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{
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{
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{
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"structure_string": "Fe4 Se8 O24\n1.0\n10.041153 0.000000 0.000000\n0.000000 6.633905 0.000000\n0.000000 0.083749 8.178440\nFe Se O\n4 8 24\ndirect\n0.506324 0.552026 0.302134 Fe\n0.006324 0.447974 0.197866 Fe\n0.493676 0.447974 0.697866 Fe\n0.993676 0.552026 0.802134 Fe\n0.916505 0.940477 0.220285 Se\n0.416505 0.059523 0.279715 Se\n0.083495 0.059523 0.779715 Se\n0.583495 0.940477 0.720285 Se\n0.710855 0.407889 0.021521 Se\n0.210855 0.592111 0.478479 Se\n0.289145 0.592111 0.978479 Se\n0.789145 0.407889 0.521521 Se\n0.034069 0.753749 0.230138 O\n0.534069 0.246251 0.269862 O\n0.965931 0.246251 0.769862 O\n0.465931 0.753749 0.730138 O\n0.850898 0.978861 0.404152 O\n0.350898 0.021139 0.095848 O\n0.149102 0.021139 0.595848 O\n0.649102 0.978861 0.904152 O\n0.002935 0.147152 0.149747 O\n0.502935 0.852848 0.350253 O\n0.997065 0.852848 0.850253 O\n0.497065 0.147152 0.649747 O\n0.624512 0.598831 0.114406 O\n0.124512 0.401169 0.385594 O\n0.375488 0.401169 0.885594 O\n0.875488 0.598831 0.614406 O\n0.871669 0.521334 0.003334 O\n0.371669 0.478666 0.496666 O\n0.128331 0.478666 0.996666 O\n0.628331 0.521334 0.503334 O\n0.663090 0.437617 0.821743 O\n0.163090 0.562383 0.678257 O\n0.336910 0.562383 0.178257 O\n0.836910 0.437617 0.321743 O\n",
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{
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{
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{
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"structure_string": "Mo1 Pd3\n1.0\n9.166939 -1.397529 0.000000\n9.166939 1.397529 0.000000\n8.953882 0.000000 2.411196\nMo Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.252096 0.252096 0.252096 Pd\n0.500000 0.500000 0.500000 Pd\n0.747904 0.747904 0.747904 Pd\n",
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{
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"structure_string": "Al6 P6 O24\n1.0\n4.947163 0.000000 0.000000\n0.000000 8.889131 0.000000\n0.000000 0.032176 11.021192\nAl P O\n6 6 24\ndirect\n0.465104 0.750000 0.500000 Al\n0.534896 0.250000 0.500000 Al\n0.750136 0.513116 0.834047 Al\n0.750136 0.986884 0.165953 Al\n0.249864 0.486884 0.165953 Al\n0.249864 0.013116 0.834047 Al\n0.032822 0.750000 0.000000 P\n0.967178 0.250000 0.000000 P\n0.755000 0.513166 0.333199 P\n0.755000 0.986834 0.666801 P\n0.245000 0.486834 0.666801 P\n0.245000 0.013166 0.333199 P\n0.052088 0.527831 0.294188 O\n0.052088 0.972169 0.705812 O\n0.947912 0.472169 0.705812 O\n0.947912 0.027831 0.294188 O\n0.583373 0.476249 0.219739 O\n0.583373 0.023751 0.780261 O\n0.416627 0.523751 0.780261 O\n0.416627 0.976249 0.219739 O\n0.850715 0.683093 0.900303 O\n0.850715 0.816907 0.099697 O\n0.149285 0.316907 0.099697 O\n0.149285 0.183093 0.900303 O\n0.665738 0.663643 0.388842 O\n0.665738 0.836357 0.611158 O\n0.334262 0.336357 0.611158 O\n0.334262 0.163643 0.388842 O\n0.783649 0.371592 0.944204 O\n0.783649 0.128408 0.055796 O\n0.216351 0.628408 0.055796 O\n0.216351 0.871592 0.944204 O\n0.733433 0.386177 0.427700 O\n0.733433 0.113823 0.572300 O\n0.266567 0.613823 0.572300 O\n0.266567 0.886177 0.427700 O\n",
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{
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"structure_string": "Cu4 H24 C8 O28\n1.0\n6.589924 0.000000 0.000000\n0.000000 9.600438 0.000000\n0.000000 0.000000 10.337667\nCu H C O\n4 24 8 28\ndirect\n0.500000 0.750000 0.634279 Cu\n0.500000 0.250000 0.865721 Cu\n0.500000 0.250000 0.365721 Cu\n0.500000 0.750000 0.134279 Cu\n0.181930 0.633362 0.770125 H\n0.818070 0.866638 0.770125 H\n0.818070 0.133362 0.729875 H\n0.181930 0.366638 0.729875 H\n0.818070 0.366638 0.229875 H\n0.181930 0.133362 0.229875 H\n0.181930 0.866638 0.270125 H\n0.818070 0.633362 0.270125 H\n0.281970 0.758664 0.854407 H\n0.718030 0.741336 0.854407 H\n0.718030 0.258664 0.645593 H\n0.281970 0.241336 0.645593 H\n0.718030 0.241336 0.145593 H\n0.281970 0.258664 0.145593 