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{
"id": "mp-680235",
"created_at": "2022-09-04T14:43:59.125538Z",
"structure_string": "Cs4 Sb4 Te24 O24 F120\n1.0\n14.635612 0.000000 0.000000\n0.000000 14.635612 0.000000\n0.000000 0.000000 14.923937\nCs Sb Te O F\n4 4 24 24 120\ndirect\n0.750000 0.250000 0.228459 Cs\n0.750000 0.250000 0.728459 Cs\n0.250000 0.750000 0.271541 Cs\n0.250000 0.750000 0.771541 Cs\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.953366 0.551845 0.236291 Te\n0.046634 0.448155 0.763709 Te\n0.460268 0.746753 0.529172 Te\n0.246753 0.539732 0.029172 Te\n0.753247 0.460268 0.970828 Te\n0.459676 0.240618 0.054186 Te\n0.259382 0.459676 0.445814 Te\n0.759382 0.959676 0.554186 Te\n0.539732 0.253247 0.470828 Te\n0.051845 0.046634 0.736291 Te\n0.040324 0.259382 0.054186 Te\n0.240618 0.040324 0.445814 Te\n0.551845 0.546634 0.263709 Te\n0.959676 0.740618 0.945814 Te\n0.448155 0.453366 0.736291 Te\n0.740618 0.540324 0.554186 Te\n0.453366 0.051845 0.763709 Te\n0.253247 0.960268 0.029172 Te\n0.546634 0.948155 0.236291 Te\n0.039732 0.753247 0.529172 Te\n0.960268 0.246753 0.470828 Te\n0.540324 0.759382 0.945814 Te\n0.948155 0.953366 0.263709 Te\n0.746753 0.039732 0.970828 Te\n0.552823 0.380342 0.462077 O\n0.446153 0.444923 0.609827 O\n0.530403 0.887158 0.932205 O\n0.947177 0.119658 0.462077 O\n0.112842 0.030403 0.432205 O\n0.053847 0.055077 0.609827 O\n0.887158 0.969597 0.567795 O\n0.055077 0.446153 0.890173 O\n0.553847 0.555077 0.390173 O\n0.380342 0.947177 0.037923 O\n0.944923 0.553847 0.109827 O\n0.969597 0.612842 0.932205 O\n0.880342 0.447177 0.962077 O\n0.387158 0.469597 0.432205 O\n0.444923 0.053847 0.890173 O\n0.030403 0.387158 0.067795 O\n0.052823 0.880342 0.537923 O\n0.555077 0.946153 0.109827 O\n0.619658 0.052823 0.962077 O\n0.469597 0.112842 0.067795 O\n0.119658 0.552823 0.037923 O\n0.612842 0.530403 0.567795 O\n0.447177 0.619658 0.537923 O\n0.946153 0.944923 0.390173 O\n0.750035 0.934901 0.042310 F\n0.452541 0.057448 0.638593 F\n0.148033 0.370384 0.763152 F\n0.235387 0.144805 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F\n0.253796 0.467957 0.133054 F\n0.525445 0.555413 0.744316 F\n0.555413 0.974555 0.755684 F\n0.370384 0.351967 0.736848 F\n0.057448 0.047459 0.861407 F\n0.388430 0.750191 0.423598 F\n0.870384 0.851967 0.263152 F\n0.144805 0.264613 0.981849 F\n0.612277 0.758715 0.842245 F\n0.967034 0.346434 0.763725 F\n0.566055 0.255237 0.125199 F\n0.942552 0.952541 0.138593 F\n0.735387 0.644805 0.481849 F\n0.047459 0.442552 0.638593 F\n0.250191 0.611570 0.923598 F\n0.034364 0.747698 0.048304 F\n0.245975 0.852693 0.098815 F\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Cs",
"Sb",
"Te",
"O",
"F"
],
"chemical_system": "Cs-F-O-Sb-Te",
"density": 3.5036166701961844,
"density_atomic": 0.055056358820016894,
"volume": 3196.724298011722,
"volume_molar": 10.93813846223794,
"formula_full": "Cs4 Sb4 Te24 O24 F120",
"formula_reduced": "CsSbTe6(OF5)6",
"formula_anonymous": "ABC6D6E30",
"energy": -846.39798609,
"energy_per_atom": -4.809079466420455,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -774.4699860900001,
"band_gap": 2.9182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.707000Z",
"spacegroup": 86
},
{
"id": "mp-649747",
"created_at": "2022-09-04T14:47:25.482293Z",
