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{
"id": "jvasp-91448",
"created_at": "2022-09-04T14:36:06.115912Z",
"updated_at": "2022-09-04T14:36:06.115940Z",
"structure_string": "Si4 O8\n1.0\n5.006967 0.087485 -0.092202\n-0.157617 5.425444 -0.306347\n-0.103594 -0.270499 6.210018\nSi O\n4 8\ndirect\n0.495054 0.728790 0.130604 Si\n0.203859 0.227193 0.100085 Si\n0.853932 0.496628 0.825507 Si\n0.335905 0.510401 0.528339 Si\n0.790955 0.717851 0.022410 O\n0.603257 0.419621 0.654656 O\n0.931944 0.248974 0.948805 O\n0.382221 0.457164 0.033103 O\n0.451306 0.733506 0.391442 O\n0.191562 0.285441 0.364159 O\n0.342607 0.962875 0.042820 O\n0.098722 0.602269 0.689490 O\n",
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{
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"updated_at": "2022-09-04T14:36:06.114184Z",
"structure_string": "Ba4 Sc8 Te16\n1.0\n4.297208 0.000000 0.000000\n-0.000000 13.399938 0.000000\n0.000000 0.000000 15.640352\nBa Sc Te\n4 8 16\ndirect\n0.750000 0.762676 0.327772 Ba\n0.750000 0.262676 0.172228 Ba\n0.250000 0.737324 0.827771 Ba\n0.250000 0.237324 0.672228 Ba\n0.250000 0.580401 0.096480 Sc\n0.750000 0.419599 0.903520 Sc\n0.250000 0.056009 0.890365 Sc\n0.750000 0.919599 0.596480 Sc\n0.750000 0.943991 0.109635 Sc\n0.250000 0.556009 0.609635 Sc\n0.750000 0.443991 0.390365 Sc\n0.250000 0.080401 0.403520 Sc\n0.250000 0.878141 0.473729 Te\n0.750000 0.121859 0.526271 Te\n0.250000 0.378141 0.026271 Te\n0.750000 0.621859 0.973729 Te\n0.250000 0.797014 0.148997 Te\n0.750000 0.202986 0.851003 Te\n0.250000 0.297014 0.351003 Te\n0.250000 0.588149 0.426350 Te\n0.750000 0.411851 0.573650 Te\n0.750000 0.911851 0.926349 Te\n0.250000 0.971645 0.715533 Te\n0.750000 0.028355 0.284467 Te\n0.250000 0.471645 0.784467 Te\n0.750000 0.528355 0.215533 Te\n0.750000 0.702986 0.648997 Te\n0.250000 0.088149 0.073650 Te\n",
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"formula_full": "Ba4 Sc8 Te16",
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{
"id": "jvasp-28368",
"created_at": "2022-09-04T14:36:06.111776Z",
"updated_at": "2022-09-04T14:36:06.111805Z",
"structure_string": "Zr1 Te2\n1.0\n3.983975 0.000005 -0.000050\n-1.991983 3.450216 -0.000000\n-0.000111 -0.000064 6.736285\nZr Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.666654 0.333328 0.733828 Te\n0.333350 0.666676 0.266173 Te\n",
"nsites": 3,
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"elements": [
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"density": 6.21260028783438,
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"volume": 92.5941729639848,
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"formula_full": "Zr1 Te2",
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{
"id": "jvasp-3294",
"created_at": "2022-09-04T14:36:06.111084Z",
"updated_at": "2022-09-04T14:36:06.111111Z",
"structure_string": "K3 Cu3 As2\n1.0\n5.352376 0.015647 5.389036\n2.231543 4.865017 5.389036\n0.024312 0.015647 7.595331\nK Cu As\n3 3 2\ndirect\n0.089122 0.089123 0.089122 K\n0.910877 0.910879 0.910878 K\n0.500000 0.500001 0.500000 K\n0.500000 0.500001 0.000000 Cu\n-0.000001 0.500001 0.500000 Cu\n0.500000 0.000001 0.500000 Cu\n0.749262 0.749264 0.749263 As\n0.250737 0.250738 0.250737 As\n",
"nsites": 8,
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"formula_full": "K3 Cu3 As2",
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{
"id": "jvasp-22622",
"created_at": "2022-09-04T14:36:06.110281Z",
"updated_at": "2022-09-04T14:36:06.110306Z",
"structure_string": "Al1 Fe1 F5\n1.0\n3.277706 -0.000000 1.205347\n1.334605 4.716507 1.430018\n-0.017163 0.034658 5.105885\nAl Fe F\n1 1 5\ndirect\n0.500002 0.500000 0.500001 Al\n0.000000 0.000000 0.000000 Fe\n0.500002 0.805218 0.194783 F\n0.500001 0.194783 0.805218 F\n0.743039 0.256962 0.256963 F\n0.256964 0.743039 0.743038 F\n0.000001 0.500000 0.500000 F\n",
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{
"id": "jvasp-107900",
"created_at": "2022-09-04T14:36:06.109109Z",
"updated_at": "2022-09-04T14:36:06.109126Z",
