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{
"id": "jvasp-91383",
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"structure_string": "Ti2 Sn12 F32\n1.0\n7.552883 0.000000 0.000000\n-3.776441 9.012771 -0.068152\n0.000000 -0.002712 11.089981\nTi Sn F\n2 12 32\ndirect\n0.338017 0.000000 0.750000 Ti\n0.661983 0.000000 0.250000 Ti\n0.113139 0.417262 0.175528 Sn\n0.894766 0.141095 0.892017 Sn\n0.753672 0.858905 0.607983 Sn\n0.246327 0.141095 0.392017 Sn\n0.521269 0.293971 0.039313 Sn\n0.105234 0.858905 0.107984 Sn\n0.478731 0.706029 0.960687 Sn\n0.772702 0.293971 0.539313 Sn\n0.304122 0.417262 0.675528 Sn\n0.886861 0.582738 0.824472 Sn\n0.695878 0.582738 0.324472 Sn\n0.227298 0.706029 0.460687 Sn\n0.411309 0.857279 0.221064 F\n0.129064 0.257502 0.011192 F\n0.128438 0.257502 0.511192 F\n0.870936 0.742498 0.988808 F\n0.554028 0.142721 0.278937 F\n0.445972 0.857279 0.721063 F\n0.314520 0.944487 0.914568 F\n0.090802 0.855869 0.714838 F\n0.234933 0.144131 0.785162 F\n0.909198 0.144131 0.285162 F\n0.765067 0.855869 0.214838 F\n0.370031 0.055513 0.585432 F\n0.871562 0.742498 0.488808 F\n0.588691 0.142721 0.778936 F\n0.719705 0.445147 0.160732 F\n0.505007 0.319760 0.458162 F\n0.280294 0.554853 0.839268 F\n0.725443 0.445148 0.660732 F\n0.814753 0.319760 0.958162 F\n0.494993 0.680240 0.541838 F\n0.185247 0.680240 0.041838 F\n0.629968 0.944487 0.414568 F\n0.592224 0.472506 0.905461 F\n0.119718 0.527494 0.594538 F\n0.407776 0.527494 0.094539 F\n0.880282 0.472506 0.405462 F\n0.003241 0.300355 0.746067 F\n0.702886 0.699645 0.753933 F\n0.996759 0.699645 0.253933 F\n0.297114 0.300355 0.246067 F\n0.274557 0.554853 0.339268 F\n0.685480 0.055513 0.085432 F\n",
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{
"id": "jvasp-97399",
"created_at": "2022-09-04T14:36:13.477099Z",
"updated_at": "2022-09-04T14:36:13.477130Z",
"structure_string": "Na2 Mo6 P6 O32\n1.0\n6.321393 0.050337 1.225051\n0.673977 7.384349 1.375802\n-0.012348 0.075095 12.881569\nNa Mo P O\n2 6 6 32\ndirect\n0.408679 0.692647 0.675112 Na\n0.591321 0.307353 0.324888 Na\n0.208029 0.214941 0.538236 Mo\n0.791970 0.785059 0.461764 Mo\n0.409678 0.746454 0.162015 Mo\n0.590321 0.253546 0.837985 Mo\n0.064965 0.206240 0.143777 Mo\n0.935035 0.793760 0.856223 Mo\n0.941929 0.515580 0.683935 P\n0.058071 0.484420 0.316065 P\n0.691646 0.148355 0.580320 P\n0.308353 0.851645 0.419680 P\n0.422677 0.837377 0.897876 P\n0.577322 0.162623 0.102124 P\n0.248771 0.806043 0.836369 O\n0.141599 0.977566 0.138516 O\n0.858400 0.022434 0.861484 O\n0.363439 0.235640 0.166134 O\n0.636560 0.764360 0.833866 O\n0.600068 0.576366 0.183154 O\n0.627090 0.173296 0.697532 O\n0.380710 0.728539 0.011903 O\n0.619290 0.271461 0.988097 O\n0.155002 0.610530 0.214122 O\n0.844997 0.389470 0.785877 O\n0.372910 0.826704 0.302468 O\n0.751228 0.193957 0.163630 O\n0.399931 0.423634 0.816845 O\n0.022046 0.673317 0.724651 O\n0.144684 0.417044 0.625162 O\n0.902693 0.683602 0.983156 O\n0.097306 0.316398 0.016843 O\n0.778255 0.586891 0.609778 O\n0.221744 0.413109 0.390222 O\n0.855316 0.582956 0.374838 O\n0.582168 0.958596 0.100194 O\n0.707047 0.942906 0.580466 O\n0.292952 0.057094 0.419534 O\n0.477377 0.745996 0.485653 O\n0.522623 0.254003 0.514346 O\n0.098380 0.772335 0.473327 O\n0.901620 0.227664 0.526673 O\n0.783695 0.969201 0.365408 O\n0.216305 0.030799 0.634591 O\n0.977953 0.326683 0.275349 O\n0.417831 0.041403 0.899806 O\n",
