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{
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{
"id": "mp-18973",
"created_at": "2022-09-04T14:42:09.874086Z",
"structure_string": "Co4 Se8 O20\n1.0\n6.145400 0.000000 0.000000\n0.000000 6.980902 0.000000\n0.000000 0.000000 10.514198\nCo Se O\n4 8 20\ndirect\n0.750000 0.000000 0.064796 Co\n0.250000 0.500000 0.435204 Co\n0.250000 0.000000 0.935204 Co\n0.750000 0.500000 0.564796 Co\n0.464190 0.636658 0.153485 Se\n0.964190 0.863342 0.346515 Se\n0.535810 0.136658 0.346515 Se\n0.035810 0.363342 0.153485 Se\n0.964190 0.636658 0.846514 Se\n0.464190 0.863342 0.653486 Se\n0.035810 0.136658 0.653486 Se\n0.535810 0.363342 0.846514 Se\n0.750000 0.000000 0.435291 O\n0.250000 0.500000 0.064709 O\n0.250000 0.000000 0.564709 O\n0.750000 0.500000 0.935291 O\n0.052282 0.154764 0.066412 O\n0.552282 0.345236 0.433588 O\n0.947718 0.654764 0.433588 O\n0.447718 0.845236 0.066412 O\n0.947718 0.845236 0.933588 O\n0.447718 0.654764 0.566412 O\n0.052282 0.345236 0.566412 O\n0.552282 0.154764 0.933588 O\n0.670267 0.195645 0.210188 O\n0.170267 0.304355 0.289812 O\n0.329733 0.695645 0.289812 O\n0.829733 0.804355 0.210188 O\n0.329733 0.804355 0.789812 O\n0.829733 0.695645 0.710188 O\n0.670267 0.304355 0.710188 O\n0.170267 0.195645 0.789812 O\n",
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"Se",
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],
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"formula_full": "Co4 Se8 O20",
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"spacegroup": 60
},
{
"id": "mp-754420",
"created_at": "2022-09-04T14:42:09.884365Z",
"structure_string": "Li7 Fe1 O5 F1\n1.0\n5.451758 0.000000 0.000000\n-2.445082 4.961587 0.000000\n-2.629342 -1.356055 4.835151\nLi Fe O F\n7 1 5 1\ndirect\n0.593366 0.119363 0.313903 Li\n0.873574 0.755505 0.355831 Li\n0.734267 0.490991 0.685962 Li\n0.199727 0.474462 0.322994 Li\n0.164140 0.233587 0.673070 Li\n0.420787 0.927372 0.650743 Li\n0.303209 0.663472 0.964052 Li\n0.946705 0.957990 0.973498 Fe\n0.885116 0.083740 0.242328 O\n0.862920 0.217037 0.768293 O\n0.499487 0.623285 0.755754 O\n0.180486 0.806944 0.238060 O\n0.103394 0.878642 0.761099 O\n0.512522 0.425501 0.279585 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density": 2.5828032885960996,
"density_atomic": 0.10704362641428267,
"volume": 130.7877962375535,
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"formula_full": "Li7 Fe1 O5 F1",
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"formula_anonymous": "ABC5D7",
"energy": -77.65359158000001,
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"spacegroup": 1
},
{
"id": "mp-554590",
"created_at": "2022-09-04T14:42:09.796989Z",
