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{
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"results": [
{
"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,
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"elements": [
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],
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"volume": 386.4324685613952,
"volume_molar": 7.272345999721864,
"formula_full": "Li4 Nb4 P4 O20",
"formula_reduced": "LiNbPO5",
"formula_anonymous": "ABCD5",
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"band_gap": 0.0,
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"is_theoretical": true,
"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,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"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,
"energy_per_atom": -4.376907445555556,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 5.9263292,
"is_theoretical": true,
"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,
"nelements": 4,
"elements": [
"La",
"Ce",
"Al",
"O"
],
"chemical_system": "Al-Ce-La-O",
"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,
"energy_per_atom": -8.47138459,
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"band_gap": 0.0243999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.986000Z",
"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,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 2.8436061579773417,
"density_atomic": 0.07585238744540657,
"volume": 685.5420343548988,
"volume_molar": 7.939289668811455,
"formula_full": "Mg8 Mn4 P8 O32",
"formula_reduced": "Mg2Mn(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -401.60026776,
"energy_per_atom": -7.723082072307692,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -372.94426776,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.315000Z",
"spacegroup": 14
},
{
"id": "mp-31434",
"created_at": "2022-09-04T14:42:39.398528Z",
"structure_string": "Np3 Al1\n1.0\n4.306809 0.000000 0.000000\n0.000000 4.306809 0.000000\n0.000000 0.000000 4.306809\nNp Al\n3 1\ndirect\n0.500000 0.500000 0.000000 Np\n0.500000 0.000000 0.500000 Np\n0.000000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
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"elements": [
"Np",
"Al"
],
"chemical_system": "Al-Np",
"density": 15.340084760509592,
"density_atomic": 0.05007179442743001,
"volume": 79.88529362168705,
"volume_molar": 12.027012071093242,
"formula_full": "Np3 Al1",
"formula_reduced": "Np3Al",
"formula_anonymous": "AB3",
"energy": -41.27677993,
"energy_per_atom": -10.3191949825,
"energy_above_hull": null,
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"energy_uncorrected": -41.27677993,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:53.883000Z",
"spacegroup": 221
},
{
"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",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.60748240858164,
"density_atomic": 0.10293783721310067,
"volume": 272.00882355857874,
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"formula_full": "Li4 Co6 Ni2 O16",
"formula_reduced": "Li2Co3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -179.32426307999998,
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"spacegroup": 2
},
{
"id": "mp-780305",
"created_at": "2022-09-04T14:42:45.350225Z",
"structure_string": "Li12 Fe10 O24\n1.0\n5.126057 0.018157 0.056108\n0.032093 8.834506 -0.050625\n-1.831722 -0.060290 9.735069\nLi Fe O\n12 10 24\ndirect\n0.241231 0.740700 0.002296 Li\n0.258200 0.420160 0.000136 Li\n0.245130 0.913841 0.493422 Li\n0.255335 0.245599 0.494647 Li\n0.250854 0.589757 0.495058 Li\n0.250095 0.087419 0.001325 Li\n0.746910 0.898025 0.009127 Li\n0.752222 0.257686 0.005226 Li\n0.502035 0.245717 0.254110 Li\n0.749962 0.759996 0.498735 Li\n0.749028 0.400830 0.497423 Li\n0.998296 0.747140 0.245537 Li\n0.993735 0.588031 0.749362 Fe\n0.506295 0.085425 0.750156 Fe\n0.499896 0.750889 0.755700 Fe\n0.999356 0.250289 0.745649 Fe\n0.497772 0.418994 0.753113 Fe\n0.996619 0.919222 0.746196 Fe\n0.009109 0.415233 0.249740 Fe\n0.496653 0.916086 0.252026 Fe\n0.511900 0.580513 0.252978 Fe\n0.991370 0.081391 0.246005 Fe\n0.132987 0.094843 0.641944 O\n0.122555 0.751291 0.631179 O\n0.121862 0.413165 0.636111 O\n0.370870 0.921210 0.864749 O\n0.377294 0.253534 0.868921 O\n0.106655 0.237913 0.135645 O\n0.355611 0.585094 0.860700 O\n0.131589 0.932234 0.134565 O\n0.165738 0.566167 0.143804 O\n0.339816 0.066358 0.355693 O\n0.347498 0.421725 0.366015 O\n0.399432 0.747121 0.364883 O\n0.624716 0.581951 0.640114 O\n0.622554 0.255973 0.638363 O\n0.620924 0.912886 0.639379 O\n0.594325 0.763367 0.140815 O\n0.884591 0.405255 0.857427 O\n0.877586 0.756619 0.862402 O\n0.880101 0.091088 0.860034 O\n0.648790 0.075372 0.138443 O\n0.652474 0.424961 0.145638 O\n0.868695 0.931377 0.354067 O\n0.849133 0.574159 0.364792 O\n0.902195 0.249939 0.356357 O\n",
