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{
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{
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{
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{
"id": "mp-1188589",
"created_at": "2022-09-04T14:40:25.259777Z",
"structure_string": "Er1 Co12 B6\n1.0\n3.665718 -4.692018 0.000000\n3.665718 4.692018 0.000000\n-2.339935 0.000000 5.475147\nEr Co B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.132487 0.867513 0.500000 Co\n0.500000 0.132487 0.867513 Co\n0.867513 0.500000 0.132487 Co\n0.500000 0.867513 0.132487 Co\n0.132487 0.500000 0.867513 Co\n0.867513 0.132487 0.500000 Co\n0.544654 0.813845 0.544654 Co\n0.544654 0.544654 0.813845 Co\n0.813845 0.544654 0.544654 Co\n0.455346 0.186155 0.455346 Co\n0.455346 0.455346 0.186155 Co\n0.186155 0.455346 0.455346 Co\n0.768033 0.322269 0.768033 B\n0.768033 0.768033 0.322269 B\n0.322269 0.768033 0.768033 B\n0.231967 0.677731 0.231967 B\n0.231967 0.231967 0.677731 B\n0.677731 0.231967 0.231967 B\n",
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{
"id": "mp-553946",
"created_at": "2022-09-04T14:40:25.267648Z",
"structure_string": "Co2 As2 S2\n1.0\n3.494663 0.000000 0.000000\n0.000000 4.595515 0.000000\n0.000000 0.000000 5.573013\nCo As S\n2 2 2\ndirect\n0.500000 0.736468 0.497122 Co\n0.000000 0.263532 0.997122 Co\n0.000000 0.039270 0.371798 As\n0.500000 0.960730 0.871798 As\n0.500000 0.548259 0.124930 S\n0.000000 0.451741 0.624930 S\n",
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{
"id": "mp-1209575",
"created_at": "2022-09-04T14:40:25.272124Z",
"structure_string": "Rb8 Nd4 I20\n1.0\n9.493513 0.000000 0.000000\n0.000000 10.027378 0.000000\n0.000000 0.000000 15.134376\nRb Nd I\n8 4 20\ndirect\n0.944602 0.003673 0.826944 Rb\n0.055398 0.996327 0.173056 Rb\n0.444602 0.996327 0.673056 Rb\n0.055398 0.503673 0.173056 Rb\n0.555398 0.003673 0.326944 Rb\n0.944602 0.496327 0.826944 Rb\n0.555398 0.496327 0.326944 Rb\n0.444602 0.503673 0.673056 Rb\n0.922357 0.750000 0.504379 Nd\n0.077643 0.250000 0.495621 Nd\n0.422357 0.250000 0.995621 Nd\n0.577643 0.750000 0.004379 Nd\n0.121906 0.750000 0.674363 I\n0.878094 0.250000 0.325637 I\n0.621906 0.250000 0.825637 I\n0.378094 0.750000 0.174363 I\n0.837429 0.044365 0.573351 I\n0.162571 0.955635 0.426649 I\n0.337429 0.955635 0.926649 I\n0.162571 0.544365 0.426649 I\n0.662571 0.044365 0.073351 I\n0.837429 0.455635 0.573351 I\n0.662571 0.455635 0.073351 I\n0.337429 0.544365 0.926649 I\n0.582532 0.750000 0.509926 I\n0.417468 0.250000 0.490074 I\n0.082532 0.250000 0.990074 I\n0.917468 0.750000 0.009926 I\n0.658459 0.750000 0.800785 I\n0.341541 0.250000 0.199215 I\n0.158459 0.250000 0.699215 I\n0.841541 0.750000 0.300785 I\n",
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{
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"created_at": "2022-09-04T14:40:25.321971Z",
