [ Pm Pm0 4 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
[0.433,0.262,0.784,0.511,0.625,0.303,0.93,0.687,0.983,0.839,0.839,0.707,0.536,-100,-100,-100,-100,-100,-100,-100,1.0,0.386,0.341,0.191,0.169,0.152,0.108,0.079,0.06,0.058,0.058,0.057,0.043,-100,-100,-100,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156008
Th(SnRu)2
data_[Th2Sn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5451] _cell_length_b [4.5451] _cell_length_c [10.6010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th(SnRu)2] _chemical_formula_sum '[Th2 Sn4 Ru4]' _cell_volume [218.9984] _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 [ Th Th0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.3683 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
[0.356,0.362,0.441,0.577,0.308,0.637,0.526,0.664,0.75,0.704,0.972,0.941,0.9,0.747,0.492,0.949,0.791,0.86,0.721,0.236,1.0,0.934,0.743,0.534,0.276,0.256,0.254,0.239,0.228,0.217,0.171,0.169,0.155,0.126,0.118,0.087,0.065,0.063,0.058,0.053]
JARVIS-DFT
JVASP-156420
MgCdHg
data_[Mg4Cd4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6771] _cell_length_b [6.6771] _cell_length_c [6.6771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCdHg] _chemical_formula_sum '[Mg4 Cd4 Hg4]' _cell_volume [297.6855] _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 [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 ]
[0.424,0.256,0.5,0.765,0.671,0.611,0.957,0.819,0.819,0.906,0.297,0.691,0.524,0.974,0.974,-100,-100,-100,-100,-100,1.0,0.987,0.52,0.347,0.218,0.171,0.171,0.164,0.164,0.111,0.036,0.019,0.013,0.011,0.011,-100,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156099
Ba(InBi)2
data_[Ba2In4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.7689] _cell_length_b [5.7689] _cell_length_c [10.5003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(InBi)2] _chemical_formula_sum '[Ba2 In4 Bi4]' _cell_volume [349.4531] _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 [ Ba Ba0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.3635 1 Bi Bi2 4 0.0000 0.5000 0.2500 1 ]
[0.308,0.344,0.454,0.332,0.591,0.494,0.188,0.484,0.636,0.688,0.395,0.836,0.816,0.893,0.718,0.52,0.532,0.982,0.985,0.711,1.0,0.876,0.354,0.346,0.341,0.328,0.297,0.242,0.213,0.209,0.202,0.195,0.15,0.108,0.108,0.099,0.09,0.089,0.088,0.076]
JARVIS-DFT
JVASP-156397
TbTlZn
data_[Tb4Tl4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6540] _cell_length_b [6.6540] _cell_length_c [6.6540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbTlZn] _chemical_formula_sum '[Tb4 Tl4 Zn4]' _cell_volume [294.6073] _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 [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
[0.425,0.298,0.768,0.693,0.614,0.526,0.979,0.979,0.91,0.257,0.502,0.674,0.962,0.823,0.823,-100,-100,-100,-100,-100,1.0,0.56,0.351,0.22,0.173,0.164,0.114,0.114,0.111,0.091,0.047,0.019,0.014,0.014,0.014,-100,-100,-100,-100,-100]
JARVIS-DFT
JVASP-156398
PrTlZn
data_[Pr4Tl4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8421] _cell_length_b [6.8421] _cell_length_c [6.8421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrTlZn] _chemical_formula_sum '[Pr4 Tl4 Zn4]' _cell_volume [320.3111] _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 [ Pr Pr0 4 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
[0.413,0.289,0.745,0.672,0.595,0.511,0.25,0.88,0.945,0.945,0.488,0.654,0.929,0.796,0.796,-100,-100,-100,-100,-100,1.0,0.535,0.355,0.214,0.175,0.158,0.117,0.111,0.107,0.107,0.063,0.026,0.019,0.019,0.019,-100,-100,-100,-100,-100]