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{
"id": "mp-1238823",
"created_at": "2022-09-04T14:45:37.112565Z",
"structure_string": "Cs4 Cr8 S16\n1.0\n5.981879 0.000000 0.000000\n0.000000 6.996088 0.000000\n0.000000 0.000000 16.714407\nCs Cr S\n4 8 16\ndirect\n0.344319 0.000000 0.000000 Cs\n0.655681 0.500000 0.500000 Cs\n0.040343 0.000000 0.500000 Cs\n0.959657 0.500000 0.000000 Cs\n0.994199 0.000000 0.248963 Cr\n0.994199 0.000000 0.751037 Cr\n0.005801 0.500000 0.251037 Cr\n0.005801 0.500000 0.748963 Cr\n0.500000 0.250000 0.250000 Cr\n0.500000 0.750000 0.750000 Cr\n0.500000 0.750000 0.250000 Cr\n0.500000 0.250000 0.750000 Cr\n0.832265 0.248897 0.328076 S\n0.832265 0.751103 0.671924 S\n0.167735 0.748897 0.171924 S\n0.167735 0.251103 0.828076 S\n0.167735 0.251103 0.171924 S\n0.167735 0.748897 0.828076 S\n0.832265 0.751103 0.328076 S\n0.832265 0.248897 0.671924 S\n0.670491 0.000000 0.171672 S\n0.670491 0.000000 0.828328 S\n0.329509 0.500000 0.328328 S\n0.329509 0.500000 0.671672 S\n0.339267 0.000000 0.327104 S\n0.339267 0.000000 0.672896 S\n0.660733 0.500000 0.172896 S\n0.660733 0.500000 0.827104 S\n",
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"formula_full": "Cs4 Cr8 S16",
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{
"id": "mp-699398",
"created_at": "2022-09-04T14:45:30.267583Z",
"structure_string": "Cs2 Mn2 Mo2 O6 F6\n1.0\n1.995716 6.149099 3.868353\n-2.115634 -6.100732 3.851057\n6.508599 -0.113181 3.759609\nCs Mn Mo O F\n2 2 2 6 6\ndirect\n0.749916 0.374423 0.374695 Cs\n0.249885 0.625364 0.625630 Cs\n0.500122 0.500248 0.000102 Mn\n0.000381 0.000267 0.499572 Mn\n0.500547 0.000141 0.999913 Mo\n0.000501 0.999886 0.999798 Mo\n0.749967 0.041912 0.041752 O\n0.250045 0.958150 0.958019 O\n0.105100 0.031362 0.717498 O\n0.394194 0.717463 0.031792 O\n0.604825 0.282254 0.968888 O\n0.894730 0.968616 0.282259 O\n0.250053 0.334369 0.334317 F\n0.750028 0.665847 0.665759 F\n0.771478 0.682786 0.078787 F\n0.271532 0.921172 0.317124 F\n0.728382 0.078599 0.682744 F\n0.228314 0.317140 0.921351 F\n",
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"elements": [
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],
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"volume": 312.6599488198196,
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"formula_full": "Cs2 Mn2 Mo2 O6 F6",
"formula_reduced": "CsMnMo(OF)3",
"formula_anonymous": "ABCD3E3",
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"updated_at": "2021-11-28T01:36:57.185000Z",
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},
{
"id": "mp-1224406",
"created_at": "2022-09-04T14:45:38.582451Z",
"structure_string": "K4 Fe10 Se10\n1.0\n-4.155174 4.155174 7.623196\n4.155174 -4.155174 7.623196\n4.155174 4.155174 -7.623196\nK Fe Se\n4 10 10\ndirect\n0.379616 0.806954 0.186570 K\n0.806954 0.620384 0.427337 K\n0.193046 0.379616 0.572663 K\n0.620384 0.193046 0.813430 K\n0.947623 0.649665 0.098719 Fe\n0.350335 0.449054 0.297958 Fe\n0.750000 0.250000 0.500000 Fe\n0.151097 0.052377 0.702042 Fe\n0.550946 0.848903 0.901281 Fe\n0.649665 0.550946 0.702042 Fe\n0.052377 0.350335 0.901281 Fe\n0.449054 0.151097 0.098719 Fe\n0.848903 0.947623 0.297958 Fe\n0.250000 0.750000 0.500000 Fe\n0.955434 0.555459 0.798180 Se\n0.360168 0.360168 0.000000 Se\n0.757278 0.157254 0.201820 Se\n0.157254 0.955434 0.399975 Se\n0.555459 0.757278 0.600025 Se\n0.639832 0.639832 0.000000 Se\n0.044566 0.444541 0.201820 Se\n0.444541 0.242722 0.399975 Se\n0.842746 0.044566 0.600025 Se\n0.242722 0.842746 0.798180 Se\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Fe-K-Se",
"density": 4.745143887784882,
"density_atomic": 0.045586445954600784,
"volume": 526.4722769548964,