"structure_string": "Fe1 Ni2 C6 N6\n1.0\n0.000000 5.014965 5.014965\n5.014965 0.000000 5.014965\n5.014965 5.014965 0.000000\nFe Ni C N\n1 2 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Ni\n0.187331 0.187331 0.812669 C\n0.812669 0.812669 0.187331 C\n0.812669 0.187331 0.812669 C\n0.187331 0.812669 0.187331 C\n0.812669 0.187331 0.187331 C\n0.187331 0.812669 0.812669 C\n0.695566 0.304434 0.695566 N\n0.695566 0.695566 0.304434 N\n0.304434 0.304434 0.695566 N\n0.304434 0.695566 0.304434 N\n0.695566 0.304434 0.304434 N\n0.304434 0.695566 0.695566 N\n",
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{
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"structure_string": "Ho10 Pt6\n1.0\n0.000000 0.000000 -6.151579\n-4.211947 -7.295307 0.000000\n-4.211389 7.294984 0.000000\nHo Pt\n10 6\ndirect\n0.500002 0.333333 0.666727 Ho\n0.500002 0.666606 0.333273 Ho\n0.000002 0.666667 0.333273 Ho\n0.000002 0.333394 0.666727 Ho\n0.750004 0.244606 0.000000 Ho\n0.749994 0.755368 0.755360 Ho\n0.749994 0.000008 0.244640 Ho\n0.250004 0.755394 0.000000 Ho\n0.249994 0.244632 0.244640 Ho\n0.249994 0.999992 0.755360 Ho\n0.749998 0.607437 0.000000 Pt\n0.750003 0.392535 0.392526 Pt\n0.750003 0.000009 0.607474 Pt\n0.249998 0.392563 0.000000 Pt\n0.250003 0.607465 0.607474 Pt\n0.250003 0.999991 0.392526 Pt\n",
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{
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"created_at": "2022-09-04T14:40:25.247032Z",
"structure_string": "Li12 Mn8 P12 O48\n1.0\n8.681792 0.000000 0.000000\n0.000000 8.510956 0.000000\n0.000000 0.569915 12.496425\nLi Mn P O\n12 8 12 48\ndirect\n0.089401 0.916785 0.698489 Li\n0.694612 0.917584 0.759717 Li\n0.781386 0.787645 0.170605 Li\n0.281386 0.712355 0.329395 Li\n0.194612 0.582416 0.740283 Li\n0.589401 0.583215 0.801511 Li\n0.410599 0.416785 0.198489 Li\n0.805388 0.417584 0.259717 Li\n0.718614 0.287645 0.670605 Li\n0.218614 0.212355 0.829395 Li\n0.305388 0.082416 0.240283 Li\n0.910599 0.083215 0.301511 Li\n0.040896 0.751412 0.904856 Mn\n0.540896 0.748588 0.595144 Mn\n0.955627 0.748686 0.390522 Mn\n0.455627 0.751314 0.109478 Mn\n0.544373 0.248686 0.890522 Mn\n0.044373 0.251314 0.609478 Mn\n0.459104 0.251412 0.404856 Mn\n0.959104 0.248588 0.095144 Mn\n0.746122 0.037743 0.501834 P\n0.613678 0.102173 0.134128 P\n0.905641 0.099083 0.841225 P\n0.113678 0.397827 0.365872 P\n0.405641 0.400917 0.658775 P\n0.246122 0.462257 0.998166 P\n0.753878 0.537743 0.001834 P\n0.594359 0.599083 0.341225 P\n0.253878 0.962257 0.498166 P\n0.386322 0.897827 0.865872 P\n0.886322 0.602173 0.634128 P\n0.094359 0.900917 0.158775 P\n0.176017 0.829293 0.440442 O\n0.100866 0.085954 0.149632 O\n0.320457 0.075435 0.407403 O\n0.409943 0.077011 0.838470 O\n0.623138 0.102204 0.422086 O\n0.611112 0.132062 0.011236 O\n0.783283 0.137695 0.172018 O\n0.743756 0.146120 0.800995 O\n0.861378 0.948856 0.430990 O\n0.899134 0.914046 0.850368 O\n0.679543 0.924565 0.592597 O\n0.590057 0.922989 0.161530 O\n0.376862 0.897796 0.577914 O\n0.388888 0.867938 0.988764 O\n0.216717 0.862305 0.827982 