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{
"id": "mp-1223502",
"created_at": "2022-09-04T14:48:15.315577Z",
"structure_string": "K2 Ba4 V4 Cl2 O14\n1.0\n2.946875 -5.104138 0.000000\n2.946875 5.104138 0.000000\n0.000000 0.000000 15.273657\nK Ba V Cl O\n2 4 4 2 14\ndirect\n0.333333 0.666667 0.951567 K\n0.666667 0.333333 0.451567 K\n0.333333 0.666667 0.251698 Ba\n0.666667 0.333333 0.751698 Ba\n0.666667 0.333333 0.043265 Ba\n0.333333 0.666667 0.543265 Ba\n0.000000 0.000000 0.631972 V\n0.000000 0.000000 0.369873 V\n0.000000 0.000000 0.131972 V\n0.000000 0.000000 0.869873 V\n0.333333 0.666667 0.748934 Cl\n0.666667 0.333333 0.248934 Cl\n0.000000 0.000000 0.750891 O\n0.000000 0.000000 0.250891 O\n0.839898 0.679797 0.596503 O\n0.839898 0.160102 0.596503 O\n0.320203 0.160102 0.596503 O\n0.160521 0.321042 0.404097 O\n0.160521 0.839479 0.404097 O\n0.678958 0.839479 0.404097 O\n0.160102 0.320203 0.096503 O\n0.160102 0.839898 0.096503 O\n0.679797 0.839898 0.096503 O\n0.839479 0.678958 0.904097 O\n0.839479 0.160521 0.904097 O\n0.321042 0.160521 0.904097 O\n",
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{
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"structure_string": "K24 Cu8 O16\n1.0\n8.673691 0.000000 0.000000\n0.000000 8.673691 0.000000\n0.000000 0.000000 13.496900\nK Cu O\n24 8 16\ndirect\n0.063933 0.465181 0.498662 K\n0.764959 0.345976 0.642678 K\n0.235041 0.654024 0.142678 K\n0.845976 0.735041 0.392678 K\n0.654024 0.235041 0.857322 K\n0.154024 0.264959 0.892678 K\n0.735041 0.845976 0.607322 K\n0.264959 0.154024 0.107322 K\n0.943675 0.943675 0.000000 K\n0.556325 0.443675 0.250000 K\n0.443675 0.556325 0.750000 K\n0.056325 0.056325 0.500000 K\n0.524362 0.524362 0.000000 K\n0.975638 0.024362 0.250000 K\n0.024362 0.975638 0.750000 K\n0.475638 0.475638 0.500000 K\n0.465181 0.063933 0.501338 K\n0.965181 0.436067 0.248662 K\n0.034819 0.563933 0.748662 K\n0.436067 0.965181 0.751338 K\n0.563933 0.034819 0.251338 K\n0.534819 0.936067 0.001338 K\n0.345976 0.764959 0.357322 K\n0.936067 0.534819 0.998662 K\n0.735719 0.736041 0.165742 Cu\n0.264281 0.263959 0.665742 Cu\n0.736041 0.735719 0.834258 Cu\n0.236041 0.764281 0.915742 Cu\n0.763959 0.235719 0.415742 Cu\n0.764281 0.236041 0.084258 Cu\n0.235719 0.763959 0.584258 Cu\n0.263959 0.264281 0.334258 Cu\n0.763001 0.025817 0.416823 O\n0.236999 0.974183 0.916823 O\n0.025817 0.763001 0.583177 O\n0.525817 0.736999 0.166823 O\n0.474183 0.263001 0.666823 O\n0.736999 0.525817 0.833177 O\n0.263001 0.474183 0.333177 O\n0.974183 0.236999 0.083177 O\n0.767329 0.445058 0.420211 O\n0.267329 0.054942 0.329789 O\n0.732671 0.945058 0.829789 O\n0.054942 0.267329 0.670211 O\n0.945058 0.732671 0.170211 O\n0.232671 0.554942 0.920211 O\n0.445058 0.767329 0.579789 O\n0.554942 0.232671 0.079789 O\n",
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"elements": [
