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{
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{
"id": "mp-1206643",
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"structure_string": "Nd3 Mg3 Tl3\n1.0\n3.887513 -6.733370 0.000000\n3.887513 6.733370 0.000000\n0.000000 0.000000 4.748725\nNd Mg Tl\n3 3 3\ndirect\n0.574595 0.000000 0.000000 Nd\n0.000000 0.574595 0.000000 Nd\n0.425405 0.425405 0.000000 Nd\n0.242235 0.000000 0.500000 Mg\n0.000000 0.242235 0.500000 Mg\n0.757765 0.757765 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.666667 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
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"volume": 248.60585342200258,
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{
"id": "mp-1274092",
"created_at": "2022-09-04T14:42:25.776625Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n-2.101661 -4.205801 2.124865\n0.002836 4.168812 4.179142\n-6.342825 4.217543 -2.143077\nLi V O F\n8 4 8 4\ndirect\n0.500015 0.666670 0.833344 Li\n0.500014 0.166670 0.833345 Li\n0.000005 0.166672 0.333330 Li\n0.000003 0.666670 0.333329 Li\n0.476884 0.493009 0.506950 Li\n0.476816 0.993104 0.506988 Li\n0.523180 0.340232 0.159672 Li\n0.523111 0.840326 0.159712 Li\n0.005018 0.838120 0.666146 V\n0.994985 0.495214 0.000522 V\n0.004905 0.338159 0.666100 V\n0.995097 0.995174 0.000567 V\n0.769300 0.510321 0.746979 O\n0.769360 0.010400 0.746841 O\n0.230657 0.322930 0.919834 O\n0.230715 0.823007 0.919696 O\n0.222958 0.161929 0.582823 O\n0.222977 0.661868 0.582739 O\n0.777015 0.671465 0.083914 O\n0.777038 0.171406 0.083831 O\n0.743029 0.832246 0.416579 F\n0.743150 0.332553 0.416625 F\n0.256936 0.501074 0.250095 F\n0.256831 0.000778 0.250039 F\n",
"nsites": 24,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
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"density_atomic": 0.10738693885248636,
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"formula_full": "Li8 V4 O8 F4",
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"formula_anonymous": "ABC2D2",
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"energy_per_atom": -6.783805895416667,
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"energy_uncorrected": -148.66734149,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.634000Z",
"spacegroup": 2
},
{
"id": "mp-7129",
"created_at": "2022-09-04T14:42:25.780710Z",
"structure_string": "Rb4 Ti2 Cu4 S8\n1.0\n5.632148 0.000000 0.000000\n0.000000 5.632148 0.000000\n0.000000 0.000000 13.383361\nRb Ti Cu S\n4 2 4 8\ndirect\n0.759735 0.759735 0.000000 Rb\n0.240265 0.759735 0.500000 Rb\n0.759735 0.240265 0.500000 Rb\n0.240265 0.240265 0.000000 Rb\n0.500000 0.500000 0.750000 Ti\n0.500000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Cu\n0.500000 0.000000 0.750000 Cu\n0.000000 0.500000 0.250000 Cu\n0.500000 0.000000 0.250000 Cu\n0.738005 0.738005 0.654523 S\n0.261995 0.261995 0.654523 S\n0.738005 0.738005 0.345477 S\n0.738005 0.261995 0.154523 S\n0.261995 0.738005 0.845477 S\n0.261995 0.261995 0.345477 S\n0.261995 0.738005 0.154523 S\n0.738005 0.261995 0.845477 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Ti",
"Cu",
"S"
],
"chemical_system": "Cu-Rb-S-Ti",
"density": 3.7092469781623003,
"density_atomic": 0.04239934966661861,