"structure_string": "Ca1 Tb1 Pd2\n1.0\n4.283860 -0.000000 2.473288\n1.427953 4.038862 2.473288\n-0.000000 -0.000000 4.946576\nTb Ca Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500001 Ca\n0.749999 0.750000 0.750002 Pd\n0.250000 0.250000 0.250001 Pd\n",
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{
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"created_at": "2022-09-04T14:36:06.106538Z",
"updated_at": "2022-09-04T14:36:06.106548Z",
"structure_string": "Rb2 Fe2 S4\n1.0\n5.229002 -0.003410 -1.051171\n-1.968447 5.671173 -3.034273\n-0.010024 -0.024738 6.726299\nRb Fe S\n2 2 4\ndirect\n0.750000 0.644346 0.355654 Rb\n0.250000 0.355653 0.644346 Rb\n0.249999 0.999383 0.000617 Fe\n0.750000 0.000616 0.999383 Fe\n0.407061 0.919979 0.711704 S\n0.092938 0.288296 0.080020 S\n0.907062 0.711703 0.919980 S\n0.592938 0.080020 0.288297 S\n",
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"volume": 198.91684196398288,
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"formula_full": "Rb2 Fe2 S4",
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"formula_anonymous": "ABC2",
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"spacegroup": 15
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{
"id": "jvasp-108193",
"created_at": "2022-09-04T14:36:06.106150Z",
"updated_at": "2022-09-04T14:36:06.106176Z",
"structure_string": "Li1 Fe2 O3\n1.0\n2.983813 -0.001601 0.001245\n-1.490488 2.587091 0.012317\n-0.003028 -0.027119 7.330519\nLi Fe O\n1 2 3\ndirect\n0.000012 -0.000005 0.500005 Li\n0.666246 0.332502 0.822729 Fe\n0.333743 0.667501 0.177263 Fe\n-0.000048 -0.000005 0.000001 O\n0.332938 0.665920 0.675840 O\n0.667084 0.334086 0.324162 O\n",
"nsites": 6,
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"elements": [
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"volume": 56.570741468967704,
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"formula_full": "Li1 Fe2 O3",
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{
"id": "jvasp-64757",
"created_at": "2022-09-04T14:36:06.102572Z",
"updated_at": "2022-09-04T14:36:06.102592Z",
"structure_string": "Ba1 Zr4 Tl1\n1.0\n-0.000000 4.312214 4.312214\n4.312214 -0.000000 4.312214\n4.312214 4.312214 -0.000000\nBa Zr Tl\n1 4 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.872792 0.375736 0.375736 Zr\n0.375736 0.375736 0.872792 Zr\n0.375736 0.872792 0.375736 Zr\n0.375736 0.375736 0.375736 Zr\n0.000000 0.000000 0.000000 Tl\n",
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{
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"created_at": "2022-09-04T14:36:06.101019Z",
"updated_at": "2022-09-04T14:36:06.101037Z",
"structure_string": "Li2 Mn1 Co3 O8\n1.0\n5.701830 -0.000000 -0.031040\n-0.000000 5.676938 0.000000\n2.678009 2.838469 4.057675\nLi Mn Co O\n2 1 3 8\ndirect\n0.500000 0.500000 0.500001 Li\n0.500000 -0.000000 0.500001 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 -0.000000 Co\n-0.000000 0.500000 0.500001 Co\n-0.000000 -0.000000 0.500001 Co\n0.206016 0.733582 0.030609 O\n0.206016 0.235810 0.030609 O\n0.206911 0.732021 0.535959 O\n0.213154 0.234117 0.531767 O\n0.786846 0.765883 0.468234 O\n0.793089 0.267979 0.464043 O\n0.793984 0.764190 0.969392 O\n0.793984 0.266418 0.969392 O\n",
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{
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"created_at": "2022-09-04T14:36:06.099016Z",
"updated_at": "2022-09-04T14:36:06.099036Z",
"structure_string": "K1 Sc2 Be1\n1.0\n3.554994 0.000000 -0.000000\n0.000000 3.554994 0.000000\n-0.000000 0.000000 8.632089\nK Sc Be\n1 2 1\ndirect\n0.499999 0.499999 0.706606 K\n0.000000 0.000000 0.089015 Sc\n0.499999 0.499999 0.302714 Sc\n0.000000 0.000000 0.401664 Be\n",
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{
"id": "jvasp-105871",
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"structure_string": "Yb1 Lu1 Hg2\n1.0\n4.466994 0.000000 2.579020\n1.488998 4.211522 2.579020\n0.000000 0.000000 5.158041\nYb Lu Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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}