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"volume": 1015.4111380687467,
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"formula_full": "K24 Cu8 O16",
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"formula_anonymous": "AB2C3",
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"band_gap": 1.4390000000000005,
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"updated_at": "2021-11-28T01:38:39.606000Z",
"spacegroup": 92
},
{
"id": "mp-757327",
"created_at": "2022-09-04T14:48:17.281713Z",
"structure_string": "Li14 Ti4 P14 O48\n1.0\n5.172314 0.000000 0.000000\n0.000000 11.756083 0.000000\n0.000000 1.961429 15.158524\nLi Ti P O\n14 4 14 48\ndirect\n0.275688 0.482071 0.057899 Li\n0.181870 0.111387 0.137938 Li\n0.724312 0.982071 0.057899 Li\n0.818130 0.611387 0.137938 Li\n0.848777 0.448531 0.410853 Li\n0.151223 0.948531 0.410853 Li\n0.291297 0.250000 0.500000 Li\n0.708703 0.750000 0.500000 Li\n0.848777 0.051469 0.589147 Li\n0.151223 0.551469 0.589147 Li\n0.181870 0.388613 0.862062 Li\n0.275688 0.017929 0.942101 Li\n0.818130 0.888613 0.862062 Li\n0.724312 0.517929 0.942101 Li\n0.354291 0.312430 0.277765 Ti\n0.645709 0.812430 0.277765 Ti\n0.354291 0.187570 0.722235 Ti\n0.645709 0.687570 0.722235 Ti\n0.572756 0.250000 0.000000 P\n0.427244 0.750000 0.000000 P\n0.873652 0.344699 0.137780 P\n0.126348 0.844699 0.137780 P\n0.616364 0.050385 0.275667 P\n0.383636 0.550385 0.275667 P\n0.844249 0.197587 0.392620 P\n0.155751 0.697587 0.392620 P\n0.844249 0.302413 0.607380 P\n0.155751 0.802413 0.607380 P\n0.616364 0.449615 0.724333 P\n0.383636 0.949615 0.724333 P\n0.873652 0.155301 0.862220 P\n0.126348 0.655301 0.862220 P\n0.428870 0.137542 0.014063 O\n0.571130 0.637542 0.014063 O\n0.772527 0.244246 0.080824 O\n0.898447 0.456359 0.077100 O\n0.227473 0.744246 0.080824 O\n0.101553 0.956359 0.077100 O\n0.131983 0.288179 0.170311 O\n0.738049 0.994415 0.200933 O\n0.679600 0.350660 0.210261 O\n0.868017 0.788179 0.170311 O\n0.261951 0.494415 0.200933 O\n0.403443 0.136959 0.247761 O\n0.320400 0.850660 0.210261 O\n0.596557 0.636959 0.247761 O\n0.859264 0.114632 0.315048 O\n0.140736 0.614632 0.315048 O\n0.025261 0.299531 0.361978 O\n0.472986 0.453295 0.347507 O\n0.557879 0.232964 0.397044 O\n0.974739 0.799531 0.361978 O\n0.527014 0.953295 0.347507 O\n0.442121 0.732964 0.397044 O\n0.950090 0.124657 0.474209 O\n0.049910 0.624657 0.474209 O\n0.950090 0.375343 0.525791 O\n0.049910 0.875343 0.525791 O\n0.557879 0.267036 0.602956 O\n0.472986 0.046705 0.652493 O\n0.025261 0.200469 0.638022 O\n0.442121 0.767036 0.602956 O\n0.527014 0.546705 0.652493 O\n0.974739 0.700469 0.638022 O\n0.859264 0.385368 0.684952 O\n0.140736 0.885368 0.684952 O\n0.403443 0.363041 0.752239 O\n0.679600 0.149340 0.789739 O\n0.596557 0.863041 0.752239 O\n0.738049 0.505585 0.799067 O\n0.131983 0.211821 0.829689 O\n0.320400 0.649340 0.789739 O\n0.261951 0.005585 0.799067 O\n0.868017 0.711821 0.829689 O\n0.898447 0.043641 0.922900 O\n0.772527 0.255754 0.919176 O\n0.101553 0.543641 0.922900 O\n0.227473 0.755754 0.919176 O\n0.428870 0.362458 0.985937 O\n0.571130 0.862458 0.985937 O\n",