"volume": 424.53481342360215,
"volume_molar": 14.203380021984831,
"formula_full": "Rb4 Ti2 Cu4 S8",
"formula_reduced": "Rb2Ti(CuS2)2",
"formula_anonymous": "AB2C2D4",
"energy": -92.18425815,
"energy_per_atom": -5.121347675,
"energy_above_hull": null,
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"energy_uncorrected": -88.16025815,
"band_gap": 1.4368000000000003,
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"updated_at": "2021-11-28T01:35:44.997000Z",
"spacegroup": 132
},
{
"id": "mp-757505",
"created_at": "2022-09-04T14:42:25.784721Z",
"structure_string": "Li4 Nb4 P4 O20\n1.0\n2.718508 7.118707 0.000000\n-2.718508 7.118707 0.000000\n0.000000 9.873038 9.984168\nLi Nb P O\n4 4 4 20\ndirect\n0.747454 0.247626 0.749213 Li\n0.251037 0.246436 0.752034 Li\n0.753564 0.748963 0.247966 Li\n0.752374 0.252546 0.250787 Li\n0.000207 0.999793 0.000000 Nb\n0.250084 0.748798 0.751655 Nb\n0.500902 0.499098 0.500000 Nb\n0.251202 0.749916 0.248345 Nb\n0.686537 0.682707 0.939861 P\n0.811653 0.813659 0.563375 P\n0.186341 0.188347 0.436625 P\n0.317293 0.313463 0.060139 P\n0.399583 0.391896 0.910101 O\n0.844962 0.824134 0.853507 O\n0.883220 0.411117 0.908885 O\n0.420090 0.495643 0.668225 O\n0.418641 0.890758 0.905358 O\n0.081170 0.000286 0.834593 O\n0.102149 0.105621 0.591868 O\n0.655814 0.669210 0.650681 O\n0.911916 0.384645 0.409283 O\n0.392262 0.918831 0.404615 O\n0.615355 0.088084 0.590717 O\n0.081169 0.607738 0.595385 O\n0.894379 0.897851 0.408132 O\n0.330790 0.344186 0.349319 O\n0.109242 0.581359 0.094642 O\n0.504357 0.579910 0.331775 O\n0.588883 0.116780 0.091115 O\n0.999714 0.918830 0.165407 O\n0.175866 0.155038 0.146493 O\n0.608104 0.600417 0.089899 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.623626783145505,
"density_atomic": 0.08280877670328558,
"volume": 386.4324685613952,
"volume_molar": 7.272345999721864,
"formula_full": "Li4 Nb4 P4 O20",
"formula_reduced": "LiNbPO5",
"formula_anonymous": "ABCD5",
"energy": -256.4778062,
"energy_per_atom": -8.01493144375,
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"updated_at": "2021-11-28T01:35:46.687000Z",
"spacegroup": 5
},
{
"id": "mp-803039",
"created_at": "2022-09-04T14:42:25.790784Z",
"structure_string": "Li2 Mn2 P2 H2 O10\n1.0\n5.209916 0.000000 0.000000\n-0.885712 5.344541 0.000000\n-1.817177 -2.921995 6.556410\nLi Mn P H O\n2 2 2 2 10\ndirect\n0.427390 0.778672 0.824966 Li\n0.572610 0.221328 0.175034 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.079947 0.392485 0.236515 P\n0.920053 0.607515 0.763485 P\n0.315853 0.612440 0.325491 H\n0.684147 0.387560 0.674509 H\n0.421180 0.211412 0.738036 O\n0.885705 0.400229 0.385517 O\n0.042419 0.013231 0.654840 O\n0.551784 0.661710 0.076755 O\n0.983436 0.513783 0.128324 O\n0.016564 0.486217 0.871676 O\n0.448216 0.338290 0.923245 O\n0.957581 0.986769 0.345160 O\n0.114295 0.599771 0.614483 O\n0.578820 0.788588 0.261964 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.1627575579870335,
"density_atomic": 0.09859735551203523,
"volume": 182.56067727701722,
"volume_molar": 6.107811643350728,
"formula_full": "Li2 Mn2 P2 H2 O10",
"formula_reduced": "LiMnPHO5",
"formula_anonymous": "ABCDE5",
"energy": -78.78433402000002,
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"updated_at": "2021-11-28T01:35:45.189000Z",
