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{
"id": "mp-11912",
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{
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{
"id": "mp-644118",
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"structure_string": "H20 N8 Cl4\n1.0\n0.000000 8.802307 10.651083\n0.911301 0.000000 10.651083\n0.911301 8.802307 0.000000\nH N Cl\n20 8 4\ndirect\n0.549441 0.882061 0.229952 H\n0.338546 0.229952 0.882061 H\n0.367939 0.700559 0.911454 H\n0.020048 0.911454 0.700559 H\n0.761830 0.766308 0.930319 H\n0.541544 0.930319 0.766307 H\n0.483692 0.488170 0.708456 H\n0.319681 0.708456 0.488170 H\n0.914948 0.679987 0.004137 H\n0.400928 0.004137 0.679987 H\n0.570013 0.335052 0.849072 H\n0.245863 0.849072 0.335052 H\n0.916068 0.812710 0.895894 H\n0.375328 0.895894 0.812710 H\n0.437290 0.333932 0.874672 H\n0.354106 0.874672 0.333932 H\n0.365791 0.346189 0.766040 H\n0.521980 0.766040 0.346189 H\n0.903811 0.884209 0.728020 H\n0.483960 0.728020 0.884209 H\n0.570719 0.814317 0.316956 N\n0.298008 0.316956 0.814317 N\n0.435683 0.679281 0.951992 N\n0.933044 0.951992 0.679281 N\n0.863625 0.766323 0.939853 N\n0.430199 0.939853 0.766323 N\n0.483677 0.386375 0.819801 N\n0.310147 0.819801 0.386375 N\n0.663289 0.201721 0.313834 Cl\n0.821156 0.313834 0.201721 Cl\n0.048279 0.586711 0.428844 Cl\n0.936166 0.428844 0.586711 Cl\n",
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},
{
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{
"id": "mp-1197350",
"created_at": "2022-09-04T14:46:21.569056Z",
"structure_string": "Cs4 Fe4 B4 P12 O44\n1.0\n8.533103 0.000000 0.000000\n0.000000 8.719919 0.000000\n0.000000 0.000000 12.983861\nCs Fe B P O\n4 4 4 12 44\ndirect\n0.357741 0.652668 0.750000 Cs\n0.142259 0.152668 0.750000 Cs\n0.642259 0.347332 0.250000 Cs\n0.857741 0.847332 0.250000 Cs\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.672320 0.317034 0.750000 B\n0.827680 0.817034 0.750000 B\n0.327680 0.682966 0.250000 B\n0.172320 0.182966 0.250000 B\n0.564623 0.016243 0.750000 P\n0.935377 0.516243 0.750000 P\n0.435377 0.983757 0.250000 P\n0.064623 0.483757 0.250000 P\n0.382491 0.626539 0.457079 P\n0.117509 0.126539 0.042921 P\n0.617509 0.373461 0.957079 P\n0.882491 0.873461 0.542921 P\n0.617509 0.373461 0.542921 P\n0.882491 0.873461 0.957079 P\n0.382491 0.626539 0.042921 P\n0.117509 0.126539 0.457079 P\n0.663921 0.866188 0.750000 O\n0.836079 0.366188 0.750000 O\n0.336079 0.133812 0.250000 O\n0.163921 0.633812 0.250000 O\n0.686251 0.149469 0.750000 O\n0.813749 0.649469 0.750000 O\n0.313749 0.850531 0.250000 O\n0.186251 0.350531 0.250000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.419710 0.624680 0.338929 O\n0.080290 0.124680 0.161071 O\n0.580290 0.375320 0.838929 O\n0.919710 0.875320 0.661071 O\n0.580290 0.375320 0.661071 O\n0.919710 0.875320 0.838929 O\n0.419710 0.624680 0.161071 O\n0.080290 0.124680 0.338929 O\n0.459973 0.018208 0.654281 O\n0.040027 0.518208 0.845719 O\n0.540027 0.981792 0.154281 