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"elements": [
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"O"
],
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"volume": 921.7315248393353,
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"formula_full": "Li14 Ti4 P14 O48",
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{
"id": "mp-13983",
"created_at": "2022-09-04T14:48:11.712731Z",
"structure_string": "Zn1 Pd1 F6\n1.0\n4.839367 -2.555367 0.000000\n4.839367 2.555367 0.000000\n3.490038 0.000000 4.215331\nZn Pd F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pd\n0.895699 0.240909 0.617146 F\n0.240909 0.617146 0.895699 F\n0.382854 0.104301 0.759091 F\n0.759091 0.382854 0.104301 F\n0.104301 0.759091 0.382854 F\n0.617146 0.895699 0.240909 F\n",
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{
"id": "mp-643384",
"created_at": "2022-09-04T14:48:14.670110Z",
"structure_string": "Ba4 H4 I4 O4\n1.0\n4.559221 0.000000 0.000000\n0.000000 8.135287 0.000000\n0.000000 0.000000 11.223445\nBa H I O\n4 4 4 4\ndirect\n0.250000 0.689280 0.418958 Ba\n0.250000 0.189280 0.081042 Ba\n0.750000 0.310720 0.581042 Ba\n0.750000 0.810720 0.918958 Ba\n0.250000 0.789745 0.099836 H\n0.250000 0.289745 0.400164 H\n0.750000 0.210255 0.900164 H\n0.750000 0.710255 0.599836 H\n0.750000 0.528855 0.181227 I\n0.750000 0.028855 0.318773 I\n0.250000 0.471145 0.818773 I\n0.250000 0.971145 0.681227 I\n0.250000 0.869066 0.034300 O\n0.250000 0.369066 0.465700 O\n0.750000 0.130934 0.965700 O\n0.750000 0.630934 0.534300 O\n",
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{
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"structure_string": "Rb8 Sb16 Au24 S40\n1.0\n7.158204 0.000000 0.000000\n0.000000 12.796827 0.000000\n0.000000 0.000000 26.644982\nRb Sb Au S\n8 16 24 40\ndirect\n0.000000 0.322210 0.983468 Rb\n0.000000 0.677790 0.016532 Rb\n0.500000 0.838583 0.930719 Rb\n0.500000 0.822210 0.516532 Rb\n0.000000 0.338583 0.569281 Rb\n0.000000 0.661417 0.430719 Rb\n0.500000 0.161417 0.069281 Rb\n0.500000 0.177790 0.483468 Rb\n0.000000 0.967164 0.625377 Sb\n0.500000 0.932952 0.345878 Sb\n0.000000 0.952407 0.116344 Sb\n0.000000 0.432952 0.154122 Sb\n0.000000 0.032836 0.374623 Sb\n0.000000 0.047593 0.883656 Sb\n0.000000 0.567048 0.845878 Sb\n0.500000 0.182042 0.895544 Sb\n0.500000 0.817958 0.104456 Sb\n0.500000 0.067048 0.654122 Sb\n0.500000 0.452407 0.383656 Sb\n0.500000 0.547593 0.616344 Sb\n0.500000 0.532836 0.125377 Sb\n0.000000 0.682042 0.604456 Sb\n0.000000 0.317958 0.395544 Sb\n0.500000 0.467164 0.874623 Sb\n0.000000 0.193629 0.180884 Au\n0.750861 0.014185 0.766618 Au\n0.253462 0.185698 0.306197 Au\n0.246538 0.685698 0.193803 Au\n0.249139 0.014185 0.766618 Au\n0.750861 