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{
"id": "jvasp-12535",
"created_at": "2022-09-04T14:38:10.946337Z",
"updated_at": "2022-09-04T14:38:10.946367Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.238563 -0.047501\n7.365834 0.000000 0.000000\n0.000000 -2.908304 -8.498867\nK Zn Br\n4 2 8\ndirect\n0.230612 0.750000 0.429380 K\n0.769388 0.250000 0.570620 K\n0.283072 0.750000 0.948663 K\n0.716928 0.250000 0.051337 K\n0.718092 0.750000 0.796728 Zn\n0.281908 0.250000 0.203272 Zn\n0.899851 0.750000 0.075590 Br\n0.100149 0.250000 0.924410 Br\n0.916857 0.750000 0.624831 Br\n0.083143 0.250000 0.375169 Br\n0.493440 0.005715 0.736570 Br\n0.506561 0.505715 0.263430 Br\n0.506561 0.994284 0.263430 Br\n0.493440 0.494284 0.736570 Br\n",
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{
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"updated_at": "2022-09-04T14:38:10.948756Z",
"structure_string": "Na12 Mn2 S8\n1.0\n4.474089 -7.749349 0.000000\n4.474089 7.749349 -0.000000\n0.000000 -0.000000 6.917682\nNa Mn S\n12 2 8\ndirect\n0.531668 0.063336 0.367474 Na\n0.063336 0.531668 0.867474 Na\n0.936665 0.468332 0.367474 Na\n0.531668 0.468332 0.367474 Na\n0.854235 0.145765 0.036917 Na\n0.708470 0.854235 0.536917 Na\n0.468332 0.936665 0.867474 Na\n0.854235 0.708470 0.036917 Na\n0.291530 0.145765 0.036917 Na\n0.145765 0.854235 0.536917 Na\n0.468332 0.531668 0.867474 Na\n0.145765 0.291530 0.536917 Na\n0.666667 0.333333 0.750918 Mn\n0.333333 0.666667 0.250918 Mn\n0.813537 0.627074 0.641936 S\n0.186463 0.372926 0.141936 S\n0.627074 0.813537 0.141936 S\n0.333333 0.666667 0.597599 S\n0.666667 0.333333 0.097599 S\n0.186463 0.813537 0.141936 S\n0.813537 0.186463 0.641936 S\n0.372926 0.186463 0.641936 S\n",
"nsites": 22,
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"formula_full": "Na12 Mn2 S8",
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{
"id": "jvasp-10251",
"created_at": "2022-09-04T14:38:10.951033Z",
"updated_at": "2022-09-04T14:38:10.951065Z",
"structure_string": "K4 S2 O6\n1.0\n2.982046 -5.165055 -0.000000\n2.982046 5.165055 -0.000000\n0.000000 0.000000 6.895519\nK S O\n4 2 6\ndirect\n0.666668 0.333334 0.672309 K\n0.333334 0.666668 0.327691 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.666668 0.333334 0.175933 S\n0.333334 0.666668 0.824067 S\n0.197239 0.394478 0.733767 O\n0.605524 0.802763 0.733767 O\n0.197239 0.802762 0.733767 O\n0.802762 0.197239 0.266233 O\n0.802763 0.605524 0.266233 O\n0.394478 0.197239 0.266233 O\n",
"nsites": 12,
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],
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"volume": 212.4155195228921,
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"formula_full": "K4 S2 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 164
},
{
"id": "jvasp-28951",
"created_at": "2022-09-04T14:38:10.952944Z",
"updated_at": "2022-09-04T14:38:10.952968Z",
"structure_string": "Mo2 W2 Se8\n1.0\n3.327482 0.000006 0.000001\n-1.663736 2.881708 -0.000028\n0.000013 -0.000314 35.258607\nMo W Se\n2 2 8\ndirect\n0.333307 0.666616 0.094787 Mo\n0.666692 0.333387 0.656671 Mo\n0.333323 0.666645 0.469498 W\n0.666676 0.333358 0.281960 W\n0.333347 0.666696 0.329676 Se\n0.333361 0.666723 0.704081 Se\n0.666638 0.333280 0.047377 Se\n0.666652 0.333307 0.421782 Se\n0.666646 0.333298 0.142254 Se\n0.666663 0.333330 0.517217 Se\n0.333336 0.666673 0.234241 Se\n0.333353 0.666705 0.609204 Se\n",
