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{
"id": "jvasp-31193",
"created_at": "2022-09-04T14:38:35.794753Z",
"updated_at": "2022-09-04T14:38:35.794792Z",
"structure_string": "Mg2 I4 O12\n1.0\n0.000000 5.516847 0.001270\n5.034839 0.000000 0.000000\n0.000000 -0.051257 -9.492116\nMg I O\n2 4 12\ndirect\n0.765439 0.078713 0.754657 Mg\n0.234561 0.578713 0.245344 Mg\n0.733787 0.999511 0.099897 I\n0.266213 0.499511 0.900104 I\n0.261193 0.012630 0.567750 I\n0.738807 0.512630 0.432250 I\n0.982065 0.841063 0.622835 O\n0.017935 0.341063 0.377166 O\n0.088287 0.297279 0.775521 O\n0.150342 0.361848 0.066007 O\n0.340830 0.795665 0.419642 O\n0.551192 0.309096 0.894090 O\n0.448808 0.809096 0.105910 O\n0.659170 0.295665 0.580359 O\n0.849658 0.861848 0.933993 O\n0.911713 0.797279 0.224480 O\n0.465045 0.851195 0.696764 O\n0.534955 0.351195 0.303237 O\n",
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{
"id": "jvasp-119157",
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"updated_at": "2022-09-04T14:38:35.829306Z",
"structure_string": "Nd4 Cu2 Te8\n1.0\n8.379052 -0.000000 0.000000\n0.000000 6.428038 0.015204\n-0.000000 0.000597 7.704012\nNd Cu Te\n4 2 8\ndirect\n0.055335 0.498487 0.231906 Nd\n0.940266 0.004405 0.759402 Nd\n0.440266 0.995595 0.240598 Nd\n0.555335 0.501514 0.768093 Nd\n0.209485 0.695748 0.585976 Cu\n0.709485 0.304253 0.414023 Cu\n0.413180 0.511056 0.381362 Te\n0.586984 0.014036 0.619898 Te\n0.086984 0.985965 0.380101 Te\n0.913179 0.488945 0.618637 Te\n0.247621 0.748020 0.919476 Te\n0.747621 0.251980 0.080523 Te\n0.749129 0.753302 0.071966 Te\n0.249129 0.246698 0.928033 Te\n",
"nsites": 14,
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"spacegroup": 4
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{
"id": "jvasp-34125",
"created_at": "2022-09-04T14:38:36.640666Z",
"updated_at": "2022-09-04T14:38:36.640694Z",
"structure_string": "Te10 Mo8 S6\n1.0\n0.352119 5.898367 -0.000172\n-0.000233 0.000420 -14.042615\n-6.799753 0.392086 -0.000142\nTe Mo S\n10 8 6\ndirect\n0.650502 0.885298 0.980877 Te\n0.849711 0.116879 0.770765 Te\n0.650333 0.616862 0.479258 Te\n0.655335 0.876616 0.487583 Te\n0.844641 0.376643 0.762395 Te\n0.156425 0.608961 0.739013 Te\n0.347291 0.386321 0.018537 Te\n0.343608 0.108978 0.511011 Te\n0.152670 0.886297 0.231437 Te\n0.849464 0.385323 0.269092 Te\n0.306458 0.747924 0.484025 Mo\n0.674960 0.248273 0.025857 Mo\n0.825047 0.748252 0.224141 Mo\n0.675814 0.245531 0.505884 Mo\n0.824182 0.745508 0.744116 Mo\n0.193545 0.247946 0.765971 Mo\n0.321316 0.747574 0.985095 Mo\n0.178687 0.247597 0.264910 Mo\n0.152851 0.644484 0.230753 S\n0.651768 0.642946 0.987282 S\n0.848269 0.142966 0.262734 S\n0.348329 0.349173 0.513027 S\n0.151636 0.849143 0.736959 S\n0.347175 0.144506 0.019266 S\n",
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"volume": 565.1520561454207,
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{
"id": "jvasp-112039",
"created_at": "2022-09-04T14:38:43.131115Z",
"updated_at": "2022-09-04T14:38:43.131131Z",
"structure_string": "H6 C12 S6 N2\n1.0\n3.819587 0.000546 -0.001351\n-0.002680 6.830271 -1.292167\n0.002545 0.018923 12.856148\nH C S N\n6 12 6 2\ndirect\n0.468343 0.534972 0.733741 H\n0.662267 0.145712 0.439351 H\n0.463280 0.872979 0.671070 H\n0.962268 0.241414 0.935989 H\n0.161723 0.968725 0.167678 H\n0.967310 0.579419 0.873304 H\n0.087215 0.552840 0.946076 C\n0.088605 0.371680 0.979271 C\n0.294106 0.906060 0.011322 C\n0.313173 0.232352 0.140437 C\n0.242508 0.700379 0.019467 C\n0.256226 0.377730 0.076451 C\n0.588166 0.561570 0.660967 C\n0.813676 0.882097 0.466582 C\n0.794928 0.208386 0.595700 C\n0.756924 0.736718 0.530584 C\n0.743309 0.414059 0.587564 C\n0.589515 0.742734 0.627777 C\n0.953494 0.158938 0.707588 S\n0.967212 0.820603 0.343782 S\n0.467150 0.293822 0.263206 S\n0.452441 0.955518 0.899420 S\n0.898274 0.500925 0.478265 S\n0.397701 0.613545 0.128755 S\n0.724500 0.080265 0.502335 N\n0.223845 0.034177 0.104688 N\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.07749740748339834,
