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{
"id": "jvasp-20966",
"created_at": "2022-09-04T14:38:35.830948Z",
"updated_at": "2022-09-04T14:38:35.830969Z",
"structure_string": "Li1 Co6 Ge6\n1.0\n2.533805 -4.388678 -0.000000\n2.533805 4.388678 0.000000\n-0.000000 -0.000000 7.643341\nLi Co Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.499999 0.249930 Co\n-0.000001 0.500000 0.249930 Co\n0.500000 -0.000001 0.750070 Co\n0.499999 0.499999 0.750070 Co\n-0.000001 0.500000 0.750070 Co\n0.500000 -0.000001 0.249930 Co\n0.666666 0.333332 0.000000 Ge\n0.333332 0.666666 0.500000 Ge\n0.666666 0.333332 0.500000 Ge\n0.000000 0.000000 0.330749 Ge\n0.000000 0.000000 0.669251 Ge\n0.333332 0.666666 0.000000 Ge\n",
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{
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"structure_string": "Nd4 Cu2 Te8\n1.0\n8.379052 -0.000000 0.000000\n0.000000 6.428038 0.015204\n-0.000000 0.000597 7.704012\nNd Cu Te\n4 2 8\ndirect\n0.055335 0.498487 0.231906 Nd\n0.940266 0.004405 0.759402 Nd\n0.440266 0.995595 0.240598 Nd\n0.555335 0.501514 0.768093 Nd\n0.209485 0.695748 0.585976 Cu\n0.709485 0.304253 0.414023 Cu\n0.413180 0.511056 0.381362 Te\n0.586984 0.014036 0.619898 Te\n0.086984 0.985965 0.380101 Te\n0.913179 0.488945 0.618637 Te\n0.247621 0.748020 0.919476 Te\n0.747621 0.251980 0.080523 Te\n0.749129 0.753302 0.071966 Te\n0.249129 0.246698 0.928033 Te\n",
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{
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"updated_at": "2022-09-04T14:38:35.828150Z",
"structure_string": "Hf6 Co16 Ge7\n1.0\n7.046334 -0.000000 4.068203\n2.348778 6.643347 4.068203\n0.000000 0.000000 8.136406\nHf Co Ge\n6 16 7\ndirect\n0.796310 0.796311 0.203689 Hf\n0.796310 0.203690 0.796311 Hf\n0.203689 0.203690 0.796311 Hf\n0.203689 0.796311 0.203689 Hf\n0.203689 0.796311 0.796310 Hf\n0.796310 0.203690 0.203689 Hf\n0.506679 0.831107 0.831107 Co\n0.139236 0.620255 0.620255 Co\n0.831107 0.831107 0.831107 Co\n0.379745 0.379745 0.379745 Co\n0.860763 0.379745 0.379745 Co\n0.620255 0.620255 0.620255 Co\n0.379745 0.860764 0.379745 Co\n0.168893 0.168893 0.168893 Co\n0.168893 0.493321 0.168893 Co\n0.831107 0.506679 0.831107 Co\n0.168893 0.168893 0.493321 Co\n0.831107 0.831107 0.506679 Co\n0.379745 0.379745 0.860764 Co\n0.493321 0.168893 0.168893 Co\n0.620255 0.139236 0.620255 Co\n0.620255 0.620255 0.139236 Co\n0.500000 0.500000 -0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 -0.000000 Ge\n0.500000 0.000000 -0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
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"volume": 380.8752689735971,
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{
"id": "jvasp-57615",
"created_at": "2022-09-04T14:38:35.823297Z",
"updated_at": "2022-09-04T14:38:35.823362Z",