"nsites": 12,
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"elements": [
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"formula_anonymous": "ABC4",
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{
"id": "jvasp-36979",
"created_at": "2022-09-04T14:38:10.959781Z",
"updated_at": "2022-09-04T14:38:10.959805Z",
"structure_string": "Na2 Mo2 O6\n1.0\n-4.736243 0.000000 2.724550\n-3.151778 4.463348 0.000000\n-4.734243 0.001413 -2.750889\nNa Mo O\n2 2 6\ndirect\n0.255712 0.255712 0.232864 Na\n0.755712 0.755712 0.732864 Na\n0.005700 0.005699 0.982901 Mo\n0.505700 0.505700 0.482901 Mo\n0.711184 0.800212 0.232913 O\n0.255690 0.711185 0.232913 O\n0.800211 0.255691 0.232913 O\n0.755690 0.300212 0.732913 O\n0.300212 0.211184 0.732913 O\n0.211184 0.755691 0.732913 O\n",
"nsites": 10,
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"elements": [
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"formula_full": "Na2 Mo2 O6",
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{
"id": "jvasp-44457",
"created_at": "2022-09-04T14:38:10.961258Z",
"updated_at": "2022-09-04T14:38:10.961292Z",
"structure_string": "Na6 Mn2 Si2 C2 O14\n1.0\n0.000000 5.213041 -0.046256\n6.414646 0.000000 0.000000\n0.000000 -0.164957 -9.144013\nNa Mn Si C O\n6 2 2 2 14\ndirect\n0.219832 0.750000 0.096357 Na\n0.740556 0.998107 0.260576 Na\n0.740556 0.501894 0.260576 Na\n0.259443 0.498107 0.739424 Na\n0.259443 0.001893 0.739424 Na\n0.780167 0.250000 0.903643 Na\n0.216215 0.250000 0.354720 Mn\n0.783784 0.750000 0.645280 Mn\n0.687249 0.250000 0.572316 Si\n0.312751 0.750000 0.427684 Si\n0.282729 0.250000 0.054260 C\n0.717270 0.750000 0.945740 C\n0.487400 0.750000 0.894328 O\n0.749379 0.047230 0.679458 O\n0.749379 0.452771 0.679458 O\n0.370667 0.250000 0.542056 O\n0.160806 0.750000 0.580847 O\n0.839193 0.250000 0.419153 O\n0.764969 0.750000 0.084606 O\n0.250620 0.547230 0.320542 O\n0.250620 0.952771 0.320542 O\n0.512599 0.250000 0.105672 O\n0.086457 0.250000 0.143782 O\n0.913542 0.750000 0.856218 O\n0.629332 0.750000 0.457944 O\n0.235030 0.250000 0.915394 O\n",
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],
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"formula_full": "Na6 Mn2 Si2 C2 O14",
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{
"id": "jvasp-46047",
"created_at": "2022-09-04T14:38:10.965304Z",
"updated_at": "2022-09-04T14:38:10.965329Z",
"structure_string": "Li8 B4 O10\n1.0\n4.883961 0.043999 -0.033915\n1.875201 6.656542 -0.106514\n2.383953 2.839550 5.845890\nLi B O\n8 4 10\ndirect\n0.976204 0.425695 0.204204 Li\n0.511292 0.686341 0.974895 Li\n0.793659 0.329342 0.663020 Li\n0.015360 0.031184 0.306696 Li\n0.984639 0.968816 0.693304 Li\n0.206341 0.670657 0.336980 Li\n0.488708 0.313659 0.025105 Li\n0.023795 0.574305 0.795795 Li\n0.883794 0.860942 0.083273 B\n0.453083 0.275153 0.467332 B\n0.116206 0.139058 0.916727 B\n0.546916 0.724847 0.532668 B\n0.212204 0.228698 0.660160 O\n0.741087 0.201547 0.483832 O\n0.787796 0.771302 0.339840 O\n0.133949 0.277029 0.006952 O\n0.625221 0.586499 0.734613 O\n0.791316 0.102608 0.962623 O\n0.208684 0.897392 0.037376 O\n0.374778 0.413500 0.265386 O\n0.866051 0.722971 0.993048 O\n0.258912 0.798453 0.516168 O\n",