O\n0.959973 0.481792 0.345719 O\n0.540027 0.981792 0.345719 O\n0.959973 0.481792 0.154281 O\n0.459973 0.018208 0.845719 O\n0.040027 0.518208 0.654281 O\n0.425371 0.776403 0.508522 O\n0.074629 0.276403 0.991478 O\n0.574629 0.223597 0.008522 O\n0.925371 0.723597 0.491478 O\n0.574629 0.223597 0.491478 O\n0.925371 0.723597 0.008522 O\n0.425371 0.776403 0.991478 O\n0.074629 0.276403 0.508522 O\n0.219253 0.569964 0.479578 O\n0.280747 0.069964 0.020422 O\n0.780747 0.430036 0.979578 O\n0.719253 0.930036 0.520422 O\n0.780747 0.430036 0.520422 O\n0.719253 0.930036 0.979578 O\n0.219253 0.569964 0.020422 O\n0.280747 0.069964 0.479578 O\n",
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"formula_full": "Cs4 Fe4 B4 P12 O44",
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{
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"structure_string": "Lu1 Al8 Cr4\n1.0\n0.000000 0.000000 -5.064972\n-4.430858 -4.430858 -2.532486\n-4.430858 4.430858 -2.532486\nLu Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.665487 0.334513 Al\n0.000000 0.334513 0.665487 Al\n0.665487 0.334513 0.334513 Al\n0.334513 0.665487 0.665487 Al\n0.500000 0.221386 0.778614 Al\n0.500000 0.778614 0.221386 Al\n0.721386 0.778614 0.778614 Al\n0.278614 0.221386 0.221386 Al\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n",
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{
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"structure_string": "Sb4 O8 F24\n1.0\n-5.076275 5.076275 5.076275\n5.076275 -5.076275 5.076275\n5.076275 5.076275 -5.076275\nSb O F\n4 8 24\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.619155 0.619155 0.619155 O\n0.880845 0.500000 0.000000 O\n0.000000 0.880845 0.500000 O\n0.500000 0.000000 0.880845 O\n0.380845 0.380845 0.380845 O\n0.119155 0.500000 0.000000 O\n0.000000 0.119155 0.500000 O\n0.500000 0.000000 0.119155 O\n0.077355 0.050557 0.252159 F\n0.449443 0.526797 0.201601 F\n0.973203 0.422645 0.674804 F\n0.825196 0.247841 0.298399 F\n0.526797 0.201601 0.449443 F\n0.674804 0.973203 0.422645 F\n0.247841 0.298399 0.825196 F\n0.252159 0.077355 0.050557 F\n0.050557 0.252159 0.077355 F\n0.201601 0.449443 0.526797 F\n0.422645 0.674804 0.973203 F\n0.298399 0.825196 0.247841 F\n0.922645 0.949443 0.747841 F\n0.550557 0.473203 0.798399 F\n0.026797 0.577355 0.325196 F\n0.174804 0.752159 0.701601 F\n0.473203 0.798399 0.550557 F\n0.325196 0.026797 0.577355 F\n0.752159 0.701601 0.174804 F\n0.747841 0.922645 0.949443 F\n0.949443 0.747841 0.922645 F\n0.798399 0.550557 0.473203 F\n0.577355 0.325196 0.026797 F\n0.701601 0.174804 0.752159 F\n",
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{
