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{
"id": "jvasp-28764",
"created_at": "2022-09-04T14:37:29.504553Z",
"updated_at": "2022-09-04T14:37:29.504585Z",
"structure_string": "Mo3 W1 Se2 S6\n1.0\n3.223413 0.000000 -0.000003\n-1.611707 2.791569 -0.000004\n-0.000031 -0.000087 34.035989\nMo W Se S\n3 1 2 6\ndirect\n0.333314 0.666639 0.096798 Mo\n0.333331 0.666664 0.468448 Mo\n0.666670 0.333340 0.279222 Mo\n0.666682 0.333357 0.658443 W\n0.666656 0.333319 0.418186 Se\n0.666674 0.333348 0.518710 Se\n0.333330 0.666659 0.324968 S\n0.333346 0.666683 0.704384 S\n0.666643 0.333299 0.051106 S\n0.666654 0.333319 0.142531 S\n0.333339 0.666680 0.233498 S\n0.333347 0.666688 0.612451 S\n",
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{
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"structure_string": "Li1 Al1 As2 O7\n1.0\n4.641631 -0.005335 -0.732735\n-0.986977 5.031370 -1.004519\n-0.009398 0.004129 5.224733\nLi Al As O\n1 1 2 7\ndirect\n0.499999 0.246078 0.753922 Li\n0.499999 0.621361 0.378639 Al\n0.905283 0.179559 0.250405 As\n0.094717 0.749594 0.820441 As\n0.651662 0.357758 0.146090 O\n0.769350 0.544811 0.659582 O\n0.231878 0.628383 0.079073 O\n0.000000 0.062379 0.937621 O\n0.230648 0.340417 0.455190 O\n0.768120 0.920927 0.371616 O\n0.348336 0.853910 0.642242 O\n",
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{
"id": "jvasp-58270",
"created_at": "2022-09-04T14:37:18.816548Z",
"updated_at": "2022-09-04T14:37:18.816579Z",
"structure_string": "Li2 Ti2 Si4 O12\n1.0\n5.140040 0.011702 1.349932\n1.507486 6.356445 0.789669\n0.001168 0.118806 6.579239\nLi Ti Si O\n2 2 4 12\ndirect\n0.750000 0.267028 0.732973 Li\n0.250000 0.732973 0.267027 Li\n0.250000 0.086824 0.913176 Ti\n0.750000 0.913177 0.086824 Ti\n0.221393 0.204050 0.391429 Si\n0.278608 0.608572 0.795950 Si\n0.778608 0.795951 0.608571 Si\n0.721393 0.391429 0.204049 Si\n0.169700 0.110747 0.634565 O\n0.330302 0.365436 0.889254 O\n0.425603 0.364361 0.344701 O\n0.074398 0.655300 0.635639 O\n0.836880 0.215746 0.026333 O\n0.574398 0.635640 0.655299 O\n0.163120 0.784255 0.973667 O\n0.336880 0.026333 0.215745 O\n0.669700 0.634565 0.110746 O\n0.830301 0.889254 0.365435 O\n0.925603 0.344701 0.364361 O\n0.663121 0.973668 0.784254 O\n",
"nsites": 20,
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"elements": [
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],
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},
{
"id": "jvasp-10882",
"created_at": "2022-09-04T14:37:10.192349Z",
"updated_at": "2022-09-04T14:37:10.192366Z",
"structure_string": "Rb2 Ta2 Cu4 Se8\n1.0\n5.492417 0.000000 -1.632860\n-0.000000 7.752893 0.000000\n-0.001897 -0.000000 10.047416\nRb Ta Cu Se\n2 2 4 8\ndirect\n0.481915 0.250000 0.365657 Rb\n0.116258 0.750000 0.634343 Rb\n0.435987 0.250000 0.782833 Ta\n0.653154 0.750000 0.217168 Ta\n0.562491 0.500000 0.000000 Cu\n0.562491 0.000000 0.000000 Cu\n0.151244 0.750000 0.214111 Cu\n0.937134 0.250000 0.785889 Cu\n0.087129 0.250000 0.579315 Se\n0.299874 0.750000 0.006795 Se\n0.899114 0.006816 0.215753 Se\n0.683361 0.993184 0.784247 Se\n0.899114 0.493184 0.215753 Se\n0.683361 0.506816 0.784247 Se\n0.293079 0.250000 0.993205 Se\n0.507815 0.750000 0.420686 Se\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.03739923196572504,
