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{
"id": "mp-1105586",
"created_at": "2022-09-04T14:42:42.730801Z",
"structure_string": "Tb6 Co1 Cl10\n1.0\n7.065523 0.023352 -0.867056\n-2.977004 7.670097 -3.002037\n0.008161 0.019547 8.801847\nTb Co Cl\n6 1 10\ndirect\n0.871720 0.148640 0.194608 Tb\n0.128280 0.851360 0.805392 Tb\n0.521328 0.695211 0.896492 Tb\n0.478672 0.304789 0.103508 Tb\n0.632542 0.049774 0.754445 Tb\n0.367458 0.950226 0.245555 Tb\n0.500000 0.000000 0.000000 Co\n0.748731 0.082081 0.457824 Cl\n0.251269 0.917919 0.542176 Cl\n0.947001 0.826172 0.077097 Cl\n0.052999 0.173828 0.922903 Cl\n0.299642 0.262346 0.355861 Cl\n0.700358 0.737654 0.644139 Cl\n0.590506 0.371270 0.835823 Cl\n0.409494 0.628730 0.164177 Cl\n0.866195 0.468529 0.282293 Cl\n0.133805 0.531471 0.717707 Cl\n",
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{
"id": "mp-1105584",
"created_at": "2022-09-04T14:45:59.621735Z",
"structure_string": "V2 Zn4 Bi2 O12\n1.0\n5.798755 0.000000 0.000000\n1.108275 6.847540 0.000000\n1.336013 0.925076 6.841742\nV Zn Bi O\n2 4 2 12\ndirect\n0.773734 0.195987 0.385730 V\n0.226266 0.804013 0.614270 V\n0.726402 0.090660 0.908075 Zn\n0.273598 0.909340 0.091925 Zn\n0.281380 0.388145 0.173345 Zn\n0.718620 0.611855 0.826655 Zn\n0.782244 0.702299 0.284707 Bi\n0.217756 0.297701 0.715293 Bi\n0.865360 0.340296 0.879677 O\n0.134640 0.659704 0.120323 O\n0.862277 0.014470 0.221468 O\n0.137723 0.985530 0.778532 O\n0.359065 0.191100 0.993431 O\n0.640935 0.808900 0.006569 O\n0.337495 0.906246 0.382769 O\n0.662505 0.093754 0.617231 O\n0.011725 0.316776 0.397163 O\n0.988275 0.683224 0.602837 O\n0.445084 0.618310 0.690645 O\n0.554916 0.381690 0.309355 O\n",
"nsites": 20,
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"updated_at": "2021-11-28T01:37:13.694000Z",
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{
"id": "mp-1105583",
"created_at": "2022-09-04T14:47:00.393260Z",
"structure_string": "Er7 Co1 I12\n1.0\n5.759732 -7.760139 0.000000\n5.759732 7.760139 0.000000\n-4.695572 0.000000 8.446648\nEr Co I\n7 1 12\ndirect\n0.500000 0.500000 0.500000 Er\n0.285081 0.090382 0.021485 Er\n0.021485 0.285081 0.090382 Er\n0.090382 0.021485 0.285081 Er\n0.714919 0.909618 0.978515 Er\n0.978515 0.714919 0.909618 Er\n0.909618 0.978515 0.714919 Er\n0.000000 0.000000 0.000000 Co\n0.463399 0.161257 0.386882 I\n0.386882 0.463399 0.161257 I\n0.161257 0.386882 0.463399 I\n0.536601 0.838743 0.613118 I\n0.613118 0.536601 0.838743 I\n0.838743 0.613118 0.536601 I\n0.323320 0.775811 0.929307 I\n0.929307 0.323320 0.775811 I\n0.775811 0.929307 0.323320 I\n0.676680 0.224189 0.070693 I\n0.070693 0.676680 0.224189 I\n0.224189 0.070693 0.676680 I\n",
"nsites": 20,
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"elements": [
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"density": 6.053492499192992,
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{
"id": "mp-1105581",
"created_at": "2022-09-04T14:44:05.788452Z",
