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{
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{
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{
"id": "mp-1209312",
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"structure_string": "Rb2 Ti6 Si4 P12 O50\n1.0\n4.173824 -7.229275 0.000000\n4.173824 7.229275 0.000000\n0.000000 0.000000 17.407695\nRb Ti Si P O\n2 6 4 12 50\ndirect\n0.666667 0.333333 0.750000 Rb\n0.333333 0.666667 0.250000 Rb\n0.333333 0.666667 0.750000 Ti\n0.666667 0.333333 0.250000 Ti\n0.666667 0.333333 0.523460 Ti\n0.333333 0.666667 0.476540 Ti\n0.666667 0.333333 0.976540 Ti\n0.333333 0.666667 0.023460 Ti\n0.000000 0.000000 0.591862 Si\n0.000000 0.000000 0.408138 Si\n0.000000 0.000000 0.908138 Si\n0.000000 0.000000 0.091862 Si\n0.332467 0.382889 0.609432 P\n0.667533 0.617111 0.390568 P\n0.617111 0.949578 0.609432 P\n0.332467 0.949578 0.890568 P\n0.382889 0.050422 0.390568 P\n0.667533 0.050422 0.109432 P\n0.050422 0.667533 0.609432 P\n0.617111 0.667533 0.890568 P\n0.949578 0.332467 0.390568 P\n0.382889 0.332467 0.109432 P\n0.050422 0.382889 0.890568 P\n0.949578 0.617111 0.109432 P\n0.833213 0.029017 0.624761 O\n0.166787 0.970983 0.375239 O\n0.970983 0.804195 0.624761 O\n0.833213 0.804195 0.875239 O\n0.029017 0.195805 0.375239 O\n0.166787 0.195805 0.124761 O\n0.195805 0.166787 0.624761 O\n0.970983 0.166787 0.875239 O\n0.804195 0.833213 0.375239 O\n0.029017 0.833213 0.124761 O\n0.195805 0.029017 0.875239 O\n0.804195 0.970983 0.124761 O\n0.340012 0.475331 0.685769 O\n0.659988 0.524669 0.314231 O\n0.524669 0.864681 0.685769 O\n0.340012 0.864681 0.814231 O\n0.475331 0.135319 0.314231 O\n0.659988 0.135319 0.185769 O\n0.135319 0.659988 0.685769 O\n0.524669 0.659988 0.814231 O\n0.864681 0.340012 0.314231 O\n0.475331 0.340012 0.185769 O\n0.135319 0.475331 0.814231 O\n0.864681 0.524669 0.185769 O\n0.596226 0.118006 0.591631 O\n0.403774 0.881994 0.408369 O\n0.881994 0.478220 0.591631 O\n0.596226 0.478220 0.908369 O\n0.118006 0.521780 0.408369 O\n0.403774 0.521780 0.091631 O\n0.521780 0.403774 0.591631 O\n0.881994 0.403774 0.908369 O\n0.478220 0.596226 0.408369 O\n0.118006 0.596226 0.091631 O\n0.521780 0.118006 0.908369 O\n0.478220 0.881994 0.091631 O\n0.255359 0.444390 0.543150 O\n0.744641 0.555610 0.456850 O\n0.555610 0.810969 0.543150 O\n0.255359 0.810969 0.956850 O\n0.444390 0.189031 0.456850 O\n0.744641 0.189031 0.043150 O\n0.189031 0.744641 0.543150 O\n0.555610 0.744641 0.956850 O\n0.810969 0.255359 0.456850 O\n0.444390 0.255359 0.043150 O\n0.189031 0.444390 0.956850 O\n0.810969 0.555610 0.043150 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Rb2 Ti6 Si4 P12 O50",
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"spacegroup": 163
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{
"id": "mp-1215428",
"created_at": "2022-09-04T14:42:53.357617Z",
"structure_string": "Zr32 As20\n1.0\n3.749256 0.000000 0.000000\n0.000000 10.237684 0.000000\n0.000000 0.422106 28.822455\nZr As\n32 20\ndirect\n0.500000 0.248436 0.988756 Zr\n0.500000 0.751564 0.011244 Zr\n0.500000 0.210763 0.494943 Zr\n0.500000 0.789237 0.505057 Zr\n0.500000 0.497302 0.764670 Zr\n0.500000 0.502698 0.235330 Zr\n0.500000 0.002135 0.264826 Zr\n0.500000 0.997865 0.735174 Zr\n0.000000 0.250403 0.716556 Zr\n0.000000 0.749597 0.283444 Zr\n0.000000 0.251814 0.216101 Zr\n0.000000 0.748186 0.783899 Zr\n0.500000 0.496571 0.581077 Zr\n0.500000 0.503429 0.418923 