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{
"id": "mp-1181766",
"created_at": "2022-09-04T14:47:12.770840Z",
"structure_string": "Fe8 O16\n1.0\n2.941738 0.000000 0.000000\n0.000000 10.164853 0.000000\n0.000000 0.051819 10.355669\nFe O\n8 16\ndirect\n0.000000 0.836151 0.658564 Fe\n0.000000 0.644771 0.175310 Fe\n0.500000 0.327804 0.137445 Fe\n0.500000 0.157099 0.656123 Fe\n0.000000 0.163849 0.341436 Fe\n0.000000 0.355229 0.824690 Fe\n0.500000 0.672196 0.862555 Fe\n0.500000 0.842901 0.343877 Fe\n0.000000 0.794351 0.857821 O\n0.000000 0.549178 0.848496 O\n0.000000 0.840585 0.223762 O\n0.000000 0.833766 0.464158 O\n0.500000 0.285736 0.334003 O\n0.500000 0.041432 0.335597 O\n0.500000 0.357133 0.704420 O\n0.500000 0.334497 0.945173 O\n0.000000 0.205649 0.142179 O\n0.000000 0.450822 0.151504 O\n0.000000 0.159415 0.776238 O\n0.000000 0.166234 0.535842 O\n0.500000 0.714264 0.665997 O\n0.500000 0.958568 0.664403 O\n0.500000 0.642867 0.295580 O\n0.500000 0.665503 0.054827 O\n",
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{
"id": "mp-753638",
"created_at": "2022-09-04T14:47:12.903353Z",
"structure_string": "Li3 Nb2 Fe3 O10\n1.0\n5.260567 0.000000 0.000000\n-1.090181 5.247671 0.000000\n-2.518788 -2.020632 7.391669\nLi Nb Fe O\n3 2 3 10\ndirect\n0.875683 0.318233 0.416799 Li\n0.330507 0.398849 0.763183 Li\n0.671581 0.612818 0.216545 Li\n0.735361 0.054480 0.688239 Nb\n0.256717 0.914330 0.311295 Nb\n0.500748 0.002023 0.000385 Fe\n0.904956 0.663568 0.881799 Fe\n0.107717 0.316574 0.104411 Fe\n0.926745 0.396273 0.675639 O\n0.480700 0.212277 0.226537 O\n0.341280 0.121977 0.549908 O\n0.687085 0.304920 0.921709 O\n0.904863 0.961972 0.158078 O\n0.101950 0.041590 0.860882 O\n0.310626 0.689223 0.073774 O\n0.660773 0.864913 0.447385 O\n0.543830 0.781619 0.787984 O\n0.067706 0.570344 0.313690 O\n",
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"elements": [
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"formula_full": "Li3 Nb2 Fe3 O10",
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"updated_at": "2021-11-28T01:37:57.910000Z",
"spacegroup": 1
},
{
"id": "mp-1179694",
"created_at": "2022-09-04T14:47:12.920252Z",
"structure_string": "Rb1 V1 Cu3 Se4\n1.0\n6.159101 0.000000 0.000000\n0.000000 6.159101 0.000000\n0.000000 0.000000 6.159101\nRb V Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.217767 0.217767 0.217767 Se\n0.782233 0.782233 0.217767 Se\n0.217767 0.782233 0.782233 Se\n0.782233 0.217767 0.782233 Se\n",
"nsites": 9,
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"elements": [
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"density": 4.56911370870693,
"density_atomic": 0.038520377242805846,
"volume": 233.64257165162786,
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"formula_full": "Rb1 V1 Cu3 Se4",
"formula_reduced": "RbVCu3Se4",
"formula_anonymous": "ABC3D4",
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"updated_at": "2021-11-28T01:38:00.351000Z",
"spacegroup": 215
},
{
"id": "mp-1185330",
"created_at": "2022-09-04T14:47:12.929817Z",
"structure_string": "Li1 Er2 Au1\n1.0\n0.000000 3.578349 3.578349\n3.578349 0.000000 3.578349\n3.578349 3.578349 0.000000\nLi Er Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.500000 0.500000 0.500000 Au\n",
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"volume": 91.63852328280487,
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"formula_full": "Li1 Er2 Au1",
"formula_reduced": "LiEr2Au",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:54.092000Z",
