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{
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"results": [
{
"id": "mp-756571",
"created_at": "2022-09-04T14:46:02.466709Z",
"structure_string": "Li3 V4 Ni1 O12\n1.0\n-1.539123 1.382156 5.462673\n6.859897 -0.097225 -0.113782\n-0.827199 6.806614 0.113551\nLi V Ni O\n3 4 1 12\ndirect\n0.749973 0.092321 0.092184 Li\n0.249996 0.242944 0.243026 Li\n0.750013 0.759923 0.759812 Li\n0.269391 0.389424 0.800687 V\n0.230660 0.800651 0.389367 V\n0.767002 0.198636 0.610624 V\n0.732944 0.610498 0.198606 V\n0.250001 0.910991 0.911059 Ni\n0.645193 0.014557 0.784047 O\n0.854903 0.783885 0.014466 O\n0.821517 0.095690 0.371807 O\n0.678293 0.371751 0.095637 O\n0.160623 0.215015 0.982570 O\n0.339290 0.982521 0.214884 O\n0.564934 0.363237 0.641009 O\n0.935035 0.641012 0.363284 O\n0.061442 0.354484 0.637825 O\n0.438642 0.637939 0.354458 O\n0.328121 0.630879 0.903715 O\n0.172030 0.903640 0.630932 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 3.125523044600666,
"density_atomic": 0.07920606726256102,
"volume": 252.50590884283892,
"volume_molar": 7.6031306289165235,
"formula_full": "Li3 V4 Ni1 O12",
"formula_reduced": "Li3V4NiO12",
"formula_anonymous": "AB3C4D12",
"energy": -151.47968777,
"energy_per_atom": -7.5739843884999996,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.074000Z",
"spacegroup": 5
},
{
"id": "mp-756572",
"created_at": "2022-09-04T14:43:50.755306Z",
"structure_string": "Li1 V1 Te2 W1 O12\n1.0\n5.138040 0.000000 0.000000\n0.003329 5.286143 0.000000\n0.018612 0.358189 7.380095\nLi V Te W O\n1 1 2 1 12\ndirect\n0.499460 0.051331 0.287037 Li\n0.491552 0.490907 0.509007 V\n0.501966 0.494837 0.998846 Te\n0.992557 0.991922 0.495285 Te\n0.005431 0.993556 0.990702 W\n0.696271 0.792386 0.434410 O\n0.892149 0.989089 0.747032 O\n0.687310 0.177766 0.055025 O\n0.786234 0.287675 0.438981 O\n0.191643 0.302944 0.939964 O\n0.606639 0.485578 0.745431 O\n0.395520 0.491610 0.244998 O\n0.811190 0.688274 0.048255 O\n0.207073 0.689533 0.546632 O\n0.313347 0.805128 0.940906 O\n0.119261 0.993912 0.244328 O\n0.302396 0.187953 0.540360 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Li",
"V",
"Te",
"W",
"O"
],
"chemical_system": "Li-O-Te-V-W",
"density": 5.707114513993044,
"density_atomic": 0.08481068690532774,
"volume": 200.44643688568067,
"volume_molar": 7.100686222153088,
"formula_full": "Li1 V1 Te2 W1 O12",
"formula_reduced": "LiVTe2WO12",
"formula_anonymous": "ABCD2E12",
"energy": -120.15833833,
"energy_per_atom": -7.06813754882353,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -105.77633833,
"band_gap": 1.2441,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.300000Z",
"spacegroup": 1
},
{
"id": "mp-756573",
"created_at": "2022-09-04T14:42:50.394299Z",
"structure_string": "Cu1 Te4 O12\n1.0\n5.217186 0.000000 0.000000\n0.009957 5.431437 0.000000\n0.016177 0.401695 7.532460\nCu Te O\n1 4 12\ndirect\n0.001222 0.521708 0.255294 Cu\n0.001777 0.983292 0.981965 Te\n0.498766 0.477101 0.498428 Te\n0.004111 0.975731 0.493816 Te\n0.496789 0.472866 0.981317 Te\n0.698280 0.775707 0.428476 O\n0.875605 0.978137 0.737713 O\n0.694180 0.172504 0.048350 O\n0.814363 0.291775 0.421408 O\n0.189033 0.288466 0.926638 O\n0.626528 0.475316 0.739319 O\n0.373610 0.471706 0.239195 O\n0.810242 0.663666 0.050999 O\n0.186411 0.660109 0.545224 O\n0.305966 0.781358 0.927798 O\n0.109489 0.964299 0.236920 O\n0.313627 0.164858 0.546440 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-O-Te",
"density": 5.958751396938612,
"density_atomic": 0.07964545921115387,
"volume": 213.44594115441112,
"volume_molar": 7.561185307544357,
"formula_full": "Cu1 Te4 O12",
"formula_reduced": "Cu(TeO3)4",
"formula_anonymous": "AB4C12",
"energy": -97.16961503,
"energy_per_atom": -5.715859707647059,