"structure_string": "Pr6 Si4 S16 Br2\n1.0\n7.777897 0.000000 0.000000\n-3.888949 7.814623 -1.051381\n0.000000 -0.031972 10.984527\nPr Si S Br\n6 4 16 2\ndirect\n0.925420 0.610144 0.316590 Pr\n0.315276 0.389855 0.183410 Pr\n0.612510 0.000000 0.250000 Pr\n0.684724 0.610145 0.816590 Pr\n0.074580 0.389856 0.683411 Pr\n0.387490 0.000000 0.750000 Pr\n0.306059 0.680701 0.971729 Si\n0.693940 0.319299 0.028271 Si\n0.625358 0.319299 0.528272 Si\n0.374642 0.680701 0.471729 Si\n0.408065 0.131225 0.044589 S\n0.287346 0.431784 0.915365 S\n0.855562 0.568216 0.584635 S\n0.448054 0.704377 0.661755 S\n0.894275 0.291304 0.143619 S\n0.712654 0.568216 0.084635 S\n0.551946 0.295623 0.338245 S\n0.105725 0.708696 0.856381 S\n0.256322 0.704377 0.161755 S\n0.743678 0.295623 0.838245 S\n0.723159 0.131225 0.544590 S\n0.602971 0.708696 0.356381 S\n0.397029 0.291304 0.643619 S\n0.144438 0.431784 0.415365 S\n0.591935 0.868775 0.955411 S\n0.276841 0.868775 0.455411 S\n0.008944 0.000000 0.250000 Br\n0.991057 0.000000 0.750000 Br\n",
"nsites": 28,
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],
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"volume": 667.3927390148183,
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"formula_full": "Pr6 Si4 S16 Br2",
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{
"id": "jvasp-49222",
"created_at": "2022-09-04T14:38:35.823030Z",
"updated_at": "2022-09-04T14:38:35.823061Z",
"structure_string": "Sm8 Se12\n1.0\n4.109688 -0.000000 0.000000\n-0.000000 11.072796 0.000000\n0.000000 0.000000 11.358939\nSm Se\n8 12\ndirect\n0.250000 0.998073 0.694034 Sm\n0.750000 0.001928 0.305966 Sm\n0.750000 0.498072 0.805966 Sm\n0.250000 0.501928 0.194034 Sm\n0.250000 0.312918 0.512478 Sm\n0.750000 0.687083 0.487522 Sm\n0.750000 0.812918 0.987522 Sm\n0.250000 0.187083 0.012478 Sm\n0.750000 0.698907 0.227661 Se\n0.250000 0.301093 0.772339 Se\n0.250000 0.625195 0.955059 Se\n0.750000 0.374806 0.044941 Se\n0.750000 0.125194 0.544941 Se\n0.250000 0.943731 0.119858 Se\n0.750000 0.443731 0.380142 Se\n0.250000 0.556269 0.619858 Se\n0.750000 0.801094 0.727661 Se\n0.750000 0.056269 0.880143 Se\n0.250000 0.874806 0.455059 Se\n0.250000 0.198907 0.272339 Se\n",
"nsites": 20,
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"volume": 516.896889002486,
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"formula_full": "Sm8 Se12",
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},
{
"id": "jvasp-117561",
"created_at": "2022-09-04T14:38:35.807535Z",
"updated_at": "2022-09-04T14:38:35.807568Z",
"structure_string": "Ba1 Se1 Cl1\n1.0\n-0.000000 3.780482 3.780482\n3.780482 -0.000000 3.780482\n3.780482 3.780482 -0.000000\nBa Se Cl\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Cl\n",
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"formula_full": "Ba1 Se1 Cl1",
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},
{
"id": "jvasp-19370",
"created_at": "2022-09-04T14:38:35.803669Z",
"updated_at": "2022-09-04T14:38:35.803681Z",
"structure_string": "Mg4 Cr4 O12\n1.0\n0.000000 5.184519 -0.000239\n4.964462 0.000000 0.000000\n0.000000 -0.000568 -7.285978\nMg Cr O\n4 4 12\ndirect\n0.063662 0.986253 0.750001 Mg\n0.436338 0.486254 0.250000 Mg\n0.563662 0.513746 0.750001 Mg\n0.936338 0.013746 0.250000 Mg\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.189223 0.183996 0.064595 O\n0.310777 0.683996 0.935405 O\n0.689223 0.316004 0.064595 O\n0.810777 0.816004 0.935405 O\n0.189226 0.183999 0.435403 O\n0.947292 0.375209 0.750000 O\n0.447292 0.124791 0.750000 O\n0.052708 0.624791 0.250001 O\n0.689226 0.316001 0.435403 O\n0.552708 0.875209 0.250001 O\n0.310773 0.683999 0.564598 O\n0.810774 0.816001 0.564598 O\n",