"spacegroup": 225
},
{
"id": "mp-861503",
"created_at": "2022-09-04T14:47:12.936550Z",
"structure_string": "Pr6 Sb8 Au6\n1.0\n-5.078905 5.078905 5.078905\n5.078905 -5.078905 5.078905\n5.078905 5.078905 -5.078905\nPr Sb Au\n6 8 6\ndirect\n0.250000 0.625000 0.375000 Pr\n0.750000 0.875000 0.125000 Pr\n0.375000 0.250000 0.625000 Pr\n0.625000 0.375000 0.250000 Pr\n0.125000 0.750000 0.875000 Pr\n0.875000 0.125000 0.750000 Pr\n0.174774 0.174774 0.174774 Sb\n0.500000 0.000000 0.325226 Sb\n0.325226 0.500000 0.000000 Sb\n0.000000 0.325226 0.500000 Sb\n0.674774 0.674774 0.674774 Sb\n0.500000 0.000000 0.825226 Sb\n0.000000 0.825226 0.500000 Sb\n0.825226 0.500000 0.000000 Sb\n0.250000 0.125000 0.875000 Au\n0.750000 0.375000 0.625000 Au\n0.875000 0.250000 0.125000 Au\n0.125000 0.875000 0.250000 Au\n0.625000 0.750000 0.375000 Au\n0.375000 0.625000 0.750000 Au\n",
"nsites": 20,
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"elements": [
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"density": 9.510249458157185,
"density_atomic": 0.03816451395813489,
"volume": 524.0470249913122,
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"formula_full": "Pr6 Sb8 Au6",
"formula_reduced": "Pr3Sb4Au3",
"formula_anonymous": "A3B3C4",
"energy": -100.52599893,
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"updated_at": "2021-11-28T01:37:59.464000Z",
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},
{
"id": "mp-1410915",
"created_at": "2022-09-04T14:47:12.962767Z",
"structure_string": "Mg4 Sn2 N4\n1.0\n2.117889 5.137073 0.000000\n-2.117889 5.137073 0.000000\n0.000000 2.038763 6.403979\nMg Sn N\n4 2 4\ndirect\n0.660727 0.667160 0.958976 Mg\n0.332840 0.339273 0.041024 Mg\n0.996438 0.005163 0.792579 Mg\n0.994837 0.003562 0.207421 Mg\n0.346744 0.303465 0.578029 Sn\n0.696535 0.653256 0.421971 Sn\n0.162515 0.173238 0.910628 N\n0.826762 0.837485 0.089372 N\n0.505884 0.518679 0.272874 N\n0.481321 0.494116 0.727126 N\n",
"nsites": 10,
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"elements": [
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"Sn",
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],
"chemical_system": "Mg-N-Sn",
"density": 4.6553975736639375,
"density_atomic": 0.07176309707416949,
"volume": 139.347386159556,
"volume_molar": 8.39169573990922,
"formula_full": "Mg4 Sn2 N4",
"formula_reduced": "Mg2SnN2",
"formula_anonymous": "AB2C2",
"energy": -52.48574372,
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"updated_at": "2021-11-28T01:37:59.974000Z",
"spacegroup": 5
},
{
"id": "mp-691129",
"created_at": "2022-09-04T14:47:18.643168Z",
"structure_string": "V5 N4 O1\n1.0\n-3.427632 3.427632 2.142846\n3.427632 -3.427632 2.142846\n3.427632 3.427632 -2.142846\nV N O\n5 4 1\ndirect\n0.693204 0.890483 0.583687 V\n0.890483 0.306796 0.197278 V\n0.109517 0.693204 0.802722 V\n0.306796 0.109517 0.416313 V\n0.500000 0.500000 0.000000 V\n0.201441 0.397544 0.598985 N\n0.397544 0.798559 0.196103 N\n0.602456 0.201441 0.803897 N\n0.798559 0.602456 0.401015 N\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
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"density": 5.387703643352698,
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"volume": 100.70228600902404,
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"formula_full": "V5 N4 O1",
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"energy": -92.1952371,
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"spacegroup": 87