"volume": 427.81627212728284,
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{
"id": "jvasp-11206",
"created_at": "2022-09-04T14:37:09.202985Z",
"updated_at": "2022-09-04T14:37:09.202994Z",
"structure_string": "Rb4 V2 Ag2 Se8\n1.0\n5.819176 -0.000000 1.458017\n2.909588 6.848725 0.729008\n0.020318 0.000000 12.260542\nRb V Ag Se\n4 2 2 8\ndirect\n0.942878 0.750001 0.114245 Rb\n0.307123 0.750001 0.385756 Rb\n0.692878 0.250000 0.614244 Rb\n0.057123 0.250000 0.885755 Rb\n0.875001 0.250000 0.250000 V\n0.125000 0.750001 0.750000 V\n0.375000 0.250000 0.250000 Ag\n0.625001 0.750001 0.750000 Ag\n0.074983 0.547772 0.633879 Se\n0.756635 0.952229 0.866121 Se\n0.622755 0.452229 0.133880 Se\n0.708863 0.047771 0.366121 Se\n0.377246 0.547772 0.866120 Se\n0.291138 0.952229 0.633880 Se\n0.243366 0.047771 0.133880 Se\n0.925018 0.452229 0.366121 Se\n",
"nsites": 16,
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],
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"density_atomic": 0.03275815664574403,
"volume": 488.427971482905,
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"formula_full": "Rb4 V2 Ag2 Se8",
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{
"id": "jvasp-57845",
"created_at": "2022-09-04T14:37:18.803595Z",
"updated_at": "2022-09-04T14:37:18.803622Z",
"structure_string": "Na4 Zn2 Si4 O12\n1.0\n5.712424 -0.051724 -0.165853\n-2.331699 5.215136 -0.165853\n0.064938 0.099180 9.980392\nNa Zn Si O\n4 2 4 12\ndirect\n0.387335 0.741593 0.105401 Na\n0.258408 0.612666 0.394599 Na\n0.612665 0.258408 0.894599 Na\n0.741592 0.387336 0.605401 Na\n0.728909 0.271092 0.250000 Zn\n0.271091 0.728910 0.750000 Zn\n0.167278 0.138941 0.137983 Si\n0.832722 0.861061 0.862017 Si\n0.138941 0.167278 0.637983 Si\n0.861059 0.832723 0.362017 Si\n0.091352 0.367536 0.192323 O\n0.908648 0.632465 0.807677 O\n0.000000 -0.000000 0.500000 O\n0.367536 0.091353 0.692323 O\n0.470844 0.229229 0.107647 O\n0.091966 0.908035 0.250000 O\n0.229229 0.470844 0.607647 O\n0.632464 0.908649 0.307678 O\n0.770771 0.529157 0.392353 O\n0.908034 0.091967 0.750000 O\n0.529156 0.770772 0.892353 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.07424609021691563,
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"formula_full": "Na4 Zn2 Si4 O12",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-57559",
"created_at": "2022-09-04T14:37:18.783449Z",
"updated_at": "2022-09-04T14:37:18.783475Z",
"structure_string": "Pr6 Cu2 Sn2 S14\n1.0\n5.119045 -8.866447 -0.000000\n5.119045 8.866447 -0.000000\n-0.000000 -0.000000 6.075723\nPr Cu Sn S\n6 2 2 14\ndirect\n0.779058 0.642686 0.261773 Pr\n0.863629 0.220943 0.261773 Pr\n0.136371 0.779058 0.761773 Pr\n0.357314 0.136371 0.261773 Pr\n0.642687 0.863630 0.761773 Pr\n0.220943 0.357314 0.761773 Pr\n0.000000 0.000000 0.715461 Cu\n0.000000 0.000000 0.215462 Cu\n0.666668 0.333333 0.835190 Sn\n0.333333 0.666668 0.335190 Sn\n0.087604 0.515562 0.505419 S\n0.155397 0.254800 0.229870 S\n0.333333 0.666668 0.944362 S\n0.900597 0.155397 0.729869 S\n0.745201 0.900598 0.229870 S\n0.254800 0.099403 0.729869 S\n0.572042 0.087604 0.005420 S\n0.844604 0.745201 0.729869 S\n0.666668 0.333333 0.444362 S\n0.484439 0.572042 0.505419 S\n0.427959 0.912397 0.505419 S\n0.099403 0.844604 0.229870 S\n0.912397 0.484439 0.005420 S\n0.515562 0.427959 0.005420 S\n",