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{
"id": "jvasp-104038",
"created_at": "2022-09-04T14:37:05.736435Z",
"updated_at": "2022-09-04T14:37:05.736459Z",
"structure_string": "H20 C14 O12\n1.0\n6.515802 0.000000 -0.751459\n0.000000 5.231817 0.000000\n0.226283 0.000000 10.995253\nH C O\n20 14 12\ndirect\n0.503243 0.697163 0.282691 H\n0.275527 0.284584 0.410042 H\n0.724472 0.784585 0.589957 H\n0.674287 0.167712 0.554214 H\n0.325712 0.667712 0.445786 H\n0.286562 0.678274 0.020506 H\n0.713437 0.178273 0.979493 H\n0.541928 0.375573 0.058583 H\n0.350222 0.995057 0.072165 H\n0.649777 0.495056 0.927835 H\n0.458071 0.875573 0.941416 H\n0.089051 0.666860 0.257830 H\n0.955293 0.448777 0.834082 H\n0.044706 0.948777 0.165918 H\n0.982806 0.539630 0.616373 H\n0.017193 0.039630 0.383626 H\n0.193345 0.080790 0.589798 H\n0.806654 0.580790 0.410202 H\n0.496756 0.197163 0.717308 H\n0.910948 0.166860 0.742170 H\n0.974839 0.809405 0.223855 C\n0.321295 0.872007 -0.008655 C\n0.678705 0.372007 0.008655 C\n0.139884 0.977511 0.914771 C\n0.860115 0.477511 0.085229 C\n0.025160 0.309405 0.776145 C\n0.108733 0.444259 0.670635 C\n0.542204 0.833947 0.357748 C\n0.234949 0.283500 0.588691 C\n0.765050 0.783500 0.411309 C\n0.457795 0.333947 0.642252 C\n0.443110 0.598516 0.698488 C\n0.556889 0.098516 0.301511 C\n0.891266 0.944259 0.329365 C\n0.193003 0.183495 0.847985 O\n0.806997 0.683495 0.152014 O\n0.198274 0.385692 0.466768 O\n0.801725 0.885692 0.533232 O\n0.607191 0.338226 0.557617 O\n0.416317 0.249396 0.276551 O\n0.583682 0.749396 0.723448 O\n0.248548 0.653705 0.717625 O\n0.751451 0.153705 0.282375 O\n0.035272 0.396026 0.089252 O\n0.392808 0.838227 0.442382 O\n0.964728 0.896026 0.910747 O\n",
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"elements": [
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"density_atomic": 0.12243416310750123,
"volume": 375.7121283183884,
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"formula_full": "H20 C14 O12",
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},
{
"id": "jvasp-22856",
"created_at": "2022-09-04T14:37:32.173520Z",
"updated_at": "2022-09-04T14:37:32.173539Z",
"structure_string": "Be6 Cd8 Si6 Te2 O24\n1.0\n8.659008 -0.000000 -0.000000\n0.000000 8.659008 0.000000\n-0.000000 -0.000000 8.659008\nBe Cd Si Te O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.684066 0.684066 0.684066 Cd\n0.815934 0.184066 0.815934 Cd\n0.184066 0.815934 0.815934 Cd\n0.815934 0.815934 0.184066 Cd\n0.315934 0.315934 0.684066 Cd\n0.315934 0.684066 0.315934 Cd\n0.184066 0.184066 0.184066 Cd\n0.684066 0.315934 0.315934 Cd\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.354126 