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{
"id": "mp-765635",
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"structure_string": "Li8 Fe8 P8 O32\n1.0\n10.930281 0.000000 0.000000\n0.000000 5.775521 0.000000\n0.000000 0.233122 9.938125\nLi Fe P O\n8 8 8 32\ndirect\n0.854828 0.880153 0.887074 Li\n0.645172 0.880153 0.387074 Li\n0.341130 0.611173 0.641190 Li\n0.158870 0.611173 0.141190 Li\n0.841130 0.388827 0.858810 Li\n0.658870 0.388827 0.358810 Li\n0.354828 0.119847 0.612926 Li\n0.145172 0.119847 0.112926 Li\n0.096436 0.881168 0.731052 Fe\n0.403564 0.881168 0.231052 Fe\n0.625383 0.657560 0.986451 Fe\n0.874617 0.657560 0.486451 Fe\n0.125383 0.342440 0.513549 Fe\n0.374617 0.342440 0.013549 Fe\n0.596436 0.118832 0.768948 Fe\n0.903564 0.118832 0.268948 Fe\n0.355369 0.868739 0.908951 P\n0.144631 0.868739 0.408951 P\n0.606057 0.625476 0.658599 P\n0.893943 0.625476 0.158599 P\n0.106057 0.374524 0.841401 P\n0.393943 0.374524 0.341401 P\n0.855369 0.131261 0.591049 P\n0.644631 0.131261 0.091049 P\n0.212428 0.913278 0.544118 O\n0.930543 0.905763 0.623656 O\n0.287572 0.913278 0.044118 O\n0.569457 0.905763 0.123656 O\n0.271105 0.825008 0.790034 O\n0.522858 0.844705 0.649519 O\n0.228895 0.825008 0.290034 O\n0.977142 0.844705 0.149519 O\n0.439873 0.655689 0.927797 O\n0.689948 0.637474 0.787395 O\n0.060127 0.655689 0.427797 O\n0.686390 0.616182 0.529005 O\n0.022832 0.593421 0.831492 O\n0.810052 0.637474 0.287395 O\n0.813610 0.616182 0.029005 O\n0.477168 0.593421 0.331492 O\n0.522832 0.406579 0.668508 O\n0.186390 0.383818 0.970995 O\n0.189948 0.362526 0.712605 O\n0.977168 0.406579 0.168508 O\n0.313610 0.383818 0.470995 O\n0.939873 0.344311 0.572203 O\n0.310052 0.362526 0.212605 O\n0.560127 0.344311 0.072203 O\n0.022858 0.155295 0.850481 O\n0.771105 0.174992 0.709966 O\n0.477142 0.155295 0.350481 O\n0.728895 0.174992 0.209966 O\n0.430543 0.094237 0.876344 O\n0.712428 0.086722 0.955882 O\n0.069457 0.094237 0.376344 O\n0.787572 0.086722 0.455882 O\n",
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"formula_full": "Li8 Fe8 P8 O32",
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"updated_at": "2021-11-28T01:37:27.981000Z",
"spacegroup": 14
},
{
"id": "mp-17054",
"created_at": "2022-09-04T14:46:14.076961Z",
"structure_string": "Cs12 Ta4 S16\n1.0\n10.078247 0.000000 0.000000\n0.000000 10.199419 0.000000\n0.000000 0.000000 11.833223\nCs Ta S\n12 4 16\ndirect\n0.949557 0.710660 0.958165 Cs\n0.449557 0.789340 0.958165 Cs\n0.550443 0.210660 0.458165 Cs\n0.050443 0.289340 0.041835 Cs\n0.145375 0.079577 0.750000 Cs\n0.645375 0.420423 0.750000 Cs\n0.354625 0.579577 0.250000 Cs\n0.854625 0.920423 0.250000 Cs\n0.050443 0.289340 0.458165 Cs\n0.449557 0.789340 0.541835 Cs\n0.550443 0.210660 0.041835 Cs\n0.949557 0.710660 0.541835 Cs\n0.778648 0.485256 0.250000 Ta\n0.278648 0.014744 0.250000 