"volume": 335.4950938916218,
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"formula_full": "H6 C12 S6 N2",
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{
"id": "jvasp-112845",
"created_at": "2022-09-04T14:38:41.577852Z",
"updated_at": "2022-09-04T14:38:41.577877Z",
"structure_string": "Li2 Ni2 P4 O14\n1.0\n8.203486 0.000000 0.000000\n-0.000000 4.501933 1.553619\n-0.000000 -0.140669 6.904531\nLi Ni P O\n2 2 4 14\ndirect\n0.507226 0.844176 0.693233 Li\n0.007225 0.155824 0.306767 Li\n0.153301 0.809117 0.693647 Ni\n0.653301 0.190882 0.306354 Ni\n0.817913 0.575912 0.557294 P\n0.207071 0.849571 0.042700 P\n0.707071 0.150428 0.957300 P\n0.317913 0.424087 0.442706 P\n0.480583 0.255994 0.469267 O\n0.169513 0.220921 0.497120 O\n0.824757 0.348123 0.441169 O\n0.056963 0.721863 0.952920 O\n0.305179 0.591578 0.203002 O\n0.805179 0.408421 0.796998 O\n0.980583 0.744005 0.530733 O\n0.324757 0.651876 0.558831 O\n0.669513 0.779078 0.502881 O\n0.815955 0.083518 0.153133 O\n0.315954 0.916481 0.846867 O\n0.668751 0.906957 0.874833 O\n0.556963 0.278136 0.047081 O\n0.168750 0.093042 0.125167 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Li-Ni-O-P",
"density": 3.098497050918777,
"density_atomic": 0.08567384140722001,
"volume": 256.78783206919434,
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"formula_full": "Li2 Ni2 P4 O14",
"formula_reduced": "LiNiP2O7",
"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-113109",
"created_at": "2022-09-04T14:38:42.256000Z",
"updated_at": "2022-09-04T14:38:42.256027Z",
"structure_string": "Co2 Ni4 P4 O16\n1.0\n4.707140 0.001890 0.004292\n-0.002263 5.846887 -0.114735\n-0.009208 -0.069963 10.173873\nCo Ni P O\n2 4 4 16\ndirect\n0.517275 0.238955 0.775738 Co\n0.017269 0.761041 0.724263 Co\n0.500504 0.501808 0.498769 Ni\n0.000477 0.498192 0.001233 Ni\n0.485602 0.755868 0.225732 Ni\n0.985598 0.244139 0.274268 Ni\n0.423493 0.248397 0.096217 P\n0.923517 0.751607 0.403780 P\n0.076032 0.253824 0.593500 P\n0.576005 0.746174 0.906498 P\n0.197614 0.055835 0.675594 O\n0.250977 0.732009 0.900276 O\n0.751006 0.267993 0.599725 O\n0.298805 0.048808 0.174100 O\n0.798826 0.951190 0.325896 O\n0.697595 0.944161 0.824404 O\n0.194726 0.252665 0.451361 O\n0.766178 0.533569 0.336835 O\n0.808581 0.747511 0.546903 O\n0.308554 0.252495 0.953095 O\n0.266160 0.466436 0.163166 O\n0.249109 0.735176 0.398403 O\n0.731140 0.529217 0.839156 O\n0.231167 0.470782 0.660841 O\n0.694702 0.747332 0.048636 O\n0.749086 0.264829 0.101597 O\n",
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"formula_full": "Co2 Ni4 P4 O16",
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{
"id": "jvasp-111927",
"created_at": "2022-09-04T14:38:42.570726Z",
"updated_at": "2022-09-04T14:38:42.570753Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n4.656917 0.000000 0.000000\n0.000000 5.318425 0.274083\n0.000000 0.137835 9.539309\nLi Si Ni O\n4 4 2 12\ndirect\n0.195900 0.670559 0.674598 Li\n0.708173 0.839120 0.517845 Li\n0.208172 0.160878 0.482155 Li\n0.695900 0.329439 0.325402 Li\n0.218730 0.134332 0.824587 Si\n0.715339 0.309601 0.656737 Si\n0.215339 0.690397 0.343263 Si\n0.718730 0.865666 0.175413 Si\n0.620390 0.618092 0.889107 Ni\n0.120390 0.381906 0.110893 Ni\n0.368331 0.850802 0.206325 O\n0.857567 0.728432 0.325953 O\n0.278750 0.394977 0.318976 O\n0.301326 0.802076 0.490095 O\n0.801326 0.197923 0.509905 O\n0.323352 0.328970 0.941501 O\n0.357566 0.271566 0.674047 O\n0.868331 0.149196 0.793675 O\n0.307847 0.842823 0.838203 O\n0.807847 0.157175 0.161797 O\n0.778750 0.605021 0.681023 O\n0.823353 0.671028 0.058499 O\n",
