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{
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"results": [
{
"id": "mp-759502",
"created_at": "2022-09-04T14:39:06.815519Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.198991 0.000000 0.000000\n-1.966875 7.097018 0.000000\n-1.724824 -2.875271 9.630246\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.351937 0.128903 0.279266 Li\n0.648063 0.871097 0.720734 Li\n0.744578 0.743201 0.248848 V\n0.255422 0.256799 0.751152 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.613764 0.286047 0.063029 P\n0.888858 0.207513 0.437384 P\n0.111142 0.792487 0.562616 P\n0.386236 0.713953 0.936971 P\n0.148754 0.794992 0.142304 H\n0.329991 0.682738 0.345508 H\n0.670009 0.317262 0.654492 H\n0.851246 0.205008 0.857696 H\n0.790669 0.157429 0.088018 O\n0.344771 0.219164 0.108408 O\n0.439468 0.715962 0.093434 O\n0.777369 0.502432 0.152984 O\n0.709536 0.998939 0.342052 O\n0.034842 0.881296 0.162520 O\n0.163832 0.269306 0.396920 O\n0.481010 0.625189 0.343777 O\n0.711997 0.339547 0.411728 O\n0.063052 0.789359 0.406143 O\n0.936948 0.210641 0.593857 O\n0.288003 0.660453 0.588272 O\n0.518990 0.374811 0.656223 O\n0.836168 0.730694 0.603080 O\n0.965158 0.118704 0.837480 O\n0.290464 0.001061 0.657948 O\n0.222631 0.497568 0.847016 O\n0.560532 0.284038 0.906566 O\n0.655229 0.780836 0.891592 O\n0.209331 0.842571 0.911982 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.120181897984214,
"density_atomic": 0.09568559539800041,
"volume": 355.3303907299564,
"volume_molar": 6.29367538023999,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -257.14288188,
"energy_per_atom": -7.563025937647059,
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"energy_uncorrected": -236.00488188,
"band_gap": 1.3166,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.402000Z",
"spacegroup": 2
},
{
"id": "mp-1222030",
"created_at": "2022-09-04T14:39:06.828826Z",
"structure_string": "Mn4 Fe8 P8 O44\n1.0\n7.920902 0.000000 0.000000\n0.000000 9.546198 0.000000\n0.000000 0.000000 9.673987\nMn Fe P O\n4 8 8 44\ndirect\n0.359977 0.383333 0.792417 Mn\n0.859977 0.616667 0.207583 Mn\n0.859977 0.116667 0.292417 Mn\n0.359977 0.883333 0.707583 Mn\n0.998810 0.502081 0.751235 Fe\n0.498810 0.997919 0.251235 Fe\n0.498810 0.497919 0.248765 Fe\n0.998810 0.002081 0.748765 Fe\n0.137492 0.879884 0.208131 Fe\n0.637492 0.120116 0.791869 Fe\n0.637492 0.620116 0.708131 Fe\n0.137492 0.379884 0.291869 Fe\n0.715439 0.392416 0.961752 P\n0.784713 0.892806 0.043079 P\n0.215439 0.607584 0.038248 P\n0.284713 0.107194 0.956921 P\n0.284713 0.607194 0.543079 P\n0.215439 0.107584 0.461752 P\n0.784713 0.392806 0.456921 P\n0.715439 0.892416 0.538248 P\n0.582569 0.470755 0.866578 O\n0.912778 0.975097 0.140279 O\n0.082569 0.529245 0.133422 O\n0.412778 0.024903 0.859721 O\n0.412778 0.524903 0.640279 O\n0.082569 0.029245 0.366578 O\n0.912778 0.475097 0.359721 O\n0.582569 0.970755 0.633422 O\n0.674777 0.234285 0.962055 O\n0.831398 0.734462 0.049967 O\n0.174777 0.765715 0.037945 O\n0.331398 0.265538 0.950033 