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{
"id": "jvasp-122533",
"created_at": "2022-09-04T14:38:51.047151Z",
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.032920 -0.000000 0.000000\n0.000000 6.630192 0.000000\n-0.000000 -0.000000 10.301114\nLi Fe Si O\n4 4 4 16\ndirect\n0.244900 0.003671 0.153452 Li\n0.744900 0.503670 0.346548 Li\n0.244900 0.496329 0.653452 Li\n0.744900 0.996329 0.846548 Li\n0.247486 0.504407 0.169348 Fe\n0.747486 0.004407 0.330652 Fe\n0.247486 0.995592 0.669348 Fe\n0.747486 0.495592 0.830651 Fe\n0.249279 0.739111 0.910226 Si\n0.749279 0.239111 0.589774 Si\n0.249279 0.760889 0.410226 Si\n0.749279 0.260889 0.089774 Si\n0.131990 0.945230 0.841754 O\n0.115869 0.544574 0.834605 O\n0.615869 0.044574 0.665394 O\n0.631990 0.445230 0.658245 O\n0.072630 0.232017 0.616058 O\n0.183700 0.762199 0.566003 O\n0.683700 0.237800 0.433996 O\n0.072630 0.267983 0.116058 O\n0.131990 0.554770 0.341754 O\n0.115869 0.955426 0.334605 O\n0.615869 0.455426 0.165395 O\n0.631990 0.054770 0.158246 O\n0.572630 0.732017 0.883942 O\n0.183700 0.737800 0.066003 O\n0.572630 0.767983 0.383942 O\n0.683700 0.262200 0.933996 O\n",
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{
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"structure_string": "K4 V4 O4 F16\n1.0\n0.000000 5.482749 -0.023283\n13.503203 0.000000 0.000000\n0.000000 -0.539139 -5.435059\nK V O F\n4 4 4 16\ndirect\n0.493396 0.882093 0.268580 K\n0.993396 0.617907 0.268580 K\n0.506604 0.117907 0.731420 K\n0.006604 0.382093 0.731420 K\n0.484410 0.644597 0.795624 V\n0.984411 0.855403 0.795623 V\n0.515589 0.355403 0.204376 V\n0.015589 0.144597 0.204376 V\n0.792487 0.080174 0.290464 O\n0.207513 0.919825 0.709536 O\n0.292486 0.419825 0.290464 O\n0.707513 0.580174 0.709536 O\n0.659021 0.754679 0.931292 F\n0.219854 0.564548 0.714901 F\n0.719854 0.935452 0.714900 F\n0.159021 0.745320 0.931292 F\n0.780146 0.435452 0.285099 F\n0.977092 0.894328 0.113779 F\n0.393184 0.719439 0.525339 F\n0.280146 0.064548 0.285099 F\n0.022908 0.105671 0.886221 F\n0.606816 0.280561 0.474661 F\n0.893184 0.780561 0.525339 F\n0.340979 0.245320 0.068708 F\n0.106816 0.219439 0.474661 F\n0.522908 0.394328 0.886220 F\n0.840979 0.254679 0.068708 F\n0.477092 0.605671 0.113779 F\n",
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"formula_full": "K4 V4 O4 F16",
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{
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"created_at": "2022-09-04T14:37:30.010166Z",
"updated_at": "2022-09-04T14:37:30.010186Z",
"structure_string": "Li2 V2 O2 F8\n1.0\n0.000000 4.078577 -0.000970\n9.511135 0.000000 0.000000\n0.000000 -2.040056 -4.740477\nLi V O F\n2 2 2 8\ndirect\n0.745111 0.508791 0.988215 Li\n0.254889 0.008792 0.011785 Li\n0.848914 0.258738 0.499266 V\n0.151086 0.758738 0.500734 V\n0.757007 0.758719 0.500813 O\n0.242993 0.258720 0.499187 O\n0.627737 0.123161 0.236961 F\n0.624130 0.390054 0.226326 F\n0.896923 0.127423 0.772188 F\n0.890087 0.394347 0.761525 F\n0.109913 0.894346 0.238475 F\n0.103077 0.627423 0.227813 F\n0.375871 0.890054 0.773675 F\n0.372263 0.623161 0.763039 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.7064641092584987,
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"volume": 183.91091408139414,
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"formula_full": "Li2 V2 O2 F8",
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{
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"created_at": "2022-09-04T14:37:48.291363Z",
"updated_at": "2022-09-04T14:37:48.291382Z",
"structure_string": "K2 Y2 Si2 S8\n1.0\n0.000000 6.398444 -0.019695\n6.591049 0.000000 0.000000\n0.000000 -2.649828 -8.091114\nK Y Si S\n2 2 2 8\ndirect\n0.730603 0.979211 0.935228 K\n0.269396 0.479211 0.064771 K\n0.230228 0.497696 0.551004 Y\n0.769771 0.997696 0.448995 Y\n0.781776 0.462268 0.678927 Si\n0.218223 0.962268 0.321072 Si\n0.585104 0.462754 0.837330 S\n0.024208 0.227259 0.724647 S\n0.981841 0.728780 0.706828 S\n0.420897 0.909034 0.568989 S\n0.579102 0.409034 0.431010 S\n0.018157 0.228780 0.293171 S\n0.975791 0.727259 0.275352 S\n0.414895 0.962754 0.162669 S\n",
