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{
"id": "mp-754672",
"created_at": "2022-09-04T14:44:56.894395Z",
"structure_string": "Ti4 O8\n1.0\n3.654690 0.000000 0.000000\n0.000000 5.597125 0.000000\n0.000000 0.000000 8.773047\nTi O\n4 8\ndirect\n0.250000 0.893031 0.372102 Ti\n0.750000 0.106969 0.627898 Ti\n0.250000 0.393031 0.127898 Ti\n0.750000 0.606969 0.872102 Ti\n0.750000 0.878805 0.444512 O\n0.250000 0.078374 0.207468 O\n0.750000 0.921626 0.792532 O\n0.250000 0.121195 0.555488 O\n0.750000 0.378805 0.055488 O\n0.250000 0.578374 0.292532 O\n0.750000 0.421626 0.707468 O\n0.250000 0.621195 0.944512 O\n",
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{
"id": "mp-754673",
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"structure_string": "Er6 Te2 Ru1\n1.0\n4.135870 -7.163537 0.000000\n4.135870 7.163537 0.000000\n0.000000 0.000000 3.998156\nEr Te Ru\n6 2 1\ndirect\n0.000000 0.608193 0.500000 Er\n0.239179 0.000000 0.000000 Er\n0.000000 0.239179 0.000000 Er\n0.608193 0.000000 0.500000 Er\n0.391807 0.391807 0.500000 Er\n0.760821 0.760821 0.000000 Er\n0.333333 0.666667 0.000000 Te\n0.666667 0.333333 0.000000 Te\n0.000000 0.000000 0.500000 Ru\n",
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"volume": 236.91039611325616,
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"formula_full": "Er6 Te2 Ru1",
"formula_reduced": "Er6Te2Ru",
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"energy": -49.5552901,
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"updated_at": "2021-11-28T01:37:37.173000Z",
"spacegroup": 189
},
{
"id": "mp-754674",
"created_at": "2022-09-04T14:46:37.096485Z",
"structure_string": "Lu2 Cu4 O8\n1.0\n-2.797116 2.797116 4.759508\n2.797116 -2.797116 4.759508\n2.797116 2.797116 -4.759508\nLu Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 Lu\n0.875000 0.625000 0.250000 Cu\n0.375000 0.625000 0.750000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.250000 Cu\n0.404903 0.256026 0.554430 O\n0.048405 0.399527 0.054430 O\n0.006026 0.951595 0.351123 O\n0.149527 0.595097 0.851123 O\n0.600473 0.654903 0.648877 O\n0.743974 0.298405 0.148877 O\n0.701595 0.850473 0.445570 O\n0.345097 0.993974 0.945570 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cu-Lu-O",
"density": 8.161769532763653,
"density_atomic": 0.09399073120325507,
"volume": 148.9508573959807,
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"formula_full": "Lu2 Cu4 O8",
"formula_reduced": "Lu(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -94.41514582,
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"updated_at": "2021-11-28T01:37:39.073000Z",
"spacegroup": 88
},
{
"id": "mp-754675",
"created_at": "2022-09-04T14:42:09.920567Z",
"structure_string": "Mn6 O6 F6\n1.0\n3.103998 0.000000 0.000000\n0.000000 4.787884 0.000000\n0.000000 0.554114 14.123309\nMn O F\n6 6 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.952695 0.332479 Mn\n0.000000 0.047305 0.667521 Mn\n0.500000 0.410385 0.167577 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.589615 0.832423 Mn\n0.500000 0.832721 0.934868 O\n0.000000 0.762558 0.767876 O\n0.000000 0.676301 0.434206 O\n0.000000 0.237442 0.232124 O\n0.000000 0.323699 0.565794 O\n0.500000 0.167279 0.065132 O\n0.500000 0.740271 0.264352 F\n0.500000 0.842874 0.606320 F\n0.000000 0.642482 0.105525 F\n0.000000 0.357518 0.894475 F\n0.500000 0.157126 0.393680 F\n0.500000 0.259729 0.735648 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.269054204696772,