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{
"id": "mp-776175",
"created_at": "2022-09-04T14:47:12.740996Z",
"structure_string": "Li4 Ti3 V2 Sn3 O16\n1.0\n3.069500 5.345179 0.000000\n-3.069500 5.345179 0.000000\n0.000000 0.094897 9.913251\nLi Ti V Sn O\n4 3 2 3 16\ndirect\n0.669684 0.669684 0.886198 Li\n0.991350 0.991350 0.995205 Li\n0.992003 0.992003 0.501407 Li\n0.335869 0.335869 0.393981 Li\n0.832454 0.832454 0.216767 Ti\n0.662962 0.167676 0.715281 Ti\n0.167676 0.662962 0.715281 Ti\n0.670571 0.670571 0.491822 V\n0.336983 0.336983 0.985197 V\n0.832973 0.338912 0.215613 Sn\n0.338912 0.832973 0.215613 Sn\n0.169086 0.169086 0.710326 Sn\n0.831460 0.315247 0.603131 O\n0.519423 0.519423 0.341680 O\n0.674810 0.674810 0.099391 O\n0.994368 0.994368 0.319394 O\n0.994214 0.994214 0.812500 O\n0.315247 0.831460 0.603131 O\n0.965344 0.527103 0.335833 O\n0.527103 0.965344 0.335833 O\n0.155797 0.155797 0.095816 O\n0.840860 0.840860 0.610686 O\n0.490561 0.037816 0.831580 O\n0.037816 0.490561 0.831580 O\n0.342388 0.342388 0.602951 O\n0.682429 0.149436 0.107312 O\n0.480989 0.480989 0.826807 O\n0.149436 0.682429 0.107312 O\n",
"nsites": 28,
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"formula_full": "Li4 Ti3 V2 Sn3 O16",
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"spacegroup": 8
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{
"id": "mp-1044616",
"created_at": "2022-09-04T14:47:12.757491Z",
"structure_string": "Si2 Sb2 Mo13 O28\n1.0\n5.810769 0.113284 1.399870\n1.959287 8.717983 0.477006\n-0.028286 0.063709 12.632442\nSi Sb Mo O\n2 2 13 28\ndirect\n0.211914 0.313436 0.000130 Si\n0.790761 0.684343 0.000760 Si\n0.843672 0.998714 0.308311 Sb\n0.159585 0.000401 0.692741 Sb\n0.893609 0.622410 0.700971 Mo\n0.630818 0.351991 0.144169 Mo\n0.404583 0.377393 0.700208 Mo\n0.104231 0.376583 0.298901 Mo\n0.372799 0.645540 0.855753 Mo\n0.285673 0.999695 0.429953 Mo\n0.229202 0.646368 0.145257 Mo\n0.001206 0.998759 0.999404 Mo\n0.428310 0.999518 0.146331 Mo\n0.772360 0.352548 0.855847 Mo\n0.594420 0.622333 0.299795 Mo\n0.572957 0.998939 0.853585 Mo\n0.716189 0.999159 0.571013 Mo\n0.776150 0.387600 0.268678 O\n0.140085 0.379061 0.428738 O\n0.930434 0.348384 0.999157 O\n0.297423 0.120023 0.999717 O\n0.858041 0.618097 0.571159 O\n0.221716 0.611396 0.732946 O\n0.011597 0.100764 0.571057 O\n0.990311 0.898041 0.430288 O\n0.704505 0.877795 0.999656 O\n0.169274 0.882988 0.127276 O\n0.267968 0.376455 0.108527 O\n0.954608 0.609587 0.264865 O\n0.423172 0.897409 0.570592 O\n0.706619 0.115842 0.125068 O\n0.625465 0.620858 0.108299 O\n0.072642 0.650235 0.000957 O\n0.295900 0.882566 0.872720 O\n0.833221 0.115117 0.871408 O\n0.579295 0.101232 0.430345 O\n0.185194 0.132615 0.281475 O\n0.813495 0.866193 0.719012 O\n0.378014 0.377676 0.893370 O\n0.459479 0.131373 0.717366 O\n0.577568 0.377337 0.572169 O\n0.731935 0.620033 0.893496 O\n0.538729 0.866926 0.282983 O\n0.044892 0.388919 0.735463 O\n0.421005 0.621274 0.427593 O\n",
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"volume": 637.4745696707671,
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"formula_full": "Si2 Sb2 Mo13 O28",
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"energy": -375.6329824099999,
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{
"id": "mp-1025728",
"created_at": "2022-09-04T14:47:12.769331Z",