"structure_string": "Sr4 I8 O4\n1.0\n4.893612 0.000000 0.000000\n0.000000 8.948233 0.000000\n0.000000 0.000000 12.996661\nSr I O\n4 8 4\ndirect\n0.250000 0.385568 0.702922 Sr\n0.250000 0.114432 0.202922 Sr\n0.750000 0.614432 0.297078 Sr\n0.750000 0.885568 0.797078 Sr\n0.750000 0.619453 0.608726 I\n0.750000 0.880547 0.108726 I\n0.250000 0.380547 0.391274 I\n0.250000 0.119453 0.891274 I\n0.750000 0.144989 0.602233 I\n0.750000 0.355011 0.102233 I\n0.250000 0.855011 0.397767 I\n0.250000 0.644989 0.897767 I\n0.750000 0.375369 0.733853 O\n0.750000 0.124631 0.233853 O\n0.250000 0.624631 0.266147 O\n0.250000 0.875369 0.766147 O\n",
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"density": 4.171569325679477,
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"volume": 569.1131329654338,
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"formula_full": "Sr4 I8 O4",
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"updated_at": "2021-11-28T01:36:22.800000Z",
"spacegroup": 62
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{
"id": "mp-1105580",
"created_at": "2022-09-04T14:47:24.357767Z",
"structure_string": "U4 Si10 Os6\n1.0\n5.880944 5.592904 0.000000\n-5.880944 5.592904 0.000000\n0.000000 2.812892 5.032469\nU Si Os\n4 10 6\ndirect\n0.868531 0.595207 0.760942 U\n0.404793 0.131469 0.739058 U\n0.131469 0.404793 0.239058 U\n0.595207 0.868531 0.260942 U\n0.063242 0.262746 0.836264 Si\n0.737254 0.936758 0.663736 Si\n0.936758 0.737254 0.163736 Si\n0.262746 0.063242 0.336264 Si\n0.204462 0.795538 0.750000 Si\n0.795538 0.204462 0.250000 Si\n0.515962 0.484038 0.750000 Si\n0.484038 0.515962 0.250000 Si\n0.776352 0.223648 0.750000 Si\n0.223648 0.776352 0.250000 Si\n0.253399 0.543442 0.637148 Os\n0.456558 0.746601 0.862852 Os\n0.746601 0.456558 0.362852 Os\n0.543442 0.253399 0.137148 Os\n0.999591 0.000409 0.750000 Os\n0.000409 0.999591 0.250000 Os\n",
"nsites": 20,
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"elements": [
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"formula_full": "U4 Si10 Os6",
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"spacegroup": 15
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{
"id": "mp-1105578",
"created_at": "2022-09-04T14:45:10.201653Z",
"structure_string": "Cu4 N4 Cl12\n1.0\n14.021445 0.000000 0.000000\n0.000000 4.253974 0.000000\n0.000000 2.455257 9.245210\nCu N Cl\n4 4 12\ndirect\n0.546987 0.770138 0.651012 Cu\n0.046987 0.229862 0.848988 Cu\n0.453013 0.229862 0.348988 Cu\n0.953013 0.770138 0.151012 Cu\n0.675209 0.211043 0.062273 N\n0.175209 0.788957 0.437727 N\n0.324791 0.788957 0.937727 N\n0.824791 0.211043 0.562273 N\n0.686232 0.732995 0.744362 Cl\n0.186232 0.267005 0.755638 Cl\n0.313768 0.267005 0.255638 Cl\n0.813768 0.732995 0.244362 Cl\n0.495461 0.356664 0.811757 Cl\n0.995461 0.643336 0.688243 Cl\n0.504539 0.643336 0.188243 Cl\n0.004539 0.356664 0.311757 Cl\n0.593905 0.170325 0.461864 Cl\n0.093905 0.829675 0.038136 Cl\n0.406095 0.829675 0.538136 Cl\n0.906095 0.170325 0.961864 Cl\n",
"nsites": 20,
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"density": 2.215205715586089,
