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"structure_string": "Mo2 H16 N4 O10 F4\n1.0\n7.509383 -0.221904 -2.699883\n-0.643397 7.608330 0.631437\n-0.042648 0.114337 6.176225\nMo H N O F\n2 16 4 10 4\ndirect\n0.741266 0.799141 0.906770 Mo\n0.258734 0.200859 0.093230 Mo\n0.562913 0.304480 0.899337 H\n0.437087 0.695520 0.100663 H\n0.616188 0.190419 0.714658 H\n0.383812 0.809581 0.285342 H\n0.445362 0.318131 0.611597 H\n0.554638 0.681869 0.388403 H\n0.657297 0.417874 0.712670 H\n0.342703 0.582126 0.287330 H\n0.955242 0.707056 0.613490 H\n0.044758 0.292944 0.386510 H\n0.141145 0.852887 0.639315 H\n0.858855 0.147113 0.360685 H\n0.157141 0.634907 0.664110 H\n0.842859 0.365093 0.335890 H\n0.048114 0.735072 0.401069 H\n0.951886 0.264928 0.598931 H\n0.571865 0.306684 0.736218 N\n0.428135 0.693316 0.263782 N\n0.076143 0.732579 0.579452 N\n0.923857 0.267421 0.420548 N\n0.726922 0.933773 0.105523 O\n0.273078 0.066227 0.894477 O\n0.678923 0.967074 0.626747 O\n0.321077 0.032926 0.373253 O\n0.873740 0.960867 0.741435 O\n0.126260 0.039133 0.258565 O\n0.962554 0.690243 0.089102 O\n0.037446 0.309757 0.910898 O\n0.800868 0.576190 0.099538 O\n0.199132 0.423810 0.900462 O\n0.483467 0.694691 0.815680 F\n0.516533 0.305309 0.184320 F\n0.738689 0.623686 0.632525 F\n0.261311 0.376314 0.367475 F\n",
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"elements": [
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],
"chemical_system": "F-H-Mo-N-O",
"density": 2.367051107920354,
"density_atomic": 0.10262954435096433,
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"formula_full": "Mo2 H16 N4 O10 F4",
"formula_reduced": "MoH8N2O5F2",
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"formation_energy": null,
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"energy_uncorrected": -190.80016779,
"band_gap": 2.6476,
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"is_magnetic": false,
"total_magnetization": 0.000584,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.916000Z",
"spacegroup": 2
},
{
"id": "mp-643154",
"created_at": "2022-09-04T14:46:05.977243Z",
"structure_string": "Li12 V8 P12 O48\n1.0\n8.742191 0.000000 0.000000\n0.000000 8.755106 0.000000\n0.000000 8.658085 12.342235\nLi V P O\n12 8 12 48\ndirect\n0.096482 0.342169 0.707197 Li\n0.214843 0.948381 0.824996 Li\n0.596482 0.657831 0.792803 Li\n0.714843 0.051619 0.675004 Li\n0.903518 0.657831 0.292803 Li\n0.785157 0.051619 0.175004 Li\n0.285157 0.948381 0.324996 Li\n0.728466 0.389614 0.779192 Li\n0.403518 0.342169 0.207197 Li\n0.771534 0.389614 0.279192 Li\n0.228466 0.610386 0.720808 Li\n0.271534 0.610386 0.220808 Li\n0.962685 0.867595 0.388249 V\n0.462685 0.132405 0.111751 V\n0.037315 0.132405 0.611751 V\n0.530734 0.636753 0.607725 V\n0.969266 0.636753 0.107725 V\n0.030734 0.363247 0.892275 V\n0.469266 0.363247 0.392275 V\n0.537315 0.867595 0.888249 V\n0.894387 0.039038 0.854151 P\n0.605613 0.039038 0.354151 P\n0.253319 0.539021 0.996472 P\n0.753319 0.460979 0.503528 P\n0.246681 0.539021 0.496472 P\n0.105613 0.960962 0.145849 P\n0.608172 0.748877 0.146726 P\n0.391828 0.251123 0.853274 P\n0.394387 0.960962 0.645849 P\n0.891828 0.748877 0.646726 P\n0.746681 0.460979 0.003528 P\n0.108172 0.251123 0.353274 P\n0.112181 0.784715 0.144270 O\n0.276122 0.330501 0.318848 O\n0.947674 0.867252 0.961115 O\n0.164491 0.730099 0.429291 O\n0.735033 0.016405 0.817665 O\n0.921798 0.825808 0.529691 O\n0.095941 0.097777 0.331907 O\n0.482457 0.084221 0.266391 O\n0.649674 0.459151 0.420659 O\n0.134314 0.375738 0.569084 O\n0.982457 0.915779 0.233609 O\n0.330081 0.520246 0.412978 O\n0.669919 0.479754 0.587022 O\n0.764967 0.016405 0.317665 O\n0.078202 0.174192 0.470309 O\n0.904059 0.902223 0.668093 O\n0.634314 0.624262 0.930916 O\n0.149674 0.540849 0.079341 O\n0.494168 0.583772 0.220671 O\n0.404059 0.097777 0.831907 O\n0.578202 0.825808 0.029691 O\n0.776122 0.669499 0.181152 O\n0.447674 0.132748 0.538885 O\n0.350326 0.540849 0.579341 O\n0.052326 0.132748 0.038885 O\n0.169919 0.520246 0.912978 O\n0.235033 0.983595 0.682335 O\n0.223878 0.330501 0.818848 O\n0.612181 0.215285 0.355730 O\n0.865686 0.624262 0.430916 O\n0.723878 0.669499 0.681152 O\n0.505832 0.416228 0.779329 O\n0.994168 0.416228 0.279329 O\n0.835509 0.269901 0.570709 O\n0.595941 0.902223 0.168093 O\n0.552326 0.867252 0.461115 O\n0.517543 0.915779 0.733609 O\n0.887819 0.215285 0.855730 O\n0.421798 0.174192 0.970309 O\n0.387819 0.784715 0.644270 O\n0.664491 0.269901 0.070709 O\n0.017543 0.084221 0.766391 O\n0.830081 0.479754 0.087022 O\n0.335509 0.730099 0.929291 O\n0.365686 0.375738 0.069084 O\n0.850326 0.459151 0.920659 O\n0.005832 0.583772 0.720671 O\n0.264967 0.983595 0.182335 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.8660855827536844,
"density_atomic": 0.0846865569598746,
"volume": 944.6599657830564,
"volume_molar": 7.111094105352936,
"formula_full": "Li12 V8 P12 O48",
"formula_reduced": "Li3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -615.7067826,
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"energy_uncorrected": -569.1307826,
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"updated_at": "2021-11-28T01:37:24.985000Z",
"spacegroup": 14
}
]
}