0.985815 0.233382 Au\n0.500000 0.693629 0.319116 Au\n0.249139 0.985815 0.233382 Au\n0.746538 0.185698 0.306197 Au\n0.500000 0.231370 0.212769 Au\n0.253462 0.814302 0.693803 Au\n0.500000 0.768630 0.787231 Au\n0.250861 0.514185 0.733382 Au\n0.250861 0.485815 0.266618 Au\n0.000000 0.268630 0.712769 Au\n0.500000 0.306371 0.680884 Au\n0.000000 0.731370 0.287231 Au\n0.246538 0.314302 0.806197 Au\n0.746538 0.814302 0.693803 Au\n0.000000 0.806371 0.819116 Au\n0.749139 0.485815 0.266618 Au\n0.753462 0.685698 0.193803 Au\n0.749139 0.514185 0.733382 Au\n0.753462 0.314302 0.806197 Au\n0.250474 0.085565 0.589184 S\n0.000000 0.913578 0.278775 S\n0.000000 0.139365 0.097213 S\n0.249853 0.593790 0.553477 S\n0.749853 0.906210 0.053477 S\n0.000000 0.086422 0.721225 S\n0.500000 0.758736 0.237165 S\n0.500000 0.586422 0.778775 S\n0.750474 0.414435 0.089184 S\n0.249526 0.585565 0.910816 S\n0.500000 0.661983 0.049585 S\n0.500000 0.360635 0.597213 S\n0.000000 0.258736 0.262835 S\n0.000000 0.741264 0.737165 S\n0.000000 0.860635 0.902787 S\n0.749526 0.914435 0.410816 S\n0.249526 0.414435 0.089184 S\n0.249853 0.406210 0.446523 S\n0.500000 0.134960 0.358205 S\n0.749526 0.085565 0.589184 S\n0.250147 0.906210 0.053477 S\n0.500000 0.944711 0.812387 S\n0.750147 0.406210 0.446523 S\n0.000000 0.161983 0.450415 S\n0.750474 0.585565 0.910816 S\n0.500000 0.865040 0.641795 S\n0.000000 0.634960 0.141795 S\n0.750147 0.593790 0.553477 S\n0.250147 0.093790 0.946523 S\n0.500000 0.055289 0.187613 S\n0.749853 0.093790 0.946523 S\n0.500000 0.241264 0.762835 S\n0.500000 0.413578 0.221225 S\n0.000000 0.838017 0.549585 S\n0.250474 0.914435 0.410816 S\n0.000000 0.444711 0.687613 S\n0.500000 0.639365 0.402787 S\n0.000000 0.365040 0.858205 S\n0.500000 0.338017 0.950415 S\n0.000000 0.555289 0.312387 S\n",
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{
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{
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{
"id": "mp-1199428",
"created_at": "2022-09-04T14:48:11.728915Z",
"structure_string": "K12 In6 H24 N32 O108\n1.0\n-8.488882 -8.488882 8.488882\n-8.488882 8.488882 -8.488882\n8.488882 -8.488882 -8.488882\nK In H N O\n12 6 24 32 108\ndirect\n0.003229 0.750000 0.253229 K\n0.496771 0.250000 0.246771 K\n0.753229 0.250000 0.503229 K\n0.746771 0.750000 0.996771 K\n0.750000 0.253229 0.003229 K\n0.250000 0.246771 0.496771 K\n0.250000 0.503229 0.753229 K\n0.750000 0.996771 0.746771 K\n0.253229 0.003229 0.750000 K\n0.246771 0.496771 0.250000 K\n0.503229 0.753229 0.250000 K\n0.996771 0.746771 0.750000 K\n0.375000 0.750000 0.625000 In\n0.125000 0.250000 0.875000 In\n0.750000 0.625000 0.375000 In\n0.250000 0.875000 0.125000 In\n0.625000 0.375000 0.750000 In\n0.875000 0.125000 0.250000 In\n0.293764 0.029813 0.332770 H\n0.802956 0.470187 0.263951 H\n0.697044 0.460994 0.167230 H\n0.206236 0.039006 0.236049 H\n0.832770 0.529813 0.793764 