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{
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{
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"spacegroup": 225
},
{
"id": "mp-766029",
"created_at": "2022-09-04T14:46:01.901310Z",
"structure_string": "Mg4 Mn9 O13\n1.0\n2.219234 -2.219234 0.000000\n-2.219234 0.000000 -2.219234\n20.039573 20.039573 -17.820340\nMg Mn O\n4 9 13\ndirect\n0.154067 0.308132 0.462199 Mg\n0.231230 0.462459 0.693689 Mg\n0.615619 0.231240 0.846859 Mg\n0.306755 0.613510 0.920264 Mg\n0.998697 0.997395 0.996092 Mn\n0.384418 0.768835 0.153254 Mn\n0.691656 0.383313 0.074969 Mn\n0.077054 0.154109 0.231163 Mn\n0.462404 0.924808 0.387212 Mn\n0.769691 0.539382 0.309073 Mn\n0.845880 0.691759 0.537639 Mn\n0.539062 0.078123 0.617185 Mn\n0.923453 0.846906 0.770359 Mn\n0.345215 0.690429 0.035644 O\n0.038084 0.076167 0.114250 O\n0.730751 0.461501 0.192251 O\n0.423362 0.846724 0.270086 O\n0.116028 0.232056 0.348085 O\n0.808936 0.617873 0.426809 O\n0.192432 0.384864 0.577296 O\n0.499212 0.998424 0.497636 O\n0.885858 0.771715 0.657574 O\n0.576613 0.153226 0.729840 O\n0.270293 0.540586 0.810879 O\n0.961214 0.922428 0.883642 O\n0.652018 0.304035 0.956053 O\n",
"nsites": 26,
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"formula_full": "Mg4 Mn9 O13",
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"updated_at": "2021-11-28T01:37:21.648000Z",
"spacegroup": 160
},
{
"id": "mp-1205795",
"created_at": "2022-09-04T14:46:01.904202Z",
"structure_string": "La2 Ni6 B2\n1.0\n-2.476480 3.561252 4.137374\n2.476480 -3.561252 4.137374\n2.476480 3.561252 -4.137374\nLa Ni B\n2 6 2\ndirect\n0.819939 0.569939 0.250000 La\n0.180061 0.430061 0.750000 La\n0.322060 0.500000 0.322060 Ni\n0.677940 0.500000 0.677940 Ni\n0.677940 0.000000 0.177940 Ni\n0.322060 0.000000 0.822060 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.381441 0.131441 0.250000 B\n0.618559 0.868559 0.750000 B\n",
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"elements": [
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"volume": 145.95611782933412,
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"formula_full": "La2 Ni6 B2",
"formula_reduced": "LaNi3B",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:16Z",
"spacegroup": 74
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{
"id": "mp-1245801",
"created_at": "2022-09-04T14:46:01.906332Z",
"structure_string": "Li4 In4 N4\n1.0\n8.664159 0.000000 0.000000\n0.000000 3.365455 0.000000\n0.000000 0.000000 5.664844\nLi In N\n4 4 4\ndirect\n0.588270 0.250000 0.096336 Li\n0.088270 0.250000 0.403664 Li\n0.411730 0.750000 0.903664 Li\n0.911730 0.750000 0.596336 Li\n0.637629 0.250000 0.619065 In\n0.137629 0.250000 0.880935 In\n0.362371 0.750000 0.380935 In\n0.862371 0.750000 0.119065 In\n0.841331 0.250000 0.383538 N\n0.341331 0.250000 0.116462 N\n0.158669 0.750000 0.616462 N\n0.658669 0.750000 0.883538 N\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.459350727234387,
"density_atomic": 0.07264790418119323,
"volume": 165.18026411430196,
"volume_molar": 8.289490010585858,
"formula_full": "Li4 In4 N4",
"formula_reduced": "LiInN",
"formula_anonymous": "ABC",
"energy": -54.70065187,
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},
{
"id": "mp-1029077",
"created_at": "2022-09-04T14:46:01.923693Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.625781 -2.815936 0.000000\n1.625781 2.815936 0.000000\n0.000000 0.000000 36.901179\nMo W Se S\n2 2 4 4\ndirect\n0.333333 0.666667 0.093943 Mo\n0.666667 0.333333 0.906057 Mo\n0.333333 0.666667 0.718194 W\n0.666667 0.333333 0.281806 W\n0.333333 0.666667 0.952120 Se\n0.666667 0.333333 0.047880 Se\n0.666667 0.333333 0.140017 Se\n0.333333 0.666667 0.859983 Se\n0.333333 0.666667 0.323868 S\n0.666667 0.333333 0.676132 S\n0.666667 0.333333 0.760251 S\n0.333333 0.666667 0.239749 S\n",
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],
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"density": 4.932653986891326,
"density_atomic": 0.03551617476798943,
"volume": 337.8742243045709,
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"formula_full": "Mo2 W2 Se4 S4",