"nsites": 14,
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{
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"created_at": "2022-09-04T14:38:12.872620Z",
"updated_at": "2022-09-04T14:38:12.872648Z",
"structure_string": "In1 Cu1 Ge1 S4\n1.0\n5.026793 0.043496 -4.028562\n-1.132208 4.897820 -4.028562\n-0.034282 -0.043496 6.441799\nIn Cu Ge S\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Ge\n0.373916 0.369749 0.469804 S\n0.899944 0.904113 0.530196 S\n0.630250 0.100056 0.004168 S\n0.095888 0.626083 0.995832 S\n",
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],
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"volume": 157.1667998303774,
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"formula_full": "In1 Cu1 Ge1 S4",
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},
{
"id": "jvasp-117045",
"created_at": "2022-09-04T14:38:47.266491Z",
"updated_at": "2022-09-04T14:38:47.266511Z",
"structure_string": "Hf2 Cr2 Cu2 S8\n1.0\n6.236140 0.011289 -3.524390\n-2.102886 5.866814 -3.531184\n-0.024748 -0.011289 7.163110\nHf Cr Cu S\n2 2 2 8\ndirect\n0.249951 0.750000 -0.000048 Hf\n0.250048 0.250000 0.500048 Hf\n0.249999 0.750006 0.500006 Cr\n0.749999 0.749993 -0.000006 Cr\n0.880855 0.130855 0.750000 Cu\n0.619145 0.369145 0.250000 Cu\n0.501309 0.979498 0.978200 S\n0.010639 0.507904 0.502684 S\n0.501297 0.523109 0.521799 S\n0.505219 0.507955 0.997315 S\n0.998702 0.520501 0.021811 S\n0.994779 0.992095 0.002736 S\n0.998689 0.976890 0.478188 S\n0.489360 -0.007956 0.497264 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.365236329034419,
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"volume": 261.3985616148076,
"volume_molar": 11.24413523218503,
"formula_full": "Hf2 Cr2 Cu2 S8",
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{
"id": "jvasp-118971",
"created_at": "2022-09-04T14:38:50.670890Z",
"updated_at": "2022-09-04T14:38:50.670916Z",
"structure_string": "K2 Gd2 Ge2 S8\n1.0\n6.680460 0.000000 0.000000\n-0.000000 6.237253 1.949195\n-0.000000 0.091642 8.551302\nK Gd Ge S\n2 2 2 8\ndirect\n0.493764 0.261686 0.936993 K\n0.993764 0.738313 0.063006 K\n0.507523 0.230683 0.446785 Gd\n0.007523 0.769316 0.553215 Gd\n0.973264 0.219931 0.680128 Ge\n0.473264 0.780068 0.319872 Ge\n0.409687 0.568614 0.575772 S\n0.909686 0.431385 0.424228 S\n0.970300 0.421472 0.844588 S\n0.470300 0.578527 0.155412 S\n0.245890 0.012444 0.709432 S\n0.745890 0.987556 0.290567 S\n0.232573 0.030842 0.274487 S\n0.732573 0.969157 0.725513 S\n",
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"formula_full": "K2 Gd2 Ge2 S8",
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{
"id": "jvasp-120655",
"created_at": "2022-09-04T14:38:48.065325Z",
"updated_at": "2022-09-04T14:38:48.065348Z",
"structure_string": "Ca2 Nd2 Cr2 O8\n1.0\n6.521770 -0.032391 0.000000\n-4.301942 4.901819 0.000000\n-0.000000 -0.000000 5.549277\nCa Nd Cr O\n2 2 2 8\ndirect\n0.604298 0.395702 0.485603 Ca\n0.395702 0.604298 0.985603 Ca\n0.888673 0.111328 0.515458 Nd\n0.111328 0.888673 0.015458 Nd\n0.250928 0.749072 0.501405 Cr\n0.749072 0.250928 0.001405 Cr\n0.482058 0.024534 0.746411 O\n0.517943 0.975467 0.246411 O\n0.024534 0.482058 0.246411 O\n0.975467 0.517943 0.746411 O\n0.417207 0.582794 0.559975 O\n0.079529 0.920472 0.444737 O\n0.582794 0.417207 0.059975 O\n0.920472 0.079528 0.944737 O\n",
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],
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"formula_full": "Ca2 Nd2 Cr2 O8",
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{
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"created_at": "2022-09-04T14:36:00.477832Z",
"updated_at": "2022-09-04T14:36:00.477856Z",
