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{
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{
"id": "mp-690241",
"created_at": "2022-09-04T14:41:20.155331Z",
"structure_string": "Zr4 Cr4 F6\n1.0\n4.971784 4.342601 0.000000\n-4.971784 4.342601 0.000000\n0.000000 0.369990 5.837562\nZr Cr F\n4 4 6\ndirect\n0.836280 0.836280 0.195780 Zr\n0.775572 0.314731 0.371160 Zr\n0.314731 0.775572 0.371160 Zr\n0.213363 0.213363 0.192392 Zr\n0.032742 0.533583 0.892628 Cr\n0.985163 0.985163 0.588801 Cr\n0.332766 0.332766 0.632246 Cr\n0.533583 0.032742 0.892628 Cr\n0.608234 0.608234 0.350119 F\n0.427151 0.801768 0.700905 F\n0.801768 0.427151 0.700905 F\n0.289572 0.578274 0.082773 F\n0.578274 0.289572 0.082773 F\n0.026800 0.026800 0.945729 F\n",
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{
"id": "mp-569911",
"created_at": "2022-09-04T14:41:20.156733Z",
"structure_string": "Cr8 B8 Ir4\n1.0\n1.444884 -5.046867 0.000000\n1.444884 5.046867 0.000000\n0.000000 0.000000 13.462898\nCr B Ir\n8 8 4\ndirect\n0.825283 0.174717 0.941508 Cr\n0.001618 0.998382 0.750000 Cr\n0.998382 0.001618 0.250000 Cr\n0.268764 0.731236 0.250000 Cr\n0.731236 0.268764 0.750000 Cr\n0.174717 0.825283 0.058492 Cr\n0.174717 0.825283 0.441508 Cr\n0.825283 0.174717 0.558492 Cr\n0.798131 0.201869 0.369720 B\n0.798131 0.201869 0.130280 B\n0.201869 0.798131 0.630280 B\n0.635175 0.364825 0.318327 B\n0.364825 0.635175 0.681673 B\n0.635175 0.364825 0.181673 B\n0.201869 0.798131 0.869720 B\n0.364825 0.635175 0.818327 B\n0.443854 0.556146 0.411004 Ir\n0.443854 0.556146 0.088996 Ir\n0.556146 0.443854 0.911004 Ir\n0.556146 0.443854 0.588996 Ir\n",
"nsites": 20,
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"elements": [
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"formula_full": "Cr8 B8 Ir4",
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"updated_at": "2021-11-28T01:35:18.412000Z",
"spacegroup": 63
},
{
"id": "mp-11844",
"created_at": "2022-09-04T14:41:20.168557Z",
"structure_string": "Ho12 Ga2 Co4\n1.0\n-4.605573 4.742831 4.900707\n4.605573 -4.742831 4.900707\n4.605573 4.742831 -4.900707\nHo Ga Co\n12 2 4\ndirect\n0.958393 0.261282 0.697111 Ho\n0.041607 0.738718 0.302889 Ho\n0.673553 0.861586 0.188033 Ho\n0.326447 0.514481 0.188033 Ho\n0.326447 0.138414 0.811967 Ho\n0.673553 0.485519 0.811967 Ho\n0.564171 0.261282 0.302889 Ho\n0.435829 0.738718 0.697111 Ho\n0.180740 0.780585 0.961325 Ho\n0.819260 0.780585 0.599846 Ho\n0.180740 0.219415 0.400154 Ho\n0.819260 0.219415 0.038675 Ho\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.115174 0.115174 0.000000 Co\n0.884826 0.884826 0.000000 Co\n0.663676 0.500000 0.163676 Co\n0.336324 0.500000 0.836324 Co\n",
"nsites": 18,
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"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Ga-Ho",
"density": 9.130166814961944,
"density_atomic": 0.04203707170444414,