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"volume": 551.4477693987346,
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{
"id": "mp-1105577",
"created_at": "2022-09-04T14:41:30.117436Z",
"structure_string": "La10 Ru2 Pb6\n1.0\n4.922887 -8.526690 0.000000\n4.922887 8.526690 0.000000\n0.000000 0.000000 6.975443\nLa Ru Pb\n10 2 6\ndirect\n0.767059 0.767059 0.750000 La\n0.232941 0.000000 0.750000 La\n0.000000 0.232941 0.750000 La\n0.232941 0.232941 0.250000 La\n0.767059 0.000000 0.250000 La\n0.000000 0.767059 0.250000 La\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.405365 0.405365 0.750000 Pb\n0.594635 0.000000 0.750000 Pb\n0.000000 0.594635 0.750000 Pb\n0.594635 0.594635 0.250000 Pb\n0.405365 0.000000 0.250000 Pb\n0.000000 0.405365 0.250000 Pb\n",
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"formula_full": "La10 Ru2 Pb6",
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{
"id": "mp-1105576",
"created_at": "2022-09-04T14:48:14.438741Z",
"structure_string": "K4 Se8 O4\n1.0\n7.604419 0.000000 -3.106083\n0.000000 7.369244 0.000000\n-1.912497 0.000000 8.701222\nK Se O\n4 8 4\ndirect\n0.140197 0.115219 0.667008 K\n0.140197 0.884781 0.167008 K\n0.631609 0.578205 0.167940 K\n0.631609 0.421795 0.667940 K\n0.108358 0.594814 0.825956 Se\n0.108358 0.405186 0.325956 Se\n0.617960 0.903238 0.820427 Se\n0.617960 0.096762 0.320427 Se\n0.172325 0.342341 0.010882 Se\n0.172325 0.657659 0.510882 Se\n0.746823 0.143621 0.026654 Se\n0.746823 0.856379 0.526654 Se\n0.272431 0.237505 0.466578 O\n0.272431 0.762495 0.966578 O\n0.748396 0.711381 0.942175 O\n0.748396 0.288619 0.442175 O\n",
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"formula_full": "K4 Se8 O4",
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{
"id": "mp-1105575",
"created_at": "2022-09-04T14:45:03.899240Z",
"structure_string": "La10 B2 Pb6\n1.0\n4.886481 -8.463633 0.000000\n4.886481 8.463633 0.000000\n0.000000 0.000000 6.842627\nLa B Pb\n10 2 6\ndirect\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.774526 0.774526 0.750000 La\n0.225474 0.000000 0.750000 La\n0.000000 0.225474 0.750000 La\n0.225474 0.225474 0.250000 La\n0.774526 0.000000 0.250000 La\n0.000000 0.774526 0.250000 La\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.405954 0.405954 0.750000 Pb\n0.594046 0.000000 0.750000 Pb\n0.000000 0.594046 0.750000 Pb\n0.594046 0.594046 0.250000 Pb\n0.405954 0.000000 0.250000 Pb\n0.000000 0.405954 0.250000 Pb\n",
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{
"id": "mp-1105574",
"created_at": "2022-09-04T14:39:20.351877Z",
"structure_string": "Ce2 Lu6 S12\n1.0\n3.922803 0.000000 0.000000\n0.000000 10.966021 0.000000\n0.000000 3.629755 10.575534\nCe Lu S\n2 6 12\ndirect\n0.750000 0.550469 0.804634 Ce\n0.250000 0.449531 0.195366 Ce\n0.750000 0.179610 0.000127 Lu\n0.250000 0.820390 0.999873 Lu\n0.750000 0.943251 0.666162 Lu\n0.250000 0.056749 0.333838 Lu\n0.750000 0.660376 0.413519 Lu\n0.250000 0.339624 0.586481 Lu\n0.750000 0.978402 0.888084 S\n0.250000 0.021598 0.111916 S\n0.750000 0.302544 0.749476 S\n0.250000 0.697456 0.250524 S\n0.750000 0.892354 0.442459 S\n0.250000 0.107646 0.557541 S\n0.750000 0.418903 0.406755 S\n0.250000 0.581097 0.593245 S\n0.750000 0.231475 0.230359 S\n0.250000 0.768525 0.769641 S\n0.750000 0.620175 0.036420 S\n0.250000 0.379825 0.963580 S\n",