"nsites": 46,
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"elements": [
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"density": 3.8556917258229655,
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"volume": 441.75231647346266,
"volume_molar": 5.783249197520129,
"formula_full": "Li12 Fe10 O24",
"formula_reduced": "Li6Fe5O12",
"formula_anonymous": "A5B6C12",
"energy": -308.49199631,
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"updated_at": "2021-11-28T01:35:51.113000Z",
"spacegroup": 1
},
{
"id": "mp-774620",
"created_at": "2022-09-04T14:42:25.807635Z",
"structure_string": "V2 Fe2 P4 O16\n1.0\n5.916670 0.000000 0.000000\n0.000000 4.912675 0.000000\n0.000000 0.026686 10.048147\nV Fe P O\n2 2 4 16\ndirect\n0.250000 0.523013 0.771620 V\n0.750000 0.476987 0.228380 V\n0.750000 0.029445 0.727396 Fe\n0.250000 0.970555 0.272604 Fe\n0.750000 0.584886 0.901187 P\n0.250000 0.085831 0.596205 P\n0.750000 0.914169 0.403795 P\n0.250000 0.415114 0.098813 P\n0.250000 0.357717 0.949673 O\n0.750000 0.278247 0.876754 O\n0.951794 0.734001 0.828201 O\n0.548206 0.734001 0.828201 O\n0.047024 0.234164 0.669940 O\n0.452976 0.234164 0.669940 O\n0.250000 0.782559 0.624224 O\n0.750000 0.855400 0.552545 O\n0.250000 0.144600 0.447455 O\n0.750000 0.217441 0.375776 O\n0.952976 0.765836 0.330060 O\n0.547024 0.765836 0.330060 O\n0.451794 0.265999 0.171799 O\n0.048206 0.265999 0.171799 O\n0.250000 0.721753 0.123246 O\n0.750000 0.642283 0.050327 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.08217313956097476,
"volume": 292.06624121001647,
"volume_molar": 7.328600065878467,
"formula_full": "V2 Fe2 P4 O16",
"formula_reduced": "VFe(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -195.73029716,
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"updated_at": "2021-11-28T01:35:47.274000Z",
"spacegroup": 11
},
{
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{
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"created_at": "2022-09-04T14:42:25.813028Z",
"structure_string": "Ni1 H6 S2 O12\n1.0\n-0.578956 0.274722 -6.061448\n1.509829 -8.355764 0.928762\n-6.350258 0.171930 0.224961\nNi H S O\n1 6 2 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.148044 0.460021 0.130560 H\n0.851956 0.539979 0.869440 H\n0.051961 0.279032 0.287224 H\n0.948039 0.720968 0.712776 H\n0.237997 0.142752 0.724026 H\n0.762003 0.857248 0.275974 H\n0.508925 0.566728 0.357067 S\n0.491075 0.433272 0.642933 S\n0.979495 0.246525 0.146478 O\n0.020505 0.753475 0.853522 O\n0.193538 0.053536 0.804238 O\n0.806462 0.946464 0.195762 O\n0.079492 0.364223 0.019547 O\n0.920508 0.635777 0.980453 O\n0.595515 0.450803 0.186167 O\n0.404485 0.549197 0.813833 O\n0.657268 0.718071 0.438520 O\n0.342732 0.281929 0.561480 O\n0.273999 0.584091 0.339578 O\n0.726001 0.415909 0.660422 O\n",
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"formula_full": "Ni1 H6 S2 O12",
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{
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"structure_string": "Ba2 Al1 Fe3 O7\n1.0\n3.681977 0.000000 0.000000\n0.106116 4.491827 0.000000\n0.477972 0.561831 11.050004\nBa Al Fe O\n2 1 3 7\ndirect\n0.485307 0.478583 0.183167 Ba\n0.514441 0.521859 0.816595 Ba\n0.506001 0.501221 0.501248 Al\n0.959305 0.960104 0.365199 Fe\n0.044531 0.040518 0.632452 Fe\n0.999610 0.000344 0.000345 Fe\n0.000262 0.499734 0.001474 O\n0.460838 0.818877 0.392792 O\n0.540246 0.182880 0.607147 O\n0.896026 0.374984 0.395146 O\n0.096310 0.621932 0.600165 O\n0.000699 0.973879 0.181140 O\n0.996423 0.025086 0.823132 O\n",
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{
"id": "mp-2756",
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"structure_string": "Ce1 Ag1\n1.0\n3.733110 0.000000 0.000000\n0.000000 3.733110 0.000000\n0.000000 0.000000 3.733110\nCe Ag\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ag\n",
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}