"nsites": 20,
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"spacegroup": 62
},
{
"id": "jvasp-57871",
"created_at": "2022-09-04T14:38:35.800022Z",
"updated_at": "2022-09-04T14:38:35.800046Z",
"structure_string": "Pd14 Se4\n1.0\n0.000000 5.647103 0.000425\n5.425134 0.000000 0.000000\n0.000000 -0.612492 -9.509900\nPd Se\n14 4\ndirect\n0.207303 0.083394 0.425156 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.792697 0.916606 0.574845 Pd\n0.207303 0.416606 0.925156 Pd\n0.573109 0.842181 0.293237 Pd\n0.426891 0.157819 0.706763 Pd\n0.426890 0.342181 0.206763 Pd\n0.968328 0.102329 0.148203 Pd\n0.031671 0.602328 0.351797 Pd\n0.031672 0.897671 0.851797 Pd\n0.968328 0.397671 0.648203 Pd\n0.792697 0.583393 0.074845 Pd\n0.573109 0.657818 0.793237 Pd\n0.225011 0.771446 0.621375 Se\n0.774989 0.228553 0.378625 Se\n0.225011 0.728553 0.121375 Se\n0.774989 0.271447 0.878625 Se\n",
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{
"id": "jvasp-26926",
"created_at": "2022-09-04T14:38:35.799534Z",
"updated_at": "2022-09-04T14:38:35.799562Z",
"structure_string": "Re1 H8 Br6 N2\n1.0\n6.360560 -0.000000 3.672272\n2.120186 5.996794 3.672272\n-0.000000 -0.000000 7.344542\nRe H Br N\n1 8 6 2\ndirect\n0.000000 0.000000 0.000000 Re\n0.307689 0.076935 0.307688 H\n0.076935 0.307688 0.307688 H\n0.923066 0.692311 0.692311 H\n0.692312 0.692311 0.692311 H\n0.692312 0.923065 0.692311 H\n0.307689 0.307688 0.076934 H\n0.307689 0.307688 0.307688 H\n0.692312 0.692311 0.923065 H\n0.243696 0.756304 0.243695 Br\n0.756305 0.243695 0.243695 Br\n0.243696 0.756304 0.756304 Br\n0.243696 0.243695 0.756304 Br\n0.756305 0.756304 0.243695 Br\n0.756305 0.243695 0.756304 Br\n0.250000 0.250000 0.250000 N\n0.750001 0.750000 0.749999 N\n",
"nsites": 17,
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],
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{
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"created_at": "2022-09-04T14:38:35.794753Z",
"updated_at": "2022-09-04T14:38:35.794792Z",
"structure_string": "Mg2 I4 O12\n1.0\n0.000000 5.516847 0.001270\n5.034839 0.000000 0.000000\n0.000000 -0.051257 -9.492116\nMg I O\n2 4 12\ndirect\n0.765439 0.078713 0.754657 Mg\n0.234561 0.578713 0.245344 Mg\n0.733787 0.999511 0.099897 I\n0.266213 0.499511 0.900104 I\n0.261193 0.012630 0.567750 I\n0.738807 0.512630 0.432250 I\n0.982065 0.841063 0.622835 O\n0.017935 0.341063 0.377166 O\n0.088287 0.297279 0.775521 O\n0.150342 0.361848 0.066007 O\n0.340830 0.795665 0.419642 O\n0.551192 0.309096 0.894090 O\n0.448808 0.809096 0.105910 O\n0.659170 0.295665 0.580359 O\n0.849658 0.861848 0.933993 O\n0.911713 0.797279 0.224480 O\n0.465045 0.851195 0.696764 O\n0.534955 0.351195 0.303237 O\n",
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"density": 4.712374318522736,