"energy_above_hull": null,
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"energy_uncorrected": -88.92561503,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0297091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.097000Z",
"spacegroup": 1
},
{
"id": "mp-756574",
"created_at": "2022-09-04T14:44:28.325914Z",
"structure_string": "Li12 Al8 V4 O24\n1.0\n0.625141 -0.095227 7.813217\n5.252521 5.787334 -1.195124\n-5.239615 5.925609 1.137227\nLi Al V O\n12 8 4 24\ndirect\n0.094011 0.509699 0.333107 Li\n0.094178 0.009725 0.832835 Li\n0.905983 0.490300 0.666896 Li\n0.905820 0.990280 0.167166 Li\n0.422020 0.506504 0.155346 Li\n0.421787 0.006197 0.655003 Li\n0.577978 0.493498 0.844654 Li\n0.578213 0.993806 0.344997 Li\n0.746613 0.668914 0.164435 Li\n0.746499 0.169220 0.663723 Li\n0.253386 0.331095 0.835567 Li\n0.253502 0.830786 0.336281 Li\n0.589258 0.173405 0.992953 Al\n0.589196 0.673443 0.493189 Al\n0.410745 0.826597 0.007051 Al\n0.410801 0.326554 0.506813 Al\n0.076875 0.663444 0.009413 Al\n0.076824 0.163267 0.509228 Al\n0.923120 0.336554 0.990594 Al\n0.923175 0.836729 0.490772 Al\n0.752372 0.332342 0.334753 V\n0.247618 0.667650 0.665238 V\n0.751604 0.831334 0.835953 V\n0.248383 0.168656 0.164055 V\n0.254662 0.818482 0.846492 O\n0.254197 0.318655 0.346519 O\n0.745354 0.181504 0.153493 O\n0.745808 0.681347 0.653481 O\n0.073629 0.180275 0.007861 O\n0.074342 0.680413 0.508248 O\n0.926376 0.819729 0.992141 O\n0.925659 0.319574 0.491741 O\n0.581394 0.496491 0.356269 O\n0.581526 0.996845 0.856317 O\n0.418627 0.503514 0.643710 O\n0.418476 0.003156 0.143689 O\n0.427456 0.316513 0.002914 O\n0.427155 0.816115 0.502964 O\n0.572545 0.683488 0.997090 O\n0.572844 0.183892 0.497039 O\n0.245140 0.681087 0.149186 O\n0.245105 0.181210 0.649289 O\n0.754858 0.318920 0.850816 O\n0.754893 0.818792 0.350715 O\n0.924783 0.491265 0.149166 O\n0.924527 0.991322 0.649313 O\n0.075208 0.508738 0.850839 O\n0.075474 0.008675 0.350687 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Al",
"V",
"O"
],
"chemical_system": "Al-Li-O-V",
"density": 3.0140569970420965,
"density_atomic": 0.09823606303841657,
"volume": 488.61892990590366,
"volume_molar": 6.130274945612344,
"formula_full": "Li12 Al8 V4 O24",
"formula_reduced": "Li3Al2VO6",
"formula_anonymous": "AB2C3D6",
"energy": -343.31067672,
"energy_per_atom": -7.152305765,
"energy_above_hull": null,
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"energy_uncorrected": -320.02267672,
"band_gap": 1.9332000000000005,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.102000Z",
"spacegroup": 2
},
{
"id": "mp-756575",
"created_at": "2022-09-04T14:47:05.810547Z",
"structure_string": "Mn3 Cr1 O8\n1.0\n5.091823 -2.924478 0.000000\n5.091823 2.924478 0.000000\n3.412155 0.000000 4.778748\nMn Cr O\n3 1 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Cr\n0.267539 0.267539 0.267539 O\n0.269683 0.766562 0.766562 O\n0.766562 0.269683 0.766562 O\n0.732461 0.732461 0.732461 O\n0.766562 0.766562 0.269683 O\n0.730317 0.233438 0.233438 O\n0.233438 0.730317 0.233438 O\n0.233438 0.233438 0.730317 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.023068415944803,
"density_atomic": 0.08431706175270351,
"volume": 142.31994984829078,
"volume_molar": 7.142256424521231,
"formula_full": "Mn3 Cr1 O8",
"formula_reduced": "Mn3CrO8",
"formula_anonymous": "AB3C8",
"energy": -98.42915349999998,
"energy_per_atom": -8.202429458333333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -85.9301535,
"band_gap": 0.5288,
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"is_magnetic": true,
"total_magnetization": 10.996964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.445000Z",
"spacegroup": 166
},
{
"id": "mp-756577",
"created_at": "2022-09-04T14:45:09.231133Z",
