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{
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"results": [
{
"id": "mp-1246448",
"created_at": "2022-09-04T14:40:52.083038Z",
"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",
"nsites": 14,
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"volume": 295.42063326542336,
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"formula_full": "Sr6 Mo2 N6",
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"spacegroup": 176
},
{
"id": "mp-1188229",
"created_at": "2022-09-04T14:40:52.083939Z",
"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",
"nsites": 16,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Bi-P-Pb",
"density": 8.597776467428108,
"density_atomic": 0.03165076231471157,
"volume": 505.51705013951755,
"volume_molar": 19.026842703250953,
"formula_full": "Bi4 P4 Pb8",
"formula_reduced": "BiPPb2",
"formula_anonymous": "ABC2",
"energy": -64.18206693,
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"updated_at": "2021-11-28T01:34:59.728000Z",
"spacegroup": 62
},
{
"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",
"nsites": 10,
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"elements": [
"Na",
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"Bi",
"W",
"O"
],
"chemical_system": "Bi-Na-O-Sr-W",
"density": 6.467612027316619,
"density_atomic": 0.06497688293966165,
"volume": 153.90088824799622,
"volume_molar": 9.268128121184631,
"formula_full": "Na1 Sr1 Bi1 W1 O6",
"formula_reduced": "NaSrBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -71.93177744,
"energy_per_atom": -7.193177744000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.248000Z",
"spacegroup": 216
},
{
"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",
"nsites": 26,
"nelements": 4,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Ca-Nb-O-Sn",
"density": 4.439077449608576,
"density_atomic": 0.06778689136448396,
"volume": 383.5549835173937,
"volume_molar": 8.883931153620093,
"formula_full": "Ca4 Nb4 Sn2 O16",
"formula_reduced": "Ca2Nb2SnO8",
"formula_anonymous": "AB2C2D8",
"energy": -212.31287203,
"energy_per_atom": -8.165879693461537,
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"updated_at": "2021-11-28T01:35:02.313000Z",
"spacegroup": 15
},
{
"id": "mp-557118",
"created_at": "2022-09-04T14:40:52.095005Z",
"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",
"nsites": 12,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 2.3222860599922055,
"density_atomic": 0.06982755999366805,
"volume": 171.8519163649447,
"volume_molar": 8.62430358521204,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -100.25056065,
"energy_per_atom": -8.3542133875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.116000Z",
"spacegroup": 20
},
{
"id": "mp-726178",
"created_at": "2022-09-04T14:40:52.096121Z",
"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",
"nsites": 9,
"nelements": 3,
"elements": [
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-N-Pt",
"density": 3.247667980106288,
"density_atomic": 0.04038894071258925,
"volume": 222.8332766646365,
"volume_molar": 14.910370645405159,
"formula_full": "Pt1 N2 Cl6",
"formula_reduced": "Pt(NCl3)2",
"formula_anonymous": "AB2C6",
"energy": -27.88755082,
"energy_per_atom": -3.098616757777778,
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"updated_at": "2021-11-28T01:35:14.724000Z",
"spacegroup": 225
},
{
"id": "mp-1246152",
"created_at": "2022-09-04T14:40:52.098362Z",
"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",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ir",
"N"
],
"chemical_system": "Ir-N-Zn",
"density": 7.388561911426022,
"density_atomic": 0.07853902797083312,
"volume": 229.18541857539444,
"volume_molar": 7.6677047266696885,
"formula_full": "Zn8 Ir2 N8",
"formula_reduced": "Zn4IrN4",
"formula_anonymous": "AB4C4",
"energy": -89.74263164,
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"spacegroup": 2
},
{
"id": "mp-1073061",
"created_at": "2022-09-04T14:40:52.103030Z",
"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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"elements": [
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"density": 2.5386715558721065,
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"volume": 347.63065491016795,
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"formula_full": "Mg8 Si12",
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"updated_at": "2021-11-28T01:34:57.271000Z",
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{
"id": "mp-1048100",
"created_at": "2022-09-04T14:40:52.105140Z",
"structure_string": "Ba2 Tl2 Bi4 O12\n1.0\n3.990118 0.003057 -0.366806\n-0.030779 3.992322 -0.367261\n0.197569 0.196659 23.966997\nBa Tl Bi O\n2 2 4 12\ndirect\n0.164927 0.164979 0.330319 Ba\n0.835101 0.835108 0.669805 Ba\n0.726251 0.726641 0.452290 Tl\n0.274027 0.274081 0.547645 Tl\n0.533306 0.533324 0.067062 Bi\n0.393666 0.393774 0.787772 Bi\n0.606152 0.606230 0.212041 Bi\n0.466869 0.466875 0.933297 Bi\n0.373495 0.873472 0.747026 O\n0.547065 0.047050 0.094690 O\n0.230713 0.229989 0.461291 O\n0.953066 0.453005 0.905497 O\n0.769003 0.768854 0.538343 O\n0.126430 0.626455 0.252835 O\n0.626322 0.126491 0.252747 O\n0.315994 0.316080 0.631802 O\n0.873408 0.373520 0.746996 O\n0.047377 0.547484 0.095419 O\n0.452863 0.952921 0.905228 O\n0.683962 0.683667 0.367894 O\n",