"nsites": 24,
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"density_atomic": 0.04351557342029543,
"volume": 551.5266860485981,
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"formula_full": "Pr6 Cu2 Sn2 S14",
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},
{
"id": "jvasp-59788",
"created_at": "2022-09-04T14:37:28.968398Z",
"updated_at": "2022-09-04T14:37:28.968426Z",
"structure_string": "Nd1 Cu3 Ru4 O12\n1.0\n6.121678 -0.000000 -2.164340\n-3.060839 5.301528 -2.164340\n-0.000000 -0.000000 6.493020\nNd Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.171881 0.867681 0.695801 O\n0.132319 0.304199 0.828119 O\n0.695801 0.171881 0.867681 O\n0.523920 0.695801 0.828119 O\n0.828119 0.132319 0.304199 O\n0.867681 0.695801 0.171881 O\n0.476081 0.304199 0.171881 O\n0.171881 0.476081 0.304199 O\n0.695801 0.828119 0.523919 O\n0.304199 0.828119 0.132319 O\n0.304199 0.171881 0.476081 O\n0.828119 0.523920 0.695801 O\n",
"nsites": 20,
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],
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"density": 7.337561746905203,
"density_atomic": 0.0949099432237652,
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},
{
"id": "jvasp-54819",
"created_at": "2022-09-04T14:37:29.772866Z",
"updated_at": "2022-09-04T14:37:29.772889Z",
"structure_string": "Sr2 Li6 Mn2 N6\n1.0\n5.328629 -0.000033 4.801361\n2.136658 4.881493 4.801361\n-0.000051 -0.000033 7.172681\nSr Li Mn N\n2 6 2 6\ndirect\n0.662684 0.662684 0.662683 Sr\n0.337317 0.337317 0.337316 Sr\n0.105563 0.523918 0.763394 Li\n0.763394 0.105563 0.523917 Li\n0.476082 0.236606 0.894437 Li\n0.523919 0.763394 0.105562 Li\n0.236606 0.894437 0.476081 Li\n0.894438 0.476082 0.236605 Li\n0.932557 0.932557 0.932555 Mn\n0.067444 0.067444 0.067444 Mn\n0.794626 0.382246 0.094884 N\n0.905116 0.205375 0.617753 N\n0.205375 0.617754 0.905115 N\n0.617755 0.905115 0.205374 N\n0.094885 0.794625 0.382245 N\n0.382246 0.094885 0.794625 N\n",
"nsites": 16,
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"elements": [
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],
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"volume": 186.57558332535746,
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"formula_full": "Sr2 Li6 Mn2 N6",
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},
{
"id": "jvasp-10562",
"created_at": "2022-09-04T14:37:18.782066Z",
"updated_at": "2022-09-04T14:37:18.782093Z",