"structure_string": "Te2 Mo3 Se4\n1.0\n1.699554 -2.943714 0.000000\n1.699554 2.943714 0.000000\n0.000000 0.000000 31.373546\nTe Mo Se\n2 3 4\ndirect\n0.000000 0.000000 0.059574 Te\n0.000000 0.000000 0.940426 Te\n0.000000 0.000000 0.768647 Mo\n0.000000 0.000000 0.231353 Mo\n0.333333 0.666667 0.000000 Mo\n0.333333 0.666667 0.716187 Se\n0.333333 0.666667 0.178862 Se\n0.333333 0.666667 0.821138 Se\n0.333333 0.666667 0.283813 Se\n",
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"volume": 313.92375797151146,
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"formula_full": "Te2 Mo3 Se4",
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{
"id": "mp-1234155",
"created_at": "2022-09-04T14:47:13.130502Z",
"structure_string": "Sm2 Mg1 Mo2 I8 O30\n1.0\n-6.344304 0.108846 2.949431\n-0.043240 -0.088048 -7.261374\n0.161977 -14.492156 -0.181084\nSm Mg Mo I O\n2 1 2 8 30\ndirect\n0.121901 0.472870 0.445128 Sm\n0.913317 0.572364 0.942569 Sm\n0.661748 0.110415 0.385268 Mg\n0.579246 0.747613 0.257302 Mo\n0.406470 0.217638 0.779807 Mo\n0.521106 0.755454 0.022959 I\n0.482290 0.265360 0.545396 I\n0.739726 0.269233 0.180058 I\n0.243353 0.706558 0.698355 I\n0.151459 0.960218 0.308554 I\n0.849638 0.065018 0.820307 I\n0.782941 0.880636 0.541171 I\n0.229338 0.127811 0.045815 I\n0.396891 0.694809 0.140737 O\n0.624943 0.321520 0.655864 O\n0.278197 0.639572 0.956354 O\n0.706915 0.349488 0.465991 O\n0.598507 0.542235 0.025101 O\n0.432081 0.493892 0.527562 O\n0.755363 0.018606 0.169024 O\n0.251723 0.967047 0.679969 O\n0.940846 0.410812 0.098634 O\n0.095005 0.608273 0.591060 O\n0.873531 0.321790 0.297922 O\n0.037814 0.613656 0.782820 O\n0.430569 0.985581 0.290668 O\n0.568692 0.022028 0.798960 O\n0.241760 0.187048 0.377460 O\n0.771065 0.820791 0.880346 O\n0.098321 0.771780 0.403530 O\n0.905268 0.235552 0.918216 O\n0.549825 0.926062 0.501477 O\n0.476099 0.094622 0.039116 O\n0.740988 0.862378 0.663555 O\n0.242776 0.178667 0.169575 O\n0.974985 0.144641 0.522713 O\n0.037886 0.862949 0.043208 O\n0.772007 0.908044 0.346894 O\n0.211109 0.076179 0.863869 O\n0.371548 0.586178 0.327597 O\n0.608384 0.401793 0.846005 O\n0.722152 0.612829 0.224937 O\n0.268886 0.347396 0.722831 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
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"Mg",
"Mo",
"I",
"O"
],
"chemical_system": "I-Mg-Mo-O-Sm",
"density": 4.992167082421634,
"density_atomic": 0.0642471691817327,
"volume": 669.290188932186,
"volume_molar": 9.373394714038646,
"formula_full": "Sm2 Mg1 Mo2 I8 O30",
"formula_reduced": "Sm2MgMo2(I4O15)2",
"formula_anonymous": "AB2C2D8E30",
"energy": -257.80468467,
"energy_per_atom": -5.995457783023255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.79068467,
"band_gap": 3.116,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.484000Z",
"spacegroup": 1
},
{
"id": "mp-1068966",
"created_at": "2022-09-04T14:47:13.169073Z",
"structure_string": "K5\n1.0\n4.459769 -6.503227 0.000000\n4.459769 6.503227 0.000000\n0.000000 0.000000 8.659120\nK\n5\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.747291 K\n0.500000 0.000000 0.747291 K\n0.500000 0.000000 0.252709 K\n0.000000 0.500000 0.252709 K\n",
"nsites": 5,
"nelements": 1,
"elements": [
"K"
],
"chemical_system": "K",
"density": 0.6462967090133793,
"density_atomic": 0.009954626558567391,
"volume": 502.2790127367238,
"volume_molar": 60.49589830988767,
"formula_full": "K5",
"formula_reduced": "K",
"formula_anonymous": "A",
"energy": -4.65632006,
"energy_per_atom": -0.931264012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.65632006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.808000Z",
"spacegroup": 65
}
]
}