O\n0.971837 0.861903 0.249345 O\n0.256244 0.853880 0.199005 O\n0.138622 0.051144 0.569010 O\n0.037552 0.825404 0.058554 O\n0.508560 0.801846 0.808995 O\n0.008560 0.698154 0.691005 O\n0.537552 0.674596 0.441446 O\n0.676017 0.670707 0.059558 O\n0.716717 0.637695 0.672018 O\n0.756244 0.646120 0.300995 O\n0.888888 0.632062 0.511236 O\n0.471837 0.638097 0.250655 O\n0.876862 0.602204 0.922086 O\n0.179543 0.575435 0.907403 O\n0.399134 0.585954 0.649632 O\n0.090057 0.577011 0.338470 O\n0.361378 0.551144 0.069010 O\n0.638622 0.448856 0.930990 O\n0.909943 0.422989 0.661530 O\n0.600866 0.414046 0.350368 O\n0.820457 0.424565 0.092597 O\n0.123138 0.397796 0.077914 O\n0.528163 0.361903 0.749345 O\n0.111112 0.367938 0.488764 O\n0.243756 0.353880 0.699005 O\n0.283283 0.362305 0.327982 O\n0.323983 0.329293 0.940442 O\n0.462448 0.325404 0.558554 O\n0.991440 0.301846 0.308995 O\n0.491440 0.198154 0.191005 O\n0.962448 0.174596 0.941446 O\n0.823983 0.170707 0.559558 O\n0.028163 0.138097 0.750655 O\n",
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"formula_full": "Li12 Mn8 P12 O48",
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{
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"structure_string": "Mg6 V1 Fe1 O8\n1.0\n8.605181 0.000000 0.000000\n0.000000 4.289566 0.000000\n0.000000 0.000000 4.289566\nMg V Fe O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251888 0.000000 0.500000 Mg\n0.748112 0.000000 0.500000 Mg\n0.251888 0.500000 0.000000 Mg\n0.748112 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.254355 0.000000 0.000000 O\n0.745645 0.000000 0.000000 O\n0.255325 0.500000 0.500000 O\n0.744675 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"updated_at": "2021-11-28T01:34:56.318000Z",
"spacegroup": 123
},
{
"id": "mp-504614",
"created_at": "2022-09-04T14:40:25.259961Z",
"structure_string": "Sm6 Ga4 Ni12\n1.0\n-4.488157 4.488157 4.488157\n4.488157 -4.488157 4.488157\n4.488157 4.488157 -4.488157\nSm Ga Ni\n6 4 12\ndirect\n0.289199 0.289199 0.000000 Sm\n0.000000 0.289199 0.289199 Sm\n0.000000 0.710801 0.710801 Sm\n0.710801 0.000000 0.710801 Sm\n0.289199 0.000000 0.289199 Sm\n0.710801 0.710801 0.000000 Sm\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.662581 0.662581 0.325162 Ni\n0.000000 0.337419 0.662581 Ni\n0.325162 0.662581 0.662581 Ni\n0.662581 0.325162 0.662581 Ni\n0.337419 0.000000 0.662581 Ni\n0.662581 0.337419 0.000000 Ni\n0.337419 0.662581 0.000000 Ni\n0.337419 0.674838 0.337419 Ni\n0.000000 0.662581 0.337419 Ni\n0.662581 0.000000 0.337419 Ni\n0.674838 0.337419 0.337419 Ni\n0.337419 0.337419 0.674838 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-Ni-Sm",
"density": 8.657295105501731,
"density_atomic": 0.06083570816193816,
"volume": 361.6297182148081,
"volume_molar": 9.899023027675959,
"formula_full": "Sm6 Ga4 Ni12",
"formula_reduced": "Sm3(GaNi3)2",
"formula_anonymous": "A2B3C6",
"energy": -120.63637003,
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"updated_at": "2021-11-28T01:34:49.386000Z",