"structure_string": "K44 Sb22 F110\n1.0\n6.605888 0.000000 0.000000\n0.000000 17.528174 0.000000\n0.000000 5.637431 28.540018\nK Sb F\n44 22 110\ndirect\n0.761112 0.648589 0.626011 K\n0.754840 0.587911 0.477340 K\n0.754463 0.744973 0.932853 K\n0.255916 0.499893 0.249820 K\n0.258328 0.451389 0.106588 K\n0.742962 0.225308 0.569103 K\n0.752799 0.738179 0.355578 K\n0.208746 0.951201 0.866367 K\n0.736865 0.676292 0.206808 K\n0.770641 0.952743 0.388222 K\n0.240725 0.590030 0.977727 K\n0.767261 0.842783 0.083054 K\n0.254296 0.533369 0.828155 K\n0.708746 0.048799 0.133633 K\n0.754296 0.466631 0.171845 K\n0.242962 0.774692 0.430897 K\n0.247262 0.813839 0.993160 K\n0.246277 0.712917 0.290591 K\n0.254463 0.255027 0.067147 K\n0.770394 0.010411 0.535195 K\n0.768374 0.313945 0.296880 K\n0.238354 0.137240 0.340937 K\n0.741051 0.100185 0.264615 K\n0.746277 0.287083 0.709409 K\n0.268374 0.686055 0.703120 K\n0.246950 0.073254 0.177646 K\n0.236865 0.323708 0.793192 K\n0.267261 0.157217 0.916946 K\n0.261112 0.351411 0.373989 K\n0.758328 0.548611 0.893412 K\n0.270394 0.989589 0.464805 K\n0.254840 0.412089 0.522660 K\n0.270641 0.047257 0.611778 K\n0.740725 0.409970 0.022273 K\n0.252799 0.261821 0.644422 K\n0.746950 0.926746 0.822354 K\n0.738354 0.862760 0.659063 K\n0.782970 0.154395 0.828829 K\n0.764791 0.371790 0.444867 K\n0.264791 0.628210 0.555133 K\n0.755916 0.500107 0.750180 K\n0.282970 0.845605 0.171171 K\n0.747262 0.186161 0.006840 K\n0.241051 0.899815 0.735385 K\n0.242170 0.833924 0.587429 Sb\n0.259050 0.030875 0.042320 Sb\n0.766025 0.072844 0.682646 Sb\n0.252134 0.473070 0.678368 Sb\n0.755359 0.439467 0.592977 Sb\n0.267366 0.112598 0.762579 Sb\n0.241628 0.198185 0.497195 Sb\n0.741628 0.801815 0.502805 Sb\n0.266025 0.927156 0.317354 Sb\n0.770009 0.264330 0.145613 Sb\n0.767366 0.887402 0.237421 Sb\n0.752134 0.526930 0.321632 Sb\n0.739684 0.619000 0.048458 Sb\n0.742170 0.166076 0.412571 Sb\n0.759050 0.969125 0.957680 Sb\n0.239684 0.381000 0.951542 Sb\n0.741467 0.342781 0.866810 Sb\n0.270009 0.735670 0.854387 Sb\n0.263269 0.288108 0.226278 Sb\n0.763269 0.711892 0.773722 Sb\n0.241467 0.657219 0.133190 Sb\n0.255359 0.560533 0.407023 Sb\n0.053770 0.650120 0.883868 F\n0.721542 0.879718 0.170878 F\n0.495864 0.551959 0.674676 F\n0.457538 0.656106 0.397530 F\n0.529765 0.877653 0.464460 F\n0.257928 0.579847 0.471942 F\n0.044919 0.926851 0.588519 F\n0.991630 0.514968 0.563688 F\n0.972474 0.984096 0.679386 F\n0.471818 0.299694 0.980202 F\n0.514817 0.235915 0.376032 F\n0.516116 0.417140 0.832891 F\n0.459647 0.289443 0.482032 F\n0.039744 0.201634 0.755059 F\n0.489871 0.850734 0.351704 F\n0.552915 0.526950 0.560526 F\n0.949892 0.526522 0.064478 F\n0.491630 0.485032 0.436312 F\n0.556053 0.615800 0.787658 F\n0.785655 0.328089 0.801243 F\n0.478688 0.742982 0.124917 F\n0.377747 0.112562 0.075061 F\n0.975990 0.172456 0.146289 F\n0.113444 0.127071 0.001253 F\n0.305262 0.847865 0.651886 F\n0.756673 0.510989 0.255940 F\n0.475780 0.200897 0.765854 F\n0.516565 0.075314 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"nsites": 176,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.2605886792786207,
"density_atomic": 0.05325869776276973,
"volume": 3304.62454759891,
"volume_molar": 11.307337604881793,
"formula_full": "K44 Sb22 F110",
"formula_reduced": "K2SbF5",
"formula_anonymous": "AB2C5",
"energy": -863.2759229300002,
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"energy_uncorrected": -812.4559229300002,
"band_gap": 3.98,
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"total_magnetization": 0.0021935,
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"updated_at": "2021-11-28T01:38:06.574000Z",
"spacegroup": 4
},
{
"id": "mp-1197792",
"created_at": "2022-09-04T14:47:25.354917Z",
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{