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"structure_string": "K8 Rb4 Bi4 Se12\n1.0\n10.092210 0.000000 0.000000\n0.000000 10.092210 0.000000\n0.000000 0.000000 10.092210\nK Rb Bi Se\n8 4 4 12\ndirect\n0.180735 0.680735 0.819265 K\n0.680735 0.819265 0.180735 K\n0.819265 0.180735 0.680735 K\n0.319265 0.319265 0.319265 K\n0.686481 0.186481 0.313519 K\n0.186481 0.313519 0.686481 K\n0.313519 0.686481 0.186481 K\n0.813519 0.813519 0.813519 K\n0.928235 0.428235 0.071765 Rb\n0.428235 0.071765 0.928235 Rb\n0.071765 0.928235 0.428235 Rb\n0.571765 0.571765 0.571765 Rb\n0.468100 0.968100 0.531900 Bi\n0.968100 0.531900 0.468100 Bi\n0.531900 0.468100 0.968100 Bi\n0.031900 0.031900 0.031900 Bi\n0.002760 0.776830 0.105752 Se\n0.894248 0.502760 0.723170 Se\n0.276830 0.394248 0.997240 Se\n0.502760 0.723170 0.894248 Se\n0.394248 0.997240 0.276830 Se\n0.776830 0.105752 0.002760 Se\n0.997240 0.276830 0.394248 Se\n0.105752 0.002760 0.776830 Se\n0.723170 0.894248 0.502760 Se\n0.497240 0.223170 0.605752 Se\n0.605752 0.497240 0.223170 Se\n0.223170 0.605752 0.497240 Se\n",
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{
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"structure_string": "Li4 V2 Fe2 O8\n1.0\n-2.977802 2.980200 4.258356\n2.977802 -2.980200 4.258356\n2.977802 2.980200 -4.258356\nLi V Fe O\n4 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.747348 0.758952 0.988396 O\n0.739230 0.228428 0.989198 O\n0.270556 0.758952 0.511604 O\n0.260770 0.249968 0.489198 O\n0.739230 0.750032 0.510802 O\n0.729444 0.241048 0.488396 O\n0.260770 0.771572 0.010802 O\n0.252652 0.241048 0.011604 O\n",
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{
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"structure_string": "Tl4 Si2 Se6\n1.0\n7.083117 0.000000 0.000000\n-2.793013 -6.608214 0.000000\n-3.348363 1.323252 -8.160156\nTl Si Se\n4 2 6\ndirect\n0.727795 0.320596 0.099330 Tl\n0.272205 0.679404 0.900670 Tl\n0.864800 0.041925 0.665935 Tl\n0.135200 0.958075 0.334065 Tl\n0.432079 0.548201 0.322341 Si\n0.567921 0.451799 0.677659 Si\n0.752190 0.696543 0.901229 Se\n0.247810 0.303457 0.098771 Se\n0.514005 0.873497 0.270445 Se\n0.485995 0.126503 0.729555 Se\n0.238524 0.470686 0.494131 Se\n0.761476 0.529314 0.505869 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Si",
"Se"
],
"chemical_system": "Se-Si-Tl",
"density": 5.858134751322798,
"density_atomic": 0.03141769146137314,
"volume": 381.9504057054461,
"volume_molar": 19.1679925541442,
"formula_full": "Tl4 Si2 Se6",
"formula_reduced": "Tl2SiSe3",
"formula_anonymous": "AB2C3",
"energy": -49.89859642,
"energy_per_atom": -4.158216368333333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -47.06659642,
"band_gap": 1.6828,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.914000Z",
"spacegroup": 2
},
{
"id": "mp-1224269",
"created_at": "2022-09-04T14:46:21.578762Z",
"structure_string": "K6 Mo6 C5 Se8 N5\n1.0\n-5.843359 5.843359 4.818768\n5.843359 -5.843359 4.818768\n5.843359 5.843359 -4.818768\nK Mo C Se N\n6 6 5 8 5\ndirect\n0.273985 0.631924 0.906649 K\n0.725275 0.367336 0.093351 K\n0.631924 0.725275 0.357939 K\n0.367336 0.273985 0.642061 K\n0.749909 0.249909 0.500000 K\n0.249909 0.749909 0.500000 K\n0.153695 0.946748 0.100496 Mo\n0.846253 0.053200 0.899504 Mo\n0.946748 0.846253 0.793053 Mo\n0.053200 0.153695 0.206947 Mo\n0.791894 