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{
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{
"id": "mp-1073308",
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"structure_string": "Mg4 Si6\n1.0\n4.258387 0.000000 0.000000\n1.686756 5.275372 0.000000\n1.114338 1.513470 8.283361\nMg Si\n4 6\ndirect\n0.344185 0.818774 0.926920 Mg\n0.655815 0.181226 0.073080 Mg\n0.727850 0.202762 0.698842 Mg\n0.272150 0.797238 0.301158 Mg\n0.452865 0.844812 0.611991 Si\n0.968531 0.385522 0.382569 Si\n0.031469 0.614478 0.617431 Si\n0.547135 0.155188 0.388009 Si\n0.128480 0.373848 0.890750 Si\n0.871520 0.626152 0.109250 Si\n",
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{
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{
"id": "mp-20472",
"created_at": "2022-09-04T14:42:26.573961Z",
"structure_string": "La4 Ru4 O12\n1.0\n5.476499 0.000000 0.000000\n0.000000 5.913106 0.000000\n0.000000 0.000000 7.924620\nLa Ru O\n4 4 12\ndirect\n0.020169 0.934929 0.750000 La\n0.520169 0.565071 0.250000 La\n0.479831 0.434929 0.750000 La\n0.979831 0.065071 0.250000 La\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.900783 0.534069 0.750000 O\n0.400783 0.965931 0.250000 O\n0.599217 0.034069 0.750000 O\n0.099217 0.465931 0.250000 O\n0.692085 0.299106 0.450059 O\n0.192085 0.200894 0.549941 O\n0.807915 0.799106 0.049941 O\n0.307915 0.700894 0.950059 O\n0.692085 0.299106 0.049941 O\n0.192085 0.200894 0.950059 O\n0.807915 0.799106 0.450059 O\n0.307915 0.700894 0.549941 O\n",
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"density": 7.453577075210139,
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"volume": 256.6239132497035,
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"formula_full": "La4 Ru4 O12",
"formula_reduced": "LaRuO3",
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"energy": -167.41924619,
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"spacegroup": 62
},
{
"id": "mp-1350912",
"created_at": "2022-09-04T14:42:26.598022Z",
"structure_string": "Mn16 O32\n1.0\n2.997059 4.937170 0.000000\n-2.997059 4.937170 0.000000\n0.000000 4.751620 18.998807\nMn O\n16 32\ndirect\n0.237024 0.756373 0.126003 Mn\n0.502483 0.502483 0.255107 Mn\n0.756373 0.237024 0.126003 Mn\n0.309438 0.309438 0.529653 Mn\n0.749522 0.254171 0.378911 Mn\n0.179970 0.179970 0.227457 Mn\n0.812312 0.812312 0.773977 Mn\n0.254171 0.749522 0.378911 Mn\n0.253628 0.756138 0.623923 Mn\n0.696601 0.696601 0.471210 Mn\n0.756138 0.253628 0.623923 Mn\n0.255722 0.744672 0.869119 Mn\n0.744672 0.255722 0.869119 Mn\n0.197600 0.197600 0.720503 Mn\n0.005622 0.005622 0.998754 Mn\n0.685390 0.685390 0.975290 Mn\n0.675103 0.119167 0.056019 O\n0.901054 0.901054 0.176186 O\n0.119167 0.675103 0.056019 O\n0.106495 0.106495 0.072023 O\n0.390477 0.390477 0.182152 O\n0.172995 0.625879 0.311683 O\n0.382522 0.840100 0.193272 O\n0.397726 0.397726 0.435418 O\n0.625879 0.172995 0.311683 O\n0.598789 0.598789 0.073674 O\n0.605875 0.605875 0.325481 O\n0.840100 0.382522 0.193272 O\n0.615351 0.141932 0.561101 O\n0.888900 0.888900 0.428720 O\n0.872901 0.394517 0.440104 O\n0.898289 0.898289 0.678053 O\n0.141932 0.615351 0.561101 O\n0.108203 0.108203 0.329496 O\n0.118381 0.118381 0.571226 O\n0.394517 0.872901 0.440104 O\n0.391441 0.391441 0.676553 O\n0.108946 0.630698 0.809127 O\n0.367394 0.894684 0.687034 O\n0.400379 0.400379 0.914968 O\n0.630698 0.108946 0.809127 O\n0.610820 0.610820 0.568251 O\n0.617120 0.617120 0.820429 O\n0.894684 0.367394 0.687034 O\n0.894234 0.894234 0.927190 O\n0.877515 0.341971 0.938718 O\n0.105612 0.105612 0.814152 O\n0.341971 0.877515 0.938718 O\n",