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"density_atomic": 0.1149468185076093,
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"formula_full": "Li8 B4 O10",
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{
"id": "jvasp-38029",
"created_at": "2022-09-04T14:38:10.967204Z",
"updated_at": "2022-09-04T14:38:10.967226Z",
"structure_string": "Sn2 Cl2 F2\n1.0\n4.031116 0.000000 0.000000\n0.000000 4.031116 0.000000\n0.000000 0.000000 7.301208\nSn Cl F\n2 2 2\ndirect\n0.500000 0.000000 0.796302 Sn\n0.000000 0.500000 0.203698 Sn\n0.000000 0.500000 0.650599 Cl\n0.500000 0.000000 0.349402 Cl\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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{
"id": "jvasp-46046",
"created_at": "2022-09-04T14:38:10.970055Z",
"updated_at": "2022-09-04T14:38:10.970080Z",
"structure_string": "Li8 B4 O10\n1.0\n4.717293 3.507913 -0.009923\n-4.717293 3.507913 0.009923\n-1.938695 0.000000 5.927642\nLi B O\n8 4 10\ndirect\n0.666689 0.928482 0.729129 Li\n0.340089 0.615828 0.503592 Li\n0.071517 0.333310 0.229129 Li\n0.384171 0.659909 0.003593 Li\n0.615827 0.340090 0.996407 Li\n0.928481 0.666689 0.770871 Li\n0.659909 0.384171 0.496407 Li\n0.333310 0.071518 0.270871 Li\n0.946154 0.761041 0.146907 B\n0.238958 0.053845 0.646907 B\n0.053844 0.238959 0.853092 B\n0.761041 0.946155 0.353092 B\n0.843938 0.313059 0.809592 O\n0.313058 0.843939 0.690408 O\n0.156060 0.686941 0.190408 O\n0.265461 0.323657 0.991423 O\n0.044289 0.044290 0.750000 O\n0.676342 0.734538 0.491423 O\n0.323656 0.265462 0.508577 O\n0.955710 0.955710 0.250000 O\n0.734538 0.676342 0.008578 O\n0.686940 0.156061 0.309592 O\n",
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{
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"created_at": "2022-09-04T14:38:10.975435Z",
"updated_at": "2022-09-04T14:38:10.975455Z",
"structure_string": "U2 Cl6\n1.0\n3.709382 -6.424838 -0.000000\n3.709382 6.424837 0.000000\n0.000000 -0.000000 4.234404\nU Cl\n2 6\ndirect\n0.666667 0.333333 0.250000 U\n0.333333 0.666667 0.749999 U\n0.615910 0.915207 0.250000 Cl\n0.915207 0.299297 0.749999 Cl\n0.384090 0.084792 0.749999 Cl\n0.084792 0.700703 0.250000 Cl\n0.299297 0.384090 0.250000 Cl\n0.700702 0.615910 0.749999 Cl\n",
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{
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"structure_string": "Ba2 Sm1 U1 O6\n1.0\n5.439486 -0.000000 3.140489\n1.813162 5.128397 3.140489\n-0.000000 -0.000000 6.280978\nBa Sm U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 U\n0.758050 0.241951 0.241951 O\n0.241950 0.758050 0.758050 O\n0.241950 0.758050 0.241951 O\n0.758050 0.241951 0.758049 O\n0.241951 0.241951 0.758050 O\n0.758049 0.758050 0.241951 O\n",
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{
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"created_at": "2022-09-04T14:38:10.979662Z",
"updated_at": "2022-09-04T14:38:10.979687Z",
"structure_string": "Na2 Fe2 As2\n1.0\n3.921808 0.000000 0.000000\n-0.000000 3.921808 0.000000\n-0.000000 0.000000 6.805521\nNa Fe As\n2 2 2\ndirect\n0.500000 0.000000 0.348646 Na\n0.000000 0.500000 0.651353 Na\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.189958 As\n0.500000 0.000000 0.810042 As\n",
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]
}