O\n0.331398 0.765538 0.549967 O\n0.174777 0.265715 0.462055 O\n0.831398 0.234462 0.450033 O\n0.674777 0.734285 0.537945 O\n0.857299 0.149492 0.720606 O\n0.650363 0.654553 0.275205 O\n0.357299 0.850508 0.279394 O\n0.150363 0.345447 0.724795 O\n0.150363 0.845447 0.775205 O\n0.357299 0.350508 0.220606 O\n0.650363 0.154553 0.224795 O\n0.857299 0.649492 0.779394 O\n0.489319 0.255891 0.704922 O\n0.989319 0.744109 0.295078 O\n0.489319 0.755891 0.795078 O\n0.989319 0.244109 0.204922 O\n0.709405 0.453614 0.111307 O\n0.796828 0.943176 0.891628 O\n0.209405 0.546386 0.888693 O\n0.296828 0.056824 0.108372 O\n0.296828 0.556824 0.391628 O\n0.209405 0.046386 0.611307 O\n0.796828 0.443176 0.608372 O\n0.709405 0.953614 0.388693 O\n0.895503 0.411942 0.904468 O\n0.603330 0.913622 0.094439 O\n0.395503 0.588058 0.095532 O\n0.103330 0.086378 0.905561 O\n0.103330 0.586378 0.594439 O\n0.395503 0.088058 0.404468 O\n0.603330 0.413622 0.405561 O\n0.895503 0.911942 0.595532 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.6735933486325965,
"density_atomic": 0.08749221198172694,
"volume": 731.4936786987009,
"volume_molar": 6.883059215896548,
"formula_full": "Mn4 Fe8 P8 O44",
"formula_reduced": "MnFe2P2O11",
"formula_anonymous": "AB2C2D11",
"energy": -487.24668271,
"energy_per_atom": -7.61322941734375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -432.29868271,
"band_gap": 0.0030000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9997213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.844000Z",
"spacegroup": 33
},
{
"id": "mp-1174271",
"created_at": "2022-09-04T14:39:06.840776Z",
"structure_string": "Li7 Co5 O12\n1.0\n2.878531 0.000000 0.000000\n-1.375095 7.529383 0.000000\n-0.067319 -1.818874 9.611579\nLi Co O\n7 5 12\ndirect\n0.750535 0.000269 0.748532 Li\n0.249465 0.999731 0.251468 Li\n0.421253 0.340644 0.755618 Li\n0.921032 0.336341 0.247830 Li\n0.078968 0.663659 0.752170 Li\n0.578747 0.659356 0.244382 Li\n0.000000 0.500000 0.000000 Li\n0.670510 0.825830 0.997544 Co\n0.329490 0.174170 0.002456 Co\n0.165492 0.833114 0.497664 Co\n0.834508 0.166886 0.502336 Co\n0.500000 0.500000 0.500000 Co\n0.215762 0.920019 0.895938 O\n0.708640 0.917163 0.378857 O\n0.872984 0.235371 0.891140 O\n0.380627 0.259538 0.387786 O\n0.552187 0.609323 0.884516 O\n0.040226 0.580465 0.383304 O\n0.291360 0.082837 0.621143 O\n0.784238 0.079981 0.104062 O\n0.959774 0.419535 0.616696 O\n0.447813 0.390677 0.115484 O\n0.619373 0.740462 0.612214 O\n0.127016 0.764629 0.108860 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.266554576944881,
"density_atomic": 0.11520894556432981,
"volume": 208.31715699193686,
"volume_molar": 5.2271468422019245,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -149.42819411,
"energy_per_atom": -6.226174754583333,
"energy_above_hull": null,
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"energy_uncorrected": -132.99419411,
"band_gap": 0.6856,
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"is_magnetic": true,
"total_magnetization": 1.9999902,
