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{
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{
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{
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"structure_string": "Re2 N2 O8\n1.0\n-3.130068 3.130068 6.957060\n3.130068 -3.130068 6.957060\n3.130068 3.130068 -6.957060\nRe N O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.725060 0.819302 0.690318 O\n0.128984 0.034742 0.309682 O\n0.621016 0.215258 0.190318 O\n0.024940 0.430698 0.809682 O\n0.180698 0.871016 0.905758 O\n0.965258 0.274940 0.094242 O\n0.784742 0.975060 0.405758 O\n0.569302 0.378984 0.594242 O\n",
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{
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{
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"structure_string": "Cr1 Ga2 S4\n1.0\n1.850064 -3.204405 0.000000\n1.850064 3.204405 0.000000\n0.000000 0.000000 12.089478\nCr Ga S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.707337 Ga\n0.666667 0.333333 0.292663 Ga\n0.333333 0.666667 0.896344 S\n0.666667 0.333333 0.103656 S\n0.333333 0.666667 0.375324 S\n0.666667 0.333333 0.624676 S\n",
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{
"id": "mp-1045535",
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"structure_string": "V4 Zn2 O8\n1.0\n-3.043558 3.073993 4.185641\n3.043558 -3.073993 4.185641\n3.043558 3.073993 -4.185641\nV Zn O\n4 2 8\ndirect\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.720955 0.753841 0.967113 O\n0.745272 0.239795 0.994523 O\n0.286728 0.753841 0.532887 O\n0.254728 0.249251 0.494523 O\n0.713272 0.246159 0.467113 O\n0.254728 0.760205 0.005477 O\n0.745272 0.750749 0.505477 O\n0.279045 0.246159 0.032887 O\n",
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{
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"structure_string": "Cr4 N4\n1.0\n-2.073181 2.073354 0.000011\n0.000002 0.000048 8.269306\n2.073549 2.073721 0.000012\nCr N\n4 4\ndirect\n0.500262 0.740136 0.500265 Cr\n0.000114 0.009959 0.000121 Cr\n0.500063 0.240079 0.500056 Cr\n0.999921 0.509900 0.999916 Cr\n0.999844 0.757539 0.999838 N\n0.499743 0.992322 0.499740 N\n0.000071 0.257561 0.000076 N\n0.499982 0.492504 0.499988 N\n",
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{
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"structure_string": "Cs1 Mn1 Cr1 C6 N6\n1.0\n0.000000 5.418593 5.418593\n5.418593 0.000000 5.418593\n5.418593 5.418593 0.000000\nCs Mn Cr C N\n1 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Cr\n0.311529 0.688471 0.311529 C\n0.688471 0.311529 0.311529 C\n0.311529 0.688471 0.688471 C\n0.688471 0.311529 0.688471 C\n0.311529 0.311529 0.688471 C\n0.688471 0.688471 0.311529 C\n0.203239 0.796761 0.203239 N\n0.796761 0.203239 0.203239 N\n0.203239 0.796761 0.796761 N\n0.796761 0.203239 0.796761 N\n0.203239 0.203239 0.796761 N\n0.796761 0.796761 0.203239 N\n",
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{
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"structure_string": "Zn12 P8 O48\n1.0\n5.412407 0.000000 0.000000\n0.000000 11.123017 0.000000\n0.000000 0.000000 18.507271\nZn P O\n12 8 48\ndirect\n0.173596 0.814159 0.250000 Zn\n0.326404 0.314159 0.250000 Zn\n0.826404 0.185841 0.750000 Zn\n0.673596 0.685841 0.750000 Zn\n0.216544 0.653723 0.996676 Zn\n0.283456 0.153723 0.503324 Zn\n0.783456 0.346277 0.496676 Zn\n0.716544 0.846277 0.003324 Zn\n0.783456 0.346277 0.003324 Zn\n0.716544 0.846277 0.496676 Zn\n0.216544 0.653723 0.503324 Zn\n0.283456 0.153723 0.996676 Zn\n0.231207 0.899625 0.085224 P\n0.268793 0.399625 0.414776 P\n0.768793 0.100375 0.585224 P\n0.731207 0.600375 0.914776 P\n0.768793 0.100375 0.914776 P\n0.731207 0.600375 0.585224 P\n0.231207 0.899625 0.414776 P\n0.268793 0.399625 0.085224 P\n0.366018 0.809648 0.031330 O\n0.133982 0.309648 0.468670 O\n0.633982 0.190352 0.531330 O\n0.866018 0.690352 0.968670 O\n0.633982 0.190352 0.968670 O\n0.866018 0.690352 0.531330 O\n0.366018 0.809648 0.468670 O\n0.133982 0.309648 0.031330 O\n0.316063 0.027608 0.067420 O\n0.183937 0.527608 0.432580 O\n0.683937 0.972392 0.567420 O\n0.816063 0.472392 0.932580 O\n0.683937 0.972392 0.932580 O\n0.816063 0.472392 0.567420 O\n0.316063 0.027608 0.432580 O\n0.183937 0.527608 0.067420 O\n0.324843 