H\n0.763951 0.970187 0.302956 H\n0.667230 0.960994 0.197044 H\n0.736049 0.539006 0.706236 H\n0.029813 0.332770 0.293764 H\n0.470187 0.263951 0.802956 H\n0.460994 0.167230 0.697044 H\n0.039006 0.236049 0.206236 H\n0.529813 0.793764 0.832770 H\n0.970187 0.302956 0.763951 H\n0.960994 0.197044 0.667230 H\n0.539006 0.706236 0.736049 H\n0.332770 0.293764 0.029813 H\n0.263951 0.802956 0.470187 H\n0.167230 0.697044 0.460994 H\n0.236049 0.206236 0.039006 H\n0.793764 0.832770 0.529813 H\n0.302956 0.763951 0.970187 H\n0.197044 0.667230 0.960994 H\n0.706236 0.736049 0.539006 H\n0.500728 0.316369 0.499768 N\n0.683399 0.183631 0.184360 N\n0.816601 0.500960 0.000232 N\n0.999272 0.999040 0.315640 N\n0.999768 0.816369 0.000728 N\n0.684360 0.683631 0.183399 N\n0.500232 0.000960 0.316601 N\n0.815640 0.499040 0.499272 N\n0.316369 0.499768 0.500728 N\n0.183631 0.184360 0.683399 N\n0.500960 0.000232 0.816601 N\n0.999040 0.315640 0.999272 N\n0.816369 0.000728 0.999768 N\n0.683631 0.183399 0.684360 N\n0.000960 0.316601 0.500232 N\n0.499040 0.499272 0.815640 N\n0.499768 0.500728 0.316369 N\n0.184360 0.683399 0.183631 N\n0.000232 0.816601 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0.000318 O\n0.911390 0.911708 0.771374 O\n0.140335 0.640016 0.728626 O\n0.359665 0.588292 0.999682 O\n0.588610 0.859984 0.500318 O\n0.156177 0.753130 0.161910 O\n0.908779 0.746870 0.403047 O\n0.591221 0.494268 0.338090 O\n0.343823 0.005732 0.096953 O\n0.661910 0.253130 0.656177 O\n0.903047 0.246870 0.408779 O\n0.838090 0.994268 0.091221 O\n0.596953 0.505732 0.843823 O\n0.753130 0.161910 0.156177 O\n0.746870 0.403047 0.908779 O\n0.494268 0.338090 0.591221 O\n0.005732 0.096953 0.343823 O\n0.253130 0.656177 0.661910 O\n0.246870 0.408779 0.903047 O\n0.994268 0.091221 0.838090 O\n0.505732 0.843823 0.596953 O\n0.161910 0.156177 0.753130 O\n0.403047 0.908779 0.746870 O\n0.338090 0.591221 0.494268 O\n0.096953 0.343823 0.005732 O\n0.656177 0.661910 0.253130 O\n0.408779 0.903047 0.246870 O\n0.091221 0.838090 0.994268 O\n0.843823 0.596953 0.505732 O\n0.495727 0.088169 0.337785 O\n0.749616 0.411831 0.407558 O\n0.750384 0.657942 0.162215 O\n0.004273 0.842058 0.092442 O\n0.837785 0.588169 0.995727 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"nsites": 182,
"nelements": 5,
"elements": [
"K",
"In",
"H",
"N",
"O"
],
"chemical_system": "H-In-K-N-O",
"density": 2.2791537695559443,
"density_atomic": 0.07438063926086215,
"volume": 2446.873296715068,
"volume_molar": 8.096382095990872,
"formula_full": "K12 In6 H24 N32 O108",
"formula_reduced": "K6In3H12(N8O27)2",
"formula_anonymous": "A3B6C12D16E54",
"energy": -1128.3283260199998,
"energy_per_atom": -6.199606186923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.13232602,
"band_gap": 0.0535999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.8099508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.002000Z",
"spacegroup": 220
}
]
}