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"updated_at": "2021-11-28T01:34:29.616000Z",
"spacegroup": 2
},
{
"id": "mp-776978",
"created_at": "2022-09-04T14:48:23.501139Z",
"structure_string": "Li4 Mn3 V3 Sb2 O16\n1.0\n6.068222 0.000000 0.000000\n-2.903302 5.177966 0.000000\n-0.275672 -0.167387 9.785510\nLi Mn V Sb O\n4 3 3 2 16\ndirect\n0.319302 0.659001 0.902240 Li\n0.005416 0.005082 0.989032 Li\n0.013051 0.007445 0.487754 Li\n0.662213 0.329317 0.403040 Li\n0.667143 0.834013 0.210121 Mn\n0.829219 0.661544 0.711963 Mn\n0.828920 0.167753 0.711973 Mn\n0.174459 0.828241 0.213554 V\n0.174555 0.350271 0.217461 V\n0.341072 0.170778 0.717175 V\n0.337377 0.668815 0.488233 Sb\n0.661857 0.332359 0.988087 Sb\n0.179104 0.840345 0.592309 O\n0.034396 0.508640 0.344901 O\n0.307725 0.638326 0.106315 O\n0.027963 0.023756 0.300258 O\n0.998863 0.999638 0.799590 O\n0.180830 0.339736 0.593321 O\n0.466619 0.959722 0.348646 O\n0.466038 0.504249 0.349290 O\n0.338352 0.173453 0.098440 O\n0.679729 0.840105 0.590241 O\n0.501363 0.473416 0.852278 O\n0.499396 0.027946 0.853437 O\n0.663739 0.331914 0.615116 O\n0.846925 0.671121 0.089697 O\n0.949292 0.474404 0.842666 O\n0.845082 0.178912 0.090701 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb-V",
"density": 4.563068492021029,
"density_atomic": 0.09106550728585938,
"volume": 307.470971551353,
"volume_molar": 6.6129766796292975,
"formula_full": "Li4 Mn3 V3 Sb2 O16",
"formula_reduced": "Li4Mn3V3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -212.9539334,
"energy_per_atom": -7.605497621428571,
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"energy_uncorrected": -191.8579334,
"band_gap": 0.3523,
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"updated_at": "2021-11-28T01:39:38.893000Z",
"spacegroup": 1
},
{
"id": "mp-1174710",
"created_at": "2022-09-04T14:48:19.252581Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.973711 0.000000 0.000000\n0.432968 5.945966 0.000000\n1.362581 1.668309 14.135243\nLi Mn Co O\n8 2 4 14\ndirect\n0.005688 0.496949 0.995488 Li\n0.575948 0.795528 0.853059 Li\n0.139409 0.075850 0.719077 Li\n0.426151 0.212785 0.144808 Li\n0.858494 0.927495 0.284516 Li\n0.285002 0.642963 0.429222 Li\n0.711560 0.358005 0.574310 Li\n0.567623 0.278302 0.853594 Li\n0.005101 0.007186 0.995424 Mn\n0.285857 0.141500 0.429361 Mn\n0.137062 0.560767 0.720678 Co\n0.712435 0.854247 0.573508 Co\n0.859182 0.431005 0.285009 Co\n0.435882 0.716651 0.143241 Co\n0.520334 0.775347 0.005640 O\n0.061132 0.029403 0.867072 O\n0.617466 0.342176 0.713483 O\n0.899631 0.477424 0.147676 O\n0.328729 0.190031 0.289681 O\n0.755934 0.893692 0.435632 O\n0.183268 0.617484 0.582530 O\n0.476778 0.220052 0.000476 O\n0.079926 0.543861 0.843996 O\n0.670842 0.808460 0.707309 O\n0.960469 0.950284 0.137131 O\n0.384700 0.667471 0.278669 O\n0.814404 0.390127 0.421895 O\n0.240995 0.094958 0.567513 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1533058711636,
"density_atomic": 0.11202980282685009,
"volume": 249.93349353007397,
"volume_molar": 5.375480995273767,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.46243598,