0.645744 0.063707 O\n0.354256 0.063707 0.645874 O\n0.063707 0.354126 0.645744 O\n0.063707 0.645874 0.354256 O\n0.645744 0.936294 0.645874 O\n0.936294 0.645874 0.645744 O\n0.645744 0.063707 0.354126 O\n0.354256 0.936294 0.354126 O\n0.936294 0.354126 0.354256 O\n0.145744 0.854126 0.563707 O\n0.854256 0.145874 0.563707 O\n0.854126 0.436294 0.854256 O\n0.563707 0.145744 0.854126 O\n0.145874 0.563707 0.854256 O\n0.145874 0.436294 0.145744 O\n0.354126 0.354256 0.936294 O\n0.145744 0.145874 0.436294 O\n0.854256 0.854126 0.436294 O\n0.563707 0.854256 0.145874 O\n0.436294 0.854256 0.854126 O\n0.854126 0.563707 0.145744 O\n0.645874 0.354256 0.063707 O\n0.436294 0.145744 0.145874 O\n0.645874 0.645744 0.936294 O\n",
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"density_atomic": 0.07085221128115808,
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"formula_full": "Be6 Cd8 Si6 Te2 O24",
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{
"id": "jvasp-22922",
"created_at": "2022-09-04T14:37:30.883792Z",
"updated_at": "2022-09-04T14:37:30.883809Z",
"structure_string": "Be6 Cd8 Si6 S2 O24\n1.0\n8.535075 -0.000000 0.000000\n0.000000 8.535075 0.000000\n0.000000 0.000000 8.535075\nBe Cd Si S O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.330039 0.330039 0.669961 Cd\n0.169961 0.169961 0.169961 Cd\n0.669961 0.669961 0.669961 Cd\n0.830039 0.169961 0.830039 Cd\n0.830039 0.830039 0.169961 Cd\n0.669961 0.330039 0.330039 Cd\n0.330039 0.669961 0.330039 Cd\n0.169961 0.830039 0.830039 Cd\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.356277 0.643434 0.072135 O\n0.356566 0.072135 0.643724 O\n0.072135 0.356277 0.643434 O\n0.072135 0.643724 0.356566 O\n0.643434 0.927866 0.643724 O\n0.927866 0.643724 0.643434 O\n0.643434 0.072135 0.356277 O\n0.356566 0.927866 0.356277 O\n0.927866 0.356277 0.356566 O\n0.143434 0.856277 0.572135 O\n0.856567 0.143723 0.572135 O\n0.856277 0.427865 0.856567 O\n0.572135 0.143434 0.856277 O\n0.143723 0.572135 0.856567 O\n0.143723 0.427865 0.143434 O\n0.356277 0.356566 0.927866 O\n0.143434 0.143723 0.427865 O\n0.856567 0.856277 0.427865 O\n0.572135 0.856567 0.143723 O\n0.427865 0.856567 0.856277 O\n0.856277 0.572135 0.143434 O\n0.643724 0.356566 0.072135 O\n0.427865 0.143434 0.143723 O\n0.643724 0.643434 0.927866 O\n",
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{
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"updated_at": "2022-09-04T14:37:33.215495Z",
"structure_string": "Li24 Al8 N16\n1.0\n7.719011 0.000000 -2.729083\n-3.859506 6.684860 -2.729083\n0.000000 0.000000 8.187248\nLi Al N\n24 8 16\ndirect\n0.988387 0.460180 0.225160 Li\n0.960179 0.971794 0.235021 Li\n0.725159 0.264979 0.236773 Li\n0.539819 0.774841 0.011613 Li\n0.488387 0.263227 0.528206 Li\n0.236773 0.725159 0.264979 Li\n0.774840 0.011613 0.539820 Li\n0.528206 0.488387 0.263227 Li\n0.263227 0.528206 0.488388 Li\n0.235020 0.960180 0.971794 Li\n0.264979 0.236773 0.725160 Li\n0.011612 0.539820 0.774841 Li\n0.971794 0.235021 0.960181 Li\n0.039820 0.028206 