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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": "Be12 V1\n1.0\n-3.604889 3.604889 2.075230\n3.604889 -3.604889 2.075230\n3.604889 3.604889 -2.075230\nBe V\n12 1\ndirect\n0.712001 0.500000 0.212001 Be\n0.000000 0.349050 0.349050 Be\n0.650950 0.000000 0.650950 Be\n0.349050 0.000000 0.349050 Be\n0.500000 0.712001 0.212001 Be\n0.000000 0.500000 0.000000 Be\n0.287999 0.500000 0.787999 Be\n0.000000 0.650950 0.650950 Be\n0.500000 0.287999 0.787999 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.000000 0.000000 V\n",
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{
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{
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"id": "mp-728519",
"created_at": "2022-09-04T14:44:20.705490Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 O40\n1.0\n10.494164 0.000000 0.000000\n-0.684199 12.305409 0.000000\n-1.130160 -0.178066 7.066242\nK Na Ca Ti Si O\n4 2 4 2 14 40\ndirect\n0.994223 0.927690 0.649054 K\n0.757620 0.379394 0.538853 K\n0.197927 0.364890 0.326535 K\n0.444860 0.840953 0.423426 K\n0.990316 0.502881 0.998018 Na\n0.213094 0.726648 0.965533 Na\n0.692903 0.025757 0.102099 Ca\n0.681854 0.522101 0.104735 Ca\n0.509274 0.203865 0.860432 Ca\n0.521185 0.706050 0.856037 Ca\n0.001214 0.016391 0.994447 Ti\n0.204704 0.213564 0.970269 Ti\n0.912659 0.543004 0.292083 Si\n0.921676 0.115697 0.298164 Si\n0.410137 0.985118 0.112546 Si\n0.402437 0.538707 0.109604 Si\n0.793643 0.241168 0.851011 Si\n0.799638 0.689746 0.854700 Si\n0.283643 0.113933 0.666863 Si\n0.287921 0.683008 0.670362 Si\n0.516740 0.311023 0.297514 Si\n0.094213 0.835311 0.262790 Si\n0.109789 0.397124 0.702591 Si\n0.450993 0.382388 0.584345 Si\n0.685688 0.916366 0.665572 Si\n0.750624 0.843820 0.377765 Si\n0.222161 0.830776 0.311614 O\n0.446612 0.109259 0.256547 O\n0.438818 0.479745 0.253520 O\n0.525520 0.353576 0.457238 O\n0.294562 0.061054 0.061808 O\n0.339964 0.702659 0.813322 O\n0.980521 0.385297 0.658397 O\n0.076847 0.825905 0.107224 O\n0.040567 0.030652 0.338690 O\n0.034042 0.651258 0.311270 O\n0.164184 0.583267 0.651896 O\n0.167431 0.206284 0.626175 O\n0.271903 0.885480 0.616787 O\n0.365333 0.555407 0.563857 O\n0.376872 0.184629 0.575260 O\n0.387289 0.769519 0.141724 O\n0.829828 0.037036 0.388752 O\n0.888446 0.055642 0.146768 O\n0.931394 0.344466 0.351828 O\n0.909907 0.167088 0.901009 O\n0.917811 0.787116 0.903037 O\n0.760671 0.744229 0.709855 O\n0.696222 0.233296 0.947260 O\n0.703228 0.737124 0.953023 O\n0.674354 0.808408 0.248043 O\n0.634194 0.302885 0.239300 O\n0.568160 0.927238 0.723472 O\n0.527375 0.421291 0.714115 O\n0.498984 0.488973 0.011739 O\n0.759009 0.115560 0.705897 O\n0.814086 0.458821 0.824827 O\n0.676754 0.874975 0.505749 O\n0.283695 0.444142 0.060738 O\n0.506203 0.989474 0.013633 O\n0.863171 0.514544 0.147843 O\n0.114861 0.995088 0.883750 O\n0.089749 0.234007 0.079154 O\n0.833229 0.667454 0.396766 O\n0.316809 0.177475 0.818541 O\n0.127257 0.406306 0.858224 O\n",
"nsites": 66,
"nelements": 6,
"elements": [
"K",
"Na",
"Ca",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-K-Na-O-Si-Ti",
"density": 2.714355082290089,
"density_atomic": 0.07232884477985477,
"volume": 912.4990202855072,
"volume_molar": 8.326056884123362,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 O40",
"formula_reduced": "K2NaCa2TiSi7O20",
"formula_anonymous": "ABC2D2E7F20",
"energy": -280.68224795,
"energy_per_atom": -4.252761332575758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.20224795,
"band_gap": 0.0264999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0005108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.766000Z",
"spacegroup": 1
},
{
"id": "mp-28380",
"created_at": "2022-09-04T14:46:26.105502Z",
"structure_string": "Rb12 Tl4 O12\n1.0\n7.279628 0.000000 0.000000\n0.000000 7.943909 0.000000\n0.000000 0.823786 11.706035\nRb Tl O\n12 4 12\ndirect\n0.868470 0.937076 0.655936 Rb\n0.631530 0.937076 0.155936 Rb\n0.177127 0.354663 0.577460 Rb\n0.301157 0.631031 0.310220 Rb\n0.801157 0.368969 0.189780 Rb\n0.698843 0.368969 0.689780 Rb\n0.198843 0.631031 0.810220 Rb\n0.322873 0.354663 0.077460 Rb\n0.822873 0.645337 0.422540 Rb\n0.677127 0.645337 0.922540 Rb\n0.368470 0.062924 0.844064 Rb\n0.131530 0.062924 0.344064 Rb\n0.406865 0.833540 0.569201 Tl\n0.593135 0.166460 0.430799 Tl\n0.093135 0.833540 0.069201 Tl\n0.906865 0.166460 0.930799 Tl\n0.934458 0.689338 0.195683 O\n0.960831 0.891616 0.895179 O\n0.460831 0.108384 0.604821 O\n0.364997 0.740607 0.037463 O\n0.864997 0.259393 0.462537 O\n0.635003 0.259393 0.962537 O\n0.135003 0.740607 0.537463 O\n0.565542 0.689338 0.695683 O\n0.039169 0.108384 0.104821 O\n0.065542 0.310662 0.804317 O\n0.434458 0.310662 0.304317 O\n0.539169 0.891616 0.395179 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Tl",
"O"
],
"chemical_system": "O-Rb-Tl",
"density": 4.992177709657297,
"density_atomic": 0.041362308145968946,
"volume": 676.944814133367,
"volume_molar": 14.559489133797047,
"formula_full": "Rb12 Tl4 O12",
"formula_reduced": "Rb3TlO3",
"formula_anonymous": "AB3C3",
"energy": -119.07231012,
"energy_per_atom": -4.252582504285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.82831012,
"band_gap": 1.4608,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.460000Z",
"spacegroup": 14
}
]
}