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{
"id": "mp-753191",
"created_at": "2022-09-04T14:44:57.483026Z",
"structure_string": "Li4 Fe6 O12\n1.0\n2.426525 4.202819 0.000000\n-2.426525 4.202819 0.000000\n0.000000 2.783869 9.925938\nLi Fe O\n4 6 12\ndirect\n0.085568 0.904450 0.255519 Li\n0.579880 0.739783 0.755609 Li\n0.904450 0.085568 0.755519 Li\n0.739783 0.579880 0.255609 Li\n0.330385 0.490477 0.506398 Fe\n0.168512 0.011799 0.997726 Fe\n0.655049 0.847570 0.498046 Fe\n0.490477 0.330385 0.006398 Fe\n0.011799 0.168512 0.497726 Fe\n0.847570 0.655049 0.998046 Fe\n0.549631 0.026992 0.895191 O\n0.708418 0.208581 0.395005 O\n0.956752 0.808380 0.602945 O\n0.466317 0.639833 0.102915 O\n0.854374 0.368190 0.894614 O\n0.026992 0.549631 0.395191 O\n0.294249 0.123913 0.612309 O\n0.808380 0.956752 0.102945 O\n0.208581 0.708418 0.895005 O\n0.368190 0.854374 0.394614 O\n0.639833 0.466317 0.602915 O\n0.123913 0.294249 0.112309 O\n",
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"elements": [
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"formula_full": "Li4 Fe6 O12",
"formula_reduced": "Li2(FeO2)3",
"formula_anonymous": "A2B3C6",
"energy": -152.7227272,
"energy_per_atom": -6.941942145454546,
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"updated_at": "2021-11-28T01:36:40.605000Z",
"spacegroup": 9
},
{
"id": "mp-753192",
"created_at": "2022-09-04T14:39:40.790462Z",
"structure_string": "Yb4 Sb2 O1\n1.0\n-2.324002 2.324002 8.094657\n2.324002 -2.324002 8.094657\n2.324002 2.324002 -8.094657\nYb Sb O\n4 2 1\ndirect\n0.500000 0.000000 0.500000 Yb\n0.663119 0.663119 0.000000 Yb\n0.336881 0.336881 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.139332 0.139332 0.000000 Sb\n0.860668 0.860668 0.000000 Sb\n0.500000 0.500000 0.000000 O\n",
"nsites": 7,
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"elements": [
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"density": 9.03666804409514,
"density_atomic": 0.040028249941334096,
"volume": 174.87649373278342,
"volume_molar": 15.044726583915423,
"formula_full": "Yb4 Sb2 O1",
"formula_reduced": "Yb4Sb2O",
"formula_anonymous": "AB2C4",
"energy": -32.44336409,
"energy_per_atom": -4.634766298571429,
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"band_gap": 0.6339999999999999,
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"total_magnetization": 6.57e-05,
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"updated_at": "2021-11-28T01:34:33.778000Z",
"spacegroup": 139
},
{
"id": "mp-753193",
"created_at": "2022-09-04T14:48:27.084972Z",
"structure_string": "Li4 Cr2 Si4 O12\n1.0\n0.000000 3.658069 10.181657\n3.567645 0.000000 10.181657\n3.567645 3.658069 0.000000\nLi Cr Si O\n4 2 4 12\ndirect\n0.429010 0.904116 0.110351 Li\n0.345884 0.820990 0.693478 Li\n0.693478 0.139649 0.345884 Li\n0.110351 0.556522 0.429010 Li\n0.244936 0.755064 0.244936 Cr\n0.494936 0.005064 0.494936 Cr\n0.930854 0.399706 0.508318 Si\n0.850294 0.319146 0.088878 Si\n0.088878 0.741682 0.850294 Si\n0.508318 0.161122 0.930854 Si\n0.898090 0.580984 0.435752 O\n0.244496 0.074625 0.497648 O\n0.759454 0.488151 0.804878 O\n0.761849 0.490546 0.302483 O\n0.175375 0.005504 0.066769 O\n0.669016 0.351910 0.164826 O\n0.164826 0.814248 0.669016 O\n0.066769 0.752352 0.175375 O\n0.302483 0.445122 0.761849 O\n0.804878 0.947517 0.759454 O\n0.497648 0.183231 0.244496 O\n0.435752 0.085174 0.898090 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-Li-O-Si",
"density": 2.724860271676517,
"density_atomic": 0.08278291147646917,
"volume": 265.75533050988963,
"volume_molar": 7.274618218413081,
"formula_full": "Li4 Cr2 Si4 O12",
