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{
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{
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"structure_string": "Ba1 Bi4 Br2 O6\n1.0\n-2.013883 2.013883 16.871032\n2.013883 -2.013883 16.871032\n2.013883 2.013883 -16.871032\nBa Bi Br O\n1 4 2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.083693 0.083693 0.000000 Bi\n0.916307 0.916307 0.000000 Bi\n0.786250 0.786250 0.000000 Bi\n0.213750 0.213750 0.000000 Bi\n0.333141 0.333141 0.000000 Br\n0.666859 0.666859 0.000000 Br\n0.444324 0.944324 0.500000 O\n0.555676 0.055676 0.500000 O\n0.055676 0.555676 0.500000 O\n0.944324 0.444324 0.500000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:48:12.316896Z",
"structure_string": "Zr2 Ni2 P4\n1.0\n3.607617 0.000000 0.000000\n0.000000 3.607617 0.000000\n0.000000 0.000000 8.968561\nZr Ni P\n2 2 4\ndirect\n0.000000 0.500000 0.770365 Zr\n0.500000 0.000000 0.229635 Zr\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.344933 P\n0.500000 0.000000 0.655067 P\n",
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{
"id": "mp-1105102",
"created_at": "2022-09-04T14:48:12.317578Z",
"structure_string": "Sm6 Ga2 Co6\n1.0\n2.078625 -5.069058 0.000000\n2.078625 5.069058 0.000000\n0.000000 0.000000 13.105008\nSm Ga Co\n6 2 6\ndirect\n0.794032 0.205968 0.397749 Sm\n0.205968 0.794032 0.602251 Sm\n0.794032 0.205968 0.102251 Sm\n0.205968 0.794032 0.897749 Sm\n0.504057 0.495943 0.250000 Sm\n0.495943 0.504057 0.750000 Sm\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.084413 0.915587 0.403819 Co\n0.915587 0.084413 0.596181 Co\n0.084413 0.915587 0.096181 Co\n0.915587 0.084413 0.903819 Co\n0.201171 0.798829 0.250000 Co\n0.798829 0.201171 0.750000 Co\n",
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{
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"structure_string": "Fe4 P4 Cl32\n1.0\n6.337797 0.000000 0.000000\n0.000000 13.969800 0.000000\n0.000000 0.000000 14.401930\nFe P Cl\n4 4 32\ndirect\n0.273460 0.026440 0.250000 Fe\n0.273460 0.473560 0.750000 Fe\n0.726540 0.526440 0.250000 Fe\n0.726540 0.973560 0.750000 Fe\n0.954830 0.250000 0.000000 P\n0.045170 0.750000 0.500000 P\n0.045170 0.750000 0.000000 P\n0.954830 0.250000 0.500000 P\n0.402735 0.961952 0.121980 Cl\n0.402735 0.538048 0.878020 Cl\n0.597265 0.461952 0.378020 Cl\n0.597265 0.038048 0.621980 Cl\n0.597265 0.038048 0.878020 Cl\n0.597265 0.461952 0.121980 Cl\n0.402735 0.538048 0.621980 Cl\n0.402735 0.961952 0.378020 Cl\n0.341637 0.182925 0.250000 Cl\n0.341637 0.317075 0.750000 Cl\n0.658363 0.682925 0.250000 Cl\n0.658363 0.817075 0.750000 Cl\n0.929715 0.003727 0.250000 Cl\n0.929715 0.496273 0.750000 Cl\n0.070285 0.503727 0.250000 Cl\n0.070285 0.996273 0.750000 Cl\n0.134603 0.351584 0.050251 Cl\n0.134603 0.148416 0.949749 Cl\n0.865397 0.851584 0.449749 Cl\n0.865397 0.648416 0.550251 Cl\n0.865397 0.648416 0.949749 Cl\n0.865397 0.851584 0.050251 Cl\n0.134603 0.148416 0.550251 Cl\n0.134603 0.351584 0.449749 Cl\n0.775008 0.198087 0.098563 Cl\n0.775008 0.301913 0.901437 Cl\n0.224992 0.698087 0.401437 Cl\n0.224992 0.801913 0.598563 Cl\n0.224992 0.801913 0.901437 Cl\n0.224992 0.698087 0.098563 Cl\n0.775008 0.301913 0.598563 Cl\n0.775008 0.198087 0.401437 Cl\n",
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{
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"id": "mp-1191366",
"created_at": "2022-09-04T14:48:20.560327Z",
"structure_string": "Tb2 Co18 Si4\n1.0\n0.000000 0.000000 6.261041\n-4.833344 4.833344 3.130520\n-4.833344 -4.833344 3.130520\nTb Co Si\n2 18 4\ndirect\n0.375000 0.250000 0.750000 Tb\n0.625000 0.750000 0.250000 Tb\n0.125000 0.750000 0.250000 Co\n0.875000 0.250000 0.750000 Co\n0.559568 0.579014 0.667360 Co\n0.559568 0.167360 0.079014 Co\n0.138581 0.420986 0.167360 Co\n0.138581 0.667360 0.920986 Co\n0.805941 0.332640 0.420986 Co\n0.805941 0.920986 0.832640 Co\n0.726928 0.832640 0.579014 Co\n0.726928 0.079014 0.332640 Co\n0.440432 0.420986 0.332640 Co\n0.440432 0.832640 0.920986 Co\n0.861419 0.579014 0.832640 Co\n0.861419 0.332640 0.079014 Co\n0.194059 0.667360 0.579014 Co\n0.194059 0.079014 0.167360 Co\n0.273072 0.167360 0.420986 Co\n0.273072 0.920986 0.667360 Co\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"Co",
"Si"
],
"chemical_system": "Co-Si-Tb",
"density": 8.46353771783712,
"density_atomic": 0.08204257568988003,
"volume": 292.5310401116576,
"volume_molar": 7.340262917590034,
"formula_full": "Tb2 Co18 Si4",
"formula_reduced": "TbCo9Si2",
"formula_anonymous": "AB2C9",
"energy": -166.22186432,
"energy_per_atom": -6.925911013333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.50586432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.1122552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:27.798000Z",
"spacegroup": 141
}
]
}