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"elements": [
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"chemical_system": "Mn-O",
"density": 4.108121265524473,
"density_atomic": 0.08537122963924174,
"volume": 562.2503061375178,
"volume_molar": 7.054063512319217,
"formula_full": "Mn16 O32",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -379.78664753,
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"updated_at": "2021-11-28T01:35:48.710000Z",
"spacegroup": 8
},
{
"id": "mp-1096657",
"created_at": "2022-09-04T14:42:26.602043Z",
"structure_string": "Y2 Rh1 Au1\n1.0\n-5.306661 6.043177 8.543913\n5.306661 -6.043177 8.543913\n5.306661 6.043177 -8.543913\nY Rh Au\n2 1 1\ndirect\n0.000000 0.229412 0.229412 Y\n0.000000 0.770588 0.770588 Y\n0.000000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Au\n",
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"elements": [
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"density": 0.7237458959450102,
"density_atomic": 0.003649694583915719,
"volume": 1095.9821179635371,
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"formula_full": "Y2 Rh1 Au1",
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"updated_at": "2021-11-28T01:35:46.595000Z",
"spacegroup": 71
},
{
"id": "mp-505011",
"created_at": "2022-09-04T14:42:20.747842Z",
"structure_string": "Y4 Co20 P12\n1.0\n3.649913 0.000000 0.000000\n0.000000 10.275131 0.000000\n0.000000 0.000000 11.740687\nY Co P\n4 20 12\ndirect\n0.250000 0.917001 0.202830 Y\n0.750000 0.082999 0.797170 Y\n0.750000 0.417001 0.297170 Y\n0.250000 0.582999 0.702830 Y\n0.250000 0.784324 0.490825 Co\n0.750000 0.215676 0.509175 Co\n0.750000 0.284324 0.009175 Co\n0.250000 0.715676 0.990825 Co\n0.250000 0.093330 0.988171 Co\n0.750000 0.906670 0.011829 Co\n0.750000 0.593330 0.511829 Co\n0.250000 0.406670 0.488171 Co\n0.250000 0.278850 0.676604 Co\n0.750000 0.721150 0.323396 Co\n0.750000 0.778850 0.823396 Co\n0.250000 0.221150 0.176604 Co\n0.250000 0.617548 0.198386 Co\n0.750000 0.382452 0.801614 Co\n0.750000 0.117548 0.301614 Co\n0.250000 0.882452 0.698386 Co\n0.250000 0.032379 0.431929 Co\n0.750000 0.967621 0.568071 Co\n0.750000 0.532379 0.068071 Co\n0.250000 0.467621 0.931929 Co\n0.250000 0.081530 0.611765 P\n0.750000 0.918470 0.388235 P\n0.750000 0.581530 0.888235 P\n0.250000 0.418470 0.111765 P\n0.250000 0.229132 0.370319 P\n0.750000 0.770868 0.629681 P\n0.750000 0.729132 0.129681 P\n0.250000 0.270868 0.870319 P\n0.250000 0.897736 0.891449 P\n0.750000 0.102264 0.108551 P\n0.750000 0.397736 0.608551 P\n0.250000 0.602264 0.391449 P\n",
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"density": 7.18790493423592,
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"volume": 440.314908458304,
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"formula_full": "Y4 Co20 P12",
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"spacegroup": 62
},
{
"id": "mp-975424",
"created_at": "2022-09-04T14:42:26.490156Z",
