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{
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{
"id": "mp-1215353",
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"structure_string": "Zr4 Ge1 Sb7\n1.0\n3.993101 0.000000 0.000000\n0.000000 7.380833 0.000000\n0.000000 0.075907 9.682447\nZr Ge Sb\n4 1 7\ndirect\n0.000000 0.758408 0.660503 Zr\n0.000000 0.263592 0.831710 Zr\n0.500000 0.241848 0.341381 Zr\n0.500000 0.739902 0.165190 Zr\n0.000000 0.368079 0.545613 Ge\n0.000000 0.432744 0.149603 Sb\n0.000000 0.930963 0.354829 Sb\n0.500000 0.568194 0.849830 Sb\n0.500000 0.079322 0.641277 Sb\n0.000000 0.868599 0.953214 Sb\n0.500000 0.614171 0.460848 Sb\n0.500000 0.134178 0.046002 Sb\n",
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{
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"structure_string": "Cs2 Cu4 Br6\n1.0\n5.011808 -6.508168 0.000000\n5.011808 6.508168 0.000000\n0.000000 0.000000 5.622081\nCs Cu Br\n2 4 6\ndirect\n0.678256 0.321744 0.750000 Cs\n0.321744 0.678256 0.250000 Cs\n0.151765 0.151765 0.000000 Cu\n0.848235 0.848235 0.500000 Cu\n0.848235 0.848235 0.000000 Cu\n0.151765 0.151765 0.500000 Cu\n0.115471 0.884529 0.750000 Br\n0.884529 0.115471 0.250000 Br\n0.163013 0.398829 0.750000 Br\n0.836987 0.601171 0.250000 Br\n0.398829 0.163013 0.250000 Br\n0.601171 0.836987 0.750000 Br\n",
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{
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{
"id": "mp-1192415",
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"structure_string": "Yb4 Tm8 S16\n1.0\n3.838580 0.000000 0.000000\n0.000000 12.816304 0.000000\n0.000000 0.000000 13.012143\nYb Tm S\n4 8 16\ndirect\n0.250000 0.368609 0.583687 Yb\n0.250000 0.868609 0.916313 Yb\n0.750000 0.631391 0.416313 Yb\n0.750000 0.131391 0.083687 Yb\n0.250000 0.107353 0.416699 Tm\n0.250000 0.607353 0.083301 Tm\n0.750000 0.892647 0.583301 Tm\n0.750000 0.392647 0.916699 Tm\n0.250000 0.146842 0.797495 Tm\n0.250000 0.646842 0.702505 Tm\n0.750000 0.853158 0.202505 Tm\n0.750000 0.353158 0.297495 Tm\n0.250000 0.216668 0.237051 S\n0.250000 0.716668 0.262949 S\n0.750000 0.783332 0.762949 S\n0.750000 0.283332 0.737051 S\n0.250000 0.257559 0.974128 S\n0.250000 0.757559 0.525872 S\n0.750000 0.742441 0.025872 S\n0.750000 0.242441 0.474128 S\n0.250000 0.469787 0.382756 S\n0.250000 0.969787 0.117244 S\n0.750000 0.530213 0.617244 S\n0.750000 0.030213 0.882756 S\n0.250000 0.033724 0.618061 S\n0.250000 0.533724 0.881939 S\n0.750000 0.966276 0.381939 S\n0.750000 0.466276 0.118061 S\n",
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{
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"structure_string": "Tm6 Fe6 O18\n1.0\n3.036455 -5.259295 0.000000\n3.036455 5.259295 0.000000\n0.000000 0.000000 11.750544\nTm Fe O\n6 6 18\ndirect\n0.666667 0.333333 0.732444 Tm\n0.666667 0.333333 0.232444 Tm\n0.000000 0.000000 0.275825 Tm\n0.333333 0.666667 0.232444 Tm\n0.000000 0.000000 0.775825 Tm\n0.333333 0.666667 0.732444 Tm\n0.333883 0.000000 0.000672 Fe\n0.000000 0.333883 0.000672 Fe\n0.000000 0.666117 0.500672 Fe\n0.666117 0.000000 0.500672 Fe\n0.666117 0.666117 