0.764979 Li\n0.735020 0.763227 0.274841 Li\n0.736773 0.471794 0.511613 Li\n0.471794 0.511613 0.736774 Li\n0.225159 0.988387 0.460180 Li\n0.764979 0.039820 0.028206 Li\n0.028206 0.764979 0.039820 Li\n0.460180 0.225159 0.988388 Li\n0.274840 0.735021 0.763227 Li\n0.763227 0.274841 0.735021 Li\n0.511612 0.736773 0.471794 Li\n0.231712 0.231712 0.231712 Al\n-0.000000 0.731712 0.500000 Al\n0.768288 0.768288 0.768289 Al\n0.268288 0.500000 0.000000 Al\n0.500000 0.000000 0.268288 Al\n-0.000000 0.268288 0.500000 Al\n0.731711 0.500000 0.000000 Al\n0.500000 0.000000 0.731712 Al\n0.468702 0.218702 0.250000 N\n0.968702 0.718702 0.250000 N\n-0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.250000 0.468702 0.218703 N\n0.031297 0.281298 0.750000 N\n0.000000 0.000000 0.000000 N\n0.750000 0.531298 0.781298 N\n0.218702 0.250000 0.468703 N\n0.718702 0.250000 0.968703 N\n0.531297 0.781298 0.750000 N\n0.781297 0.750000 0.531298 N\n0.249999 0.968702 0.718703 N\n0.750000 0.031298 0.281298 N\n0.281297 0.750000 0.031298 N\n",
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"formula_full": "Li24 Al8 N16",
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{
"id": "jvasp-24329",
"created_at": "2022-09-04T14:38:18.358583Z",
"updated_at": "2022-09-04T14:38:18.358591Z",
"structure_string": "K8 Zr4 Si8 O28\n1.0\n0.000000 9.629530 0.066493\n5.616510 0.000000 0.000000\n0.000000 -6.522249 -12.640156\nK Zr Si O\n8 4 8 28\ndirect\n0.039045 0.754378 0.428519 K\n0.525656 0.245890 0.407068 K\n0.960955 0.254378 0.071481 K\n0.039045 0.745622 0.928519 K\n0.960956 0.245622 0.571481 K\n0.474344 0.754110 0.592932 K\n0.474344 0.745890 0.092932 K\n0.525656 0.254110 0.907068 K\n0.766430 0.241265 0.773502 Zr\n0.233570 0.741265 0.726499 Zr\n0.233570 0.758735 0.226499 Zr\n0.766430 0.258735 0.273502 Zr\n0.333350 0.250061 0.113879 Si\n0.333350 0.249939 0.613879 Si\n0.666650 0.749939 0.886122 Si\n0.666650 0.750062 0.386122 Si\n0.180219 0.233811 0.870763 Si\n0.819782 0.766189 0.129237 Si\n0.819782 0.733811 0.629238 Si\n0.180219 0.266189 0.370763 Si\n0.324513 0.216822 0.494100 O\n0.478383 0.754049 0.305695 O\n0.215652 0.970666 0.836840 O\n0.206078 0.056379 0.301322 O\n0.784348 0.470666 0.663161 O\n0.987245 0.750360 0.127282 O\n0.987245 0.749640 0.627282 O\n0.675488 0.716822 0.005900 O\n0.784348 0.029334 0.163161 O\n0.215652 0.529334 0.336840 O\n0.793922 0.556379 0.198679 O\n0.521617 0.245951 0.694306 O\n0.521617 0.254049 0.194306 O\n0.012755 0.249640 0.872719 O\n0.757141 0.978649 0.368992 O\n0.248574 0.501782 0.613867 O\n0.324513 0.283178 0.994101 O\n0.478383 0.745951 0.805695 O\n0.012755 0.250360 0.372719 O\n0.242859 0.021351 0.631009 O\n0.751426 0.498218 0.386133 O\n0.757141 0.521351 0.868992 O\n0.248574 0.998218 0.113867 O\n0.242859 0.478649 0.131009 O\n0.751426 0.001782 0.886133 O\n0.675488 0.783178 0.505900 O\n0.793923 0.943621 0.698679 O\n0.206078 0.443621 0.801322 O\n",
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{
"id": "jvasp-24296",
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