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{
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{
"id": "mp-1013545",
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{
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{
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{
"id": "mp-1246448",
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"structure_string": "Sr6 Mo2 N6\n1.0\n7.979023 0.000004 0.000000\n-3.989501 6.910075 0.000000\n0.000000 0.000000 5.358068\nSr Mo N\n6 2 6\ndirect\n0.906338 0.647433 0.250000 Sr\n0.741094 0.093659 0.250000 Sr\n0.352565 0.258904 0.250000 Sr\n0.093662 0.352567 0.750000 Sr\n0.258906 0.906341 0.750000 Sr\n0.647435 0.741096 0.750000 Sr\n0.666649 0.333325 0.750000 Mo\n0.333351 0.666675 0.250000 Mo\n0.884249 0.580108 0.750000 N\n0.695862 0.115756 0.750000 N\n0.419901 0.304140 0.750000 N\n0.115751 0.419892 0.250000 N\n0.304138 0.884244 0.250000 N\n0.580099 0.695860 0.250000 N\n",
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"formula_full": "Sr6 Mo2 N6",
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{
"id": "mp-1188229",
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"structure_string": "Bi4 P4 Pb8\n1.0\n0.000000 0.000000 5.123582\n8.072509 0.000000 0.000000\n0.000000 12.222318 0.000000\nBi P Pb\n4 4 8\ndirect\n0.694541 0.250000 0.351282 Bi\n0.194541 0.250000 0.148718 Bi\n0.305459 0.750000 0.648718 Bi\n0.805459 0.750000 0.851282 Bi\n0.155366 0.750000 0.037730 P\n0.655366 0.750000 0.462270 P\n0.844634 0.250000 0.962270 P\n0.344634 0.250000 0.537730 P\n0.734571 0.519615 0.108527 Pb\n0.234571 0.980385 0.391473 Pb\n0.265429 0.019615 0.891473 Pb\n0.765429 0.480385 0.608527 Pb\n0.265429 0.480385 0.891473 Pb\n0.765429 0.019615 0.608527 Pb\n0.734571 0.980385 0.108527 Pb\n0.234571 0.519615 0.391473 Pb\n",
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"formula_full": "Bi4 P4 Pb8",
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{
"id": "mp-1518378",
"created_at": "2022-09-04T14:40:52.086064Z",
"structure_string": "Na1 Sr1 Bi1 W1 O6\n1.0\n0.000000 -4.253408 -4.253408\n4.253408 -0.000000 -4.253408\n4.253408 -4.253408 0.000000\nNa Sr Bi W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n-0.000000 -0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 W\n0.728784 0.271216 0.271216 O\n0.271216 0.728784 0.728784 O\n0.728784 0.271216 0.728784 O\n0.271216 0.728784 0.271216 O\n0.728784 0.728784 0.271216 O\n0.271216 0.271216 0.728784 O\n",
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"density": 6.467612027316619,
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"volume_molar": 9.268128121184631,
"formula_full": "Na1 Sr1 Bi1 W1 O6",
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"formula_anonymous": "ABCDE6",
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"spacegroup": 216
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{
"id": "mp-1042909",
"created_at": "2022-09-04T14:40:52.086833Z",