"volume": 428.1934794734299,
"volume_molar": 14.325785588350922,
"formula_full": "Ho12 Ga2 Co4",
"formula_reduced": "Ho6GaCo2",
"formula_anonymous": "AB2C6",
"energy": -94.90292669,
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"spacegroup": 71
},
{
"id": "mp-1195294",
"created_at": "2022-09-04T14:41:20.175038Z",
"structure_string": "K28 Zn2 Ge32\n1.0\n7.119511 0.000000 0.000000\n0.000000 14.295295 0.000000\n0.000000 0.000000 20.503264\nK Zn Ge\n28 2 32\ndirect\n0.458081 0.892144 0.590599 K\n0.458081 0.892144 0.409401 K\n0.541919 0.392144 0.909401 K\n0.541919 0.392144 0.090599 K\n0.429413 0.632930 0.645188 K\n0.429413 0.632930 0.354812 K\n0.570587 0.132930 0.854812 K\n0.570587 0.132930 0.145188 K\n0.692901 0.136248 0.655011 K\n0.692901 0.136248 0.344989 K\n0.307099 0.636248 0.844989 K\n0.307099 0.636248 0.155011 K\n0.952202 0.813045 0.656734 K\n0.952202 0.813045 0.343266 K\n0.047798 0.313045 0.843266 K\n0.047798 0.313045 0.156734 K\n0.852215 0.543602 0.749757 K\n0.852215 0.543602 0.250243 K\n0.147785 0.043602 0.750243 K\n0.147785 0.043602 0.249757 K\n0.984832 0.866937 0.883589 K\n0.984832 0.866937 0.116411 K\n0.015168 0.366937 0.616411 K\n0.015168 0.366937 0.383589 K\n0.546166 0.499930 0.500000 K\n0.453834 0.999930 0.000000 K\n0.412282 0.215695 0.500000 K\n0.587718 0.715695 0.000000 K\n0.969695 0.887346 0.500000 Zn\n0.030305 0.387346 0.000000 Zn\n0.937949 0.178004 0.500000 Ge\n0.062051 0.678004 0.000000 Ge\n0.743207 0.031335 0.500000 Ge\n0.256793 0.531335 0.000000 Ge\n0.929410 0.540307 0.934576 Ge\n0.929410 0.540307 0.065424 Ge\n0.070590 0.040307 0.565424 Ge\n0.070590 0.040307 0.434576 Ge\n0.770509 0.727713 0.500000 Ge\n0.229491 0.227713 0.000000 Ge\n0.159232 0.727378 0.500000 Ge\n0.840768 0.227378 0.000000 Ge\n0.965445 0.605799 0.564141 Ge\n0.965445 0.605799 0.435859 Ge\n0.034555 0.105799 0.935859 Ge\n0.034555 0.105799 0.064141 Ge\n0.484552 0.873094 0.860288 Ge\n0.484552 0.873094 0.139712 Ge\n0.515448 0.373094 0.639712 Ge\n0.515448 0.373094 0.360288 Ge\n0.645568 0.939031 0.756217 Ge\n0.645568 0.939031 0.243783 Ge\n0.354432 0.439031 0.743783 Ge\n0.354432 0.439031 0.256217 Ge\n0.348972 0.831359 0.747132 Ge\n0.348972 0.831359 0.252868 Ge\n0.651028 0.331359 0.752868 Ge\n0.651028 0.331359 0.247132 Ge\n0.668831 0.762679 0.783160 Ge\n0.668831 0.762679 0.216840 Ge\n0.331169 0.262679 0.716840 Ge\n0.331169 0.262679 0.283160 Ge\n",
"nsites": 62,
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"elements": [
"K",
"Zn",
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],
"chemical_system": "Ge-K-Zn",
"density": 2.82499266942024,
"density_atomic": 0.029711556135652368,
"volume": 2086.730150279915,
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"formula_full": "K28 Zn2 Ge32",
"formula_reduced": "K14ZnGe16",
"formula_anonymous": "AB14C16",
"energy": -190.79944316,
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"updated_at": "2021-11-28T01:35:14.106000Z",