Zr\n0.500000 0.016729 0.082843 Zr\n0.500000 0.983271 0.917157 Zr\n0.000000 0.084885 0.828424 Zr\n0.000000 0.915115 0.171576 Zr\n0.000000 0.407230 0.329590 Zr\n0.000000 0.592770 0.670410 Zr\n0.500000 0.336464 0.873498 Zr\n0.500000 0.663536 0.126502 Zr\n0.500000 0.162087 0.373092 Zr\n0.500000 0.837913 0.626908 Zr\n0.500000 0.180148 0.621357 Zr\n0.500000 0.819852 0.378643 Zr\n0.500000 0.328078 0.118136 Zr\n0.500000 0.671922 0.881864 Zr\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.001994 0.557242 Zr\n0.000000 0.998006 0.442758 Zr\n0.000000 0.020353 0.662155 As\n0.000000 0.979647 0.337845 As\n0.000000 0.481647 0.162737 As\n0.000000 0.518353 0.837263 As\n0.500000 0.400518 0.671491 As\n0.500000 0.599482 0.328509 As\n0.500000 0.108025 0.170991 As\n0.500000 0.891975 0.829009 As\n0.000000 0.287426 0.561067 As\n0.000000 0.712574 0.438933 As\n0.000000 0.220560 0.058819 As\n0.000000 0.779440 0.941181 As\n0.500000 0.238144 0.786069 As\n0.500000 0.761856 0.213931 As\n0.500000 0.261638 0.285028 As\n0.500000 0.738362 0.714972 As\n0.000000 0.182565 0.920397 As\n0.000000 0.817435 0.079603 As\n0.000000 0.298033 0.425416 As\n0.000000 0.701967 0.574584 As\n",
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{
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{
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{
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"structure_string": "Mn12 B4 P4 O40\n1.0\n6.304337 0.000000 0.000000\n0.000000 7.474939 0.000000\n0.000000 0.000000 14.574547\nMn B P O\n12 4 4 40\ndirect\n0.250000 0.221535 0.974668 Mn\n0.250000 0.278465 0.474668 Mn\n0.750000 0.778465 0.025332 Mn\n0.750000 0.721535 0.525332 Mn\n0.505551 0.148462 0.144268 Mn\n0.994449 0.351538 0.644268 Mn\n0.005551 0.851538 0.855732 Mn\n0.494449 0.648462 0.355732 Mn\n0.494449 0.851538 0.855732 Mn\n0.005551 0.648462 0.355732 Mn\n0.994449 0.148462 0.144268 Mn\n0.505551 0.351538 0.644268 Mn\n0.250000 0.490234 0.815537 B\n0.250000 0.009766 0.315537 B\n0.750000 0.509766 0.184463 B\n0.750000 0.990234 0.684463 B\n0.250000 0.785338 0.055419 P\n0.250000 0.714662 0.555419 P\n0.750000 0.214662 0.944581 P\n0.750000 0.285338 0.444581 P\n0.250000 0.017100 0.880936 O\n0.250000 0.482900 0.380936 O\n0.750000 0.982900 0.119064 O\n0.750000 0.517100 0.619064 O\n0.250000 0.292846 0.124262 O\n0.250000 0.207154 0.624262 O\n0.750000 0.707154 0.875738 O\n0.750000 0.792846 0.375738 O\n0.250000 0.432866 0.909621 O\n0.250000 0.067134 0.409621 O\n0.750000 0.567134 0.090379 O\n0.750000 0.932866 0.590379 O\n0.250000 0.689487 0.819411 O\n0.250000 0.810513 0.319411 O\n0.750000 0.310513 0.180589 O\n0.750000 0.189487 0.680589 O\n0.074826 0.413643 0.762348 O\n0.425174 0.086357 0.262348 O\n0.574826 0.586357 0.237652 O\n0.925174 0.913643 0.737652 O\n0.925174 0.586357 0.237652 O\n0.574826 0.913643 0.737652 O\n0.425174 0.413643 0.762348 O\n0.074826 0.086357 0.262348 O\n0.050634 0.770919 0.990298 O\n0.449366 0.729081 0.490298 O\n0.550634 0.229081 0.009702 O\n0.949366 0.270919 0.509702 O\n0.949366 0.229081 0.009702 O\n0.550634 0.270919 0.509702 O\n0.449366 0.770919 0.990298 O\n0.050634 0.729081 0.490298 O\n0.250000 0.990744 0.083742 O\n0.250000 0.509256 0.583742 O\n0.750000 0.009256 0.916258 O\n0.750000 0.490744 0.416258 O\n0.250000 0.659839 0.133406 O\n0.250000 0.840161 0.633406 O\n0.750000 0.340161 0.866594 O\n0.750000 0.159839 0.366594 O\n",
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"elements": [
