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{
"id": "jvasp-48434",
"created_at": "2022-09-04T14:36:01.610427Z",
"updated_at": "2022-09-04T14:36:01.610448Z",
"structure_string": "V4 O4 F8\n1.0\n0.000000 5.189698 0.050483\n4.895377 0.000000 0.000000\n0.000000 -0.420633 -7.390078\nV O F\n4 4 8\ndirect\n0.500001 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.294281 0.204717 0.543856 O\n0.705720 0.204717 0.956145 O\n0.294281 0.795283 0.043856 O\n0.705720 0.795283 0.456145 O\n0.000000 0.128042 0.250000 F\n0.191767 0.307335 0.925279 F\n0.808234 0.307335 0.574722 F\n0.500000 0.375481 0.250000 F\n0.500001 0.624520 0.750000 F\n0.191767 0.692666 0.425279 F\n0.808234 0.692666 0.074722 F\n0.000000 0.871958 0.750000 F\n",
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{
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"structure_string": "Li2 Fe4 O2 F10\n1.0\n8.785104 -0.017496 1.436223\n-7.509800 4.558647 1.436223\n-0.000167 -0.000594 5.288120\nLi Fe O F\n2 4 2 10\ndirect\n0.453843 0.546157 0.499999 Li\n0.220774 0.779226 -0.000001 Li\n0.963495 0.036504 0.500000 Fe\n0.620669 0.379331 0.500000 Fe\n0.288311 0.711690 0.499999 Fe\n0.042922 0.957079 -0.000001 Fe\n0.273116 0.193768 0.551120 O\n0.806232 0.726884 0.448879 O\n0.628841 0.868418 0.499050 F\n0.965545 0.554945 0.464575 F\n0.131583 0.371160 0.500948 F\n0.088008 0.507386 0.904617 F\n0.445055 0.034455 0.535424 F\n0.193661 0.266633 0.048548 F\n0.395634 0.138871 0.949562 F\n0.492615 0.911993 0.095381 F\n0.861129 0.604366 0.050437 F\n0.733367 0.806339 0.951450 F\n",
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{
"id": "jvasp-104120",
"created_at": "2022-09-04T14:36:53.696214Z",
"updated_at": "2022-09-04T14:36:53.696246Z",
"structure_string": "H6 C11 S2 O1\n1.0\n3.814562 0.015314 0.024982\n1.455455 6.343471 2.066416\n-0.589235 -0.320522 9.595124\nH C S O\n6 11 2 1\ndirect\n0.922187 0.180550 0.200188 H\n0.530109 0.114269 0.807601 H\n0.364536 0.284515 0.528790 H\n0.096522 0.886463 0.177055 H\n0.245620 0.733707 0.974296 H\n0.791522 0.328581 0.404129 H\n0.890045 0.418837 0.310760 C\n0.962800 0.334308 0.196182 C\n0.876590 0.698866 0.434805 C\n0.940489 0.617641 0.307040 C\n0.095236 0.446206 0.077281 C\n0.188834 0.397590 0.837694 C\n0.133315 0.648351 0.066006 C\n0.029749 0.560581 0.573538 C\n0.264215 0.361912 0.609075 C\n0.354906 0.268709 0.757871 C\n0.050540 0.733537 0.180964 C\n0.620324 0.937844 0.415247 S\n0.925468 0.636410 0.731031 S\n0.223898 0.328629 0.983203 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "H6 C11 S2 O1",
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"formula_anonymous": "AB2C6D11",
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{
"id": "jvasp-46403",
"created_at": "2022-09-04T14:38:10.760045Z",
"updated_at": "2022-09-04T14:38:10.760082Z",
"structure_string": "Li1 Sb1 Te2 W1 O12\n1.0\n5.084708 0.003518 0.001537\n-0.004477 5.332048 -0.048297\n-0.021744 -0.457611 7.357129\nLi Sb Te W O\n1 1 2 1 12\ndirect\n0.998716 0.578382 0.715288 Li\n0.499301 0.500071 0.491329 Sb\n0.503904 0.507095 -0.000941 Te\n0.000447 0.003702 0.496480 Te\n0.001711 0.012926 0.004065 W\n0.694572 0.193485 0.940042 O\n0.821232 0.314707 0.569521 O\n0.193329 0.310945 0.058447 O\n0.637448 0.505743 0.241295 O\n0.364408 0.496926 0.753068 O\n0.166121 0.679261 0.443874 O\n0.875381 0.005828 0.246634 O\n0.303087 0.811583 0.057746 O\n0.112019 -0.009880 0.752415 O\n0.316804 0.173300 0.431374 O\n0.812186 0.690332 0.933859 O\n0.699338 0.811201 0.572704 O\n",