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"volume": 209.89471990250584,
"volume_molar": 7.02230860018702,
"formula_full": "Mn6 O6 F6",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -138.14092802,
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"updated_at": "2021-11-28T01:35:39.322000Z",
"spacegroup": 10
},
{
"id": "mp-754676",
"created_at": "2022-09-04T14:42:49.475141Z",
"structure_string": "Li2 Mn2 F6\n1.0\n2.601233 -4.505467 0.000000\n2.601233 4.505467 0.000000\n0.000000 0.000000 4.861054\nLi Mn F\n2 2 6\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.311097 0.000000 0.500000 F\n0.000000 0.311097 0.500000 F\n0.311097 0.311097 0.000000 F\n0.688903 0.688903 0.500000 F\n0.000000 0.688903 0.000000 F\n0.688903 0.000000 0.000000 F\n",
"nsites": 10,
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"elements": [
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"Mn",
"F"
],
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"density": 3.4648735569142985,
"density_atomic": 0.08776482490999614,
"volume": 113.94086423866416,
"volume_molar": 6.861679227612858,
"formula_full": "Li2 Mn2 F6",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -63.83962293,
"energy_per_atom": -6.383962293,
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"updated_at": "2021-11-28T01:35:48.209000Z",
"spacegroup": 182
},
{
"id": "mp-754677",
"created_at": "2022-09-04T14:46:27.021210Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n4.206387 2.984886 0.000000\n-4.206387 2.984886 0.000000\n0.000000 2.975773 9.076915\nLi Fe O F\n8 4 8 4\ndirect\n0.368691 0.115920 0.274468 Li\n0.115920 0.368691 0.774468 Li\n0.811061 0.047535 0.394140 Li\n0.957180 0.204698 0.087932 Li\n0.047535 0.811061 0.894140 Li\n0.204698 0.957180 0.587932 Li\n0.869467 0.616850 0.259541 Li\n0.616850 0.869467 0.759541 Li\n0.458898 0.709337 0.079625 Fe\n0.302992 0.554479 0.394014 Fe\n0.709337 0.458898 0.579625 Fe\n0.554479 0.302992 0.894014 Fe\n0.607517 0.865146 0.245180 O\n0.527527 0.312549 0.429662 O\n0.040683 0.758955 0.429373 O\n0.865146 0.607517 0.745180 O\n0.147930 0.389276 0.245424 O\n0.312548 0.527527 0.929662 O\n0.758955 0.040683 0.929373 O\n0.389276 0.147930 0.745424 O\n0.202470 0.948518 0.079512 F\n0.714808 0.467515 0.081128 F\n0.948518 0.202470 0.579512 F\n0.467515 0.714808 0.581128 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.518019129642411,
"density_atomic": 0.10529457643536082,
"volume": 227.93196774701246,
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"formula_full": "Li8 Fe4 O8 F4",
"formula_reduced": "Li2FeO2F",
"formula_anonymous": "ABC2D2",
"energy": -150.42459152,
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"updated_at": "2021-11-28T01:37:39.733000Z",
"spacegroup": 9
},
{
"id": "mp-754678",
"created_at": "2022-09-04T14:48:30.580968Z",
"structure_string": "Ba1 Ta1 O3\n1.0\n4.130846 0.000000 0.000000\n0.000000 4.130846 0.000000\n0.000000 0.000000 4.130846\nBa Ta O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ta\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.628535380730046,
"density_atomic": 0.07093376154391905,
"volume": 70.48829628052674,
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"formula_full": "Ba1 Ta1 O3",
"formula_reduced": "BaTaO3",
"formula_anonymous": "ABC3",
"energy": -44.97524097,
"energy_per_atom": -8.995048194,
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"updated_at": "2021-11-28T01:39:51.305000Z",