"energy_per_atom": -6.516515570714286,
"energy_above_hull": null,
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"energy_uncorrected": -162.95643598,
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"updated_at": "2021-11-28T01:38:59.745000Z",
"spacegroup": 1
},
{
"id": "mp-1217806",
"created_at": "2022-09-04T14:39:06.673338Z",
"structure_string": "Tb8 Gd4 Ga20 O48\n1.0\n-6.232927 6.232927 6.232188\n6.232927 -6.232927 6.232188\n6.232927 6.232927 -6.232188\nTb Gd Ga O\n8 4 20 48\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500000 Tb\n0.750044 0.875000 0.375044 Tb\n0.499956 0.375000 0.624956 Tb\n0.625000 0.500044 0.375044 Tb\n0.125000 0.249956 0.624956 Tb\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000127 0.375000 0.125127 Gd\n0.249873 0.875000 0.874873 Gd\n0.125000 0.750127 0.125127 Gd\n0.625000 0.999873 0.874873 Gd\n0.749564 0.375000 0.874564 Ga\n0.500436 0.875000 0.125436 Ga\n0.125000 0.000224 0.375224 Ga\n0.625000 0.749776 0.624776 Ga\n0.250189 0.250189 0.000000 Ga\n0.999811 0.499811 0.500000 Ga\n0.999776 0.875000 0.624776 Ga\n0.250224 0.375000 0.375224 Ga\n0.625000 0.250436 0.125436 Ga\n0.125000 0.499564 0.874564 Ga\n0.500189 0.000189 0.500000 Ga\n0.749811 0.749811 0.000000 Ga\n0.375518 0.625145 0.250252 Ga\n0.875107 0.124855 0.250372 Ga\n0.874482 0.624735 0.749628 Ga\n0.374893 0.125266 0.749748 Ga\n0.874735 0.625107 0.250252 Ga\n0.375265 0.125518 0.250372 Ga\n0.875145 0.124893 0.749628 Ga\n0.374855 0.624482 0.749748 Ga\n0.253514 0.530952 0.334078 O\n0.053126 0.219048 0.222562 O\n0.996486 0.830564 0.777438 O\n0.196874 0.919436 0.665922 O\n0.079551 0.651434 0.871335 O\n0.170449 0.541784 0.071883 O\n0.780099 0.208216 0.128665 O\n0.469901 0.098566 0.928117 O\n0.793332 0.947411 0.045314 O\n0.902097 0.748018 0.954686 O\n0.347903 0.802589 0.345920 O\n0.456668 0.001982 0.654080 O\n0.498104 0.719925 0.167377 O\n0.697452 0.030075 0.278179 O\n0.751896 0.419273 0.721821 O\n0.552548 0.330727 0.832623 O\n0.669131 0.596764 0.626832 O\n0.580869 0.707701 0.427633 O\n0.969932 0.042299 0.373168 O\n0.280068 0.153236 0.572367 O\n0.957686 0.302622 0.455770 O\n0.846851 0.501916 0.544230 O\n0.403149 0.447379 0.155065 O\n0.292314 0.248084 0.844935 O\n0.669273 0.447452 0.167377 O\n0.580727 0.248104 0.278179 O\n0.969925 0.302548 0.721821 O\n0.280075 0.501896 0.832623 O\n0.957701 0.030068 0.626832 O\n0.846764 0.719932 0.427633 O\n0.403236 0.330869 0.373168 O\n0.292299 0.419131 0.572367 O\n0.498084 0.153149 0.455770 O\n0.697379 0.042314 0.544230 O\n0.751916 0.707686 0.155065 O\n0.552622 0.596851 0.844935 O\n0.080564 0.803126 0.334078 O\n0.169436 0.003514 0.222562 O\n0.780952 0.946874 0.777438 O\n0.469048 0.746486 0.665922 O\n0.791784 0.219901 0.871335 O\n0.901434 0.530099 0.071883 O\n0.348566 0.920449 0.128665 O\n0.458216 0.829551 0.928117 O\n0.251982 0.097903 0.045314 O\n0.052589 0.206668 0.954686 O\n0.998018 0.543332 0.345920 O\n0.197411 0.652097 0.654080 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Tb",
"Gd",
"Ga",
"O"
],
"chemical_system": "Ga-Gd-O-Tb",