"spacegroup": 229
},
{
"id": "mp-773024",
"created_at": "2022-09-04T14:40:25.263657Z",
"structure_string": "Li4 Ca8 Nb12 O40\n1.0\n5.555017 0.000000 0.000000\n0.000000 5.539066 0.000000\n0.000000 0.215396 27.479269\nLi Ca Nb O\n4 8 12 40\ndirect\n0.005099 0.250905 0.749140 Li\n0.505236 0.249409 0.760486 Li\n0.494764 0.249409 0.260486 Li\n0.994901 0.250905 0.249140 Li\n0.240278 0.989893 0.584325 Ca\n0.759722 0.989893 0.084325 Ca\n0.767764 0.514163 0.580710 Ca\n0.267111 0.483703 0.920281 Ca\n0.232236 0.514163 0.080710 Ca\n0.732889 0.483703 0.420281 Ca\n0.739504 0.011487 0.916482 Ca\n0.260496 0.011487 0.416482 Ca\n0.248215 0.993652 0.843991 Nb\n0.749668 0.999694 0.500064 Nb\n0.751785 0.993652 0.343991 Nb\n0.250332 0.999694 0.000064 Nb\n0.760796 0.503015 0.843985 Nb\n0.239204 0.503015 0.343985 Nb\n0.249930 0.499565 0.500042 Nb\n0.258940 0.496988 0.656597 Nb\n0.750070 0.499565 0.000042 Nb\n0.741060 0.496988 0.156597 Nb\n0.751903 0.005779 0.656741 Nb\n0.248097 0.005779 0.156741 Nb\n0.213355 0.002864 0.779007 O\n0.786645 0.002864 0.279007 O\n0.812965 0.952502 0.569807 O\n0.187035 0.952502 0.069807 O\n0.940181 0.810843 0.983169 O\n0.059819 0.810843 0.483169 O\n0.505319 0.752960 0.640506 O\n0.505825 0.748001 0.860369 O\n0.005180 0.751274 0.653636 O\n0.006507 0.745849 0.868542 O\n0.494681 0.752960 0.140506 O\n0.494175 0.748001 0.360369 O\n0.994820 0.751274 0.153636 O\n0.993493 0.745849 0.368542 O\n0.567898 0.682457 0.499781 O\n0.432102 0.682457 0.999781 O\n0.204516 0.561435 0.569742 O\n0.795484 0.561435 0.069742 O\n0.795779 0.496230 0.779007 O\n0.204221 0.496230 0.279007 O\n0.280390 0.430379 0.720749 O\n0.719610 0.430379 0.220749 O\n0.700415 0.436093 0.930075 O\n0.299585 0.436093 0.430075 O\n0.932729 0.317990 0.499838 O\n0.067271 0.317990 0.999838 O\n0.506649 0.253562 0.630911 O\n0.504917 0.248134 0.844369 O\n0.005989 0.252291 0.638026 O\n0.004916 0.246765 0.862926 O\n0.493351 0.253562 0.130911 O\n0.495083 0.248134 0.344369 O\n0.994011 0.252291 0.138026 O\n0.995084 0.246765 0.362926 O\n0.439002 0.188222 0.516509 O\n0.560998 0.188222 0.016509 O\n0.315784 0.052106 0.930091 O\n0.684216 0.052106 0.430091 O\n0.730949 0.069799 0.720770 O\n0.269051 0.069799 0.220770 O\n",
"nsites": 64,
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"elements": [
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"O"
],
"chemical_system": "Ca-Li-Nb-O",
"density": 4.130579050097572,
"density_atomic": 0.0756925029056029,
"volume": 845.526274640637,
"volume_molar": 7.956059753381772,
"formula_full": "Li4 Ca8 Nb12 O40",
"formula_reduced": "LiCa2Nb3O10",
"formula_anonymous": "AB2C3D10",
"energy": -544.33119972,
"energy_per_atom": -8.505174995625,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -516.85119972,
"band_gap": 1.8316,
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"is_magnetic": false,
"total_magnetization": 0.021946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.639000Z",
"spacegroup": 7
}
]
}