0.791894 0.000000 Mo\n0.204698 0.204698 0.000000 Mo\n0.565492 0.565492 0.000000 C\n0.105493 0.332042 0.438103 C\n0.893939 0.667391 0.561897 C\n0.332042 0.893939 0.226549 C\n0.667391 0.105493 0.773451 C\n0.390781 0.287047 0.294632 Se\n0.992415 0.096148 0.705368 Se\n0.287047 0.992415 0.896266 Se\n0.096148 0.390781 0.103734 Se\n0.609000 0.712688 0.705426 Se\n0.007261 0.903574 0.294574 Se\n0.712688 0.007261 0.103688 Se\n0.903574 0.609000 0.896312 Se\n0.131947 0.430370 0.562187 N\n0.868183 0.569761 0.437813 N\n0.430370 0.868183 0.298422 N\n0.569761 0.131947 0.701578 N\n0.441642 0.441642 0.000000 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"Mo",
"C",
"Se",
"N"
],
"chemical_system": "C-K-Mo-N-Se",
"density": 3.966245643927108,
"density_atomic": 0.04558270646235437,
"volume": 658.1443342943285,
"volume_molar": 13.211459405056472,
"formula_full": "K6 Mo6 C5 Se8 N5",
"formula_reduced": "K6Mo6C5Se8N5",
"formula_anonymous": "A5B5C6D6E8",
"energy": -209.96369932,
"energy_per_atom": -6.998789977333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -204.38269932,
"band_gap": 0.1655000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0021499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.862000Z",
"spacegroup": 79
},
{
"id": "mp-773538",
"created_at": "2022-09-04T14:46:21.629516Z",
"structure_string": "Cr1 Fe3 Cu2 P6 O24\n1.0\n7.418689 -4.313099 0.000000\n7.418689 4.313099 0.000000\n4.911128 0.000000 7.037087\nCr Fe Cu P O\n1 3 2 6 24\ndirect\n0.858727 0.858727 0.858727 Cr\n0.143893 0.143893 0.143893 Fe\n0.355676 0.355676 0.355676 Fe\n0.644278 0.644278 0.644278 Fe\n0.000689 0.000689 0.000689 Cu\n0.500132 0.500132 0.500132 Cu\n0.458056 0.750349 0.042715 P\n0.750349 0.042715 0.458056 P\n0.042715 0.458056 0.750349 P\n0.955266 0.543839 0.248843 P\n0.248843 0.955266 0.543839 P\n0.543839 0.248843 0.955266 P\n0.509205 0.309225 0.113098 O\n0.113098 0.509205 0.309225 O\n0.262602 0.913746 0.056141 O\n0.309225 0.113098 0.509205 O\n0.619200 0.812278 0.001861 O\n0.447152 0.586459 0.239893 O\n0.913746 0.056141 0.262602 O\n0.586459 0.239893 0.447152 O\n0.992627 0.386557 0.186540 O\n0.239893 0.447152 0.586459 O\n0.939813 0.741005 0.083445 O\n0.186540 0.992627 0.386557 O\n0.812278 0.001861 0.619200 O\n0.056141 0.262602 0.913746 O\n0.756622 0.560983 0.411222 O\n0.001861 0.619200 0.812278 O\n0.411222 0.756622 0.560983 O\n0.083445 0.939813 0.741005 O\n0.560983 0.411222 0.756622 O\n0.386557 0.186540 0.992627 O\n0.686443 0.886375 0.495045 O\n0.741005 0.083445 0.939813 O\n0.886375 0.495045 0.686443 O\n0.495045 0.686443 0.886375 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cr-Cu-Fe-O-P",
"density": 3.3792394590583026,
"density_atomic": 0.07993978810083499,
"volume": 450.3389470408663,
"volume_molar": 7.533345913306339,
"formula_full": "Cr1 Fe3 Cu2 P6 O24",
"formula_reduced": "CrFe3Cu2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -272.97240071,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:29.151000Z",
"spacegroup": 146
}
]
}