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"formula_full": "K4 Fe10 Se10",
"formula_reduced": "K2(FeSe)5",
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"updated_at": "2021-11-28T01:37:04.295000Z",
"spacegroup": 87
},
{
"id": "mp-1097154",
"created_at": "2022-09-04T14:45:37.122359Z",
"structure_string": "Y2 Hg1 Au1\n1.0\n-5.895008 6.173001 8.726536\n5.895008 -6.173001 8.726536\n5.895008 6.173001 -8.726536\nY Hg Au\n2 1 1\ndirect\n0.000000 0.240768 0.240768 Y\n0.000000 0.759232 0.759232 Y\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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"Hg",
"Au"
],
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"density": 0.7521637215825507,
"density_atomic": 0.003149034141471514,
"volume": 1270.2307502232534,
"volume_molar": 191.23770938812083,
"formula_full": "Y2 Hg1 Au1",
"formula_reduced": "Y2HgAu",
"formula_anonymous": "ABC2",
"energy": -9.89440975,
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"updated_at": "2021-11-28T01:37:06.288000Z",
"spacegroup": 71
},
{
"id": "mp-777293",
"created_at": "2022-09-04T14:45:30.126854Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n-9.105632 0.000000 0.000000\n4.532334 7.934920 0.000000\n-0.079001 -0.351588 -10.313917\nLi Mn B O\n6 12 12 36\ndirect\n0.279825 0.581467 0.327171 Li\n0.966020 0.896739 0.890258 Li\n0.271244 0.577037 0.837698 Li\n0.054444 0.094317 0.598779 Li\n0.639638 0.242615 0.322441 Li\n0.596271 0.219999 0.847597 Li\n0.734136 0.780841 0.121855 Mn\n0.638442 0.903477 0.865013 Mn\n0.257291 0.910071 0.378366 Mn\n0.392360 0.463158 0.617694 Mn\n0.062081 0.744476 0.624130 Mn\n0.031262 0.422677 0.121246 Mn\n0.924243 0.546249 0.876720 Mn\n0.617531 0.583080 0.367676 Mn\n0.949560 0.192538 0.360955 Mn\n0.704659 0.110091 0.608884 Mn\n0.390490 0.104751 0.116918 Mn\n0.286754 0.242688 0.873512 Mn\n0.739277 0.789447 0.621685 B\n0.593983 0.896734 0.367325 B\n0.283701 0.889284 0.859355 B\n0.064975 0.781185 0.119637 B\n0.392059 0.445641 0.131022 B\n0.942089 0.543921 0.368813 B\n0.040071 0.428630 0.628660 B\n0.601913 0.553418 0.870885 B\n0.946086 0.221282 0.879664 B\n0.730601 0.106094 0.111644 B\n0.293999 0.226997 0.383948 B\n0.366139 0.110534 0.638663 B\n0.657648 0.944453 0.052036 O\n0.691135 0.821664 0.324999 O\n0.655842 0.871772 0.678387 O\n0.697068 0.725908 0.901337 O\n0.423985 0.811064 0.375546 O\n0.267053 0.957629 0.568151 O\n0.380886 0.816762 0.858859 O\n0.213644 0.868377 0.194132 O\n0.431633 0.488420 0.832711 O\n0.112449 0.800321 0.813049 O\n0.979471 0.857458 0.079524 O\n0.283898 0.502540 0.153635 O\n0.376029 0.399866 0.413067 O\n0.907576 0.854623 0.632896 O\n0.052817 0.698428 0.434185 O\n0.208639 0.521785 0.652063 O\n0.013442 0.617663 0.075010 O\n0.022458 0.458779 0.313316 O\n0.940182 0.504610 0.661938 O\n0.032483 0.391816 0.925750 O\n0.632780 0.637555 0.553865 O\n0.125976 0.125556 0.403019 O\n0.774515 0.482409 0.361984 O\n0.961496 0.264994 0.577503 O\n0.670476 0.452853 0.878513 O\n0.027579 0.131428 0.867299 O\n0.559442 0.527974 0.182039 O\n0.902032 0.179009 0.150046 O\n0.775119 0.154752 0.845202 O\n0.641876 0.185594 0.136522 O\n0.689374 0.069109 0.402938 O\n0.529772 0.170509 0.664464 O\n0.347118 0.297329 0.056157 O\n0.391532 0.153849 0.340420 O\n0.281426 0.197161 0.682588 O\n0.343495 0.054296 0.908774 O\n",
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"elements": [
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"B",
"O"
],
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"density": 3.134349537205603,
"density_atomic": 0.08856612760157416,
"volume": 745.2058906415022,
"volume_molar": 6.799598134279232,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
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"energy": -539.98870386,