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"volume": 263.6568289353355,
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"spacegroup": 4
},
{
"id": "jvasp-59058",
"created_at": "2022-09-04T14:38:35.791649Z",
"updated_at": "2022-09-04T14:38:35.791658Z",
"structure_string": "Ba8 I12 O2\n1.0\n5.476473 -9.485529 -0.000000\n5.476473 9.485529 0.000000\n-0.000000 -0.000000 8.462760\nBa I O\n8 12 2\ndirect\n0.406870 0.203435 0.128198 Ba\n0.203435 0.406870 0.628198 Ba\n0.203435 0.796565 0.628198 Ba\n0.796565 0.203435 0.128198 Ba\n0.796565 0.593130 0.128198 Ba\n0.593130 0.796565 0.628198 Ba\n0.666667 0.333333 0.525309 Ba\n0.333333 0.666667 0.025309 Ba\n0.467871 0.935741 0.325924 I\n0.532129 0.467871 0.825924 I\n0.935741 0.467871 0.825924 I\n0.064258 0.532129 0.325924 I\n0.467871 0.532129 0.325924 I\n0.532129 0.064258 0.825924 I\n0.136874 0.863126 0.013655 I\n0.863125 0.726251 0.513655 I\n0.863126 0.136874 0.513655 I\n0.136874 0.273748 0.013655 I\n0.273748 0.136874 0.513655 I\n0.726251 0.863125 0.013655 I\n0.666667 0.333333 0.223247 O\n0.333333 0.666667 0.723247 O\n",
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],
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"volume": 879.2341081138464,
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"formula_full": "Ba8 I12 O2",
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},
{
"id": "jvasp-30790",
"created_at": "2022-09-04T14:38:35.785728Z",
"updated_at": "2022-09-04T14:38:35.785751Z",
"structure_string": "Cr12 O28\n1.0\n5.284221 0.000000 0.000000\n0.000000 10.309131 0.000000\n-0.000000 0.000000 9.314880\nCr O\n12 28\ndirect\n0.249900 0.016686 0.312684 Cr\n0.750100 0.983314 0.687316 Cr\n0.250100 0.016686 0.812684 Cr\n0.249900 0.483314 0.312684 Cr\n0.250145 0.750000 0.703645 Cr\n0.750145 0.250000 0.796355 Cr\n0.749900 0.516686 0.187316 Cr\n0.249854 0.750000 0.203645 Cr\n0.250100 0.483314 0.812684 Cr\n0.750100 0.516686 0.687316 Cr\n0.749900 0.983314 0.187316 Cr\n0.749854 0.250000 0.296355 Cr\n0.749785 0.250000 0.467244 O\n0.020139 0.617160 0.761301 O\n0.250215 0.750000 0.532756 O\n0.750215 0.250000 0.967244 O\n0.249785 0.750000 0.032756 O\n0.249997 0.460813 0.480221 O\n0.750003 0.539186 0.519779 O\n0.749997 0.960814 0.019779 O\n0.249997 0.039187 0.480221 O\n0.749997 0.539186 0.019779 O\n0.520139 0.382840 0.738699 O\n0.250003 0.460813 0.980221 O\n0.979861 0.117160 0.238699 O\n0.480117 0.617166 0.761367 O\n0.979861 0.382840 0.238699 O\n0.479861 0.617160 0.261301 O\n0.020139 0.882840 0.761301 O\n0.520139 0.117160 0.738699 O\n0.250003 0.039187 0.980221 O\n0.980117 0.382834 0.738634 O\n0.519883 0.117166 0.238634 O\n0.019883 0.882834 0.261366 O\n0.519883 0.382834 0.238634 O\n0.019883 0.617166 0.261366 O\n0.480117 0.882834 0.761367 O\n0.980117 0.117166 0.738634 O\n0.479861 0.882840 0.261301 O\n0.750003 0.960814 0.519779 O\n",
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],
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"formula_full": "Cr12 O28",
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"spacegroup": 59
}
]
}