"formula_reduced": "MoW(SeS)2",
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"energy": -90.8111816,
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{
"id": "mp-1340218",
"created_at": "2022-09-04T14:46:01.102061Z",
"structure_string": "Zn4 Ag8 O16\n1.0\n3.111159 0.000000 0.000000\n0.000000 9.744253 0.000000\n0.000000 0.000000 11.013997\nZn Ag O\n4 8 16\ndirect\n0.250000 0.261726 0.341135 Zn\n0.750000 0.738274 0.658865 Zn\n0.250000 0.761726 0.158865 Zn\n0.750000 0.238274 0.841135 Zn\n0.750000 0.415398 0.107207 Ag\n0.250000 0.084602 0.607207 Ag\n0.750000 0.915398 0.392793 Ag\n0.250000 0.584602 0.892793 Ag\n0.250000 0.568932 0.387397 Ag\n0.750000 0.431068 0.612603 Ag\n0.250000 0.068932 0.112603 Ag\n0.750000 0.931068 0.887397 Ag\n0.750000 0.871788 0.071832 O\n0.250000 0.128212 0.928168 O\n0.750000 0.371788 0.428168 O\n0.250000 0.628212 0.571832 O\n0.750000 0.025148 0.722325 O\n0.250000 0.974852 0.277675 O\n0.750000 0.525148 0.777675 O\n0.250000 0.474852 0.222325 O\n0.750000 0.618338 0.033075 O\n0.250000 0.381662 0.966925 O\n0.750000 0.118338 0.466925 O\n0.250000 0.881662 0.533075 O\n0.250000 0.772484 0.792109 O\n0.750000 0.227516 0.207891 O\n0.750000 0.727516 0.292109 O\n0.250000 0.272484 0.707891 O\n",
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{
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"created_at": "2022-09-04T14:46:00.734920Z",
"structure_string": "Dy6 Ni2 Pd4\n1.0\n4.492587 0.000000 0.000000\n0.000000 5.526778 0.000000\n0.000000 1.280697 10.466940\nDy Ni Pd\n6 2 4\ndirect\n0.250000 0.404148 0.783748 Dy\n0.750000 0.595852 0.216252 Dy\n0.250000 0.111251 0.123746 Dy\n0.750000 0.888749 0.876254 Dy\n0.250000 0.258805 0.456267 Dy\n0.750000 0.741195 0.543733 Dy\n0.250000 0.774774 0.359630 Ni\n0.750000 0.225226 0.640370 Ni\n0.250000 0.646241 0.028078 Pd\n0.750000 0.353759 0.971922 Pd\n0.250000 0.923706 0.694006 Pd\n0.750000 0.076294 0.305994 Pd\n",
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{
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{
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"structure_string": "Al1 V12 Ge3\n1.0\n4.771483 0.000000 0.000000\n0.000000 4.775827 0.000000\n0.000000 0.000000 9.555964\nAl V Ge\n1 12 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.624808 V\n0.500000 0.000000 0.124917 V\n0.750561 0.500000 0.249649 V\n0.750561 0.500000 0.750351 V\n0.000000 0.749434 0.500000 V\n0.000000 0.749843 0.000000 V\n0.500000 0.000000 0.375192 V\n0.500000 0.000000 0.875083 V\n0.249439 0.500000 0.249649 V\n0.249439 0.500000 0.750351 V\n0.000000 0.250566 0.500000 V\n0.000000 0.250157 0.000000 V\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.249766 Ge\n0.000000 0.000000 0.750234 Ge\n",
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{
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"structure_string": "Cu1 H1 O2\n1.0\n1.394985 3.242874 0.000000\n-1.394985 3.242874 0.000000\n0.000000 0.656603 4.393459\nCu H O\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 H\n0.078761 0.078761 0.235520 O\n0.921239 0.921239 0.764480 O\n",
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.727000Z",
"spacegroup": 12
},
{
"id": "mp-1224836",
"created_at": "2022-09-04T14:46:02.289894Z",
"structure_string": "Ga1 Ge3 Rh4\n1.0\n0.028536 4.913146 -0.028536\n-0.028536 -0.028536 4.913146\n4.913146 0.028536 -0.028536\nGa Ge Rh\n1 3 4\ndirect\n0.159551 0.340449 0.659551 Ga\n0.334687 0.658118 0.161060 Ge\n0.661060 0.165313 0.341882 Ge\n0.841882 0.838940 0.834687 Ge\n0.862344 0.637656 0.362344 Rh\n0.636494 0.365154 0.869136 Rh\n0.369136 0.863506 0.634846 Rh\n0.134846 0.130864 0.136494 Rh\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"Ge",
"Rh"
],
"chemical_system": "Ga-Ge-Rh",
"density": 9.791645063381495,
"density_atomic": 0.06746130850423815,
"volume": 118.5864931673748,
"volume_molar": 8.926806926108865,
"formula_full": "Ga1 Ge3 Rh4",
"formula_reduced": "GaGe3Rh4",
"formula_anonymous": "AB3C4",
"energy": -50.71145598,
"energy_per_atom": -6.3389319975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.71145598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.552000Z",
"spacegroup": 146
}
]
}