"spacegroup": 31
},
{
"id": "mp-1194124",
"created_at": "2022-09-04T14:41:20.192853Z",
"structure_string": "Yb4 Mo4 Br4 O16\n1.0\n-6.758615 0.000000 0.000000\n-0.165182 -7.053772 0.000000\n2.796621 3.135195 11.156955\nYb Mo Br O\n4 4 4 16\ndirect\n0.903166 0.865691 0.241004 Yb\n0.096834 0.134309 0.758996 Yb\n0.658833 0.368143 0.256718 Yb\n0.341167 0.631857 0.743282 Yb\n0.577053 0.186272 0.871178 Mo\n0.422947 0.813728 0.128822 Mo\n0.145767 0.418397 0.377566 Mo\n0.854233 0.581603 0.622434 Mo\n0.666445 0.034450 0.500402 Br\n0.333555 0.965550 0.499598 Br\n0.225070 0.292564 0.022847 Br\n0.774930 0.707436 0.977153 Br\n0.615292 0.277277 0.034246 O\n0.384708 0.722723 0.965754 O\n0.812738 0.146203 0.828741 O\n0.187262 0.853797 0.171259 O\n0.417419 0.340163 0.792781 O\n0.582581 0.659837 0.207219 O\n0.587769 0.030939 0.186555 O\n0.412231 0.969061 0.813445 O\n0.370209 0.367372 0.325046 O\n0.629791 0.632628 0.674954 O\n0.006026 0.599622 0.310658 O\n0.993974 0.400378 0.689342 O\n0.217715 0.496263 0.537116 O\n0.782285 0.503737 0.462884 O\n0.974026 0.197587 0.319885 O\n0.025974 0.802413 0.680115 O\n",
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],
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"volume": 531.8936518773514,
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"formula_full": "Yb4 Mo4 Br4 O16",
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"spacegroup": 2
},
{
"id": "mp-767268",
"created_at": "2022-09-04T14:41:20.196476Z",
"structure_string": "Li2 V18 O44\n1.0\n19.321226 0.000000 9.824956\n0.000000 3.656177 0.000000\n-2.725867 0.000000 9.915414\nLi V O\n2 18 44\ndirect\n0.158434 0.750000 0.439770 Li\n0.841566 0.250000 0.560229 Li\n0.027594 0.250000 0.381044 V\n0.091184 0.750000 0.774944 V\n0.061885 0.250000 0.032878 V\n0.254787 0.750000 0.803976 V\n0.283782 0.250000 0.546053 V\n0.367330 0.750000 0.958541 V\n0.313008 0.250000 0.196324 V\n0.406328 0.750000 0.605986 V\n0.429394 0.250000 0.348274 V\n0.570606 0.750000 0.651726 V\n0.593672 0.250000 0.394014 V\n0.686992 0.750000 0.803676 V\n0.632670 0.250000 0.041459 V\n0.716218 0.750000 0.453947 V\n0.745213 0.250000 0.196023 V\n0.938115 0.750000 0.967122 V\n0.908816 0.250000 0.225056 V\n0.972406 0.750000 0.618956 V\n0.005623 0.750000 0.420336 O\n0.078870 0.250000 0.830417 O\n0.012474 0.250000 0.210589 O\n0.095127 0.750000 0.611518 O\n0.045990 0.750000 0.998658 O\n0.104257 0.250000 0.363014 O\n0.171272 0.750000 0.786868 O\n0.247775 0.750000 0.963928 O\n0.131040 0.250000 0.064903 O\n0.213361 0.250000 0.507514 O\n0.264044 0.250000 0.746005 O\n0.237235 0.250000 0.232275 O\n0.301467 0.750000 0.571733 O\n0.353642 0.750000 0.787651 O\n0.333946 0.250000 0.364431 O\n0.441994 0.750000 0.939304 O\n0.389155 0.250000 0.578541 O\n0.334840 0.750000 0.159395 O\n0.343208 0.250000 0.999989 O\n0.425865 0.750000 0.404933 O\n0.479932 0.750000 0.637470 O\n0.437344 0.250000 0.188525 O\n0.562656 