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{
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{
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{
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{
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{
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{
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{
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{
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{
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"structure_string": "K12 Co2 Se8\n1.0\n5.108512 -8.848202 0.000000\n5.108512 8.848202 0.000000\n0.000000 0.000000 8.016140\nK Co Se\n12 2 8\ndirect\n0.146684 0.853316 0.543417 K\n0.293368 0.146684 0.043417 K\n0.853316 0.706632 0.043417 K\n0.146684 0.293368 0.543417 K\n0.706632 0.853316 0.543417 K\n0.853316 0.146684 0.043417 K\n0.528158 0.471842 0.366372 K\n0.056317 0.528158 0.866372 K\n0.471842 0.943683 0.866372 K\n0.528158 0.056317 0.366372 K\n0.943683 0.471842 0.366372 K\n0.471842 0.528158 0.866372 K\n0.333333 0.666667 0.252642 Co\n0.666667 0.333333 0.752642 Co\n0.333333 0.666667 0.563302 Se\n0.666667 0.333333 0.063302 Se\n0.198929 0.801071 0.154797 Se\n0.397857 0.198929 0.654797 Se\n0.801071 0.602143 0.654797 Se\n0.198929 0.397857 0.154797 Se\n0.602143 0.801071 0.154797 Se\n0.801071 0.198929 0.654797 Se\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Co",
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],
"chemical_system": "Co-K-Se",
"density": 2.7926109364492544,
"density_atomic": 0.03035833472022214,
"volume": 724.6774305227444,
"volume_molar": 19.836861328195848,
"formula_full": "K12 Co2 Se8",
"formula_reduced": "K6CoSe4",
"formula_anonymous": "AB4C6",
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"energy_per_atom": -3.623692628636363,
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"updated_at": "2021-11-28T01:40:00.629000Z",
"spacegroup": 186
},
{
"id": "mp-1217450",
"created_at": "2022-09-04T14:48:31.594870Z",
"structure_string": "Ti4 In6 Fe2 O20\n1.0\n10.225950 0.000000 0.000000\n0.000000 5.975068 0.000000\n0.000000 1.982331 6.196755\nTi In Fe O\n4 6 2 20\ndirect\n0.155210 0.302898 0.490889 Ti\n0.655210 0.697102 0.509111 Ti\n0.501367 0.255927 0.500229 Ti\n0.001367 0.744073 0.499771 Ti\n0.998356 0.249985 0.997836 In\n0.498356 0.750015 0.002164 In\n0.667730 0.228727 0.002196 In\n0.167730 0.771273 0.997804 In\n0.333396 0.269634 0.996842 In\n0.833396 0.730366 0.003158 In\n0.844350 0.192766 0.505620 Fe\n0.344350 0.807234 0.494380 Fe\n0.541337 0.943629 0.498361 O\n0.041337 0.056371 0.501639 O\n0.462355 0.554714 0.500908 O\n0.962355 0.445286 0.499092 O\n0.333149 0.890622 0.166675 O\n0.833149 0.109378 0.833325 O\n0.665701 0.612079 0.828693 O\n0.165701 0.387921 0.171307 O\n0.815770 0.857830 0.501428 O\n0.315770 0.142170 0.498572 O\n0.180499 0.627032 0.497221 O\n0.680499 0.372968 0.502779 O\n0.001038 0.863248 0.169547 O\n0.501038 0.136752 0.830453 O\n0.000860 0.639779 0.831752 O\n0.500860 0.360221 0.168248 O\n0.665934 0.829945 0.172176 O\n0.165934 0.170055 0.827824 O\n0.332949 0.665123 0.831119 O\n0.832949 0.334877 0.168881 O\n",
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-In-O-Ti",
"density": 5.754266399324723,
"density_atomic": 0.0845160391002131,
"volume": 378.6263570877556,
"volume_molar": 7.125441305714024,
"formula_full": "Ti4 In6 Fe2 O20",
"formula_reduced": "Ti2In3FeO10",
"formula_anonymous": "AB2C3D10",
"energy": -243.82244285,
"energy_per_atom": -7.6194513390625,
"energy_above_hull": null,
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"band_gap": 1.5595,
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"is_magnetic": true,
"total_magnetization": 9.9998996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.634000Z",
"spacegroup": 4
},
{
"id": "mp-771214",
"created_at": "2022-09-04T14:48:14.888433Z",
"structure_string": "Rb8 S8 O28\n1.0\n7.735150 0.000000 0.000000\n-0.307381 7.837736 0.000000\n-0.390156 -2.268124 12.997415\nRb S O\n8 8 28\ndirect\n0.115973 0.875463 0.132230 Rb\n0.776734 0.378553 0.154779 Rb\n0.556333 0.795793 0.342481 Rb\n0.215039 0.294426 0.371931 Rb\n0.784961 0.705574 0.628069 Rb\n0.443667 0.204207 0.657519 Rb\n0.223266 0.621447 0.845221 Rb\n0.884027 0.124537 0.867770 Rb\n0.658379 0.861113 0.084801 S\n0.278492 0.386457 0.107118 S\n0.065485 0.759898 0.391045 S\n0.702385 0.275377 0.417352 S\n0.297615 0.724623 0.582648 S\n0.934515 0.240102 0.608955 S\n0.721508 0.613543 0.892882 S\n0.341621 0.138887 0.915199 S\n0.410447 0.271002 0.023940 O\n0.191687 0.504160 0.050336 O\n0.772089 0.994880 0.054041 O\n0.495174 0.920556 0.126571 O\n0.750096 0.752786 0.146777 O\n0.160230 0.260752 0.142592 O\n0.407131 0.468411 0.185278 O\n0.029994 0.611999 0.308700 O\n0.180951 0.893857 0.361731 O\n0.819335 0.187320 0.343213 O\n0.649077 0.443140 0.396883 O\n0.915894 0.822012 0.447478 O\n0.184407 0.657200 0.471539 O\n0.558832 0.164035 0.442085 O\n0.441168 0.835965 0.557915 O\n0.815593 0.342800 0.528461 O\n0.084106 0.177988 0.552522 O\n0.350923 0.556860 0.603117 O\n0.180665 0.812680 0.656787 O\n0.819049 0.106143 0.638269 O\n0.970006 0.388001 0.691300 O\n0.592869 0.531589 0.814722 O\n0.839770 0.739248 0.857408 O\n0.249904 0.247214 0.853223 O\n0.504826 0.079444 0.873429 O\n0.227911 0.005120 0.945959 O\n0.808313 0.495840 0.949664 O\n0.589553 0.728998 0.976060 O\n",
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"elements": [
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"O"
],
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"density": 2.9254928854486097,
"density_atomic": 0.055838831256089655,
"volume": 787.9821086907413,
"volume_molar": 10.784861761130145,
"formula_full": "Rb8 S8 O28",
"formula_reduced": "Rb2S2O7",
"formula_anonymous": "A2B2C7",
"energy": -272.33443823,
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}
]
}