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{
"id": "jvasp-13009",
"created_at": "2022-09-04T14:37:02.256807Z",
"updated_at": "2022-09-04T14:37:02.256833Z",
"structure_string": "Ti2 Se4 O12\n1.0\n0.000000 4.777029 -0.094528\n8.375137 0.000000 0.000000\n0.000000 -2.410280 -6.310055\nTi Se O\n2 4 12\ndirect\n0.500000 0.500000 0.500001 Ti\n0.500000 0.000000 0.000000 Ti\n0.126514 0.641391 0.828462 Se\n0.873487 0.141391 0.671539 Se\n0.873487 0.358609 0.171539 Se\n0.126514 0.858610 0.328462 Se\n0.239756 0.838607 0.830429 O\n0.760245 0.338607 0.669573 O\n0.760244 0.161393 0.169572 O\n0.239756 0.661393 0.330428 O\n0.394110 0.547179 0.753560 O\n0.829839 0.843263 0.095060 O\n0.170161 0.343263 0.404941 O\n0.605891 0.452822 0.246441 O\n0.829839 0.656737 0.595060 O\n0.170162 0.156737 0.904941 O\n0.605891 0.047179 0.746441 O\n0.394110 0.952822 0.253560 O\n",
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{
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"structure_string": "Se8 N8\n1.0\n6.227629 0.069179 -1.079161\n-1.169605 6.838723 -0.040668\n0.115078 0.038638 6.937077\nSe N\n8 8\ndirect\n0.558206 0.757316 0.383246 Se\n0.427476 0.240918 0.025211 Se\n0.058206 0.383246 0.757316 Se\n0.572524 0.759082 0.974789 Se\n0.441794 0.242684 0.616754 Se\n0.927476 0.025211 0.240918 Se\n0.941793 0.616754 0.242684 Se\n0.072523 0.974789 0.759082 Se\n0.250000 0.412597 0.587403 N\n0.269912 0.007810 0.592794 N\n0.749999 0.992486 0.007514 N\n0.250000 0.007514 0.992486 N\n0.750000 0.587403 0.412598 N\n0.230089 0.407206 0.992190 N\n0.769911 0.592794 0.007810 N\n0.730088 0.992190 0.407206 N\n",
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{
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"updated_at": "2022-09-04T14:36:16.222886Z",
"structure_string": "La2 Nb2 O8\n1.0\n-0.106052 0.000000 5.249102\n5.585903 -0.000000 -0.294635\n-2.739926 5.786858 -2.477234\nLa Nb O\n2 2 8\ndirect\n0.379400 0.129399 0.758800 La\n0.620601 0.870600 0.241201 La\n0.854116 0.604114 0.708230 Nb\n0.145886 0.395885 0.291771 Nb\n0.803437 0.142751 0.087553 O\n0.284116 0.444801 0.087553 O\n0.196564 0.857248 0.912447 O\n0.715885 0.555198 0.912447 O\n0.581951 0.771371 0.564652 O\n0.982702 0.293280 0.564652 O\n0.418050 0.228628 0.435348 O\n0.017299 0.706719 0.435348 O\n",
"nsites": 12,
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"volume": 169.49549666781078,
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"formula_full": "La2 Nb2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 15
},
{
"id": "jvasp-110931",
"created_at": "2022-09-04T14:38:37.499850Z",
"updated_at": "2022-09-04T14:38:37.499869Z",
"structure_string": "Ti4 Sb2\n1.0\n3.805917 0.002118 -6.902705\n-0.250340 3.797676 -6.902705\n-0.001982 -0.002118 7.882407\nTi Sb\n4 2\ndirect\n0.170278 0.170279 0.000001 Ti\n0.829722 0.829723 0.000003 Ti\n0.500001 0.000000 0.500001 Ti\n0.000000 0.500000 0.500001 Ti\n0.359221 0.359221 0.000001 Sb\n0.640780 0.640780 0.000002 Sb\n",
"nsites": 6,
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"volume": 113.82241992331336,
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"spacegroup": 139
},
{
"id": "jvasp-90431",
"created_at": "2022-09-04T14:35:56.341520Z",
"updated_at": "2022-09-04T14:35:56.341550Z",
"structure_string": "Mn2 O6\n1.0\n2.729703 -3.043444 2.328299\n2.729703 3.043444 -2.328299\n-2.729703 3.043444 2.328299\nMn O\n2 6\ndirect\n0.000000 0.499999 0.499999 Mn\n0.000000 0.000000 0.000000 Mn\n0.799093 0.749999 0.549093 O\n0.200907 0.250000 0.450907 O\n0.500000 0.121110 0.121111 O\n0.000000 0.378889 0.878889 O\n-0.000000 0.621110 0.121110 O\n0.500000 0.878888 0.878889 O\n",