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"updated_at": "2021-11-28T01:37:01.597000Z",
"spacegroup": 1
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{
"id": "mp-1095148",
"created_at": "2022-09-04T14:45:41.808168Z",
"structure_string": "Ti3 Fe3 As3\n1.0\n3.170428 -5.491343 0.000000\n3.170428 5.491343 0.000000\n0.000000 0.000000 3.589550\nTi Fe As\n3 3 3\ndirect\n0.000000 0.410469 0.500000 Ti\n0.589531 0.589531 0.500000 Ti\n0.410469 0.000000 0.500000 Ti\n0.000000 0.750062 0.000000 Fe\n0.249938 0.249938 0.000000 Fe\n0.750062 0.000000 0.000000 Fe\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n0.000000 0.000000 0.500000 As\n",
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"density": 7.119787533101397,
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"volume": 124.98746768564838,
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"formula_full": "Ti3 Fe3 As3",
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"spacegroup": 189
},
{
"id": "mp-16531",
"created_at": "2022-09-04T14:45:37.123022Z",
"structure_string": "Ba2 La4 Fe2 S10\n1.0\n-4.006071 4.006071 6.756063\n4.006071 -4.006071 6.756063\n4.006071 4.006071 -6.756063\nBa La Fe S\n2 4 2 10\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.837148 0.662852 0.500000 La\n0.662852 0.162852 0.825704 La\n0.337148 0.837148 0.174296 La\n0.162852 0.337148 0.500000 La\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.989171 0.489171 0.203935 S\n0.714763 0.214763 0.203935 S\n0.010829 0.510829 0.796065 S\n0.510829 0.714763 0.500000 S\n0.214763 0.010829 0.500000 S\n0.489171 0.285237 0.500000 S\n0.785237 0.989171 0.500000 S\n0.285237 0.785237 0.796065 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Ba2 La4 Fe2 S10",
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{
"id": "mp-1227859",
"created_at": "2022-09-04T14:45:41.729818Z",
"structure_string": "Ca6 Cu4 Ni2 P8 O32\n1.0\n0.000000 4.943176 0.000000\n-0.033363 0.000000 9.016760\n14.837084 0.000000 -1.093799\nCa Cu Ni P O\n6 4 2 8 32\ndirect\n0.034357 0.962325 0.765579 Ca\n0.534357 0.537675 0.734421 Ca\n0.963824 0.038149 0.234757 Ca\n0.463824 0.461851 0.265243 Ca\n0.499106 0.499434 0.999130 Ca\n0.999106 0.000566 0.500870 Ca\n0.499476 0.500780 0.500595 Cu\n0.999476 0.999220 0.999405 Cu\n0.029446 0.326838 0.621362 Cu\n0.529446 0.173162 0.878638 Cu\n0.971241 0.679355 0.378252 Ni\n0.471241 0.820645 0.121748 Ni\n0.482010 0.876114 0.341786 P\n0.982010 0.623886 0.158214 P\n0.518191 0.124150 0.658786 P\n0.018191 0.375850 0.841214 P\n0.514306 0.155630 0.093408 P\n0.014306 0.344370 0.406592 P\n0.487620 0.843644 0.905862 P\n0.987620 0.656356 0.594138 P\n0.575724 0.712998 0.351273 O\n0.075724 0.787002 0.148727 O\n0.426592 0.287717 0.648849 O\n0.926592 0.212283 0.851151 O\n0.594828 0.247779 0.179755 O\n0.094828 0.252221 0.320245 O\n0.404878 0.753179 0.819356 O\n0.904878 0.746821 0.680644 O\n0.330186 0.387401 0.858090 O\n0.830186 0.112599 0.641910 O\n0.666710 0.617831 0.141353 O\n0.166710 0.882169 0.358647 O\n0.702249 0.012198 0.084456 O\n0.202249 0.487802 0.415544 O\n0.300355 0.988994 0.915825 O\n0.800355 0.511006 0.584175 O\n0.636226 0.989725 0.402916 O\n0.136226 0.510275 0.097084 O\n0.361216 0.010193 0.598719 O\n0.861216 0.489807 0.901281 O\n0.531161 0.920149 0.242940 O\n0.031161 0.579851 0.257060 O\n0.467387 0.080442 0.758401 O\n0.967387 0.419558 0.741599 O\n0.219488 0.093114 0.101004 O\n0.719488 0.406886 0.398996 O\n0.783407 0.903733 0.898900 O\n0.283407 0.596267 0.601100 O\n0.947847 0.743696 0.510054 O\n0.447847 0.756304 0.989946 O\n0.052169 0.256838 0.491063 O\n0.552169 0.243162 0.008937 O\n",
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"formula_full": "Ca6 Cu4 Ni2 P8 O32",