"structure_string": "Rb4 Nb2 Ag2 Se8\n1.0\n5.916516 0.000000 1.479737\n2.958258 6.940000 0.739868\n0.023371 0.000000 12.474591\nRb Nb Ag Se\n4 2 2 8\ndirect\n0.806416 0.750000 0.387170 Rb\n0.193585 0.250000 0.612830 Rb\n0.443585 0.750000 0.112831 Rb\n0.556415 0.250000 0.887170 Rb\n0.375000 0.250000 0.250000 Nb\n0.625000 0.750000 0.750000 Nb\n0.875001 0.250000 0.250000 Ag\n0.125000 0.750000 0.750000 Ag\n0.759608 0.040746 0.131659 Se\n0.567988 0.540747 0.631659 Se\n0.891266 0.540747 0.868342 Se\n0.800355 0.959254 0.631659 Se\n0.432013 0.459254 0.368342 Se\n0.199646 0.040746 0.368342 Se\n0.108734 0.459254 0.131659 Se\n0.240393 0.959254 0.868342 Se\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.03125155964070097,
"volume": 511.9744481220113,
"volume_molar": 19.269888700712936,
"formula_full": "Rb4 Nb2 Ag2 Se8",
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"spacegroup": 70
},
{
"id": "jvasp-55008",
"created_at": "2022-09-04T14:37:30.360196Z",
"updated_at": "2022-09-04T14:37:30.360213Z",
"structure_string": "K2 Ti2 P2 Se10\n1.0\n6.553757 0.005552 -0.848917\n-0.360892 6.851276 -2.741332\n0.010767 -0.008414 9.933503\nK Ti P Se\n2 2 2 10\ndirect\n0.764954 0.268117 0.536232 K\n0.235047 0.731884 0.463768 K\n0.000000 0.723927 0.000000 Ti\n0.000000 0.276073 0.000000 Ti\n0.214419 0.137942 0.275882 P\n0.785582 0.862059 0.724118 P\n0.117588 0.914417 0.828834 Se\n0.187897 0.438223 0.876443 Se\n0.660597 0.156368 0.827703 Se\n0.882413 0.085584 0.171166 Se\n0.339404 0.843633 0.172297 Se\n0.660597 0.671336 0.827703 Se\n0.812104 0.561778 0.123557 Se\n0.257722 0.257260 0.514517 Se\n0.339404 0.328665 0.172297 Se\n0.742280 0.742741 0.485483 Se\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.818394375842844,
"density_atomic": 0.03587775556131045,
"volume": 445.958777233377,
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"formula_full": "K2 Ti2 P2 Se10",
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},
{
"id": "jvasp-42384",
"created_at": "2022-09-04T14:37:28.853551Z",
"updated_at": "2022-09-04T14:37:28.853586Z",
"structure_string": "Li3 Mn2 P4 O14\n1.0\n4.924840 0.060859 -0.014370\n2.227712 6.669572 0.021676\n0.004012 0.110838 8.112020\nLi Mn P O\n3 2 4 14\ndirect\n0.167517 0.332922 0.145832 Li\n0.285406 0.905466 0.832064 Li\n0.823369 0.656896 0.635165 Li\n0.212867 0.277753 0.494395 Mn\n0.801344 0.730334 0.013873 Mn\n0.395803 0.474860 0.812234 P\n0.215367 0.920163 0.224002 P\n0.797036 0.089693 0.694017 P\n0.598323 0.516288 0.321472 P\n0.806888 0.461664 0.469693 O\n0.750780 0.489545 0.156585 O\n0.550115 0.631928 0.803023 O\n0.370453 0.927496 0.059867 O\n0.436100 0.755010 0.347071 O\n0.632937 0.253855 0.829116 O\n0.202775 0.496586 0.960911 O\n0.365207 0.415279 0.324898 O\n0.227879 0.479931 0.650768 O\n0.870409 0.886294 0.786613 O\n0.155106 0.120491 0.311668 O\n0.089385 0.119922 0.662418 O\n0.606199 0.105137 0.544349 O\n0.950611 0.860012 0.200282 O\n",
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"elements": [
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],
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"volume": 265.3372848094115,
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"formula_full": "Li3 Mn2 P4 O14",
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}
]
}