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{
"id": "mp-1214741",
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"structure_string": "Ba3 Fe1 Ge5 O14\n1.0\n0.000000 0.000000 -5.405675\n-4.303862 -7.454507 0.000000\n-4.303862 7.454507 0.000000\nBa Fe Ge O\n3 1 5 14\ndirect\n0.180768 0.666639 0.918336 Ba\n0.180768 0.251697 0.333361 Ba\n0.180768 0.081664 0.748303 Ba\n0.180150 0.666667 0.333333 Fe\n0.676499 0.000000 0.000000 Ge\n0.685542 0.333333 0.666667 Ge\n0.680872 0.914013 0.333509 Ge\n0.680872 0.419497 0.085987 Ge\n0.680872 0.666491 0.580503 Ge\n0.832574 0.505748 0.638098 O\n0.832574 0.132349 0.494252 O\n0.832574 0.361902 0.867651 O\n0.431129 0.895203 0.449259 O\n0.431129 0.554056 0.104797 O\n0.431129 0.550741 0.445944 O\n0.367586 0.333333 0.666667 O\n0.929740 0.778521 0.216930 O\n0.929740 0.438409 0.221479 O\n0.929740 0.783070 0.561591 O\n0.994747 0.000000 0.000000 O\n0.529276 0.972229 0.172991 O\n0.529276 0.200762 0.027771 O\n0.529276 0.827009 0.799238 O\n",
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{
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"formula_full": "Li2 Mn1 Cr1 O4",
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"spacegroup": 119
},
{
"id": "mp-1207521",
"created_at": "2022-09-04T14:47:11.382624Z",
"structure_string": "Yb4 V4 O8\n1.0\n6.452822 0.000000 0.000000\n0.000000 6.452822 0.000000\n-3.226410 -3.226411 4.557901\nYb V O\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Yb\n0.625000 0.375000 0.250000 Yb\n0.625000 0.375000 0.750000 Yb\n0.125000 0.375000 0.750000 Yb\n0.125000 0.375000 0.250000 V\n0.125000 0.875000 0.250000 V\n0.125000 0.875000 0.750000 V\n0.625000 0.875000 0.750000 V\n0.359569 0.120721 0.240156 O\n0.880587 0.119436 0.240156 O\n0.369436 0.109569 0.740156 O\n0.890431 0.629279 0.259844 O\n0.370721 0.630587 0.740156 O\n0.369413 0.630564 0.259844 O\n0.880564 0.640431 0.759844 O\n0.879279 0.119413 0.759844 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "Yb4 V4 O8",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:55.929000Z",
"spacegroup": 227
},
{
"id": "mp-1218849",
"created_at": "2022-09-04T14:47:20.249502Z",
"structure_string": "Sr2 Gd1 Cu2 Ir1 O8\n1.0\n2.737804 -2.744487 0.000000\n2.737804 2.744487 0.000000\n0.000000 0.000000 11.865027\nSr Gd Cu Ir O\n2 1 2 1 8\ndirect\n0.506718 0.506718 0.694740 Sr\n0.506718 0.506718 0.305260 Sr\n0.500688 0.500688 0.000000 Gd\n0.001206 0.001206 0.859029 Cu\n0.001206 0.001206 0.140971 Cu\n0.989517 0.989517 0.500000 Ir\n0.001610 0.501107 0.874335 O\n0.501107 0.001610 0.874335 O\n0.001610 0.501107 0.125665 O\n0.501107 0.001610 0.125665 O\n0.996039 0.996039 0.671103 O\n0.996039 0.996039 0.328897 O\n0.953492 0.485315 0.500000 O\n0.485315 0.953492 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cu-Gd-Ir-O-Sr",
"density": 7.262177171655302,
"density_atomic": 0.07851737603797586,
"volume": 178.3044812046283,
"volume_molar": 7.669819171093186,
"formula_full": "Sr2 Gd1 Cu2 Ir1 O8",
"formula_reduced": "Sr2GdCu2IrO8",
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"energy": -106.16889132,
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"updated_at": "2021-11-28T01:38:07.261000Z",
"spacegroup": 38
},
{
"id": "mp-726702",
"created_at": "2022-09-04T14:47:19.879477Z",
"structure_string": "Ca2 Cl2 O2\n1.0\n1.996833 -3.458616 0.000000\n1.996833 3.458616 0.000000\n0.000000 0.000000 9.320634\nCa Cl O\n2 2 2\ndirect\n0.333333 0.666667 0.810918 Ca\n0.666667 0.333333 0.310918 Ca\n0.333333 0.666667 0.504583 Cl\n0.666667 0.333333 0.004583 Cl\n0.000000 0.000000 0.267499 O\n0.000000 0.000000 0.767499 O\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ca-Cl-O",
"density": 2.3611572509566403,
"density_atomic": 0.04660491375543883,
"volume": 128.74178957792398,