"structure_string": "Cu6 B14 Br2 O26\n1.0\n0.000000 6.039796 6.039796\n6.039796 0.000000 6.039796\n6.039796 6.039796 0.000000\nCu B Br O\n6 14 2 26\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.742793 0.419069 0.419069 B\n0.919069 0.242793 0.919069 B\n0.919069 0.919069 0.919069 B\n0.250000 0.750000 0.750000 B\n0.750000 0.250000 0.750000 B\n0.419069 0.419069 0.742793 B\n0.250000 0.250000 0.750000 B\n0.919069 0.919069 0.242793 B\n0.750000 0.250000 0.250000 B\n0.750000 0.750000 0.250000 B\n0.419069 0.742793 0.419069 B\n0.419069 0.419069 0.419069 B\n0.242793 0.919069 0.919069 B\n0.250000 0.750000 0.250000 B\n0.750000 0.750000 0.750000 Br\n0.250000 0.250000 0.250000 Br\n0.500000 0.500000 0.500000 O\n0.796286 0.239326 0.564071 O\n0.400317 0.796287 0.564071 O\n0.000000 0.000000 0.000000 O\n0.564071 0.796287 0.239326 O\n0.796286 0.564071 0.400317 O\n0.796286 0.400317 0.239326 O\n0.400317 0.239326 0.796286 O\n0.296286 0.064071 0.739326 O\n0.296286 0.739326 0.900317 O\n0.239326 0.400317 0.564071 O\n0.064071 0.900317 0.739326 O\n0.900317 0.296287 0.739326 O\n0.400317 0.564071 0.239326 O\n0.564071 0.239326 0.400317 O\n0.739326 0.064071 0.900317 O\n0.739326 0.900317 0.296286 O\n0.239326 0.796286 0.400317 O\n0.900317 0.064071 0.296286 O\n0.064071 0.296287 0.900317 O\n0.296286 0.900317 0.064071 O\n0.564071 0.400317 0.796286 O\n0.900317 0.739326 0.064071 O\n0.064071 0.739326 0.296286 O\n0.739326 0.296286 0.064071 O\n0.239326 0.564071 0.796286 O\n",
"nsites": 48,
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"elements": [
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"Br",
"O"
],
"chemical_system": "B-Br-Cu-O",
"density": 4.176933732263975,
"density_atomic": 0.10892922938942494,
"volume": 440.65307602974684,
"volume_molar": 5.528489271204411,
"formula_full": "Cu6 B14 Br2 O26",
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"energy": -359.31988351,
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"updated_at": "2021-11-28T01:35:44.361000Z",
"spacegroup": 219
},
{
"id": "mp-554104",
"created_at": "2022-09-04T14:42:18.720132Z",
"structure_string": "Ca18 Fe2 P14 O56\n1.0\n12.850610 -5.222801 0.000000\n12.850610 5.222801 0.000000\n10.727936 0.000000 8.793588\nCa Fe P O\n18 2 14 56\ndirect\n0.918418 0.933269 0.343763 Ca\n0.544062 0.525485 0.947229 Ca\n0.091067 0.065526 0.642538 Ca\n0.843763 0.433269 0.418418 Ca\n0.142538 0.565526 0.591067 Ca\n0.565526 0.591067 0.142538 Ca\n0.025485 0.044062 0.447229 Ca\n0.044062 0.447229 0.025485 Ca\n0.947229 0.544062 0.525485 Ca\n0.418418 0.843763 0.433269 Ca\n0.933269 0.343763 0.918418 Ca\n0.642538 0.091067 0.065526 Ca\n0.447229 0.025485 0.044062 Ca\n0.065526 0.642538 0.091067 Ca\n0.343763 0.918418 0.933269 Ca\n0.591067 0.142538 0.565526 Ca\n0.525485 0.947229 0.544062 Ca\n0.433269 0.418418 0.843763 Ca\n0.997636 0.997636 0.997636 Fe\n0.497636 0.497636 0.497636 Fe\n0.310148 0.777981 0.812318 P\n0.677185 0.221341 0.186910 P\n0.812318 0.310148 0.777981 P\n0.777981 0.812318 0.310148 P\n0.277981 0.810148 0.312318 P\n0.221341 0.186910 0.677185 P\n0.228391 0.228391 0.228391 P\n0.312318 0.277981 0.810148 P\n0.721341 0.177185 0.686910 P\n0.186910 0.677185 0.221341 P\n0.686910 0.721341 0.177185 P\n0.728391 0.728391 0.728391 P\n0.810148 0.312318 0.277981 P\n0.177185 0.686910 0.721341 P\n0.594961 0.234369 0.140572 O\n0.833722 0.643775 0.362349 O\n0.143775 0.333722 0.862349 O\n0.631210 0.384131 0.366852 O\n0.384003 0.813072 0.823487 O\n0.622864 0.357469 0.615477 