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"formula_full": "Li4 Si4 Ni2 O12",
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{
"id": "jvasp-112777",
"created_at": "2022-09-04T14:38:43.261770Z",
"updated_at": "2022-09-04T14:38:43.261790Z",
"structure_string": "Cr2 P4 O14\n1.0\n4.753131 -0.034470 -0.000466\n-1.981992 6.649283 0.000125\n0.000762 0.000079 7.782821\nCr P O\n2 4 14\ndirect\n0.218290 0.727989 0.505432 Cr\n0.781710 0.272011 0.005431 Cr\n0.604492 0.492655 0.687060 P\n0.395507 0.507345 0.187060 P\n0.220339 0.101024 0.772009 P\n0.779662 0.898976 0.272009 P\n0.405841 0.631291 0.687797 O\n0.594158 0.368708 0.187797 O\n0.590565 0.732236 0.139264 O\n0.409436 0.267763 0.639263 O\n0.589774 0.903900 0.431330 O\n0.410226 0.096100 0.931329 O\n0.865973 0.092827 0.169768 O\n0.945650 0.161710 0.818979 O\n0.156785 0.455967 0.050073 O\n0.134031 0.907173 0.669769 O\n0.724988 0.484276 0.867888 O\n0.275010 0.515724 0.367888 O\n0.054349 0.838289 0.318982 O\n0.843215 0.544032 0.550072 O\n",
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"formula_full": "Cr2 P4 O14",
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},
{
"id": "jvasp-112697",
"created_at": "2022-09-04T14:38:43.454267Z",
"updated_at": "2022-09-04T14:38:43.454330Z",
"structure_string": "Be4 B2 H6 O10\n1.0\n10.543668 0.000000 0.000000\n-0.000000 3.851505 2.209628\n-0.000000 0.009647 4.453186\nBe B H O\n4 2 6 10\ndirect\n0.800102 0.014490 0.976846 Be\n0.300102 0.985512 0.023154 Be\n0.696829 0.349782 0.311081 Be\n0.196829 0.650220 0.688919 Be\n0.751080 0.683020 0.644066 B\n0.251080 0.316982 0.355934 B\n0.011366 0.768619 0.449771 H\n0.496655 0.747042 0.141964 H\n0.511366 0.231383 0.550229 H\n0.996655 0.252960 0.858037 H\n0.994766 0.872556 0.857370 H\n0.494766 0.127446 0.142631 H\n0.958155 0.007095 -0.029329 O\n0.753109 0.992760 0.334725 O\n0.748680 0.683460 0.952992 O\n0.750749 0.373128 0.644851 O\n0.253109 0.007242 0.665276 O\n0.248680 0.316542 0.047008 O\n0.250749 0.626874 0.355149 O\n0.543288 0.352363 0.310041 O\n0.043288 0.647639 0.689959 O\n0.458155 0.992907 0.029329 O\n",
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},
{
"id": "jvasp-112853",
"created_at": "2022-09-04T14:38:43.839901Z",
"updated_at": "2022-09-04T14:38:43.839923Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n8.242590 0.000000 0.000000\n-0.000000 4.591828 1.191482\n-0.000000 0.022659 7.548485\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.637517 0.137055 0.401978 Li\n0.137517 0.862946 0.598022 Li\n0.861094 0.648145 0.902311 Li\n0.361094 0.351856 0.097688 Li\n-0.001099 0.247655 0.246392 Mn\n0.498901 0.752345 0.753608 Mn\n0.855399 0.619549 0.504890 P\n0.355399 0.380452 0.495109 P\n0.641581 0.122663 0.010766 P\n0.141581 0.877338 0.989233 P\n0.490941 0.727097 0.260766 H\n0.990941 0.272904 0.739233 H\n0.335609 0.618598 0.601839 O\n0.835609 0.381402 0.398160 O\n0.445545 0.506397 0.306963 O\n0.026447 0.633447 0.099274 O\n0.307477 0.758147 0.956200 O\n0.945545 0.493604 0.693036 O\n0.662347 0.886724 0.899895 O\n0.807477 0.241853 0.043799 O\n0.692600 0.738326 0.545435 O\n0.973246 0.861723 0.402745 O\n0.551393 0.002158 0.193894 O\n0.162347 0.113276 0.100104 O\n0.192600 0.261674 0.454564 O\n0.473246 0.138277 0.597254 O\n0.051393 -0.002158 0.806105 O\n0.526447 0.366553 0.900725 O\n",
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"formula_full": "Li4 Mn2 P4 H2 O16",
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{
"id": "jvasp-112243",
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