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"formula_full": "Ca2 Cl2 O2",
"formula_reduced": "CaClO",
"formula_anonymous": "ABC",
"energy": -31.42132372,
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"updated_at": "2021-11-28T01:38:04.614000Z",
"spacegroup": 186
},
{
"id": "mp-1175628",
"created_at": "2022-09-04T14:47:19.879089Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.906875 0.000000 0.000000\n-0.137311 10.146863 0.000000\n-0.117806 -3.319763 9.672553\nLi Mn Co O\n9 2 5 16\ndirect\n0.998824 0.003034 0.251451 Li\n0.493885 0.258212 0.755280 Li\n0.996538 0.506843 0.242037 Li\n0.502394 0.249389 0.249846 Li\n0.003462 0.493157 0.757963 Li\n0.506115 0.741788 0.244720 Li\n0.497606 0.750611 0.750154 Li\n0.001176 0.996966 0.748549 Li\n0.500000 0.500000 0.000000 Li\n0.999909 0.746103 0.002372 Mn\n0.000091 0.253897 0.997628 Mn\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.997144 0.249906 0.500017 Co\n0.002856 0.750094 0.499983 Co\n0.500000 0.000000 0.000000 Co\n0.504817 0.871871 0.106132 O\n0.978825 0.118649 0.614207 O\n0.505495 0.357122 0.111352 O\n0.007440 0.114861 0.105638 O\n0.486478 0.370582 0.616108 O\n0.000476 0.640800 0.116663 O\n0.986223 0.620590 0.615693 O\n0.490796 0.869755 0.617936 O\n0.509204 0.130245 0.382064 O\n0.999524 0.359200 0.883337 O\n0.513522 0.629418 0.383892 O\n0.013777 0.379410 0.384307 O\n0.494505 0.642878 0.888648 O\n0.021175 0.881351 0.385793 O\n0.992560 0.885139 0.894362 O\n0.495183 0.128129 0.893868 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.208128597874719,
"density_atomic": 0.11216328148974085,
"volume": 285.29835767088287,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.4421071,
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"spacegroup": 2
},
{
"id": "mp-756847",
"created_at": "2022-09-04T14:47:19.887810Z",
"structure_string": "Li12 V2 Fe2 P4 C4 O28\n1.0\n0.486157 4.993452 -0.000406\n-8.537231 -0.154483 6.540869\n8.538080 0.153288 6.541917\nLi V Fe P C O\n12 2 2 4 4 28\ndirect\n0.796176 0.072362 0.177698 Li\n0.796197 0.572320 0.677647 Li\n0.204404 0.926672 0.823380 Li\n0.203656 0.426794 0.323251 Li\n0.266768 0.873725 0.150941 Li\n0.267363 0.373469 0.650942 Li\n0.267404 0.099143 0.376559 Li\n0.266943 0.599190 0.876275 Li\n0.731725 0.896897 0.620550 Li\n0.729908 0.396505 0.120630 Li\n0.731907 0.129442 0.853088 Li\n0.730110 0.629382 0.353498 Li\n0.790654 0.711865 0.038092 V\n0.791515 0.212050 0.537958 V\n0.210603 0.789801 0.459889 Fe\n0.210797 0.290001 0.960104 Fe\n0.731977 0.919815 0.330334 P\n0.732013 0.419641 0.830186 P\n0.269682 0.080271 0.669657 P\n0.268376 0.580274 0.169675 P\n0.670010 0.356971 0.393052 C\n0.670471 0.856973 0.893028 C\n0.328424 0.643085 0.606685 C\n0.328385 0.143359 0.106962 C\n0.918281 0.342313 0.407730 O\n0.918577 0.842152 0.907908 O\n0.396420 0.072193 0.177896 O\n0.396445 0.572112 0.677827 O\n0.486315 0.296026 0.453919 O\n0.486276 0.796098 0.953731 O\n0.168822 0.162021 0.588022 O\n0.168103 0.662127 0.087976 O\n0.417723 0.909569 0.340789 O\n0.417748 0.409209 0.840440 O\n0.582835 0.090749 0.659175 O\n0.581526 0.590597 0.159324 O\n0.830051 0.837666 0.412537 O\n0.830073 0.337372 0.912276 O\n0.512140 0.703871 0.545365 O\n0.512095 0.204809 0.046298 O\n0.606188 0.928300 0.821822 O\n0.605091 0.428221 0.321875 O\n0.079911 0.656778 0.593408 O\n0.079870 0.156538 0.093163 O\n0.840182 0.880160 0.186342 O\n0.840794 0.380311 0.686260 O\n0.840875 0.063753 0.369713 O\n0.840361 0.563646 0.869830 O\n0.162854 0.121388 0.814642 O\n0.161243 0.621390 0.314615 O\n0.162694 0.935289 0.628516 O\n0.161040 0.435344 0.128513 O\n",
"nsites": 52,
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],
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"volume": 556.7714489195937,
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"formula_full": "Li12 V2 Fe2 P4 C4 O28",