0.750000 0.811475 O\n0.520068 0.250000 0.362530 O\n0.574135 0.250000 0.595067 O\n0.665160 0.250000 0.840605 O\n0.610845 0.750000 0.421459 O\n0.558006 0.250000 0.060696 O\n0.666054 0.750000 0.635569 O\n0.646358 0.250000 0.212349 O\n0.698533 0.250000 0.428267 O\n0.762765 0.750000 0.767725 O\n0.656792 0.750000 0.000011 O\n0.735956 0.750000 0.253995 O\n0.786639 0.750000 0.492486 O\n0.868960 0.750000 0.935097 O\n0.752225 0.250000 0.036072 O\n0.828728 0.250000 0.213132 O\n0.895743 0.750000 0.636986 O\n0.954010 0.250000 0.001342 O\n0.904873 0.250000 0.388482 O\n0.987526 0.750000 0.789411 O\n0.921130 0.750000 0.169583 O\n0.994377 0.250000 0.579664 O\n",
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"volume": 798.3609016139311,
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"formula_full": "Li2 V18 O44",
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},
{
"id": "mp-1232225",
"created_at": "2022-09-04T14:41:20.204087Z",
"structure_string": "Yb8 Mg4 Se16\n1.0\n5.486159 0.000000 0.000000\n0.000000 9.255774 0.000000\n0.000000 0.000000 13.446979\nYb Mg Se\n8 4 16\ndirect\n0.750000 0.013340 0.321955 Yb\n0.250000 0.986660 0.678045 Yb\n0.250000 0.486660 0.821955 Yb\n0.750000 0.513340 0.178045 Yb\n0.250000 0.091655 0.051302 Yb\n0.750000 0.908345 0.948698 Yb\n0.750000 0.408345 0.551302 Yb\n0.250000 0.591655 0.448698 Yb\n0.250000 0.177206 0.467129 Mg\n0.750000 0.822794 0.532871 Mg\n0.750000 0.322794 0.967129 Mg\n0.250000 0.677206 0.032871 Mg\n0.499241 0.176797 0.836455 Se\n0.500759 0.823203 0.163545 Se\n0.500759 0.323203 0.336455 Se\n0.499241 0.676797 0.663545 Se\n0.000759 0.676797 0.663545 Se\n0.999241 0.323203 0.336455 Se\n0.999241 0.823203 0.163545 Se\n0.000759 0.176797 0.836455 Se\n0.250000 0.911547 0.433018 Se\n0.750000 0.088453 0.566982 Se\n0.750000 0.588453 0.933018 Se\n0.250000 0.411547 0.066982 Se\n0.750000 0.152534 0.112268 Se\n0.250000 0.847466 0.887732 Se\n0.250000 0.347466 0.612268 Se\n0.750000 0.652534 0.387732 Se\n",
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],
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"formula_full": "Yb8 Mg4 Se16",
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},
{
"id": "mp-30088",
"created_at": "2022-09-04T14:41:20.168156Z",
"structure_string": "Ba6 P8 O26\n1.0\n7.682792 0.000000 0.000000\n-1.902296 8.567520 0.000000\n-2.646438 -4.016639 9.639365\nBa P O\n6 8 26\ndirect\n0.151321 0.230138 0.230440 Ba\n0.848679 0.769862 0.769560 Ba\n0.636852 0.224150 0.730604 Ba\n0.363148 0.775850 0.269396 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.152629 0.522597 0.864620 P\n0.847371 0.477403 0.135380 P\n0.337700 0.460899 0.632991 P\n0.662300 0.539101 0.367009 P\n0.327105 0.798193 0.636863 P\n0.672895 0.201807 0.363137 P\n0.839914 0.816014 0.144878 P\n0.160086 0.183986 0.855122 P\n0.300261 0.168530 0.777292 O\n0.699739 0.831470 0.222708 O\n0.952096 0.104327 0.757021 O\n0.047904 0.895673 