"structure_string": "Ca4 Nb4 Sn2 O16\n1.0\n3.441948 10.113355 0.000000\n-3.441948 10.113355 0.000000\n0.000000 0.194228 5.509321\nCa Nb Sn O\n4 4 2 16\ndirect\n0.566098 0.865235 0.255666 Ca\n0.134765 0.433902 0.244334 Ca\n0.433902 0.134765 0.744334 Ca\n0.865235 0.566098 0.755666 Ca\n0.729399 0.023125 0.250580 Nb\n0.976875 0.270601 0.249420 Nb\n0.270601 0.976875 0.749420 Nb\n0.023125 0.729399 0.750580 Nb\n0.301051 0.698949 0.250000 Sn\n0.698949 0.301051 0.750000 Sn\n0.824804 0.021088 0.922811 O\n0.978912 0.175196 0.577189 O\n0.175196 0.978912 0.077189 O\n0.021088 0.824804 0.422811 O\n0.608014 0.250573 0.401329 O\n0.749427 0.391986 0.098671 O\n0.391986 0.749427 0.598671 O\n0.250573 0.608014 0.901329 O\n0.731057 0.887539 0.518409 O\n0.112461 0.268943 0.981591 O\n0.144037 0.477422 0.639370 O\n0.522578 0.855963 0.860630 O\n0.855963 0.522578 0.360630 O\n0.477422 0.144037 0.139370 O\n0.887539 0.731057 0.018409 O\n0.268943 0.112461 0.481591 O\n",
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"formula_full": "Ca4 Nb4 Sn2 O16",
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{
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"structure_string": "Si4 O8\n1.0\n4.111227 -4.383939 0.000000\n4.111227 4.383939 0.000000\n0.000000 0.000000 4.767475\nSi O\n4 8\ndirect\n0.978590 0.652916 0.368689 Si\n0.021410 0.347084 0.868689 Si\n0.347084 0.021410 0.131311 Si\n0.652916 0.978590 0.631311 Si\n0.513912 0.099835 0.387135 O\n0.099835 0.513912 0.612865 O\n0.240874 0.240874 0.000000 O\n0.486088 0.900165 0.887135 O\n0.900165 0.486088 0.112865 O\n0.150696 0.849304 0.250000 O\n0.759126 0.759126 0.500000 O\n0.849304 0.150696 0.750000 O\n",
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"formula_full": "Si4 O8",
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{
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"structure_string": "Pt1 N2 Cl6\n1.0\n0.000000 4.811901 4.811901\n4.811901 0.000000 4.811901\n4.811901 4.811901 0.000000\nPt N Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.759432 0.759432 0.240568 Cl\n0.240568 0.759432 0.240568 Cl\n0.759432 0.240568 0.240568 Cl\n0.240568 0.240568 0.759432 Cl\n0.759432 0.240568 0.759432 Cl\n0.240568 0.759432 0.759432 Cl\n",
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{
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"structure_string": "Zn8 Ir2 N8\n1.0\n5.538715 0.142178 -0.340474\n2.161792 5.349010 0.511313\n1.060131 3.323042 8.152806\nZn Ir N\n8 2 8\ndirect\n0.813570 0.627524 0.255560 Zn\n0.186430 0.372476 0.744440 Zn\n0.737335 0.257138 0.002650 Zn\n0.262665 0.742862 0.997350 Zn\n0.629448 0.582588 0.600016 Zn\n0.370552 0.417412 0.399984 Zn\n0.154492 0.951489 0.633730 Zn\n0.845508 0.048511 0.366270 Zn\n0.750602 0.860421 0.810989 Ir\n0.249398 0.139579 0.189011 Ir\n0.890700 0.746557 0.614137 N\n0.109300 0.253443 0.385863 N\n0.846004 0.860006 0.008965 N\n0.153996 0.139994 0.991035 N\n0.502544 0.682739 0.809044 N\n0.497456 0.317261 0.190956 N\n0.481324 0.748346 0.346400 N\n0.518676 0.251654 0.653600 N\n",
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{
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"structure_string": "Mg8 Si12\n1.0\n4.539229 0.000000 0.000000\n-2.189579 5.014300 0.000000\n-2.014640 -1.349105 15.273046\nMg Si\n8 12\ndirect\n0.724197 0.608974 0.738104 Mg\n0.855424 0.378995 0.234739 Mg\n0.982922 0.937224 0.931818 Mg\n0.580745 0.991656 0.063294 Mg\n0.568436 0.785626 0.254288 Mg\n0.046784 0.233487 0.764499 Mg\n0.867620 0.219678 0.426244 Mg\n0.793647 0.906117 0.573840 Mg\n0.285236 0.523711 0.942079 Si\n0.305032 0.391079 0.105477 Si\n0.669813 0.320249 0.897849 Si\n0.867597 0.563290 0.057425 Si\n0.267020 0.109662 0.326892 Si\n0.390457 0.000069 0.675202 Si\n0.534099 0.559698 0.411082 Si\n0.493940 0.321867 0.556433 Si\n0.153816 0.790373 0.440190 Si\n0.108727 0.532452 0.602981 Si\n0.389881 0.861065 0.829757 Si\n0.114455 0.964795 0.167905 Si\n",