"formula_reduced": "Li2Cr(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -164.8484388,
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"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.277000Z",
"spacegroup": 43
},
{
"id": "mp-753194",
"created_at": "2022-09-04T14:47:55.192291Z",
"structure_string": "Fe8 O14 F2\n1.0\n4.642454 0.000000 0.000000\n0.000000 7.570723 0.000000\n0.000000 1.881255 7.350894\nFe O F\n8 14 2\ndirect\n0.484392 0.687427 0.426885 Fe\n0.523389 0.442960 0.182345 Fe\n0.489966 0.951552 0.683675 Fe\n0.500757 0.185322 0.942579 Fe\n0.023389 0.557040 0.817655 Fe\n0.000757 0.814678 0.057421 Fe\n0.989966 0.048448 0.316325 Fe\n0.984392 0.312573 0.573115 Fe\n0.805446 0.351033 0.792414 O\n0.801728 0.831446 0.278668 O\n0.816184 0.596595 0.024614 O\n0.808582 0.090852 0.534310 O\n0.693148 0.462885 0.406655 O\n0.692503 0.215005 0.163784 O\n0.687931 0.973344 0.906588 O\n0.316184 0.403405 0.975386 O\n0.305446 0.648967 0.207586 O\n0.301728 0.168554 0.721332 O\n0.308582 0.909148 0.465690 O\n0.192503 0.784995 0.836216 O\n0.193148 0.537115 0.593345 O\n0.187931 0.026656 0.093412 O\n0.695974 0.718221 0.656657 F\n0.195974 0.281779 0.343343 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.555290384731026,
"density_atomic": 0.0928936688775485,
"volume": 258.3599107452259,
"volume_molar": 6.482832288536612,
"formula_full": "Fe8 O14 F2",
"formula_reduced": "Fe4O7F",
"formula_anonymous": "AB4C7",
"energy": -175.97749873,
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"energy_uncorrected": -147.38749873,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.365000Z",
"spacegroup": 4
},
{
"id": "mp-753195",
"created_at": "2022-09-04T14:40:15.861595Z",
"structure_string": "Li2 W1 S4\n1.0\n-3.041425 3.041425 5.239228\n3.041425 -3.041425 5.239228\n3.041425 3.041425 -5.239228\nLi W S\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 W\n0.668607 0.093513 0.000000 S\n0.331393 0.331393 0.424907 S\n0.093513 0.668607 0.000000 S\n0.906487 0.906487 0.575093 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"W",
"S"
],
"chemical_system": "Li-S-W",
"density": 2.7922943963304916,
"density_atomic": 0.036109088638976355,
"volume": 193.8570111803974,
"volume_molar": 16.67763155201781,
"formula_full": "Li2 W1 S4",
"formula_reduced": "Li2WS4",
"formula_anonymous": "AB2C4",
"energy": -41.30798291,
"energy_per_atom": -5.901140415714286,
"energy_above_hull": null,
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"energy_uncorrected": -39.29598291,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.803000Z",
"spacegroup": 121
},
{
"id": "mp-753196",
"created_at": "2022-09-04T14:40:23.295991Z",
"structure_string": "Fe8 O14 F2\n1.0\n4.645604 0.000000 0.000000\n-0.120347 7.546416 0.000000\n-0.209960 -1.872110 7.354882\nFe O F\n8 14 2\ndirect\n0.503365 0.123408 0.370829 Fe\n0.475739 0.386711 0.134688 Fe\n0.496635 0.876592 0.629171 Fe\n0.524261 0.613289 0.865312 Fe\n0.982316 0.754522 0.264066 Fe\n0.000000 0.500000 0.500000 Fe\n0.017684 0.245478 0.735934 Fe\n0.000000 0.000000 0.000000 Fe\n0.196527 0.284410 0.518451 O\n0.180050 0.533233 0.287639 O\n0.187809 0.030486 0.780924 O\n0.306718 0.904775 0.404481 O\n0.307299 0.153451 0.149418 O\n0.309279 0.403015 0.903211 O\n0.309210 0.654846 0.658976 O\n0.690721 0.596985 0.096789 O\n0.690790 0.345154 0.341024 O\n0.692701 0.846549 0.850582 O\n0.693282 0.095225 0.595519 O\n0.803473 0.715590 0.481549 O\n0.812191 0.969514 0.219076 O\n0.819950 0.466767 0.712361 O\n0.199697 0.771256 0.028691 F\n0.800303 0.228744 0.971309 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.564387993241794,
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"volume": 257.8449551090448,