0.242979 O\n0.191793 0.122278 0.974528 O\n0.808207 0.877722 0.025472 O\n0.196468 0.388797 0.930110 O\n0.803532 0.611203 0.069890 O\n0.703229 0.143173 0.484311 O\n0.296771 0.856827 0.515689 O\n0.822681 0.198382 0.293805 O\n0.177319 0.801618 0.706195 O\n0.468480 0.112947 0.259279 O\n0.531520 0.887053 0.740721 O\n0.691251 0.405482 0.437021 O\n0.308749 0.594518 0.562979 O\n0.281591 0.694218 0.969571 O\n0.718409 0.305782 0.030429 O\n0.738205 0.711588 0.483866 O\n0.261795 0.288412 0.516134 O\n0.460385 0.488038 0.273714 O\n0.539615 0.511962 0.726286 O\n0.803463 0.534810 0.278924 O\n0.196537 0.465190 0.721076 O\n0.943602 0.500243 0.819074 O\n0.056398 0.499757 0.180926 O\n",
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{
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.452968 4.931000 0.000000\n-1.452968 4.931000 0.000000\n0.000000 2.666132 15.115398\nLi Mn Co O\n7 2 3 12\ndirect\n0.751991 0.751991 0.907293 Li\n0.237141 0.237141 0.759362 Li\n0.752954 0.752954 0.591773 Li\n0.250899 0.250899 0.411837 Li\n0.749334 0.749334 0.245106 Li\n0.252093 0.252093 0.083676 Li\n0.502043 0.502043 0.835593 Li\n0.001185 0.001185 0.996166 Mn\n0.504597 0.504597 0.499804 Mn\n0.990212 0.990212 0.682425 Co\n0.004537 0.004537 0.329848 Co\n0.496671 0.496671 0.168052 Co\n0.116642 0.116642 0.889175 O\n0.614259 0.614259 0.703248 O\n0.114535 0.114535 0.533581 O\n0.616311 0.616311 0.379266 O\n0.117275 0.117275 0.206853 O\n0.605573 0.605573 0.044171 O\n0.389679 0.389679 0.964683 O\n0.873294 0.873294 0.784384 O\n0.395271 0.395271 0.615008 O\n0.893691 0.893691 0.460341 O\n0.384286 0.384286 0.287861 O\n0.885526 0.885526 0.120495 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
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"structure_string": "Mg2 Cr4 O8\n1.0\n5.242960 -2.993035 0.000000\n5.242960 2.993035 0.000000\n3.534335 0.000000 4.894422\nMg Cr O\n2 4 8\ndirect\n0.003333 0.003333 0.003333 Mg\n0.627182 0.627182 0.627182 Mg\n0.244757 0.244757 0.244757 Cr\n0.626082 0.626082 0.119590 Cr\n0.119590 0.626082 0.626082 Cr\n0.626082 0.119590 0.626082 Cr\n0.377959 0.851372 0.377959 O\n0.851372 0.377959 0.377959 O\n0.377959 0.377959 0.851372 O\n0.385221 0.385221 0.385221 O\n0.865095 0.865095 0.865095 O\n0.869063 0.869063 0.407243 O\n0.407243 0.869063 0.869063 O\n0.869063 0.407243 0.869063 O\n",
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{
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"structure_string": "Mn4 Zn2 S8\n1.0\n0.000000 5.064443 5.064443\n5.064443 0.000000 5.064443\n5.064443 5.064443 0.000000\nMn Zn S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.847714 0.384095 0.384095 S\n0.384095 0.847714 0.384095 S\n0.384095 0.384095 0.847714 S\n0.384095 0.384095 0.384095 S\n0.402286 0.865905 0.865905 S\n0.865905 0.402286 0.865905 S\n0.865905 0.865905 0.402286 S\n0.865905 0.865905 0.865905 S\n",
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}