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{
"id": "mp-1188353",
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"structure_string": "Fe12 N4\n1.0\n0.000000 0.000000 4.471032\n4.940517 0.000000 0.000000\n0.000000 7.070312 0.000000\nFe N\n12 4\ndirect\n0.684452 0.556336 0.250000 Fe\n0.815548 0.056336 0.250000 Fe\n0.315548 0.443664 0.750000 Fe\n0.184452 0.943664 0.750000 Fe\n0.186450 0.672934 0.424443 Fe\n0.313550 0.172934 0.075557 Fe\n0.813550 0.327066 0.924443 Fe\n0.686450 0.827066 0.575557 Fe\n0.813550 0.327066 0.575557 Fe\n0.686450 0.827066 0.924443 Fe\n0.186450 0.672934 0.075557 Fe\n0.313550 0.172934 0.424443 Fe\n0.432975 0.882973 0.250000 N\n0.067025 0.382973 0.250000 N\n0.567025 0.117027 0.750000 N\n0.932975 0.617027 0.750000 N\n",
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{
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"formula_full": "Sm2 Fe15 Si2",
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"spacegroup": 8
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{
"id": "mp-21136",
"created_at": "2022-09-04T14:39:44.499019Z",
"structure_string": "Ce3 Ni2 B2 N3\n1.0\n-1.788314 1.788314 10.110279\n1.788314 -1.788314 10.110279\n1.788314 1.788314 -10.110279\nCe Ni B N\n3 2 2 3\ndirect\n0.626884 0.626884 0.000000 Ce\n0.373116 0.373116 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.808285 0.808285 0.000000 B\n0.191715 0.191715 0.000000 B\n0.880836 0.880836 0.000000 N\n0.500000 0.500000 0.000000 N\n0.119164 0.119164 0.000000 N\n",
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{
"id": "mp-1228274",
"created_at": "2022-09-04T14:47:03.579935Z",
"structure_string": "Bi13 Pb3 Cl7 O19\n1.0\n2.015777 15.105757 0.000000\n-2.015777 15.105757 0.000000\n0.000000 7.241809 13.738751\nBi Pb Cl O\n13 3 7 19\ndirect\n0.424608 0.424608 0.678552 Bi\n0.576450 0.576450 0.321907 Bi\n0.308874 0.308874 0.947460 Bi\n0.691781 0.691781 0.048935 Bi\n0.131495 0.131495 0.669038 Bi\n0.870492 0.870492 0.304442 Bi\n0.598799 0.598799 0.927170 Bi\n0.398427 0.398427 0.076580 Bi\n0.215299 0.215299 0.827887 Bi\n0.782577 0.782577 0.170334 Bi\n0.515855 0.515855 0.795454 Bi\n0.488621 0.488621 0.202859 Bi\n0.664893 0.664893 0.447024 Bi\n0.046215 0.046215 0.558775 Pb\n0.952696 0.952696 0.449848 Pb\n0.331973 0.331973 0.557979 Pb\n0.901448 0.901448 0.894852 Cl\n0.095461 0.095461 0.115796 Cl\n0.724734 0.724734 0.677599 Cl\n0.281120 0.281120 0.325387 Cl\n0.995078 0.995078 0.007512 Cl\n0.812820 0.812820 0.784689 Cl\n0.190500 0.190500 0.215914 Cl\n0.953185 0.953185 0.611931 O\n0.047226 0.047226 0.387103 O\n0.136018 0.136018 0.870511 O\n0.862804 0.862804 0.136655 O\n0.048615 0.048615 0.734681 O\n0.951580 0.951580 0.259552 O\n0.405956 0.405956 0.555692 O\n0.595308 0.595308 0.442378 O\n0.499769 0.499769 0.672293 O\n0.500258 0.500258 0.325344 O\n0.588801 0.588801 0.803574 O\n0.403604 0.403604 0.217139 O\n0.227175 0.227175 0.975346 O\n0.774090 0.774090 0.026073 O\n0.316737 0.316737 0.089002 O\n0.685272 0.685272 0.911462 O\n0.854670 0.854670 0.459591 O\n0.151319 0.151319 0.506925 O\n0.624997 0.624997 0.608755 O\n",
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"density": 7.7213426414484365,
"density_atomic": 0.050198074935689424,
"volume": 836.6854715804884,
"volume_molar": 11.996756385011146,
"formula_full": "Bi13 Pb3 Cl7 O19",
"formula_reduced": "Bi13Pb3Cl7O19",
"formula_anonymous": "A3B7C13D19",
"energy": -236.43843281,
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"updated_at": "2021-11-28T01:37:57.312000Z",
"spacegroup": 8
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{
"id": "mp-997019",
"created_at": "2022-09-04T14:48:13.445726Z",
"structure_string": "Ag2 Pb2 O4\n1.0\n1.780265 6.519733 0.000000\n-1.780265 6.519733 0.000000\n0.000000 0.950972 6.430624\nAg Pb O\n2 2 4\ndirect\n0.749680 0.749680 0.195327 Ag\n0.250320 0.250320 0.804673 Ag\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.912360 0.912360 0.170379 O\n0.412396 0.412396 0.737937 O\n0.587604 0.587604 0.262063 O\n0.087640 0.087640 0.829621 O\n",
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],
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"density": 7.721378428408064,
"density_atomic": 0.053591067745616935,
"volume": 149.2786081063723,
"volume_molar": 11.23720988091814,
"formula_full": "Ag2 Pb2 O4",
"formula_reduced": "AgPbO2",
"formula_anonymous": "ABC2",
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"spacegroup": 12