H\n0.281970 0.741336 0.354407 H\n0.718030 0.758664 0.354407 H\n0.914677 0.522967 0.678813 H\n0.085323 0.977033 0.678813 H\n0.085323 0.022967 0.821187 H\n0.914677 0.477033 0.821187 H\n0.085323 0.477033 0.321187 H\n0.914677 0.022967 0.321187 H\n0.914677 0.977033 0.178813 H\n0.085323 0.522967 0.178813 H\n0.603222 0.481076 0.529268 C\n0.396778 0.018924 0.529268 C\n0.396778 0.981076 0.970732 C\n0.603222 0.518924 0.970732 C\n0.396778 0.518924 0.470732 C\n0.603222 0.981076 0.470732 C\n0.603222 0.018924 0.029268 C\n0.396778 0.481076 0.029268 C\n0.684715 0.570106 0.602945 O\n0.315285 0.929894 0.602945 O\n0.315285 0.070106 0.897055 O\n0.684715 0.429894 0.897055 O\n0.315285 0.429894 0.397055 O\n0.684715 0.070106 0.397055 O\n0.684715 0.929894 0.102945 O\n0.315285 0.570106 0.102945 O\n0.321192 0.636885 0.499729 O\n0.678808 0.863115 0.499729 O\n0.678808 0.136885 0.000271 O\n0.321192 0.363115 0.000271 O\n0.678808 0.363115 0.500271 O\n0.321192 0.136885 0.500271 O\n0.321192 0.863115 0.999729 O\n0.678808 0.636885 0.999729 O\n0.305097 0.692424 0.782911 O\n0.694903 0.807576 0.782911 O\n0.694903 0.192424 0.717089 O\n0.305097 0.307576 0.717089 O\n0.694903 0.307576 0.217089 O\n0.305097 0.192424 0.217089 O\n0.305097 0.807576 0.282911 O\n0.694903 0.692424 0.282911 O\n0.010729 0.500000 0.750000 O\n0.989271 0.000000 0.750000 O\n0.989271 0.500000 0.250000 O\n0.010729 0.000000 0.250000 O\n",
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{
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.510000Z",
"spacegroup": 160
},
{
"id": "mp-1025280",
"created_at": "2022-09-04T14:39:07.231418Z",
"structure_string": "Sr2 Cu1 O2 F2\n1.0\n-2.002986 2.002986 6.479237\n2.002986 -2.002986 6.479237\n2.002986 2.002986 -6.479237\nSr Cu O F\n2 1 2 2\ndirect\n0.365458 0.365458 0.000000 Sr\n0.634542 0.634542 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Sr",
"density": 4.931293309587092,
"density_atomic": 0.06732220858933147,
"volume": 103.97757510750009,
"volume_molar": 8.945251331154823,
"formula_full": "Sr2 Cu1 O2 F2",
"formula_reduced": "Sr2Cu(OF)2",
"formula_anonymous": "AB2C2D2",
"energy": -42.01614041,
"energy_per_atom": -6.0023057728571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.71814041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007221,
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"updated_at": "2021-11-28T01:34:43.848000Z",
"spacegroup": 139
},
{
"id": "mp-1176022",
"created_at": "2022-09-04T14:39:07.232802Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.846254 0.000000 0.000000\n-2.901600 5.159143 0.000000\n-1.534404 -1.282324 9.517892\nLi Mn Co O\n9 2 5 16\ndirect\n0.250733 0.124073 0.747616 Li\n0.007366 0.260723 0.493322 Li\n0.743690 0.367176 0.255856 Li\n0.496815 0.496590 0.004448 Li\n0.251660 0.626237 0.745847 Li\n0.008163 0.758421 0.488259 Li\n0.748618 0.874723 0.251932 Li\n0.489849 0.988302 0.012552 Li\n0.252143 0.880762 0.252556 Li\n0.996841 0.996020 0.003198 Mn\n0.747144 0.620119 0.748283 Mn\n0.506450 0.251263 0.498494 Co\n0.009403 0.506794 0.011014 Co\n0.742684 0.120350 0.746828 Co\n0.505418 0.759317 0.492532 Co\n0.249635 0.375348 0.256672 Co\n0.100259 0.809799 0.875872 O\n0.847626 0.900621 0.629744 O\n0.622863 0.078253 0.387336 O\n0.344104 0.187312 0.118968 O\n0.088125 0.275273 0.876663 O\n0.856026 0.430445 0.632672 O\n0.618501 0.580206 0.376570 O\n0.347803 0.670016 0.117302 O\n0.402551 0.433853 0.626644 O\n0.149868 0.565427 0.377106 O\n0.883174 0.712458 0.111661 O\n0.643954 0.809538 0.869978 O\n0.397148 0.924923 0.626434 O\n0.163795 0.095068 0.381986 O\n0.878273 0.180242 0.115616 O\n0.649315 0.340350 0.866038 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.182079231246065,
"density_atomic": 0.11146896277446326,
"volume": 287.07542623094156,
"volume_molar": 5.402526954686645,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.41942898,
"energy_per_atom": -6.513107155625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.90142898,
"band_gap": 0.1203999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9997688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.365000Z",
"spacegroup": 1
}
]
}