"formula_reduced": "Li6VFeP2(CO7)2",
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"energy": -379.23432868,
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{
"id": "mp-1192356",
"created_at": "2022-09-04T14:47:11.399199Z",
"structure_string": "La6 Be2 Cr2 S14\n1.0\n5.084780 -8.807098 0.000000\n5.084780 8.807098 0.000000\n0.000000 0.000000 5.975456\nLa Be Cr S\n6 2 2 14\ndirect\n0.863317 0.252603 0.252267 La\n0.747397 0.610714 0.252267 La\n0.389286 0.136683 0.252267 La\n0.136683 0.747397 0.752267 La\n0.252603 0.389286 0.752267 La\n0.610714 0.863317 0.752267 La\n0.666667 0.333333 0.838839 Be\n0.333333 0.666667 0.338839 Be\n0.000000 0.000000 0.482597 Cr\n0.000000 0.000000 0.982597 Cr\n0.925374 0.141165 0.732647 S\n0.858835 0.784209 0.732647 S\n0.215791 0.074626 0.732647 S\n0.074626 0.858835 0.232647 S\n0.141165 0.215791 0.232647 S\n0.784209 0.925374 0.232647 S\n0.593950 0.112677 0.968177 S\n0.887323 0.481274 0.968177 S\n0.518726 0.406050 0.968177 S\n0.406050 0.887323 0.468177 S\n0.112677 0.518726 0.468177 S\n0.481274 0.593950 0.468177 S\n0.666667 0.333333 0.487409 S\n0.333333 0.666667 0.987409 S\n",
"nsites": 24,
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"elements": [
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"Cr",
"S"
],
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"density": 4.357338639117885,
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"volume": 535.1876027589188,
"volume_molar": 13.429062820088223,
"formula_full": "La6 Be2 Cr2 S14",
"formula_reduced": "La3BeCrS7",
"formula_anonymous": "ABC3D7",
"energy": -161.46762706,
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"spacegroup": 173
},
{
"id": "mp-1302599",
"created_at": "2022-09-04T14:47:11.401372Z",
"structure_string": "Li20 Mn4 O12 F4\n1.0\n3.708729 0.000008 -2.975067\n-7.374361 -0.000011 -5.894977\n0.000018 9.599785 -0.000004\nLi Mn O F\n20 4 12 4\ndirect\n0.973718 0.483358 0.000003 Li\n0.489772 0.980133 0.499997 Li\n0.510226 0.769853 0.000001 Li\n0.026231 0.266651 0.499999 Li\n0.004507 0.755527 0.787006 Li\n0.488663 0.252468 0.280591 Li\n0.511318 0.497546 0.780599 Li\n0.995517 0.994450 0.287015 Li\n0.511319 0.497543 0.219403 Li\n0.995514 0.994453 0.712989 Li\n0.004503 0.755528 0.212987 Li\n0.488662 0.252466 0.719412 Li\n0.996798 0.495892 0.714340 Li\n0.481120 0.991980 0.211646 Li\n0.996799 0.495890 0.285660 Li\n0.481107 0.991976 0.788351 Li\n0.003174 0.254100 0.785654 Li\n0.518895 0.758013 0.288358 Li\n0.003178 0.254101 0.214348 Li\n0.518907 0.758018 0.711641 Li\n0.016172 0.750440 0.499994 Mn\n0.983816 0.999535 0.000000 Mn\n0.534193 0.237266 0.999991 Mn\n0.465911 0.512717 0.500018 Mn\n0.771053 0.633760 0.645690 O\n0.228959 0.116227 0.145691 O\n0.771044 0.633760 0.354305 O\n0.228953 0.116228 0.854311 O\n0.752237 0.375790 0.151767 O\n0.246358 0.868762 0.643962 O\n0.752238 0.375794 0.848231 O\n0.246364 0.868764 0.356025 O\n0.247736 0.374230 0.651780 O\n0.753678 0.881204 0.143974 O\n0.247741 0.374233 0.348227 O\n0.753683 0.881207 0.856033 O\n0.262546 0.626939 0.855179 F\n0.737421 0.123132 0.355207 F\n0.262547 0.626935 0.144819 F\n0.737421 0.123133 0.644796 F\n",
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"volume": 420.4906485787258,
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"formula_full": "Li20 Mn4 O12 F4",
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"spacegroup": 11
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{
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{
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{
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"formula_full": "U2 N2 Cl2",
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"updated_at": "2021-11-28T01:38:01.254000Z",
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]
}