Ta\n0.721352 0.985256 0.750000 Ta\n0.221352 0.514744 0.750000 Ta\n0.204270 0.738857 0.750000 S\n0.704270 0.761143 0.750000 S\n0.295730 0.238857 0.250000 S\n0.795730 0.261143 0.250000 S\n0.012314 0.425915 0.750000 S\n0.512314 0.074085 0.750000 S\n0.487686 0.925915 0.250000 S\n0.987686 0.574085 0.250000 S\n0.667818 0.548501 0.409656 S\n0.167818 0.951499 0.090344 S\n0.832182 0.048501 0.590344 S\n0.332182 0.451499 0.909656 S\n0.332182 0.451499 0.590344 S\n0.667818 0.548501 0.090344 S\n0.167818 0.951499 0.409656 S\n0.832182 0.048501 0.909656 S\n",
"nsites": 32,
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"elements": [
"Cs",
"Ta",
"S"
],
"chemical_system": "Cs-S-Ta",
"density": 3.8657377574204004,
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"volume": 1216.363781859046,
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"formula_full": "Cs12 Ta4 S16",
"formula_reduced": "Cs3TaS4",
"formula_anonymous": "AB3C4",
"energy": -174.13860228,
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"updated_at": "2021-11-28T01:37:25.402000Z",
"spacegroup": 62
},
{
"id": "mp-510032",
"created_at": "2022-09-04T14:46:14.177595Z",
"structure_string": "Ge12 Os8\n1.0\n5.823373 0.000000 0.000000\n0.000000 5.823373 0.000000\n0.000000 0.000000 9.373949\nGe Os\n12 8\ndirect\n0.217551 0.350342 0.084912 Ge\n0.350342 0.782449 0.915088 Ge\n0.649658 0.217551 0.915088 Ge\n0.782449 0.649658 0.084912 Ge\n0.350342 0.217551 0.415088 Ge\n0.649658 0.782449 0.415088 Ge\n0.782449 0.350342 0.584912 Ge\n0.217551 0.649658 0.584912 Ge\n0.171116 0.171116 0.750000 Ge\n0.171116 0.828884 0.250000 Ge\n0.828884 0.171116 0.250000 Ge\n0.828884 0.828884 0.750000 Ge\n0.000000 0.500000 0.375757 Os\n0.500000 0.000000 0.624243 Os\n0.500000 0.000000 0.124243 Os\n0.000000 0.500000 0.875757 Os\n0.500000 0.500000 0.250000 Os\n0.500000 0.500000 0.750000 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n",
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"elements": [
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],
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"density": 12.50300355895051,
"density_atomic": 0.06291557821183966,
"volume": 317.8862941171593,
"volume_molar": 9.571780044241466,
"formula_full": "Ge12 Os8",
"formula_reduced": "Ge3Os2",
"formula_anonymous": "A2B3",
"energy": -146.55260822,
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"updated_at": "2021-11-28T01:37:27.832000Z",
"spacegroup": 116
},
{
"id": "mp-616255",
"created_at": "2022-09-04T14:46:14.182969Z",