"nsites": 17,
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"elements": [
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"W",
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],
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"density": 6.328287481376859,
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"formula_full": "Li1 Sb1 Te2 W1 O12",
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"spacegroup": 1
},
{
"id": "jvasp-109513",
"created_at": "2022-09-04T14:38:20.510771Z",
"updated_at": "2022-09-04T14:38:20.510788Z",
"structure_string": "Co3 Ir1\n1.0\n3.606402 0.000000 0.000000\n0.000000 3.606402 0.000000\n0.000000 0.000000 3.606402\nCo Ir\n3 1\ndirect\n-0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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],
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"volume": 46.90535266691304,
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"spacegroup": 221
},
{
"id": "jvasp-71688",
"created_at": "2022-09-04T14:36:09.383346Z",
"updated_at": "2022-09-04T14:36:09.383384Z",
"structure_string": "Be1 Cu2 Rh1\n1.0\n-1.721177 1.721177 3.958315\n1.721177 -1.721177 3.958315\n1.721177 1.721177 -3.958315\nBe Cu Rh\n1 2 1\ndirect\n0.750001 0.250000 0.500001 Be\n0.000000 0.000000 0.000000 Cu\n0.499999 0.499999 0.000000 Cu\n0.250000 0.750001 0.500001 Rh\n",
"nsites": 4,
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],
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},
{
"id": "jvasp-9534",
"created_at": "2022-09-04T14:37:20.222246Z",
"updated_at": "2022-09-04T14:37:20.222262Z",
"structure_string": "Mg2 Mn2 F8\n1.0\n5.051845 0.013404 -0.049373\n-0.013486 5.052157 -0.011589\n-2.465113 -2.519880 5.543233\nMg Mn F\n2 2 8\ndirect\n0.282960 0.279520 0.566146 Mg\n0.716509 0.713029 0.433208 Mg\n0.030686 0.527265 0.061545 Mn\n0.468824 -0.034634 -0.062194 Mn\n0.767294 0.351937 0.173697 F\n0.580363 0.017500 0.654014 F\n0.073425 0.629399 0.654054 F\n0.181367 0.228763 0.825668 F\n0.406273 0.814627 0.173692 F\n0.366636 0.415615 0.345319 F\n0.978510 0.922583 0.345334 F\n0.644043 0.589763 0.825666 F\n",
"nsites": 12,
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"volume": 140.71563142545628,
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"formula_full": "Mg2 Mn2 F8",
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"formula_anonymous": "ABC4",
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{
"id": "jvasp-118607",
"created_at": "2022-09-04T14:38:51.294956Z",
"updated_at": "2022-09-04T14:38:51.294967Z",
"structure_string": "Li1 Zn1 O1\n1.0\n0.000000 2.600662 2.600662\n2.600662 -0.000000 2.600662\n2.600662 2.600662 0.000000\nLi Zn O\n1 1 1\ndirect\n0.499999 0.499999 0.499999 Li\n0.000000 0.000000 0.000000 Zn\n0.249999 0.249999 0.249999 O\n",
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{
"id": "jvasp-8605",
"created_at": "2022-09-04T14:37:05.475819Z",
"updated_at": "2022-09-04T14:37:05.475846Z",
"structure_string": "Li1 Nd2 H1 O3\n1.0\n3.379156 0.000000 -0.894376\n-0.264655 3.543249 -0.999927\n0.005319 0.010992 6.850897\nLi Nd H O\n1 2 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.364110 0.364104 0.728218 Nd\n0.635892 0.635896 0.271782 Nd\n0.500001 0.000000 -0.000000 H\n0.000001 0.500000 -0.000000 O\n0.823971 0.823967 0.647935 O\n0.176032 0.176032 0.352064 O\n",
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"volume": 82.08369779354058,