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"formula_full": "Fe8 O14 F2",
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"energy": -175.95212053,
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"updated_at": "2021-11-28T01:34:49.170000Z",
"spacegroup": 2
},
{
"id": "mp-753197",
"created_at": "2022-09-04T14:39:31.791328Z",
"structure_string": "Hf4 Ti4 O16\n1.0\n4.770777 0.000000 0.000000\n-0.005590 5.684783 0.000000\n-0.167088 -0.026090 10.173701\nHf Ti O\n4 4 16\ndirect\n0.001736 0.327680 0.120885 Hf\n0.499147 0.820939 0.121836 Hf\n0.501358 0.181906 0.379382 Hf\n0.498712 0.817552 0.628381 Hf\n0.999814 0.681004 0.871995 Ti\n0.002226 0.327114 0.628073 Ti\n0.996549 0.672470 0.377914 Ti\n0.502027 0.187096 0.871293 Ti\n0.245503 0.386767 0.954433 O\n0.216930 0.389592 0.470083 O\n0.224841 0.608705 0.218540 O\n0.207259 0.609753 0.714191 O\n0.258226 0.884117 0.952374 O\n0.272702 0.121751 0.709464 O\n0.280998 0.106664 0.208491 O\n0.266492 0.881593 0.456606 O\n0.731589 0.882919 0.796915 O\n0.742714 0.885521 0.294655 O\n0.736545 0.114623 0.549361 O\n0.710340 0.113842 0.032927 O\n0.787993 0.613915 0.031039 O\n0.778109 0.607278 0.535413 O\n0.773810 0.396898 0.288289 O\n0.764379 0.380305 0.787459 O\n",
"nsites": 24,
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"density": 6.989656311448525,
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"volume": 275.9192355007781,
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"formula_full": "Hf4 Ti4 O16",
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"formula_anonymous": "ABC4",
"energy": -239.99350785,
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"spacegroup": 1
},
{
"id": "mp-753198",
"created_at": "2022-09-04T14:47:26.144809Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n5.231235 -3.019932 0.000000\n5.231235 3.019932 0.000000\n3.487863 0.000000 4.931595\nMg Fe O\n2 4 8\ndirect\n0.003465 0.003465 0.003465 Mg\n0.626112 0.626112 0.626112 Mg\n0.245933 0.245933 0.245933 Fe\n0.627110 0.627110 0.116127 Fe\n0.116127 0.627110 0.627110 Fe\n0.627110 0.116127 0.627110 Fe\n0.379477 0.853343 0.379477 O\n0.853343 0.379477 0.379477 O\n0.379477 0.379477 0.853343 O\n0.380195 0.380195 0.380195 O\n0.867006 0.867006 0.867006 O\n0.869413 0.869413 0.405820 O\n0.405820 0.869413 0.869413 O\n0.869413 0.405820 0.869413 O\n",
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"volume": 155.81841894054068,
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"formula_full": "Mg2 Fe4 O8",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -105.59859141,
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"updated_at": "2021-11-28T01:38:09.359000Z",
"spacegroup": 160
},
{
"id": "mp-753199",
"created_at": "2022-09-04T14:40:58.031199Z",
"structure_string": "Li3 Cu2 F8\n1.0\n5.448924 0.000000 0.000000\n2.159692 5.356928 0.000000\n2.262666 2.142467 5.181211\nLi Cu F\n3 2 8\ndirect\n0.941320 0.935557 0.040093 Li\n0.113177 0.187216 0.484927 Li\n0.906674 0.820492 0.536427 Li\n0.528925 0.510668 0.239523 Cu\n0.473697 0.495907 0.754234 Cu\n0.334461 0.342304 0.606249 F\n0.344398 0.338059 0.157040 F\n0.793202 0.215052 0.763047 F\n0.825308 0.195600 0.283577 F\n0.167396 0.800282 0.720786 F\n0.212295 0.801805 0.228105 F\n0.654032 0.668558 0.853941 F\n0.705292 0.688322 0.332051 F\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Cu-F-Li",
"density": 3.2928424168240302,
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"volume": 151.23692504222853,
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"formula_full": "Li3 Cu2 F8",
"formula_reduced": "Li3Cu2F8",
"formula_anonymous": "A2B3C8",