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"P",
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],
"chemical_system": "B-Mn-O-P",
"density": 3.545283719431561,
"density_atomic": 0.08735929327047784,
"volume": 686.8187430755736,
"volume_molar": 6.893531912345632,
"formula_full": "Mn12 B4 P4 O40",
"formula_reduced": "Mn3BPO10",
"formula_anonymous": "ABC3D10",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.98715479,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:00.756000Z",
"spacegroup": 62
},
{
"id": "mp-1016880",
"created_at": "2022-09-04T14:42:53.440835Z",
"structure_string": "Zn1 Rh1 O3\n1.0\n3.891291 0.000000 0.000000\n0.000000 3.891291 0.000000\n0.000000 0.000000 3.891291\nZn Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Rh",
"O"
],
"chemical_system": "O-Rh-Zn",
"density": 6.096070583751542,
"density_atomic": 0.08485723480621765,
"volume": 58.92249507561895,
"volume_molar": 7.096791185515682,
"formula_full": "Zn1 Rh1 O3",
"formula_reduced": "ZnRhO3",
"formula_anonymous": "ABC3",
"energy": -26.89454682,
"energy_per_atom": -5.378909364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -24.83354682,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.2274483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.392000Z",
"spacegroup": 221
},
{
"id": "mp-1068635",
"created_at": "2022-09-04T14:42:53.662969Z",
"structure_string": "Y1 Si2 Ir2\n1.0\n-2.094806 2.094806 4.971229\n2.094806 -2.094806 4.971229\n2.094806 2.094806 -4.971229\nY Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.631188 0.631188 0.000000 Ir\n0.368812 0.368812 0.000000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Si",
"Ir"
],
"chemical_system": "Ir-Si-Y",
"density": 10.076566652574723,
"density_atomic": 0.05730052819531232,
"volume": 87.25923054246896,
"volume_molar": 10.509747378720784,
"formula_full": "Y1 Si2 Ir2",
"formula_reduced": "Y(SiIr)2",
"formula_anonymous": "AB2C2",
"energy": -39.48328072,
"energy_per_atom": -7.8966561440000005,
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"formation_energy": null,
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"energy_uncorrected": -39.48328072,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:59.863000Z",
"spacegroup": 139
},
{
"id": "mp-1207962",
"created_at": "2022-09-04T14:42:54.444956Z",
"structure_string": "Tm4 Mn2 C8\n1.0\n-2.493762 3.766732 4.683734\n2.493762 -3.766732 4.683734\n2.493762 3.766732 -4.683734\nTm Mn C\n4 2 8\ndirect\n0.507871 0.354315 0.153556 Tm\n0.492129 0.645685 0.846444 Tm\n0.200758 0.854315 0.346444 Tm\n0.799242 0.145685 0.653556 Tm\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.252190 0.079447 0.172742 C\n0.747810 0.920553 0.827258 C\n0.906705 0.579447 0.327258 C\n0.093295 0.420553 0.672742 C\n0.473827 0.129765 0.344063 C\n0.526173 0.870235 0.655937 C\n0.785702 0.629765 0.155937 C\n0.214298 0.370235 0.844063 C\n",
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"nelements": 3,
"elements": [
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"Mn",
"C"
],
"chemical_system": "C-Mn-Tm",
"density": 8.31950095401036,
"density_atomic": 0.0795529149191686,
"volume": 175.9834949382432,
"volume_molar": 7.569981271106058,
"formula_full": "Tm4 Mn2 C8",
"formula_reduced": "Tm2MnC4",
"formula_anonymous": "AB2C4",
"energy": -114.07550193,
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"updated_at": "2021-11-28T01:36:03.675000Z",
"spacegroup": 72
}
]
}