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{
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{
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"structure_string": "Li6 V2 Si8 H4 O24\n1.0\n7.533659 -0.029403 -0.242297\n0.160931 8.105669 0.018903\n0.669153 3.862559 8.337361\nLi V Si H O\n6 2 8 4 24\ndirect\n0.088892 0.733191 0.149717 Li\n0.383658 0.780979 0.332127 Li\n0.328799 0.350026 0.890922 Li\n0.671201 0.649974 0.109078 Li\n0.616342 0.219021 0.667873 Li\n0.911108 0.266809 0.850283 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.121262 0.062408 0.165581 Si\n0.237985 0.305513 0.315449 Si\n0.249907 0.110951 0.686726 Si\n0.395334 0.732750 0.821487 Si\n0.604666 0.267250 0.178513 Si\n0.750093 0.889049 0.313274 Si\n0.762015 0.694488 0.684551 Si\n0.878738 0.937592 0.834419 Si\n0.173671 0.629003 0.592891 H\n0.218436 0.491619 0.515340 H\n0.781564 0.508381 0.484660 H\n0.826329 0.370997 0.407109 H\n0.080954 0.247595 0.009691 O\n0.110237 0.471981 0.211281 O\n0.051738 0.076925 0.773956 O\n0.180926 0.111136 0.313316 O\n0.233949 0.618379 0.501330 O\n0.225577 0.274849 0.505311 O\n0.267419 0.927359 0.135976 O\n0.236795 0.583822 0.879366 O\n0.325899 0.926270 0.675869 O\n0.447989 0.350135 0.260086 O\n0.385050 0.183311 0.779512 O\n0.518566 0.222332 0.039897 O\n0.481434 0.777668 0.960103 O\n0.614950 0.816689 0.220488 O\n0.552011 0.649865 0.739914 O\n0.674101 0.073730 0.324131 O\n0.763205 0.416178 0.120634 O\n0.732581 0.072641 0.864024 O\n0.774423 0.725151 0.494689 O\n0.766051 0.381621 0.498670 O\n0.819074 0.888864 0.686684 O\n0.948262 0.923075 0.226044 O\n0.889763 0.528019 0.788719 O\n0.919046 0.752405 0.990309 O\n",
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{
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"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.251356 0.000000 0.000000\n0.000000 7.857050 0.000000\n0.000000 1.319898 8.718493\nLi Fe P O\n4 4 4 16\ndirect\n0.948917 0.001683 0.104579 Li\n0.577639 0.519469 0.701321 Li\n0.077639 0.480531 0.298679 Li\n0.448917 0.998317 0.895421 Li\n0.031239 0.804635 0.586212 Fe\n0.441457 0.644285 0.082459 Fe\n0.941457 0.355715 0.917541 Fe\n0.531239 0.195365 0.413788 Fe\n0.523041 0.766258 0.414257 P\n0.953666 0.716684 0.946574 P\n0.453666 0.283316 0.053426 P\n0.023041 0.233742 0.585743 P\n0.487543 0.960363 0.356561 O\n0.396568 0.716212 0.575575 O\n0.208714 0.816981 0.943078 O\n0.738208 0.827093 0.004514 O\n0.810800 0.717529 0.427816 O\n0.387688 0.660982 0.301617 O\n0.890569 0.662818 0.789573 O\n0.991566 0.547351 0.064314 O\n0.491566 0.452649 0.935686 O\n0.390569 0.337182 0.210427 O\n0.887688 0.339018 0.698383 O\n0.310800 0.282471 0.572184 O\n0.238208 0.172907 0.995486 O\n0.708714 0.183019 0.056922 O\n0.896568 0.283788 0.424425 O\n0.987543 0.039637 0.643439 O\n",
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{
"id": "mp-1028084",
"created_at": "2022-09-04T14:45:30.276171Z",
"structure_string": "Mg14 Mn1 Cd1\n1.0\n6.301556 0.001162 0.000000\n-3.149771 5.455564 0.000000\n0.000000 0.000000 10.200213\nMg Mn Cd\n14 1 1\ndirect\n0.167129 0.333564 0.625000 Mg\n0.167556 0.833778 0.625000 Mg\n0.668483 0.332348 0.125000 Mg\n0.666241 0.332813 0.625000 Mg\n0.668483 0.836134 0.125000 Mg\n0.666241 0.833427 0.625000 Mg\n0.330146 0.168857 0.368239 Mg\n0.330146 0.168857 0.881761 Mg\n0.330146 0.661290 0.368239 Mg\n0.330146 0.661290 0.881761 Mg\n0.838832 0.169417 0.371146 Mg\n0.838832 0.169417 0.878854 Mg\n0.833994 0.666998 0.374381 Mg\n0.833994 0.666998 0.875619 Mg\n0.162521 0.331260 0.125000 Mn\n0.167106 0.833553 0.125000 Cd\n",
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],
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]
}