O\n0.234369 0.140572 0.594961 O\n0.686914 0.686914 0.686914 O\n0.734369 0.094961 0.640572 O\n0.109467 0.662869 0.382896 O\n0.333722 0.862349 0.143775 O\n0.640572 0.734369 0.094961 O\n0.906205 0.349284 0.605547 O\n0.859711 0.642116 0.128145 O\n0.406205 0.105547 0.849284 O\n0.115477 0.857469 0.122864 O\n0.866852 0.884131 0.131210 O\n0.849284 0.406205 0.105547 O\n0.884003 0.323487 0.313072 O\n0.162869 0.609467 0.882896 O\n0.609467 0.882896 0.162869 O\n0.382896 0.109467 0.662869 O\n0.813072 0.823487 0.384003 O\n0.362349 0.833722 0.643775 O\n0.884131 0.131210 0.866852 O\n0.862349 0.143775 0.333722 O\n0.857469 0.122864 0.115477 O\n0.823487 0.384003 0.813072 O\n0.349284 0.605547 0.906205 O\n0.131210 0.866852 0.884131 O\n0.140572 0.594961 0.234369 O\n0.662869 0.382896 0.109467 O\n0.605547 0.906205 0.349284 O\n0.642116 0.128145 0.859711 O\n0.388044 0.230609 0.105016 O\n0.105016 0.388044 0.230609 O\n0.230609 0.105016 0.388044 O\n0.142116 0.359711 0.628145 O\n0.615477 0.622864 0.357469 O\n0.882896 0.162869 0.609467 O\n0.384131 0.366852 0.631210 O\n0.122864 0.115477 0.857469 O\n0.628145 0.142116 0.359711 O\n0.359711 0.628145 0.142116 O\n0.186914 0.186914 0.186914 O\n0.094961 0.640572 0.734369 O\n0.128145 0.859711 0.642116 O\n0.323487 0.313072 0.884003 O\n0.888044 0.605016 0.730609 O\n0.105547 0.849284 0.406205 O\n0.605016 0.730609 0.888044 O\n0.313072 0.884003 0.323487 O\n0.366852 0.631210 0.384131 O\n0.730609 0.888044 0.605016 O\n0.643775 0.362349 0.833722 O\n0.357469 0.615477 0.622864 O\n",
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"elements": [
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],
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"density": 3.0424304138358957,
"density_atomic": 0.07624637094301186,
"volume": 1180.3840482751355,
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"formula_full": "Ca18 Fe2 P14 O56",
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"energy": -690.96282161,
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"updated_at": "2021-11-28T01:35:43.158000Z",
"spacegroup": 161
},
{
"id": "mp-766465",
"created_at": "2022-09-04T14:42:15.606200Z",
"structure_string": "Sr8 Mn4 C4 O12 F20\n1.0\n9.064117 0.000000 0.000000\n0.000000 5.585562 0.000000\n0.000000 4.069072 13.357540\nSr Mn C O F\n8 4 4 12 20\ndirect\n0.891598 0.693831 0.098014 Sr\n0.354864 0.691640 0.085904 Sr\n0.854864 0.308360 0.414096 Sr\n0.391598 0.306169 0.401986 Sr\n0.608402 0.693831 0.598014 Sr\n0.145136 0.691640 0.585904 Sr\n0.645136 0.308360 0.914096 Sr\n0.108402 0.306169 0.901986 Sr\n0.873493 0.191083 0.672057 Mn\n0.373493 0.808917 0.827943 Mn\n0.626507 0.191083 0.172057 Mn\n0.126507 0.808917 0.327943 Mn\n0.376872 0.180969 0.636428 C\n0.876872 0.819031 0.863572 C\n0.123128 0.180969 0.136428 C\n0.623128 0.819031 0.363572 C\n0.380600 0.413768 0.583662 O\n0.372417 0.136436 0.733654 O\n0.877455 0.994912 0.905981 O\n0.119400 0.413768 0.083662 O\n0.377455 0.005088 0.594019 O\n0.872417 0.863564 0.766346 O\n0.127583 0.136436 0.233654 O\n0.622545 0.994912 0.405981 O\n0.880600 0.586232 0.916338 O\n0.122545 0.005088 