"structure_string": "Li8 Mn2 Nb2 W4 O24\n1.0\n-5.435991 2.874344 -4.249936\n-4.824783 6.288618 4.392778\n5.447257 2.894060 -4.251207\nLi Mn Nb W O\n8 2 2 4 24\ndirect\n0.568294 0.272635 0.434926 Li\n0.068307 0.272621 0.934897 Li\n0.316176 0.799698 0.179652 Li\n0.816137 0.799697 0.679598 Li\n0.303011 0.801770 0.694719 Li\n0.802928 0.801790 0.194808 Li\n0.604643 0.256504 0.893686 Li\n0.104620 0.256523 0.393683 Li\n0.498509 0.998355 0.500869 Mn\n0.998740 0.998115 0.000851 Mn\n0.233459 0.518269 0.264969 Nb\n0.733438 0.518229 0.764860 Nb\n0.241331 0.496929 0.754185 W\n0.998810 0.012842 0.509244 W\n0.498802 0.012836 0.009273 W\n0.741311 0.496909 0.254163 W\n0.539611 0.426073 0.767338 O\n0.039551 0.426237 0.267537 O\n0.214483 0.724990 0.915843 O\n0.714498 0.724972 0.415805 O\n0.042013 0.044007 0.274221 O\n0.542022 0.044037 0.774266 O\n0.225305 0.427068 0.956837 O\n0.725325 0.427041 0.456863 O\n0.280982 0.934016 0.517464 O\n0.781017 0.933991 0.017505 O\n0.068585 0.749218 0.307814 O\n0.568571 0.749211 0.807824 O\n0.947602 0.245017 0.673759 O\n0.447597 0.244976 0.173755 O\n0.732592 0.047200 0.464445 O\n0.232619 0.047163 0.964457 O\n0.795023 0.557938 0.026014 O\n0.295134 0.558044 0.526173 O\n0.985459 0.934232 0.711298 O\n0.485469 0.934365 0.211413 O\n0.821402 0.266390 0.053234 O\n0.321342 0.266463 0.553234 O\n0.475801 0.558011 0.206039 O\n0.975885 0.558022 0.706082 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"Nb",
"W",
"O"
],
"chemical_system": "Li-Mn-Nb-O-W",
"density": 5.68968547756548,
"density_atomic": 0.0931999503669309,
"volume": 429.18477791585553,
"volume_molar": 6.461527861646553,
"formula_full": "Li8 Mn2 Nb2 W4 O24",
"formula_reduced": "Li4MnNb(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -320.54495002,
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"updated_at": "2021-11-28T01:36:55.327000Z",
"spacegroup": 1
},
{
"id": "mp-756578",
"created_at": "2022-09-04T14:46:06.306604Z",
"structure_string": "La2 Mg2 I10\n1.0\n2.180714 -7.569707 0.000000\n2.180714 7.569707 0.000000\n0.000000 0.000000 17.476298\nLa Mg I\n2 2 10\ndirect\n0.515396 0.484604 0.250000 La\n0.484604 0.515396 0.750000 La\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.900136 0.099864 0.144072 I\n0.900136 0.099864 0.355928 I\n0.608478 0.391522 0.065690 I\n0.832925 0.167075 0.750000 I\n0.608478 0.391522 0.434310 I\n0.391522 0.608478 0.565690 I\n0.391522 0.608478 0.934310 I\n0.167075 0.832925 0.250000 I\n0.099864 0.900136 0.644072 I\n0.099864 0.900136 0.855928 I\n",
"nsites": 14,
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"elements": [
"La",
"Mg",
"I"
],
"chemical_system": "I-La-Mg",
"density": 4.591761629086366,
"density_atomic": 0.02426447041930244,
"volume": 576.9752958986061,
"volume_molar": 24.81876033531469,
"formula_full": "La2 Mg2 I10",
"formula_reduced": "LaMgI5",
"formula_anonymous": "ABC5",
"energy": -50.62821247,
"energy_per_atom": -3.6163008907142857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:26.772000Z",
"spacegroup": 63
},
{
"id": "mp-756579",
"created_at": "2022-09-04T14:42:50.356322Z",
"structure_string": "Li4 Al2 Co2 O8\n1.0\n5.463407 0.000000 0.000000\n0.000000 5.013078 0.000000\n0.000000 4.965768 6.347018\nLi Al Co O\n4 2 2 8\ndirect\n0.335502 0.257378 0.246276 Li\n0.830826 0.506521 0.996157 Li\n0.664498 0.257378 0.746276 Li\n0.169174 0.506521 0.496157 Li\n0.673726 0.751086 0.246416 Al\n0.326274 0.751086 0.746416 Al\n0.166870 0.998951 0.002801 Co\n0.833130 0.998951 0.502801 Co\n0.681707 0.380685 0.261132 O\n0.180848 0.647097 0.977082 O\n0.162699 0.079353 0.515347 O\n0.637978 0.867530 0.731888 O\n0.318293 0.380685 0.761132 O\n0.819152 0.647097 0.477082 O\n0.837301 0.079353 0.015347 O\n0.362022 0.867530 0.231888 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-Li-O",
"density": 3.129249704211288,
"density_atomic": 0.09204119231368135,