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},
{
"id": "jvasp-30217",
"created_at": "2022-09-04T14:37:28.052751Z",
"updated_at": "2022-09-04T14:37:28.052778Z",
"structure_string": "Ga2 H10 N4 F4\n1.0\n-0.000000 5.909071 0.000000\n-5.422027 2.954535 -0.165196\n0.140043 0.000000 4.962544\nGa H N F\n2 10 4 4\ndirect\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.888656 0.222687 0.570030 H\n0.952037 0.390014 0.795043 H\n0.365325 0.269349 0.923232 H\n0.270883 0.458235 0.656164 H\n0.657950 0.390014 0.795043 H\n0.634675 0.730652 0.076766 H\n0.342050 0.609987 0.204956 H\n0.047964 0.609987 0.204956 H\n0.111344 0.777314 0.429969 H\n0.729117 0.541766 0.343835 H\n0.642025 0.715952 0.280066 N\n0.144560 0.710880 0.231360 N\n0.855440 0.289121 0.768638 N\n0.357975 0.284049 0.719932 N\n0.157906 0.157442 0.241453 F\n0.315348 0.842559 0.758545 F\n0.842094 0.842559 0.758545 F\n0.684652 0.157442 0.241453 F\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.1258978477773937,
"volume": 158.8589507531773,
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"formula_full": "Ga2 H10 N4 F4",
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"formula_anonymous": "AB2C2D5",
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"spacegroup": 12
},
{
"id": "jvasp-11308",
"created_at": "2022-09-04T14:36:43.244160Z",
"updated_at": "2022-09-04T14:36:43.244186Z",
"structure_string": "V3 Zn2 O8\n1.0\n4.825497 0.203734 -1.128976\n-0.846117 5.028783 -2.709006\n0.279310 -0.158764 5.772200\nV Zn O\n3 2 8\ndirect\n0.500000 -0.000002 -0.000001 V\n-0.000000 0.732424 -0.000000 V\n0.000000 0.267574 0.000000 V\n0.594812 0.713810 0.427619 Zn\n0.405188 0.286191 0.572381 Zn\n0.111638 0.391836 0.783671 O\n0.888361 0.608163 0.216327 O\n0.132908 0.901240 0.802480 O\n0.867092 0.098758 0.197518 O\n0.363646 0.347341 0.234572 O\n0.363646 0.887231 0.234572 O\n0.636354 0.112768 0.765427 O\n0.636353 0.652658 0.765426 O\n",
"nsites": 13,
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],
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"volume": 140.26993347485293,
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"formula_full": "V3 Zn2 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-26716",
"created_at": "2022-09-04T14:37:43.929167Z",
"updated_at": "2022-09-04T14:37:43.929174Z",
"structure_string": "Na4 Ti5 O12\n1.0\n2.676307 -4.635499 -0.000000\n2.676307 4.635499 0.000000\n0.000000 0.000000 9.594325\nNa Ti O\n4 5 12\ndirect\n0.666668 0.333334 0.388993 Na\n0.333334 0.666668 0.594365 Na\n0.000000 0.000000 0.803626 Na\n0.000000 0.000000 0.179827 Na\n0.333334 0.666668 0.963134 Ti\n0.000000 0.000000 0.491721 Ti\n0.333334 0.666668 0.274261 Ti\n0.666668 0.333334 0.020291 Ti\n0.666668 0.333334 0.709166 Ti\n0.332043 0.236261 0.613023 O\n0.572364 0.984226 0.114181 O\n0.095786 0.332047 0.370413 O\n0.667954 0.763741 0.370413 O\n0.015775 0.588138 0.114181 O\n0.588156 0.572374 0.869253 O\n0.763740 0.095783 0.613023 O\n0.984219 0.411846 0.869253 O\n0.411863 0.427638 0.114181 O\n0.427627 0.015782 0.869253 O\n0.904218 0.667959 0.613023 O\n0.236261 0.904215 0.370413 O\n",
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},
{
"id": "jvasp-13157",
"created_at": "2022-09-04T14:36:51.342124Z",
"updated_at": "2022-09-04T14:36:51.342152Z",