0.094019 O\n0.627583 0.863564 0.266346 O\n0.619400 0.586232 0.416338 O\n0.951537 0.655383 0.271944 F\n0.277452 0.678814 0.263155 F\n0.127907 0.481653 0.431931 F\n0.627907 0.518347 0.068069 F\n0.510139 0.926336 0.910687 F\n0.711147 0.110274 0.576294 F\n0.777452 0.321186 0.236845 F\n0.451537 0.344617 0.228056 F\n0.211147 0.889726 0.923706 F\n0.010139 0.073664 0.589313 F\n0.989861 0.926336 0.410687 F\n0.788853 0.110274 0.076294 F\n0.548463 0.655383 0.771944 F\n0.222548 0.678814 0.763155 F\n0.288853 0.889726 0.423706 F\n0.489861 0.073664 0.089313 F\n0.372093 0.481653 0.931931 F\n0.872093 0.518347 0.568069 F\n0.722548 0.321186 0.736845 F\n0.048463 0.344617 0.728056 F\n",
"nsites": 48,
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"C",
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],
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"density_atomic": 0.07097777390805612,
"volume": 676.2680393749557,
"volume_molar": 8.484544426260847,
"formula_full": "Sr8 Mn4 C4 O12 F20",
"formula_reduced": "Sr2MnCO3F5",
"formula_anonymous": "ABC2D3E5",
"energy": -335.25294755,
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"spacegroup": 14
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{
"id": "mp-774322",
"created_at": "2022-09-04T14:42:09.804259Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.797851 0.000000 0.000000\n0.101805 5.826854 0.000000\n0.143672 0.042240 15.764576\nMn O F\n12 7 17\ndirect\n0.974703 0.864795 0.413060 Mn\n0.008903 0.161445 0.245515 Mn\n0.999297 0.834275 0.073612 Mn\n0.990363 0.846695 0.753847 Mn\n0.965722 0.156803 0.580617 Mn\n0.976440 0.147450 0.913985 Mn\n0.496908 0.637759 0.585650 Mn\n0.507615 0.667751 0.926729 Mn\n0.509413 0.678396 0.253918 Mn\n0.460570 0.361998 0.091122 Mn\n0.516138 0.329069 0.417104 Mn\n0.526250 0.324196 0.750034 Mn\n0.795253 0.914023 0.303863 O\n0.795288 0.878858 0.969783 O\n0.773278 0.105791 0.473934 O\n0.785204 0.111516 0.805632 O\n0.712403 0.366533 0.639612 O\n0.278571 0.620489 0.030912 O\n0.272761 0.384947 0.197914 O\n0.759251 0.867819 0.643831 F\n0.763101 0.115710 0.133496 F\n0.741770 0.618564 0.143501 F\n0.757344 0.400955 0.306376 F\n0.733120 0.607635 0.472242 F\n0.733268 0.607393 0.815525 F\n0.715455 0.376522 0.985370 F\n0.265819 0.631452 0.366328 F\n0.256154 0.386285 0.524673 F\n0.279216 0.371699 0.860798 F\n0.266054 0.605557 0.702985 F\n0.227979 0.895404 0.181897 F\n0.209805 0.881787 0.526032 F\n0.252141 0.118572 0.353108 F\n0.224067 0.127011 0.018355 F\n0.254319 0.882070 0.855159 F\n0.216055 0.112775 0.683479 F\n",
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"formula_full": "Mn12 O7 F17",
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{
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"structure_string": "Mg1 Bi1 Rh2\n1.0\n-5.105540 5.523111 8.119825\n5.105540 -5.523111 8.119825\n5.105540 5.523111 -8.119825\nMg Bi Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Bi\n0.000000 0.258257 0.258257 Rh\n0.000000 0.741743 0.741743 Rh\n",
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{
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