0.000672 Fe\n0.333883 0.333883 0.500672 Fe\n0.000000 0.361347 0.836311 O\n0.305233 0.305233 0.666932 O\n0.666667 0.333333 0.023121 O\n0.000000 0.694767 0.666932 O\n0.666667 0.333333 0.523121 O\n0.000000 0.000000 0.475198 O\n0.361347 0.000000 0.836311 O\n0.333333 0.666667 0.523121 O\n0.305233 0.000000 0.166932 O\n0.638653 0.000000 0.336311 O\n0.638653 0.638653 0.836311 O\n0.361347 0.361347 0.336311 O\n0.000000 0.638653 0.336311 O\n0.000000 0.305233 0.166932 O\n0.694767 0.000000 0.666932 O\n0.694767 0.694767 0.166932 O\n0.000000 0.000000 0.975198 O\n0.333333 0.666667 0.023121 O\n",
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{
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{
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"id": "mp-1005789",
"created_at": "2022-09-04T14:39:41.369731Z",
"structure_string": "Sm4 Ga18 Co6\n1.0\n3.723862 -6.402199 0.000000\n3.723862 6.402199 0.000000\n0.000000 0.000000 9.508599\nSm Ga Co\n4 18 6\ndirect\n0.503005 0.831252 0.250000 Sm\n0.496995 0.168748 0.750000 Sm\n0.168748 0.496995 0.750000 Sm\n0.831252 0.503005 0.250000 Sm\n0.163137 0.951242 0.250000 Ga\n0.836863 0.048758 0.750000 Ga\n0.048758 0.836863 0.750000 Ga\n0.951242 0.163137 0.250000 Ga\n0.623393 0.623393 0.750000 Ga\n0.376607 0.376607 0.250000 Ga\n0.165372 0.165372 0.555264 Ga\n0.834628 0.834628 0.055264 Ga\n0.834628 0.834628 0.444736 Ga\n0.165372 0.165372 0.944736 Ga\n0.501868 0.834414 0.571195 Ga\n0.498132 0.165586 0.071195 Ga\n0.165586 0.498132 0.428805 Ga\n0.834414 0.501868 0.928805 Ga\n0.498132 0.165586 0.428805 Ga\n0.501868 0.834414 0.928805 Ga\n0.834414 0.501868 0.571195 Ga\n0.165586 0.498132 0.071195 Ga\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.170735 0.829265 0.500000 Co\n0.829265 0.170735 0.000000 Co\n0.829265 0.170735 0.500000 Co\n0.170735 0.829265 0.000000 Co\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Sm",
"density": 8.094360519696323,
"density_atomic": 0.061757364688290024,
"volume": 453.38722177225856,
"volume_molar": 9.75129167249242,
"formula_full": "Sm4 Ga18 Co6",
"formula_reduced": "Sm2(Ga3Co)3",
"formula_anonymous": "A2B3C9",
"energy": -129.53519255,
"energy_per_atom": -4.626256876785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.53519255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.860000Z",
"spacegroup": 63
},
{
"id": "mp-10271",
"created_at": "2022-09-04T14:39:41.392493Z",
"structure_string": "Zn1 Co3 C1\n1.0\n3.737939 0.000000 0.000000\n0.000000 3.737939 0.000000\n0.000000 0.000000 3.737939\nZn Co C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Zn",
"Co",
"C"
],
"chemical_system": "C-Co-Zn",
"density": 8.082783775486932,
"density_atomic": 0.09573558049588532,
"volume": 52.22718631987507,
"volume_molar": 6.290389350340681,
"formula_full": "Zn1 Co3 C1",
"formula_reduced": "ZnCo3C",
"formula_anonymous": "ABC3",
"energy": -31.899868580000003,
"energy_per_atom": -6.379973716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.899868580000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0436665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.652000Z",
"spacegroup": 221
}
]
}