"structure_string": "In4 Sn6 S14\n1.0\n3.847176 0.000000 0.000000\n0.000000 11.499269 0.000000\n0.000000 3.570458 12.584351\nIn Sn S\n4 6 14\ndirect\n0.250000 0.522866 0.615580 In\n0.750000 0.477134 0.384420 In\n0.750000 0.513034 0.876983 In\n0.250000 0.486966 0.123017 In\n0.250000 0.112066 0.387175 Sn\n0.750000 0.825979 0.991654 Sn\n0.750000 0.887934 0.612825 Sn\n0.750000 0.831443 0.279739 Sn\n0.250000 0.168557 0.720261 Sn\n0.250000 0.174021 0.008346 Sn\n0.750000 0.118106 0.528654 S\n0.750000 0.359194 0.064235 S\n0.750000 0.088694 0.263033 S\n0.750000 0.611429 0.181152 S\n0.250000 0.911306 0.736967 S\n0.750000 0.654282 0.672121 S\n0.250000 0.620699 0.412824 S\n0.250000 0.388571 0.818848 S\n0.250000 0.345718 0.327879 S\n0.750000 0.379301 0.587176 S\n0.250000 0.640806 0.935765 S\n0.250000 0.902101 0.117222 S\n0.750000 0.097899 0.882778 S\n0.250000 0.881894 0.471346 S\n",
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"formula_full": "In4 Sn6 S14",
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"energy": -110.20273577,
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},
{
"id": "mp-561228",
"created_at": "2022-09-04T14:46:14.227460Z",
"structure_string": "Rb16 Te32 O92\n1.0\n7.427775 0.000000 0.000000\n0.000000 14.922836 0.000000\n0.000000 0.000000 20.297703\nRb Te O\n16 32 92\ndirect\n0.121837 0.250832 0.071555 Rb\n0.621376 0.505772 0.313435 Rb\n0.621837 0.750832 0.428445 Rb\n0.120703 0.502811 0.174771 Rb\n0.121376 0.494228 0.686565 Rb\n0.120703 0.997189 0.674771 Rb\n0.121459 0.757134 0.062850 Rb\n0.621459 0.242866 0.937150 Rb\n0.620703 0.002811 0.325229 Rb\n0.121376 0.005772 0.186565 Rb\n0.121459 0.742866 0.562850 Rb\n0.621837 0.749168 0.928445 Rb\n0.620703 0.497189 0.825229 Rb\n0.121837 0.249168 0.571555 Rb\n0.621459 0.257134 0.437150 Rb\n0.621376 0.994228 0.813435 Rb\n0.869676 0.000023 0.499921 Te\n0.620399 0.381879 0.128421 Te\n0.620974 0.123256 0.135473 Te\n0.620145 0.628305 0.122566 Te\n0.120145 0.128305 0.377434 Te\n0.620974 0.376744 0.635473 Te\n0.120974 0.623256 0.364527 Te\n0.620931 0.872620 0.107879 Te\n0.871174 0.000017 0.000064 Te\n0.120931 0.372620 0.392121 Te\n0.369676 0.500023 0.000079 Te\n0.370805 0.761296 0.243898 Te\n0.120399 0.618121 0.871579 Te\n0.371174 0.500017 0.499936 Te\n0.871174 0.499983 0.500064 Te\n0.870805 0.238704 0.756102 Te\n0.120931 0.127380 0.892121 Te\n0.120145 0.371695 0.877434 Te\n0.370398 0.260940 0.256193 Te\n0.120974 0.876744 0.864527 Te\n0.370398 0.239060 0.756193 Te\n0.371174 0.999983 0.999936 Te\n0.120399 0.881879 0.371579 Te\n0.870805 0.261296 0.256102 Te\n0.870398 0.760940 0.243807 Te\n0.870398 0.739060 0.743807 Te\n0.620931 0.627380 0.607879 Te\n0.869676 0.499977 0.999921 Te\n0.369676 0.999977 0.500079 Te\n0.620145 0.871695 0.622566 Te\n0.620399 0.118121 0.628421 Te\n0.370805 0.738704 0.743898 Te\n0.120727 0.729137 0.217680 O\n0.932276 0.154771 0.313075 O\n0.620152 0.747587 0.081058 O\n0.363121 0.679724 0.316135 O\n0.808814 0.845472 0.686706 O\n0.805430 0.135326 0.701330 O\n0.120727 0.770863 0.717680 O\n0.305430 0.864674 0.298670 O\n0.420641 0.048507 0.087045 O\n0.363121 0.820276 0.816135 O\n0.120152 0.252413 0.918942 O\n0.920641 0.548507 