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{
"id": "mp-1105573",
"created_at": "2022-09-04T14:42:11.162238Z",
"structure_string": "Ba4 Gd2 Ga2 Te10\n1.0\n7.886872 0.000000 0.000000\n-2.803047 8.957292 0.000000\n-2.325820 -3.219851 9.410389\nBa Gd Ga Te\n4 2 2 10\ndirect\n0.354984 0.514436 0.711516 Ba\n0.645016 0.485564 0.288484 Ba\n0.638516 0.980878 0.291800 Ba\n0.361484 0.019122 0.708200 Ba\n0.998712 0.733341 0.998684 Gd\n0.001288 0.266659 0.001316 Gd\n0.808206 0.873461 0.688111 Ga\n0.191794 0.126539 0.311889 Ga\n0.483832 0.741007 0.490869 Te\n0.516168 0.258993 0.509131 Te\n0.987244 0.674338 0.680218 Te\n0.012756 0.325662 0.319782 Te\n0.987162 0.160344 0.682900 Te\n0.012838 0.839656 0.317100 Te\n0.697707 0.408196 0.942654 Te\n0.302293 0.591804 0.057346 Te\n0.707724 0.909317 0.929965 Te\n0.292276 0.090683 0.070035 Te\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Ga",
"Te"
],
"chemical_system": "Ba-Ga-Gd-Te",
"density": 5.693151254048244,
"density_atomic": 0.027075931342910864,
"volume": 664.7970764895899,
"volume_molar": 22.241675396982206,
"formula_full": "Ba4 Gd2 Ga2 Te10",
"formula_reduced": "Ba2GdGaTe5",
"formula_anonymous": "ABC2D5",
"energy": -100.97701769,
"energy_per_atom": -5.609834316111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.75701769,
"band_gap": 0.7637,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.864000Z",
"spacegroup": 2
},
{
"id": "mp-1105572",
"created_at": "2022-09-04T14:45:57.020419Z",
"structure_string": "Ce2 Co17\n1.0\n4.179903 2.413268 4.053410\n-4.179903 2.413268 4.053410\n0.000000 -4.826536 4.053410\nCe Co\n2 17\ndirect\n0.655081 0.655081 0.655081 Ce\n0.344919 0.344919 0.344919 Ce\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.284998 0.715002 0.000000 Co\n0.715002 0.000000 0.284998 Co\n0.000000 0.284998 0.715002 Co\n0.284998 0.000000 0.715002 Co\n0.000000 0.715002 0.284998 Co\n0.715002 0.284998 0.000000 Co\n0.345522 0.345522 0.853472 Co\n0.345522 0.853472 0.345522 Co\n0.853472 0.345522 0.345522 Co\n0.654478 0.654478 0.146528 Co\n0.654478 0.146528 0.654478 Co\n0.146528 0.654478 0.654478 Co\n0.902590 0.902590 0.902590 Co\n0.097410 0.097410 0.097410 Co\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Ce",
"Co"
],
"chemical_system": "Ce-Co",
"density": 8.678131100378145,
"density_atomic": 0.07744797345643659,
"volume": 245.32598016508769,
"volume_molar": 7.775724129679611,
"formula_full": "Ce2 Co17",
"formula_reduced": "Ce2Co17",
"formula_anonymous": "A2B17",
"energy": -134.32155843,
"energy_per_atom": -7.069555706842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.32155843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0382367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.328000Z",
"spacegroup": 166
}
]
}