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{
"id": "mp-33618",
"created_at": "2022-09-04T14:48:13.668894Z",
"structure_string": "Ag2 Bi2 Se4\n1.0\n-2.931234 2.931234 5.941494\n2.931234 -2.931234 5.941494\n2.931234 2.931234 -5.941494\nAg Bi Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 Bi\n0.749639 0.749639 0.000000 Se\n0.250361 0.250361 0.000000 Se\n0.000361 0.500361 0.500000 Se\n0.499639 0.999639 0.500000 Se\n",
"nsites": 8,
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"formula_full": "Ag2 Bi2 Se4",
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{
"id": "mp-1519127",
"created_at": "2022-09-04T14:44:11.294446Z",
"structure_string": "Tb1 Eu2 Ge1 O6\n1.0\n0.000000 -4.079676 -4.079676\n4.079676 -0.000000 -4.079676\n4.079676 -4.079676 -0.000000\nTb Eu Ge O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Ge\n0.768252 0.231748 0.231748 O\n0.231748 0.768252 0.768252 O\n0.768252 0.231748 0.768252 O\n0.231748 0.768252 0.231748 O\n0.768252 0.768252 0.231748 O\n0.231748 0.231748 0.768252 O\n",
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"formula_full": "Tb1 Eu2 Ge1 O6",
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{
"id": "mp-367",
"created_at": "2022-09-04T14:42:42.848803Z",
"structure_string": "Sm8 Sb6\n1.0\n-4.701861 4.701861 4.701861\n4.701861 -4.701861 4.701861\n4.701861 4.701861 -4.701861\nSm Sb\n8 6\ndirect\n0.142799 0.500000 0.000000 Sm\n0.642799 0.500000 0.000000 Sm\n0.500000 0.000000 0.642799 Sm\n0.357201 0.357201 0.357201 Sm\n0.500000 0.000000 0.142799 Sm\n0.000000 0.642799 0.500000 Sm\n0.857201 0.857201 0.857201 Sm\n0.000000 0.142799 0.500000 Sm\n0.375000 0.625000 0.750000 Sb\n0.875000 0.250000 0.125000 Sb\n0.625000 0.750000 0.375000 Sb\n0.125000 0.875000 0.250000 Sb\n0.250000 0.125000 0.875000 Sb\n0.750000 0.375000 0.625000 Sb\n",
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{
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"structure_string": "Tb2 Zn17\n1.0\n5.112412 -4.487769 0.000000\n5.112412 4.487769 0.000000\n1.172966 0.000000 6.700820\nTb Zn\n2 17\ndirect\n0.334857 0.334857 0.334857 Tb\n0.665143 0.665143 0.665143 Tb\n0.838405 0.351682 0.351682 Zn\n0.000000 0.296834 0.703166 Zn\n0.296834 0.703166 0.000000 Zn\n0.296834 0.000000 0.703166 Zn\n0.000000 0.703166 0.296834 Zn\n0.648318 0.648318 0.161595 Zn\n0.899904 0.899904 0.899904 Zn\n0.703166 0.000000 0.296834 Zn\n0.000000 0.000000 0.500000 Zn\n0.648318 0.161595 0.648318 Zn\n0.161595 0.648318 0.648318 Zn\n0.100096 0.100096 0.100096 Zn\n0.351682 0.838405 0.351682 Zn\n0.351682 0.351682 0.838405 Zn\n0.703166 0.296834 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n",
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{
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{
"id": "mp-1523017",
"created_at": "2022-09-04T14:46:13.952981Z",
"structure_string": "Eu1 Mg1 Bi1 Sb1 O6\n1.0\n0.000000 -4.017287 -4.017287\n4.017287 -0.000000 -4.017287\n4.017287 -4.017287 0.000000\nEu Mg Bi Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Bi\n0.500000 0.500000 0.500000 Sb\n0.746991 0.253009 0.253009 O\n0.253009 0.746991 0.746991 O\n0.746991 0.253009 0.746991 O\n0.253009 0.746991 0.253009 O\n0.746991 0.746991 0.253009 O\n0.253009 0.253009 0.746991 O\n",
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"formula_full": "Eu1 Mg1 Bi1 Sb1 O6",
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{
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"structure_string": "Pr2 Sb4 Pd2\n1.0\n5.821204 0.000000 0.000000\n0.000000 5.821204 0.000000\n0.000000 0.000000 6.229512\nPr Sb Pd\n2 4 2\ndirect\n0.750000 0.750000 0.661666 Pr\n0.250000 0.250000 0.338334 Pr\n0.750000 0.750000 0.152004 Sb\n0.250000 0.250000 0.847996 Sb\n0.750000 0.250000 0.500000 Sb\n0.250000 0.750000 0.500000 Sb\n0.750000 0.250000 0.000000 Pd\n0.250000 0.750000 0.000000 Pd\n",
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"Pr",
"Sb",
"Pd"
],
"chemical_system": "Pd-Pr-Sb",
"density": 7.722290664064266,
"density_atomic": 0.03789747909331942,
"volume": 211.09583516889498,
"volume_molar": 15.89061041546055,
"formula_full": "Pr2 Sb4 Pd2",
"formula_reduced": "PrSb2Pd",
"formula_anonymous": "ABC2",
"energy": -40.97015915,
"energy_per_atom": -5.12126989375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.20215915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.757000Z",
"spacegroup": 129
}
]
}