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{
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H\n0.516545 0.112440 0.778518 H\n0.016545 0.387560 0.221482 H\n0.418639 0.328845 0.211653 H\n0.918639 0.171155 0.788347 H\n0.581361 0.828845 0.288347 H\n0.081361 0.671155 0.711653 H\n0.581361 0.671155 0.788347 H\n0.081361 0.828845 0.211653 H\n0.418639 0.171155 0.711653 H\n0.918639 0.328845 0.288347 H\n0.429780 0.356035 0.268292 C\n0.929780 0.143965 0.731708 C\n0.570220 0.856035 0.231708 C\n0.070220 0.643965 0.768292 C\n0.570220 0.643965 0.731708 C\n0.070220 0.856035 0.268292 C\n0.429780 0.143965 0.768292 C\n0.929780 0.356035 0.231708 C\n0.101871 0.566857 0.425774 C\n0.601871 0.933143 0.574226 C\n0.898129 0.066857 0.074226 C\n0.398129 0.433143 0.925774 C\n0.898129 0.433143 0.574226 C\n0.398129 0.066857 0.425774 C\n0.101871 0.933143 0.925774 C\n0.601871 0.566857 0.074226 C\n0.209658 0.652325 0.560189 C\n0.709658 0.847675 0.439811 C\n0.790342 0.152325 0.939811 C\n0.290342 0.347675 0.060189 C\n0.790342 0.347675 0.439811 C\n0.290342 0.152325 0.560189 C\n0.209658 0.847675 0.060189 C\n0.709658 0.652325 0.939811 C\n0.382852 0.590527 0.219116 C\n0.882852 0.909473 0.780884 C\n0.617148 0.090527 0.280884 C\n0.117148 0.409473 0.719116 C\n0.617148 0.409473 0.780884 C\n0.117148 0.090527 0.219116 C\n0.382852 0.909473 0.719116 C\n0.882852 0.590527 0.280884 C\n0.218258 0.516831 0.496975 Se\n0.718258 0.983169 0.503025 Se\n0.781742 0.016831 0.003025 Se\n0.281742 0.483169 0.996975 Se\n0.781742 0.483169 0.503025 Se\n0.281742 0.016831 0.496975 Se\n0.218258 0.983169 0.996975 Se\n0.718258 0.516831 0.003025 Se\n0.319769 0.478801 0.288346 Se\n0.819769 0.021199 0.711654 Se\n0.680231 0.978801 0.211654 Se\n0.180231 0.521199 0.788346 Se\n0.680231 0.521199 0.711654 Se\n0.180231 0.978801 0.288346 Se\n0.319769 0.021199 0.788346 Se\n0.819769 0.478801 0.211654 Se\n0.343588 0.763491 0.386185 Cl\n0.843588 0.736509 0.613815 Cl\n0.656412 0.263491 0.113815 Cl\n0.156412 0.236509 0.886185 Cl\n0.656412 0.236509 0.613815 Cl\n0.156412 0.263491 0.386185 Cl\n0.343588 0.736509 0.886185 Cl\n0.843588 0.763491 0.113815 Cl\n0.607672 0.590016 0.352993 Cl\n0.107672 0.909984 0.647007 Cl\n0.392328 0.090016 0.147007 Cl\n0.892328 0.409984 0.852993 Cl\n0.392328 0.409984 0.647007 Cl\n0.892328 0.090016 0.352993 Cl\n0.607672 0.909984 0.852993 Cl\n0.107672 0.590016 0.147007 Cl\n0.487669 0.363751 0.459792 Cl\n0.987669 0.136249 0.540208 Cl\n0.512331 0.863751 0.040208 Cl\n0.012331 0.636249 0.959792 Cl\n0.512331 0.636249 0.540208 Cl\n0.012331 0.863751 0.459792 Cl\n0.487669 0.136249 0.959792 Cl\n0.987669 0.363751 0.040208 Cl\n",
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"elements": [
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"updated_at": "2021-11-28T01:36:26.517000Z",
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},
{
"id": "mp-531184",
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"elements": [
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],
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"energy": -1095.12183404,
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"updated_at": "2021-11-28T01:34:58.545000Z",
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},
{
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:36:00.798000Z",
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},
{
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"updated_at": "2021-11-28T01:36:05.373000Z",
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}
]
}