"structure_string": "Rb1 Mg16 Al12\n1.0\n5.332313 -7.569001 0.000000\n5.332313 7.569001 0.000000\n-5.411574 0.000000 7.512537\nRb Mg Al\n1 16 12\ndirect\n0.628063 0.628063 0.628063 Rb\n0.346166 0.001929 0.001929 Mg\n0.714858 0.384648 0.384648 Mg\n0.285889 0.686885 0.686885 Mg\n0.999780 0.604187 0.316380 Mg\n0.604187 0.316380 0.999780 Mg\n0.384648 0.714858 0.384648 Mg\n0.001929 0.346166 0.001929 Mg\n0.316380 0.999780 0.604187 Mg\n0.686885 0.686885 0.285889 Mg\n0.686885 0.285889 0.686885 Mg\n0.316380 0.604187 0.999780 Mg\n0.001929 0.001929 0.346166 Mg\n0.384648 0.384648 0.714858 Mg\n0.604187 0.999780 0.316380 Mg\n0.999780 0.316380 0.604187 Mg\n0.004628 0.004628 0.004628 Mg\n0.176771 0.364209 0.364209 Al\n0.010948 0.819559 0.637067 Al\n0.364209 0.364209 0.176771 Al\n0.637067 0.010948 0.819559 Al\n0.185371 0.185371 0.821706 Al\n0.819559 0.010948 0.637067 Al\n0.819559 0.637067 0.010948 Al\n0.185371 0.821706 0.185371 Al\n0.637067 0.819559 0.010948 Al\n0.364209 0.176771 0.364209 Al\n0.010948 0.637067 0.819559 Al\n0.821706 0.185371 0.185371 Al\n",
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{
"id": "mp-1245698",
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"structure_string": "Zn4 Cr4 N8\n1.0\n5.545738 0.000000 0.000000\n0.000000 6.374528 0.000000\n0.000000 0.000000 5.232644\nZn Cr N\n4 4 8\ndirect\n0.588902 0.878884 0.001752 Zn\n0.411098 0.121116 0.501752 Zn\n0.911098 0.378884 0.501752 Zn\n0.088902 0.621116 0.001752 Zn\n0.574997 0.373116 0.998372 Cr\n0.425003 0.626884 0.498372 Cr\n0.925003 0.873116 0.498372 Cr\n0.074997 0.126884 0.998372 Cr\n0.565763 0.388830 0.355731 N\n0.434237 0.611170 0.855731 N\n0.934237 0.888830 0.855731 N\n0.065763 0.111170 0.355731 N\n0.603147 0.859888 0.394145 N\n0.396853 0.140112 0.894145 N\n0.896853 0.359888 0.894145 N\n0.103147 0.640112 0.394145 N\n",
"nsites": 16,
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"volume": 184.98161637145813,
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"formula_full": "Zn4 Cr4 N8",
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"spacegroup": 33
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{
"id": "mp-1017132",
"created_at": "2022-09-04T14:42:26.504856Z",
"structure_string": "Hf2 Mg12 Sb2\n1.0\n5.323906 0.000000 0.000000\n0.000000 6.074044 0.000000\n0.000000 0.000000 11.174742\nHf Mg Sb\n2 12 2\ndirect\n0.500000 0.500000 0.169343 Hf\n0.500000 0.000000 0.669343 Hf\n0.500000 0.252085 0.417386 Mg\n0.500000 0.747915 0.417386 Mg\n0.000000 0.743120 0.081494 Mg\n0.000000 0.256880 0.081494 Mg\n0.000000 0.000000 0.335355 Mg\n0.000000 0.500000 0.330173 Mg\n0.500000 0.752085 0.917386 Mg\n0.500000 0.247915 0.917386 Mg\n0.000000 0.243120 0.581494 Mg\n0.000000 0.756880 0.581494 Mg\n0.000000 0.500000 0.835355 Mg\n0.000000 0.000000 0.830173 Mg\n0.500000 0.000000 0.167365 Sb\n0.500000 0.500000 0.667365 Sb\n",
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"volume": 361.3647760203419,
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{
"id": "mp-20456",
"created_at": "2022-09-04T14:42:20.742283Z",
"structure_string": "Co6 Se8\n1.0\n0.000000 4.926594 4.926594\n4.926594 0.000000 4.926594\n4.926594 4.926594 0.000000\nCo Se\n6 8\ndirect\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.882492 0.882492 0.882492 Se\n0.897476 0.367508 0.367508 Se\n0.367508 0.897476 0.367508 Se\n0.367508 0.367508 0.897476 Se\n0.882492 0.352524 0.882492 Se\n0.882492 0.882492 0.352524 Se\n0.352524 0.882492 0.882492 Se\n0.367508 0.367508 0.367508 Se\n",
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"formula_full": "Co6 Se8",
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{
"id": "mp-1187854",
"created_at": "2022-09-04T14:42:26.508057Z",
"structure_string": "Yb1 Gd1 Zn2\n1.0\n3.492069 3.442844 0.000000\n-3.492069 3.442844 0.000000\n0.000000 3.393054 3.577371\nYb Gd Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.500000 Gd\n0.749951 0.250049 0.000000 Zn\n0.250049 0.749951 0.000000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Gd",