"structure_string": "Sr1 Nd1 Fe1 O4\n1.0\n3.702602 0.112792 -5.881257\n-0.213443 3.698165 -5.881257\n-0.103268 -0.112792 6.948941\nSr Nd Fe O\n1 1 1 4\ndirect\n0.643605 0.643605 0.000000 Sr\n0.357692 0.357692 0.000000 Nd\n0.000552 0.000552 0.000000 Fe\n0.833398 0.833398 0.000000 O\n0.177025 0.177025 0.000000 O\n0.993864 0.493865 0.499999 O\n0.493865 0.993865 0.500001 O\n",
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"formula_full": "Sr1 Nd1 Fe1 O4",
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{
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"created_at": "2022-09-04T14:37:10.258477Z",
"updated_at": "2022-09-04T14:37:10.258497Z",
"structure_string": "K2 Tb2 Ge2 S8\n1.0\n0.000000 6.507711 0.019635\n6.669362 0.000000 0.000000\n0.000000 -2.614400 -8.140995\nTb K Ge S\n2 2 2 8\ndirect\n0.229570 0.363853 0.552256 Tb\n0.770429 0.863853 0.447743 Tb\n0.738220 0.877127 0.937123 K\n0.261779 0.377127 0.062876 K\n0.220696 0.897332 0.321114 Ge\n0.779304 0.397332 0.678885 Ge\n0.031919 0.637642 0.723356 S\n0.423353 0.900697 0.157176 S\n0.565992 0.464290 0.424193 S\n0.434007 0.964290 0.575806 S\n0.576647 0.400697 0.842823 S\n0.011693 0.624789 0.292680 S\n0.968080 0.137642 0.276643 S\n0.988307 0.124789 0.707319 S\n",
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"spacegroup": 4
},
{
"id": "jvasp-50110",
"created_at": "2022-09-04T14:36:59.179077Z",
"updated_at": "2022-09-04T14:36:59.179086Z",
"structure_string": "Li4 Cu4 Te4 O16\n1.0\n6.147920 0.000000 0.000000\n0.000000 6.147920 -0.000000\n-0.000000 0.000000 8.630531\nLi Cu Te O\n4 4 4 16\ndirect\n0.000000 0.206175 0.000000 Li\n0.000000 0.793825 0.500000 Li\n0.206175 0.000000 0.250000 Li\n0.793825 0.000000 0.750000 Li\n0.248741 0.248741 0.625000 Cu\n0.248741 0.751259 0.875000 Cu\n0.751259 0.248741 0.375000 Cu\n0.751259 0.751259 0.125000 Cu\n0.776861 0.500000 0.750000 Te\n0.500000 0.776861 0.500000 Te\n0.500000 0.223139 0.000000 Te\n0.223139 0.500000 0.250000 Te\n0.736660 0.978346 0.502585 O\n0.736660 0.021654 0.997415 O\n0.733702 0.482777 0.984079 O\n0.733702 0.517223 0.515920 O\n0.517223 0.733702 0.734079 O\n0.517223 0.266298 0.765920 O\n0.482777 0.733702 0.265920 O\n0.021654 0.736660 0.252585 O\n0.266298 0.517223 0.484079 O\n0.266298 0.482777 0.015920 O\n0.263340 0.978346 0.497415 O\n0.263340 0.021654 0.002585 O\n0.978346 0.263340 0.752585 O\n0.021654 0.263340 0.247415 O\n0.482777 0.266298 0.234080 O\n0.978346 0.736660 0.747415 O\n",
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],
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"formula_full": "Li4 Cu4 Te4 O16",
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{
"id": "jvasp-48234",
"created_at": "2022-09-04T14:37:40.707352Z",
"updated_at": "2022-09-04T14:37:40.707378Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.737054 0.000000 0.000000\n0.000000 5.707988 0.000000\n0.000000 0.000000 10.074709\nLi Cr Si O\n4 4 4 16\ndirect\n-0.000012 0.256415 0.500080 Li\n0.500011 0.256415 0.000080 Li\n0.499988 0.756415 0.999920 Li\n0.000012 0.756415 0.499920 Li\n0.001876 0.006551 0.231961 Cr\n0.498123 0.006551 0.731961 Cr\n0.501876 0.506551 0.268039 Cr\n-0.001876 0.506551 0.768039 Cr\n0.941225 0.006549 0.907926 Si\n0.558774 0.006549 0.407926 Si\n0.441225 0.506549 0.592074 Si\n0.058774 0.506549 0.092074 Si\n0.777582 0.226776 0.828002 O\n0.782657 0.506536 0.598883 O\n0.717341 0.506536 0.098883 O\n0.722416 0.226776 0.328002 O\n0.722433 0.786312 0.328011 O\n0.690134 0.006554 0.558081 O\n0.309865 0.506554 0.441919 O\n0.222433 0.286312 0.171989 O\n0.277583 0.726776 0.671998 O\n0.282658 0.006536 0.901117 O\n0.217342 0.006536 0.401117 O\n0.222417 0.726776 0.171998 O\n0.777566 0.786312 0.828011 O\n0.190135 0.506554 0.941920 O\n0.277566 0.286312 0.671989 O\n0.809865 0.006554 0.058081 O\n",
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],
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"volume": 272.4105340647817,
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"formula_full": "Li4 Cr4 Si4 O16",
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"formula_anonymous": "ABCD4",
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}
]
}