"spacegroup": 221
},
{
"id": "mp-754679",
"created_at": "2022-09-04T14:48:06.656478Z",
"structure_string": "Li5 V2 Fe3 O10\n1.0\n5.165950 0.000000 0.000000\n-0.870921 5.137791 0.000000\n-2.560749 -2.118067 7.077196\nLi V Fe O\n5 2 3 10\ndirect\n0.185798 0.496779 0.406660 Li\n0.392077 0.493313 0.785317 Li\n0.000000 0.000000 0.500000 Li\n0.607923 0.506687 0.214683 Li\n0.814202 0.503221 0.593340 Li\n0.591118 0.985833 0.680961 V\n0.408882 0.014167 0.319039 V\n0.000000 0.500000 0.000000 Fe\n0.198729 0.996134 0.891063 Fe\n0.801271 0.003866 0.108937 Fe\n0.804956 0.773047 0.851788 O\n0.591498 0.220039 0.935461 O\n0.405426 0.236110 0.542770 O\n0.014165 0.764403 0.243542 O\n0.218378 0.768811 0.659958 O\n0.781622 0.231189 0.340042 O\n0.985835 0.235597 0.756458 O\n0.594574 0.763890 0.457230 O\n0.408502 0.779961 0.064539 O\n0.195044 0.226953 0.148212 O\n",
"nsites": 20,
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"volume": 187.83990306221426,
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"formula_full": "Li5 V2 Fe3 O10",
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"formula_anonymous": "A2B3C5D10",
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"updated_at": "2021-11-28T01:38:32.124000Z",
"spacegroup": 2
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{
"id": "mp-754680",
"created_at": "2022-09-04T14:42:46.598288Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.282936 0.000000 0.000000\n0.138790 6.246968 0.000000\n0.269349 1.710288 7.771016\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.566205 0.870150 0.802727 Li\n0.932776 0.630434 0.697295 Li\n0.065332 0.368481 0.301552 Li\n0.432061 0.130354 0.197797 Li\n0.428407 0.410308 0.823773 Mn\n0.069137 0.091698 0.676868 Mn\n0.573186 0.590864 0.177233 Mn\n0.931951 0.907493 0.326699 Fe\n0.430599 0.765272 0.495933 B\n0.926388 0.261562 0.000049 B\n0.072926 0.737643 0.002382 B\n0.571677 0.235532 0.500994 B\n0.330967 0.703624 0.973977 O\n0.921176 0.834070 0.867306 O\n0.035273 0.340220 0.834899 O\n0.169241 0.794825 0.519763 O\n0.576885 0.666244 0.632195 O\n0.543886 0.845072 0.332979 O\n0.463351 0.158331 0.666282 O\n0.419592 0.335538 0.367672 O\n0.829963 0.202924 0.472782 O\n0.964929 0.662252 0.167599 O\n0.075803 0.160302 0.133919 O\n0.668288 0.296805 0.027323 O\n",
"nsites": 24,
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"elements": [
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"B",
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],
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"density": 3.1316035501918305,
"density_atomic": 0.09358124264870446,
"volume": 256.46165108208527,
"volume_molar": 6.435200676493015,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -188.76223316,
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"updated_at": "2021-11-28T01:35:50.295000Z",
"spacegroup": 1
},
{
"id": "mp-754681",
"created_at": "2022-09-04T14:45:04.124838Z",
"structure_string": "Mn3 Cr2 Sb3 O16\n1.0\n6.086893 0.031637 0.010580\n-3.016049 5.223837 0.000078\n0.014838 0.008730 9.046674\nMn Cr Sb O\n3 2 3 16\ndirect\n0.661600 0.830803 0.214706 Mn\n0.827139 0.662423 0.710125 Mn\n0.827128 0.164737 0.710130 Mn\n0.340179 0.670082 0.492845 Cr\n0.682153 0.341096 0.984071 Cr\n0.164147 0.830663 0.209828 Sb\n0.164140 0.333505 0.209820 Sb\n0.329189 0.164598 0.709473 Sb\n0.162900 0.832141 0.604177 O\n0.043628 0.521810 0.347107 O\n0.306259 0.653156 0.086161 O\n0.023030 0.011516 0.326789 O\n0.988887 0.994466 0.815739 O\n0.162873 0.330767 0.604188 O\n0.475129 0.952280 0.337391 O\n0.475102 0.522830 0.337400 O\n0.334594 0.167318 0.096661 O\n0.675213 0.837619 0.603305 O\n0.531138 0.483085 0.837654 O\n0.531158 0.048063 0.837661 O\n0.672136 0.336056 0.599937 O\n0.835469 0.670671 0.105168 O\n0.951328 0.475686 0.830232 O\n0.835481 0.164829 0.105153 O\n",