0.872628 0.162358 O\n0.175157 0.372628 0.337642 O\n0.675157 0.127372 0.662358 O\n0.824843 0.627372 0.837642 O\n0.675157 0.127372 0.837642 O\n0.824843 0.627372 0.662358 O\n0.324843 0.872628 0.337642 O\n0.175157 0.372628 0.162358 O\n0.951057 0.880123 0.079779 O\n0.548943 0.380123 0.420221 O\n0.048943 0.119877 0.579779 O\n0.451057 0.619877 0.920221 O\n0.048943 0.119877 0.920221 O\n0.451057 0.619877 0.579779 O\n0.951057 0.880123 0.420221 O\n0.548943 0.380123 0.079779 O\n0.745603 0.618896 0.216744 O\n0.754397 0.118896 0.283256 O\n0.254397 0.381104 0.716744 O\n0.245603 0.881104 0.783256 O\n0.254397 0.381104 0.783256 O\n0.245603 0.881104 0.716744 O\n0.745603 0.618896 0.283256 O\n0.754397 0.118896 0.216744 O\n0.844362 0.874632 0.250000 O\n0.655638 0.374632 0.250000 O\n0.155638 0.125368 0.750000 O\n0.344362 0.625368 0.750000 O\n0.250187 0.647783 0.250000 O\n0.249813 0.147783 0.250000 O\n0.749813 0.352217 0.750000 O\n0.750187 0.852217 0.750000 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -373.57150242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.6265519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.460000Z",
"spacegroup": 62
},
{
"id": "mp-1249492",
"created_at": "2022-09-04T14:42:03.399626Z",
"structure_string": "Mg8 Fe8 Si12 O48\n1.0\n-5.811761 5.811761 5.846415\n5.811761 -5.811761 5.846415\n5.811761 5.811761 -5.846415\nMg Fe Si O\n8 8 12 48\ndirect\n0.625000 0.253818 0.128818 Mg\n0.125000 0.496182 0.871182 Mg\n0.003818 0.375000 0.128818 Mg\n0.246182 0.875000 0.871182 Mg\n0.125000 0.996182 0.371182 Mg\n0.625000 0.753818 0.628818 Mg\n0.746182 0.875000 0.371182 Mg\n0.503818 0.375000 0.628818 Mg\n0.375000 0.625000 0.250000 Fe\n0.375000 0.125000 0.250000 Fe\n0.875000 0.625000 0.250000 Fe\n0.875000 0.125000 0.250000 Fe\n0.875000 0.625000 0.750000 Fe\n0.375000 0.125000 0.750000 Fe\n0.875000 0.125000 0.750000 Fe\n0.375000 0.625000 0.750000 Fe\n0.750000 0.250000 0.500000 Si\n0.125000 0.750888 0.125888 Si\n0.249112 0.375000 0.374112 Si\n0.625000 0.999112 0.874112 Si\n0.749112 0.375000 0.874112 Si\n0.000888 0.875000 0.625888 Si\n0.250000 0.750000 0.500000 Si\n0.500888 0.875000 0.125888 Si\n0.500000 0.500000 0.000000 Si\n0.625000 0.499112 0.374112 Si\n0.125000 0.250888 0.625888 Si\n0.000000 0.000000 0.000000 Si\n0.565685 0.222024 0.454842 O\n0.982369 0.106939 0.434896 O\n0.577957 0.643061 0.375430 O\n0.498204 0.823461 0.263378 O\n0.751796 0.515173 0.825256 O\n0.972024 0.017183 0.156339 O\n0.860843 0.815685 0.843661 O\n0.297473 0.232369 0.375430 O\n0.265173 0.939917 0.263378 O\n0.856939 0.922043 0.624570 O\n0.984827 0.748204 0.174744 O\n0.393061 0.517631 0.565104 O\n0.676539 0.001796 0.736622 O\n0.573461 0.810083 0.825256 O\n0.952527 0.827957 0.434896 O\n0.482817 0.527976 0.843661 O\n0.672043 0.547473 0.565104 O\n0.684315 0.639157 0.156339 O\n0.689917 0.926539 0.174744 O\n0.767183 0.110843 0.545158 O\n0.277976 0.934315 0.545158 O\n0.267631 0.202527 0.624570 O\n0.560083 0.234827 0.736622 O\n0.389157 0.732817 0.454842 O\n0.184315 0.027976 0.045158 O\n0.767631 0.143061 0.065104 O\n0.172043 0.606939 0.124570 O\n0.251796 0.426539 0.236622 O\n0.998204 0.734827 0.674744 O\n0.777976 0.232817 0.343661 O\n0.889157 0.434315 0.656339 O\n0.452527 0.017631 0.124570 O\n0.484827 0.310083 0.236622 O\n0.893061 0.327957 0.875430 O\n0.765173 0.501796 0.325256 O\n0.356939 0.732369 0.934896 O\n0.073461 0.248204 0.763378 O\n0.176539 0.439917 0.674744 O\n0.797473 0.422043 0.065104 O\n0.267183 0.722024 0.656339 O\n0.077957 0.702527 0.934896 O\n0.065685 0.610843 0.343661 O\n0.060083 0.323461 0.325256 O\n0.982817 0.139157 0.954842 O\n0.472024 0.315685 0.954842 O\n0.482369 0.047473 0.875430 O\n0.189917 0.015173 0.763378 O\n0.360843 0.517183 0.045158 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.6709397882230563,
"density_atomic": 0.09621625931876807,
"volume": 789.8872865989225,
"volume_molar": 6.258963716359438,
"formula_full": "Mg8 Fe8 Si12 O48",
"formula_reduced": "Mg2Fe2(SiO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -572.36637172,
"energy_per_atom": -7.53113647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.34237172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0013987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.208000Z",
"spacegroup": 142
}
]
}