"volume": 173.83521005976473,
"volume_molar": 6.542875650150445,
"formula_full": "Li4 Al2 Co2 O8",
"formula_reduced": "Li2AlCoO4",
"formula_anonymous": "ABC2D4",
"energy": -106.44657545,
"energy_per_atom": -6.652910965625,
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"updated_at": "2021-11-28T01:36:12.092000Z",
"spacegroup": 7
},
{
"id": "mp-756580",
"created_at": "2022-09-04T14:47:56.717683Z",
"structure_string": "Sr2 Lu4 O8\n1.0\n1.656307 -5.473285 0.000000\n1.656307 5.473285 0.000000\n0.000000 0.000000 11.024856\nSr Lu O\n2 4 8\ndirect\n0.389298 0.610702 0.250000 Sr\n0.610702 0.389298 0.750000 Sr\n0.866034 0.133966 0.928256 Lu\n0.866034 0.133966 0.571744 Lu\n0.133966 0.866034 0.071744 Lu\n0.133966 0.866034 0.428256 Lu\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.946139 0.053861 0.750000 O\n0.763846 0.236154 0.106844 O\n0.763846 0.236154 0.393156 O\n0.236154 0.763846 0.606844 O\n0.236154 0.763846 0.893156 O\n0.053861 0.946139 0.250000 O\n",
"nsites": 14,
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"elements": [
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"Lu",
"O"
],
"chemical_system": "Lu-O-Sr",
"density": 8.333028971410306,
"density_atomic": 0.07003839965465777,
"volume": 199.8903468530203,
"volume_molar": 8.598341466529366,
"formula_full": "Sr2 Lu4 O8",
"formula_reduced": "SrLu2O4",
"formula_anonymous": "AB2C4",
"energy": -114.29143915,
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"band_gap": 3.3411,
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"total_magnetization": 8.4e-06,
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"updated_at": "2021-11-28T01:38:18.486000Z",
"spacegroup": 63
},
{
"id": "mp-756581",
"created_at": "2022-09-04T14:47:38.710976Z",
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"elements": [
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"formula_full": "Li2 Nd2 Ti4 O12",
"formula_reduced": "LiNdTi2O6",
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},
{
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"density": 3.8294619918184454,
"density_atomic": 0.08808308013371788,
"volume": 363.29338110589663,
"volume_molar": 6.836887119362607,
"formula_full": "Li8 Co4 Ge4 O16",
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"updated_at": "2021-11-28T01:34:59.183000Z",
"spacegroup": 7
},
{
"id": "mp-756583",
"created_at": "2022-09-04T14:40:28.109809Z",
"structure_string": "Li4 V5 Cu1 Cl1 O15\n1.0\n8.963251 0.000000 0.000000\n0.000000 8.963251 0.000000\n0.000000 0.000000 5.501503\nLi V Cu Cl O\n4 5 1 1 15\ndirect\n0.190074 0.175763 0.437037 Li\n0.824237 0.190074 0.437037 Li\n0.175763 0.809926 0.437037 Li\n0.809926 0.824237 0.437037 Li\n0.640500 0.140122 0.901259 V\n0.140122 0.359500 0.901259 V\n0.500000 0.500000 0.865393 V\n0.859878 0.640500 0.901259 V\n0.359500 0.859878 0.901259 V\n0.000000 0.000000 0.803607 Cu\n0.000000 0.000000 0.270419 Cl\n0.500000 0.000000 0.844396 O\n0.801563 0.087085 0.745759 O\n0.674449 0.154639 0.198550 O\n0.087085 0.198437 0.745759 O\n0.584870 0.312753 0.778021 O\n0.154639 0.325551 0.198550 O\n0.312753 0.415130 0.778021 O\n0.000000 0.500000 0.844396 O\n0.500000 0.500000 0.158352 O\n0.687247 0.584870 0.778021 O\n0.845361 0.674449 0.198550 O\n0.415130 0.687247 0.778021 O\n0.912915 0.801563 0.745759 O\n0.325551 0.845361 0.198550 O\n0.198437 0.912915 0.745759 O\n",
"nsites": 26,
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"elements": [
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"chemical_system": "Cl-Cu-Li-O-V",
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"formula_full": "Li4 V5 Cu1 Cl1 O15",
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"updated_at": "2021-11-28T01:34:49.733000Z",
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}
]
}