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{
"id": "mp-26394",
"created_at": "2022-09-04T14:40:41.744652Z",
"structure_string": "Mn16 P12 O48\n1.0\n6.319502 0.000000 0.000000\n0.000000 9.998644 0.000000\n0.000000 0.000000 15.219651\nMn P O\n16 12 48\ndirect\n0.855087 0.566152 0.381658 Mn\n0.855087 0.566152 0.118342 Mn\n0.833905 0.159917 0.397015 Mn\n0.833905 0.159917 0.102985 Mn\n0.666095 0.659917 0.897015 Mn\n0.666095 0.659917 0.602985 Mn\n0.644913 0.066152 0.881658 Mn\n0.644913 0.066152 0.618342 Mn\n0.355087 0.933848 0.381658 Mn\n0.355087 0.933848 0.118342 Mn\n0.333905 0.340083 0.397015 Mn\n0.333905 0.340083 0.102985 Mn\n0.166095 0.840083 0.897015 Mn\n0.166095 0.840083 0.602985 Mn\n0.144913 0.433848 0.881658 Mn\n0.144913 0.433848 0.618342 Mn\n0.012381 0.402615 0.250000 P\n0.147764 0.135014 0.567196 P\n0.147764 0.135014 0.932804 P\n0.352236 0.635014 0.067196 P\n0.352236 0.635014 0.432804 P\n0.487619 0.902615 0.750000 P\n0.512381 0.097385 0.250000 P\n0.647764 0.364986 0.567196 P\n0.647764 0.364986 0.932804 P\n0.852236 0.864986 0.067196 P\n0.852236 0.864986 0.432804 P\n0.987619 0.597385 0.750000 P\n0.895523 0.789206 0.521133 O\n0.895523 0.789206 0.978867 O\n0.909593 0.354000 0.162351 O\n0.836308 0.467274 0.940179 O\n0.836308 0.467274 0.559821 O\n0.803497 0.759343 0.362918 O\n0.803497 0.759343 0.137082 O\n0.748487 0.627214 0.750000 O\n0.751513 0.127214 0.250000 O\n0.696503 0.259343 0.862918 O\n0.696503 0.259343 0.637082 O\n0.663692 0.967274 0.440179 O\n0.961463 0.040191 0.906788 O\n0.961463 0.040191 0.593212 O\n0.960695 0.555388 0.250000 O\n0.909593 0.354000 0.337649 O\n0.038537 0.959809 0.093212 O\n0.038537 0.959809 0.406788 O\n0.039305 0.444612 0.750000 O\n0.090407 0.646000 0.662351 O\n0.090407 0.646000 0.837649 O\n0.104477 0.210794 0.021133 O\n0.104477 0.210794 0.478867 O\n0.163692 0.532726 0.059821 O\n0.163692 0.532726 0.440179 O\n0.196503 0.240657 0.637082 O\n0.196503 0.240657 0.862918 O\n0.251513 0.372786 0.250000 O\n0.248487 0.872786 0.750000 O\n0.663692 0.967274 0.059821 O\n0.303497 0.740657 0.362918 O\n0.336308 0.032726 0.559821 O\n0.336308 0.032726 0.940179 O\n0.395523 0.710794 0.521133 O\n0.395523 0.710794 0.978867 O\n0.409593 0.146000 0.162351 O\n0.409593 0.146000 0.337649 O\n0.460695 0.944612 0.250000 O\n0.461463 0.459809 0.593212 O\n0.461463 0.459809 0.906788 O\n0.538537 0.540191 0.093212 O\n0.538537 0.540191 0.406788 O\n0.539305 0.055388 0.750000 O\n0.590407 0.854000 0.662351 O\n0.590407 0.854000 0.837649 O\n0.604477 0.289206 0.021133 O\n0.604477 0.289206 0.478867 O\n0.303497 0.740657 0.137082 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.4856574852371423,
"density_atomic": 0.079028718052951,
"volume": 961.6757284241698,
"volume_molar": 7.620192897428795,
"formula_full": "Mn16 P12 O48",
"formula_reduced": "Mn4(PO4)3",
"formula_anonymous": "A3B4C12",
"energy": -635.37406368,
"energy_per_atom": -8.360185048421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.71006368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.9986362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.333000Z",
"spacegroup": 62
}
]
}