"structure_string": "Pr8 Se6 N4\n1.0\n6.507497 -0.019315 -0.014679\n-0.021884 8.132406 2.081127\n-0.031811 -0.010454 8.394431\nPr Se N\n8 6 4\ndirect\n0.969724 0.308248 0.942716 Pr\n0.030277 0.691754 0.057284 Pr\n0.469724 0.942717 0.308247 Pr\n0.929947 0.745102 0.584272 Pr\n0.570055 0.415728 0.254899 Pr\n0.070055 0.254900 0.415728 Pr\n0.429946 0.584273 0.745100 Pr\n0.530277 0.057284 0.691753 Pr\n0.465392 0.245453 0.984194 Se\n0.250001 0.596318 0.403683 Se\n0.534609 0.754549 0.015806 Se\n0.750001 0.403684 0.596317 Se\n0.965392 0.984195 0.245452 Se\n0.034609 0.015806 0.754548 Se\n0.914904 0.418336 0.170461 N\n0.414904 0.170462 0.418335 N\n0.085097 0.581665 0.829539 N\n0.585097 0.829540 0.581665 N\n",
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},
{
"id": "jvasp-87187",
"created_at": "2022-09-04T14:36:15.456151Z",
"updated_at": "2022-09-04T14:36:15.456174Z",
"structure_string": "Rb4 Fe4 P8 O28\n1.0\n7.511184 0.007102 0.000000\n-2.234084 8.025736 0.000000\n0.000000 0.000000 10.055144\nRb Fe P O\n4 4 8 28\ndirect\n0.816331 0.455193 0.811058 Rb\n0.816332 0.955193 0.688942 Rb\n0.183668 0.044807 0.311058 Rb\n0.183669 0.544807 0.188942 Rb\n0.764713 0.738361 0.098530 Fe\n0.235287 0.761639 0.598530 Fe\n0.235287 0.261639 0.901470 Fe\n0.764713 0.238361 0.401470 Fe\n0.862259 0.665794 0.407469 P\n0.137741 0.834206 0.907468 P\n0.862259 0.165794 0.092531 P\n0.137741 0.334206 0.592531 P\n0.438821 0.187289 0.635721 P\n0.438821 0.687290 0.864279 P\n0.561179 0.812711 0.364279 P\n0.561179 0.312711 0.135721 P\n0.364780 0.274123 0.080591 O\n0.635219 0.225877 0.580590 O\n0.635220 0.725878 0.919409 O\n0.364781 0.774123 0.419409 O\n0.912182 0.236266 0.232638 O\n0.087818 0.263734 0.732638 O\n0.554380 0.263508 0.283235 O\n0.659021 0.687380 0.443103 O\n0.445620 0.236492 0.783235 O\n0.445620 0.736492 0.716765 O\n0.554380 0.763508 0.216764 O\n-0.004744 0.273066 0.991830 O\n0.004744 0.226935 0.491830 O\n0.004745 0.726935 0.008171 O\n-0.004743 0.773066 0.508170 O\n0.679791 0.487519 0.104714 O\n0.912182 0.736267 0.267362 O\n0.320209 0.012481 0.604714 O\n0.679791 0.987520 0.395286 O\n0.848777 0.982029 0.082949 O\n0.151224 0.517971 0.582948 O\n0.151224 0.017971 0.917051 O\n0.848776 0.482029 0.417051 O\n0.659021 0.187380 0.056897 O\n0.340979 0.312620 0.556897 O\n0.340979 0.812620 0.943103 O\n0.320209 0.512481 0.895286 O\n0.087818 0.763734 0.767362 O\n",
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},
{
"id": "jvasp-112703",
"created_at": "2022-09-04T14:38:43.020795Z",
"updated_at": "2022-09-04T14:38:43.020816Z",
"structure_string": "Ba3 Ca1 Ta2 O9\n1.0\n5.942888 -0.000000 0.000000\n-2.971444 5.146692 0.000000\n-0.000000 -0.000000 7.333329\nBa Ca Ta O\n3 1 2 9\ndirect\n0.666667 0.333333 0.334094 Ba\n0.333334 0.666666 0.665906 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.832003 Ta\n0.333334 0.666666 0.167997 Ta\n0.176828 0.823172 0.313921 O\n0.823173 0.176827 0.686079 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.500000 -0.000000 O\n0.646346 0.823172 0.313921 O\n0.353655 0.176827 0.686079 O\n0.176827 0.353654 0.313921 O\n0.823173 0.646345 0.686079 O\n0.500000 0.000000 -0.000000 O\n",
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{
"id": "jvasp-99619",
"created_at": "2022-09-04T14:36:31.265080Z",
"updated_at": "2022-09-04T14:36:31.265108Z",
"structure_string": "La2 Mn1 Fe1 Se2 O3\n1.0\n4.075725 -0.000377 0.000129\n2.038142 8.999934 1.993034\n-0.000050 -0.000063 3.986068\nLa Mn Fe Se O\n2 1 1 2 3\ndirect\n0.680101 0.639749 0.680066 La\n0.319732 0.360274 0.319759 La\n0.000066 -0.000008 0.500063 Mn\n0.500055 -0.000005 0.000061 Fe\n0.091417 0.817248 0.091408 Se\n0.908641 0.182748 0.908651 Se\n0.500072 -0.000029 0.500068 O\n0.751575 0.496760 0.251589 O\n0.248335 0.503262 0.748334 O\n",
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"formula_full": "La2 Mn1 Fe1 Se2 O3",
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}
]
}