"spacegroup": 2
},
{
"id": "mp-1225482",
"created_at": "2022-09-04T14:42:25.794597Z",
"structure_string": "La1 Ce1 Al2 O6\n1.0\n4.660760 -2.696188 0.000000\n4.660760 2.696188 0.000000\n3.101050 0.000000 4.401773\nLa Ce Al O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ce\n0.749942 0.749942 0.749942 Al\n0.250058 0.250058 0.250058 Al\n0.973138 0.026862 0.500000 O\n0.500000 0.973138 0.026862 O\n0.026862 0.500000 0.973138 O\n0.000000 0.525753 0.474247 O\n0.474247 0.000000 0.525753 O\n0.525753 0.474247 0.000000 O\n",
"nsites": 10,
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"elements": [
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"Al",
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],
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"density": 6.43906118651502,
"density_atomic": 0.09039313539201992,
"volume": 110.62786965660248,
"volume_molar": 6.66216603050993,
"formula_full": "La1 Ce1 Al2 O6",
"formula_reduced": "LaCeAl2O6",
"formula_anonymous": "ABC2D6",
"energy": -84.7138459,
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"spacegroup": 155
},
{
"id": "mp-555215",
"created_at": "2022-09-04T14:42:25.794319Z",
"structure_string": "Mg8 Mn4 P8 O32\n1.0\n-7.832331 -0.000116 -4.614411\n-0.013062 8.524772 -5.142240\n7.805422 0.000661 -5.669166\nMg Mn P O\n8 4 8 32\ndirect\n0.529381 0.641030 0.421074 Mg\n0.029370 0.640988 0.921043 Mg\n0.420349 0.858972 0.811993 Mg\n0.920294 0.858927 0.311978 Mg\n0.970721 0.358884 0.079015 Mg\n0.470747 0.358870 0.579060 Mg\n0.079631 0.141146 0.687988 Mg\n0.579570 0.141137 0.187932 Mg\n0.999885 0.500036 0.499806 Mn\n0.249770 0.000018 0.249838 Mn\n0.499901 0.499972 0.999902 Mn\n0.749998 0.999944 0.749973 Mn\n0.768944 0.698274 0.063243 P\n0.269007 0.698253 0.563303 P\n0.217311 0.801696 0.011594 P\n0.717294 0.801701 0.511575 P\n0.731016 0.301720 0.436726 P\n0.231026 0.301748 0.936728 P\n0.282756 0.198283 0.488434 P\n0.782694 0.198323 0.988423 P\n0.616885 0.651872 0.055468 O\n0.116864 0.651787 0.555458 O\n0.518716 0.848150 0.457237 O\n0.018684 0.848155 0.957248 O\n0.883142 0.348186 0.444598 O\n0.383163 0.348223 0.944658 O\n0.981277 0.151840 0.042759 O\n0.481302 0.151812 0.542784 O\n0.869182 0.706538 0.230109 O\n0.369138 0.706469 0.730138 O\n0.325648 0.793485 0.186650 O\n0.825661 0.793459 0.686620 O\n0.630937 0.293449 0.269944 O\n0.130982 0.293550 0.769870 O\n0.174381 0.206501 0.313362 O\n0.674321 0.206555 0.813361 O\n0.666628 0.861802 0.902056 O\n0.166639 0.861776 0.402140 O\n0.778458 0.638170 0.513953 O\n0.278482 0.638153 0.014022 O\n0.833436 0.138204 0.597981 O\n0.333364 0.138218 0.097895 O\n0.721560 0.361824 0.986071 O\n0.221545 0.361855 0.486004 O\n0.905997 0.579509 0.048732 O\n0.406025 0.579496 0.548769 O\n0.235530 0.920475 0.878262 O\n0.735528 0.920488 0.378227 O\n0.593998 0.420487 0.451270 O\n0.093970 0.420511 0.951220 O\n0.264462 0.079535 0.621757 O\n0.764432 0.079544 0.121748 O\n",
"nsites": 52,
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"elements": [
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"density": 2.8436061579773417,
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"volume": 685.5420343548988,
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"formula_full": "Mg8 Mn4 P8 O32",