"nsites": 20,
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"elements": [
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"Tl",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Tl",
"density": 7.431867264113793,
"density_atomic": 0.05230507269423694,
"volume": 382.3720906940568,
"volume_molar": 11.51349276427548,
"formula_full": "Ba2 Tl2 Bi4 O12",
"formula_reduced": "BaTl(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -114.41770809000002,
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"spacegroup": 139
},
{
"id": "mp-1233457",
"created_at": "2022-09-04T14:40:43.982946Z",
"structure_string": "Sr4 Mg1 Mn2 Ga2 O10\n1.0\n0.175335 -0.425999 6.528995\n-0.271764 6.087000 -0.435873\n-7.962259 3.218158 2.780046\nSr Mg Mn Ga O\n4 1 2 2 10\ndirect\n0.188594 0.632420 0.781488 Sr\n0.773213 0.393567 0.218226 Sr\n0.765032 0.076724 0.743419 Sr\n0.391264 0.930609 0.209938 Sr\n0.306191 0.476328 0.145783 Mg\n0.622795 0.488578 0.878281 Mn\n0.011361 0.018279 0.029585 Mn\n0.634290 0.698936 0.478018 Ga\n0.334163 0.278425 0.537298 Ga\n0.287489 0.292246 0.005632 O\n0.118797 0.698166 0.123034 O\n0.838408 0.293872 0.924232 O\n0.613463 0.693067 0.023646 O\n0.619826 0.758391 0.664829 O\n0.345605 0.231143 0.344521 O\n0.134797 0.040739 0.736345 O\n0.765243 0.953338 0.269490 O\n0.320099 0.604314 0.503134 O\n0.643657 0.369429 0.518814 O\n",
"nsites": 19,
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"elements": [
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],
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"volume": 312.13860698012843,
"volume_molar": 9.893382251919222,
"formula_full": "Sr4 Mg1 Mn2 Ga2 O10",
"formula_reduced": "Sr4MgMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -131.55145836,
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"spacegroup": 1
},
{
"id": "mp-1519536",
"created_at": "2022-09-04T14:40:44.007808Z",
"structure_string": "Sr1 Mn1 Bi1 Sb1 O6\n1.0\n-0.000000 -4.065598 -4.065598\n4.065598 -0.000000 -4.065598\n4.065598 -4.065598 0.000000\nSr Mn Bi Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Bi\n0.500000 0.500000 0.500000 Sb\n0.743962 0.256038 0.256038 O\n0.256038 0.743962 0.743962 O\n0.743962 0.256038 0.743962 O\n0.256038 0.743962 0.256038 O\n0.743962 0.743962 0.256038 O\n0.256038 0.256038 0.743962 O\n",
"nsites": 10,
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"elements": [
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"Sb",
"O"
],
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"density": 7.0336872045414545,
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"volume": 134.40124689168923,
"volume_molar": 8.09383227101265,
"formula_full": "Sr1 Mn1 Bi1 Sb1 O6",
"formula_reduced": "SrMnBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -68.9157149,
"energy_per_atom": -6.89157149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -63.1257149,
"band_gap": 0.0019,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999043,
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"updated_at": "2021-11-28T01:35:08.819000Z",
"spacegroup": 216
},
{
"id": "mp-1179087",
"created_at": "2022-09-04T14:40:44.008177Z",
"structure_string": "Te2 C4 N8 O16\n1.0\n4.063162 7.868178 0.000000\n-4.063162 7.868178 0.000000\n0.000000 6.005908 8.410950\nTe C N O\n2 4 8 16\ndirect\n0.397226 0.602774 0.750000 Te\n0.602774 0.397226 0.250000 Te\n0.888553 0.825914 0.006987 C\n0.174086 0.111447 0.493013 C\n0.111447 0.174086 0.993013 C\n0.825914 0.888553 0.506987 C\n0.721362 0.987407 0.013164 N\n0.012593 0.278638 0.486836 N\n0.278638 0.012593 0.986836 N\n0.987407 0.721362 0.513164 N\n0.025493 0.696424 0.067781 N\n0.303576 0.974507 0.432219 N\n0.974507 0.303576 0.932219 N\n0.696424 0.025493 0.567781 N\n0.175321 0.547211 0.033339 O\n0.452789 0.824679 0.466661 O\n0.824679 0.452789 0.966661 O\n0.547211 0.175321 0.533339 O\n0.167314 0.659956 0.730396 O\n0.340044 0.832686 0.769604 O\n0.832686 0.340044 0.269604 O\n0.659956 0.167314 0.230396 O\n0.465630 0.364788 0.737682 O\n0.635212 0.534370 0.762318 O\n0.534370 0.635212 0.262318 O\n0.364788 0.465630 0.237682 O\n0.806715 0.873657 0.900902 O\n0.126343 0.193285 0.599098 O\n0.193285 0.126343 0.099098 O\n0.873657 0.806715 0.400902 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Te",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Te",
"density": 2.0727352985700325,
"density_atomic": 0.05578377407625018,
"volume": 537.7907912611533,
"volume_molar": 10.795506148021477,
"formula_full": "Te2 C4 N8 O16",
"formula_reduced": "TeC2(NO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -182.02413905,
"energy_per_atom": -6.067471301666667,
"energy_above_hull": null,
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"energy_uncorrected": -171.03213905,
"band_gap": 0.2203999999999999,
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"is_magnetic": true,
"total_magnetization": 12.0186729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.777000Z",
"spacegroup": 15
}
]
}