0.412955 O\n0.935583 0.635817 0.798688 O\n0.310026 0.395780 0.941327 O\n0.619714 0.508275 0.160962 O\n0.308814 0.154528 0.313294 O\n0.888090 0.422689 0.073637 O\n0.119714 0.491725 0.839038 O\n0.354795 0.160594 0.830644 O\n0.121239 0.526053 0.531536 O\n0.810026 0.895780 0.558673 O\n0.810026 0.604220 0.058673 O\n0.821873 0.451321 0.587138 O\n0.620727 0.229137 0.282320 O\n0.120242 0.777373 0.919534 O\n0.351778 0.422595 0.073719 O\n0.932276 0.345229 0.813075 O\n0.620152 0.752413 0.581058 O\n0.620242 0.277373 0.580466 O\n0.321873 0.548679 0.412862 O\n0.378245 0.179034 0.184166 O\n0.308051 0.380481 0.467753 O\n0.808051 0.880481 0.032247 O\n0.435583 0.135817 0.701312 O\n0.386711 0.839808 0.169492 O\n0.808814 0.654528 0.186706 O\n0.886711 0.160192 0.830508 O\n0.432276 0.654771 0.186925 O\n0.620706 0.708966 0.769083 O\n0.308814 0.345472 0.813294 O\n0.308051 0.119519 0.967753 O\n0.886711 0.339808 0.330508 O\n0.920641 0.951493 0.912955 O\n0.929339 0.104211 0.441052 O\n0.821873 0.048679 0.087138 O\n0.619714 0.991725 0.660962 O\n0.621239 0.473947 0.468464 O\n0.429339 0.604211 0.058948 O\n0.420641 0.451493 0.587045 O\n0.378245 0.320966 0.684166 O\n0.620727 0.270863 0.782320 O\n0.119741 0.956736 0.511255 O\n0.621239 0.026053 0.968464 O\n0.854795 0.660594 0.669356 O\n0.808051 0.619519 0.532247 O\n0.619741 0.456736 0.988745 O\n0.386711 0.660192 0.669492 O\n0.119741 0.543264 0.011255 O\n0.434422 0.880479 0.032071 O\n0.805430 0.364674 0.201330 O\n0.851778 0.577405 0.926281 O\n0.878245 0.820966 0.815834 O\n0.934422 0.119521 0.967929 O\n0.119714 0.008275 0.339038 O\n0.351778 0.077405 0.573719 O\n0.934422 0.380479 0.467929 O\n0.888090 0.077311 0.573637 O\n0.429339 0.895789 0.558948 O\n0.863121 0.179724 0.183865 O\n0.310026 0.104220 0.441327 O\n0.388090 0.922689 0.426363 O\n0.435583 0.364183 0.201312 O\n0.354795 0.339406 0.330644 O\n0.120152 0.247587 0.418942 O\n0.863121 0.320276 0.683865 O\n0.619741 0.043264 0.488745 O\n0.854795 0.839406 0.169356 O\n0.620706 0.791034 0.269083 O\n0.120706 0.291034 0.230917 O\n0.620242 0.222627 0.080466 O\n0.851778 0.922595 0.426281 O\n0.120706 0.208966 0.730917 O\n0.388090 0.577311 0.926363 O\n0.929339 0.395789 0.941052 O\n0.120242 0.722627 0.419534 O\n0.321873 0.951321 0.912862 O\n0.434422 0.619521 0.532071 O\n0.121239 0.973947 0.031536 O\n0.305430 0.635326 0.798670 O\n0.878245 0.679034 0.315834 O\n0.935583 0.864183 0.298688 O\n0.432276 0.845229 0.686925 O\n",
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"volume": 2249.8677964025833,
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"formula_full": "Rb16 Te32 O92",
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{
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"energy_uncorrected": -328.90149908,
"band_gap": 1.7980999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.900000Z",
"spacegroup": 43
}
]
}