"formula_reduced": "Mg2Mn(PO4)2",
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"energy": -401.60026776,
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"spacegroup": 14
},
{
"id": "mp-1190834",
"created_at": "2022-09-04T14:42:25.799620Z",
"structure_string": "Sr4 Nd4 Cu4 S12\n1.0\n4.020647 0.000000 0.000000\n0.000000 10.676083 0.000000\n0.000000 0.000000 12.994108\nSr Nd Cu S\n4 4 4 12\ndirect\n0.250000 0.212020 0.997204 Sr\n0.250000 0.712020 0.502796 Sr\n0.750000 0.787980 0.002796 Sr\n0.750000 0.287980 0.497204 Sr\n0.250000 0.482911 0.232724 Nd\n0.250000 0.982911 0.267276 Nd\n0.750000 0.517089 0.767276 Nd\n0.750000 0.017089 0.732724 Nd\n0.250000 0.267146 0.722034 Cu\n0.250000 0.767146 0.777966 Cu\n0.750000 0.732854 0.277966 Cu\n0.750000 0.232854 0.222034 Cu\n0.250000 0.240952 0.325878 S\n0.250000 0.740952 0.174122 S\n0.750000 0.759048 0.674122 S\n0.750000 0.259048 0.825878 S\n0.250000 0.448249 0.619971 S\n0.250000 0.948249 0.880029 S\n0.750000 0.551751 0.380029 S\n0.750000 0.051751 0.119971 S\n0.250000 0.105796 0.600982 S\n0.250000 0.605796 0.899018 S\n0.750000 0.894204 0.399018 S\n0.750000 0.394204 0.100982 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.6633792968563155,
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"volume": 557.7689814217962,
"volume_molar": 13.995680490349505,
"formula_full": "Sr4 Nd4 Cu4 S12",
"formula_reduced": "SrNdCuS3",
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"energy": -137.71190866,
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},
{
"id": "mp-1290435",
"created_at": "2022-09-04T14:42:25.800869Z",
"structure_string": "Li4 Co6 Ni2 O16\n1.0\n2.736559 2.818745 3.991790\n9.004364 2.777396 -4.132619\n-2.797112 2.902003 -4.009304\nLi Co Ni O\n4 6 2 16\ndirect\n0.495270 0.252659 0.745752 Li\n0.504717 0.747338 0.254244 Li\n0.009582 0.247034 0.258937 Li\n0.990380 0.752972 0.741048 Li\n0.500035 0.500019 0.000026 Co\n0.500094 0.500020 0.500014 Co\n0.999961 0.500014 0.999967 Co\n0.499990 0.999989 0.500006 Co\n0.499953 0.999994 0.999979 Co\n0.000008 0.999992 0.500037 Co\n0.999927 0.000032 0.000018 Ni\n0.000145 0.499952 0.500029 Ni\n0.775441 0.102779 0.137787 O\n0.748472 0.609326 0.602002 O\n0.251627 0.390590 0.397957 O\n0.224469 0.897282 0.862214 O\n0.245060 0.108454 0.607022 O\n0.272145 0.601350 0.142812 O\n0.727847 0.398639 0.857181 O\n0.754900 0.891567 0.392969 O\n0.267787 0.097212 0.137311 O\n0.264171 0.599279 0.637750 O\n0.770806 0.099305 0.644648 O\n0.774733 0.597198 0.144433 O\n0.225345 0.402746 0.855591 O\n0.229118 0.900742 0.355334 O\n0.735873 0.400679 0.362245 O\n0.732146 0.902834 0.862686 O\n",
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"elements": [
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],
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"density": 4.60748240858164,
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"volume": 272.00882355857874,
"volume_molar": 5.850269369399161,
"formula_full": "Li4 Co6 Ni2 O16",
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"energy": -179.32426307999998,
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},
{
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{
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}