"density": 6.966161803595334,
"density_atomic": 0.08260481615086222,
"volume": 968.4665341291359,
"volume_molar": 7.29030223734375,
"formula_full": "Tb8 Gd4 Ga20 O48",
"formula_reduced": "Tb2GdGa5O12",
"formula_anonymous": "AB2C5D12",
"energy": -628.05986642,
"energy_per_atom": -7.850748330250001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:32.420000Z",
"spacegroup": 98
},
{
"id": "mp-1188052",
"created_at": "2022-09-04T14:39:06.674526Z",
"structure_string": "Zr1 Ga1 Co2\n1.0\n0.000000 3.039806 3.039806\n3.039806 0.000000 3.039806\n3.039806 3.039806 0.000000\nZr Ga Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
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"elements": [
"Zr",
"Ga",
"Co"
],
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"density": 8.241288641484601,
"density_atomic": 0.07120203267132984,
"volume": 56.17817146406604,
"volume_molar": 8.457821404900525,
"formula_full": "Zr1 Ga1 Co2",
"formula_reduced": "ZrGaCo2",
"formula_anonymous": "ABC2",
"energy": -27.56031704,
"energy_per_atom": -6.89007926,
"energy_above_hull": null,
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"energy_uncorrected": -27.56031704,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:24.202000Z",
"spacegroup": 225
},
{
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{
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{
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"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n4.854654 -8.295318 -0.006062\n4.858085 8.297328 -0.004300\n2.582949 0.001325 6.675850\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.070523 0.431820 0.325041 Li\n0.319271 0.180690 0.674270 Li\n0.567130 0.928440 0.325728 Li\n0.820174 0.680856 0.675924 Li\n0.257717 0.257216 0.269945 Mn\n0.991912 0.490065 0.730712 Mn\n0.757672 0.756958 0.271786 V\n0.493979 0.994247 0.727520 V\n0.350585 0.529665 0.518451 P\n0.850972 0.030179 0.521760 P\n0.666973 0.454929 0.087097 P\n0.172425 0.955431 0.088447 P\n0.294034 0.580251 0.910920 P\n0.795276 0.079504 0.913650 P\n0.219104 0.897682 0.483367 P\n0.721543 0.401500 0.476991 P\n0.191075 0.124673 0.084628 O\n0.017102 0.193609 0.391859 O\n0.201910 0.043321 0.505214 O\n0.278927 0.481569 0.112379 O\n0.482750 0.309914 0.150131 O\n0.336951 0.371103 0.480916 O\n0.205124 0.545616 0.494919 O\n0.700173 0.043218 0.506672 O\n0.557483 0.234732 0.604432 O\n0.055537 0.728629 0.609297 O\n0.627513 0.060274 0.916120 O\n0.125199 0.561709 0.911232 O\n0.344280 0.499232 0.750921 O\n0.750120 0.404740 0.246231 O\n0.250500 0.904390 0.250566 O\n0.686485 0.623570 0.087571 O\n0.519863 0.693723 0.395710 O\n0.708509 0.551314 0.492299 O\n0.878768 0.415836 0.517976 O\n0.378984 0.915476 0.517829 O\n0.938889 0.263253 0.855700 O\n0.437981 0.764612 0.846257 O\n0.276797 0.970700 0.888252 O\n0.766394 0.471165 0.885817 O\n0.778761 0.974583 0.113531 O\n0.989102 0.814583 0.147054 O\n0.833396 0.871464 0.482542 O\n0.846556 0.999141 0.752333 O\n",
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{
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}