"energy": -60.11865591,
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"updated_at": "2021-11-28T01:34:59.515000Z",
"spacegroup": 1
},
{
"id": "mp-753200",
"created_at": "2022-09-04T14:45:39.733809Z",
"structure_string": "V4 O4 F4\n1.0\n3.332771 0.000000 0.000000\n0.000000 3.780413 0.000000\n0.000000 0.000000 10.060089\nV O F\n4 4 4\ndirect\n0.229699 0.014670 0.399430 V\n0.729699 0.485330 0.600570 V\n0.770301 0.514670 0.100570 V\n0.270301 0.985330 0.899430 V\n0.727826 0.993634 0.520423 O\n0.227826 0.506366 0.479577 O\n0.272174 0.493634 0.979577 O\n0.772174 0.006366 0.020423 O\n0.743924 0.185339 0.277097 F\n0.243924 0.314661 0.722903 F\n0.256076 0.685339 0.222903 F\n0.756076 0.814661 0.777097 F\n",
"nsites": 12,
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"formula_full": "V4 O4 F4",
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"energy": -97.49438175999998,
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"spacegroup": 19
},
{
"id": "mp-753201",
"created_at": "2022-09-04T14:41:07.143042Z",
"structure_string": "Li1 V2 H4 O2 F10\n1.0\n5.676351 0.000000 0.000000\n1.975875 5.546707 0.000000\n0.577280 0.314839 7.630953\nLi V H O F\n1 2 4 2 10\ndirect\n0.285975 0.313459 0.962855 Li\n0.243408 0.778928 0.249433 V\n0.762957 0.226512 0.752063 V\n0.205248 0.879233 0.825025 H\n0.101777 0.796305 0.660625 H\n0.878682 0.161108 0.353764 H\n0.805876 0.108225 0.150847 H\n0.055217 0.900456 0.761642 O\n0.921931 0.051098 0.252050 O\n0.362548 0.965920 0.363104 F\n0.317749 0.919344 0.039061 F\n0.986424 0.347733 0.843234 F\n0.484834 0.502408 0.763873 F\n0.127258 0.675104 0.453290 F\n0.854382 0.293667 0.519476 F\n0.529807 0.538505 0.243077 F\n0.104248 0.606449 0.123682 F\n0.647490 0.174028 0.996563 F\n0.582495 0.050302 0.690403 F\n",
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"elements": [
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"F"
],
"chemical_system": "F-H-Li-O-V",
"density": 2.314202498537354,
"density_atomic": 0.07908067262595701,
"volume": 240.26098121178023,
"volume_molar": 7.615186568384505,
"formula_full": "Li1 V2 H4 O2 F10",
"formula_reduced": "LiV2H4(OF5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -108.75149434000002,
"energy_per_atom": -5.723762860000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.35749434,
"band_gap": 0.6728000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0003197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.894000Z",
"spacegroup": 1
},
{
"id": "mp-753202",
"created_at": "2022-09-04T14:47:45.319372Z",
"structure_string": "Li5 Cu1 F8\n1.0\n5.215151 -2.916498 0.000000\n5.215151 2.916498 0.000000\n3.584142 0.000000 4.780972\nLi Cu F\n5 1 8\ndirect\n0.858096 0.858096 0.858096 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.141904 0.141904 0.141904 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Cu\n0.266961 0.732350 0.732350 F\n0.732961 0.732961 0.732961 F\n0.732350 0.266961 0.732350 F\n0.267650 0.267650 0.733039 F\n0.732350 0.732350 0.266961 F\n0.267650 0.733039 0.267650 F\n0.267039 0.267039 0.267039 F\n0.733039 0.267650 0.267650 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 2.857116721570019,
"density_atomic": 0.0962616428470493,
"volume": 145.43695272523743,
"volume_molar": 6.256012864406038,
"formula_full": "Li5 Cu1 F8",
"formula_reduced": "Li5CuF8",
"formula_anonymous": "AB5C8",
"energy": -67.68552938,
"energy_per_atom": -4.83468067,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.98952937999999,
"band_gap": 0.3308,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0014613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.610000Z",
"spacegroup": 166
}
]
}