"nsites": 24,
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"elements": [
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"density": 5.122744176222535,
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"formula_full": "Mn3 Cr2 Sb3 O16",
"formula_reduced": "Mn3Cr2Sb3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -183.92313076,
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"updated_at": "2021-11-28T01:36:47.447000Z",
"spacegroup": 8
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{
"id": "mp-754682",
"created_at": "2022-09-04T14:46:53.023874Z",
"structure_string": "Li2 Ti1 Co3 O8\n1.0\n4.952770 -2.879552 0.000000\n4.952770 2.879552 0.000000\n3.278592 0.000000 4.698147\nLi Ti Co O\n2 1 3 8\ndirect\n0.876658 0.876658 0.876658 Li\n0.123342 0.123342 0.123342 Li\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.287691 0.741861 0.741861 O\n0.741861 0.287691 0.741861 O\n0.263698 0.263698 0.263698 O\n0.741861 0.741861 0.287691 O\n0.258139 0.258139 0.712309 O\n0.736302 0.736302 0.736302 O\n0.258139 0.712309 0.258139 O\n0.712309 0.258139 0.258139 O\n",
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"elements": [
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"density": 4.541980597892114,
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"volume": 134.007678257015,
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"formula_full": "Li2 Ti1 Co3 O8",
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"formula_anonymous": "AB2C3D8",
"energy": -100.32869261,
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"spacegroup": 166
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{
"id": "mp-754683",
"created_at": "2022-09-04T14:46:13.027513Z",
"structure_string": "V6 O12 F6\n1.0\n5.136122 0.000000 0.000000\n2.509936 4.499642 0.000000\n0.174359 0.204691 13.015934\nV O F\n6 12 6\ndirect\n0.952995 0.074734 0.500124 V\n0.032978 0.932518 0.996320 V\n0.619761 0.680622 0.163586 V\n0.293231 0.327525 0.333597 V\n0.647376 0.715186 0.666326 V\n0.396310 0.299534 0.833869 V\n0.431745 0.586995 0.249063 O\n0.751101 0.907633 0.583824 O\n0.249903 0.660360 0.914223 O\n0.925760 0.754317 0.083075 O\n0.415786 0.989521 0.750620 O\n0.576882 0.410672 0.751060 O\n0.344999 0.918840 0.080886 O\n0.668724 0.256348 0.419063 O\n0.016976 0.413443 0.251159 O\n0.669689 0.081487 0.918814 O\n0.911971 0.331969 0.585289 O\n0.259446 0.080406 0.417670 O\n0.599464 0.003284 0.249461 F\n0.084195 0.659718 0.415668 F\n0.987990 0.584065 0.750167 F\n0.334541 0.738252 0.584631 F\n0.080990 0.249218 0.916928 F\n0.747185 0.343355 0.084575 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.376376132358767,
"density_atomic": 0.07978525014155972,
"volume": 300.8074795456275,
"volume_molar": 7.5479374311857885,
"formula_full": "V6 O12 F6",
"formula_reduced": "VO2F",
"formula_anonymous": "ABC2",
"energy": -183.97263819,
"energy_per_atom": -7.66552659125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.75663819,
"band_gap": 1.6827,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.133000Z",
"spacegroup": 1
}
]
}