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"spacegroup": 71
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{
"id": "jvasp-9792",
"created_at": "2022-09-04T14:37:15.507391Z",
"updated_at": "2022-09-04T14:37:15.507416Z",
"structure_string": "Ca2 Ti2 Si2 O10\n1.0\n5.324764 0.003569 -1.330239\n-1.900160 4.974185 -1.330239\n-0.000728 -0.001058 7.082264\nCa Ti Si O\n2 2 2 10\ndirect\n0.170308 0.829690 0.749999 Ca\n0.829690 0.170309 0.249999 Ca\n0.499999 0.499999 0.499999 Ti\n0.500000 0.500000 -0.000000 Ti\n0.181120 0.818879 0.249999 Si\n0.818879 0.181120 0.749999 Si\n0.184971 0.609541 0.382913 O\n0.390458 0.815028 0.117086 O\n0.815027 0.390458 0.617086 O\n0.609541 0.184971 0.882913 O\n0.879585 0.750559 0.087968 O\n0.249440 0.120414 0.412030 O\n0.429227 0.570772 0.749999 O\n0.570772 0.429227 0.249999 O\n0.750559 0.879585 0.587968 O\n0.120414 0.249440 0.912030 O\n",
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{
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"created_at": "2022-09-04T14:37:30.312115Z",
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"structure_string": "Ca4 Ti4 Si4 O20\n1.0\n0.000000 6.601762 -0.018750\n8.769483 0.000000 0.000000\n0.000000 -2.873795 -6.473185\nCa Ti Si O\n4 4 4 20\ndirect\n0.249997 0.920295 0.749911 Ca\n0.249996 0.579705 0.249911 Ca\n0.750004 0.420295 0.750088 Ca\n0.750003 0.079705 0.250088 Ca\n0.250006 0.250043 0.499903 Ti\n0.749994 0.749956 0.500096 Ti\n0.250006 0.249956 0.999903 Ti\n0.749994 0.750043 0.000096 Ti\n0.750009 0.431130 0.250011 Si\n0.249991 0.931129 0.249988 Si\n0.750009 0.068870 0.750011 Si\n0.249991 0.568870 0.749988 Si\n0.065063 0.685471 0.587946 O\n0.434917 0.814525 0.412032 O\n0.565083 0.314525 0.087968 O\n0.250000 0.179229 0.749983 O\n0.750000 0.679229 0.750016 O\n0.750000 0.820771 0.250016 O\n0.250000 0.320771 0.249983 O\n0.934937 0.185472 0.912053 O\n0.065063 0.814528 0.087946 O\n0.147241 0.037726 0.382895 O\n0.352749 0.462286 0.617075 O\n0.647251 0.962286 0.882924 O\n0.647251 0.537714 0.382925 O\n0.352749 0.037714 0.117075 O\n0.434917 0.685474 0.912032 O\n0.852758 0.537726 0.117104 O\n0.852759 0.962274 0.617104 O\n0.147242 0.462274 0.882895 O\n0.934937 0.314528 0.412053 O\n0.565083 0.185475 0.587967 O\n",
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"formula_full": "Ca4 Ti4 Si4 O20",
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{
"id": "jvasp-46366",
"created_at": "2022-09-04T14:38:08.355417Z",
"updated_at": "2022-09-04T14:38:08.355436Z",
"structure_string": "Sm4 Mn4 O14\n1.0\n0.000000 5.052541 5.052541\n5.052541 0.000000 5.052541\n5.052541 5.052541 0.000000\nSm Mn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.924811 0.325189 0.924811 O\n0.625000 0.625000 0.625000 O\n0.325189 0.325189 0.924811 O\n0.924811 0.924811 0.325189 O\n0.325189 0.924811 0.325189 O\n0.075189 0.674811 0.075189 O\n0.075189 0.075189 0.674811 O\n0.375000 0.375000 0.375000 O\n0.674811 0.674811 0.075189 O\n0.075189 0.674811 0.674811 O\n0.924811 0.325189 0.325189 O\n0.674811 0.075189 0.075189 O\n0.674811 0.075189 0.674811 O\n0.325189 0.924811 0.924811 O\n",
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],
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"volume": 257.96425678524713,
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"formula_full": "Sm4 Mn4 O14",
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"formula_anonymous": "A2B2C7",
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}
]
}