"Zn"
],
"chemical_system": "Gd-Yb-Zn",
"density": 8.90138562256508,
"density_atomic": 0.046501381191956785,
"volume": 86.01895035091708,
"volume_molar": 12.950455676016853,
"formula_full": "Yb1 Gd1 Zn2",
"formula_reduced": "YbGdZn2",
"formula_anonymous": "ABC2",
"energy": -19.41637167,
"energy_per_atom": -4.8540929175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.41637167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1487232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.155000Z",
"spacegroup": 225
},
{
"id": "mp-705563",
"created_at": "2022-09-04T14:42:20.739095Z",
"structure_string": "Co29 O40\n1.0\n8.337371 0.000000 0.000000\n4.137413 9.322291 0.000000\n4.159263 0.069619 9.366251\nCo O\n29 40\ndirect\n0.171225 0.550578 0.858323 Co\n0.900125 0.905110 0.801959 Co\n0.501820 0.000605 0.997340 Co\n0.572633 0.955086 0.648631 Co\n0.199328 0.205879 0.900172 Co\n0.300262 0.300430 0.598057 Co\n0.897890 0.395331 0.805190 Co\n0.697538 0.697896 0.897496 Co\n0.977924 0.345100 0.450441 Co\n0.596672 0.599576 0.701277 Co\n0.694398 0.700529 0.400887 Co\n0.218855 0.857185 0.949261 Co\n0.306005 0.801136 0.597991 Co\n0.102270 0.103833 0.697444 Co\n0.375568 0.748166 0.247104 Co\n0.998929 0.001069 0.500098 Co\n0.625884 0.249130 0.750689 Co\n0.102034 0.100075 0.199303 Co\n0.703068 0.196851 0.399832 Co\n0.503608 0.499085 0.501644 Co\n0.405465 0.392464 0.295594 Co\n0.498599 0.493583 0.003805 Co\n0.027712 0.650670 0.546970 Co\n0.095663 0.600489 0.201757 Co\n0.899580 0.904617 0.289348 Co\n0.796966 0.799987 0.095997 Co\n0.429867 0.051001 0.343901 Co\n0.298401 0.300176 0.102259 Co\n0.828521 0.448386 0.150886 Co\n0.928700 0.713013 0.911142 O\n0.741404 0.973946 0.995760 O\n0.649742 0.899897 0.811635 O\n0.428213 0.209118 0.915552 O\n0.328283 0.116601 0.693384 O\n0.981153 0.198085 0.870973 O\n0.149318 0.390133 0.797568 O\n0.063761 0.290689 0.609399 O\n0.742884 0.499410 0.991518 O\n0.649600 0.411081 0.804745 O\n0.841108 0.594458 0.713039 O\n0.459655 0.688997 0.902826 O\n0.736846 0.508074 0.503435 O\n0.359315 0.602860 0.692230 O\n0.552811 0.790458 0.594657 O\n0.452842 0.694050 0.410616 O\n0.145613 0.916660 0.783607 O\n0.043662 0.820924 0.603665 O\n0.232299 0.005565 0.513479 O\n0.878599 0.095059 0.699471 O\n0.137999 0.914335 0.300427 O\n0.761261 0.011069 0.488289 O\n0.939231 0.184427 0.403663 O\n0.851340 0.099226 0.227047 O\n0.549251 0.294462 0.583213 O\n0.474593 0.204447 0.397747 O\n0.647249 0.385414 0.314337 O\n0.270069 0.480283 0.495993 O\n0.515383 0.316316 0.106001 O\n0.167663 0.391261 0.286820 O\n0.331610 0.590271 0.200632 O\n0.241658 0.494458 0.025766 O\n0.948236 0.707803 0.380836 O\n0.857776 0.616200 0.198230 O\n0.017339 0.807947 0.102100 O\n0.667527 0.884704 0.282261 O\n0.575851 0.793006 0.089728 O\n0.350578 0.106397 0.180580 O\n0.261332 0.014029 0.001134 O\n0.071899 0.287316 0.099929 O\n",
"nsites": 69,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 5.358234126387961,
"density_atomic": 0.09478323250603811,
"volume": 727.9768602068345,
"volume_molar": 6.353592930707826,
"formula_full": "Co29 O40",
"formula_reduced": "Co29O40",
"formula_anonymous": "A29B40",
"energy": -486.30192632,
"energy_per_atom": -7.047854004637681,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.31992632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.0019955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.138000Z",
"spacegroup": 1
}
]
}