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{
"id": "jvasp-10924",
"created_at": "2022-09-04T14:37:19.240486Z",
"updated_at": "2022-09-04T14:37:19.240508Z",
"structure_string": "Mg2 Mn4 O10\n1.0\n0.000000 4.478341 -0.000128\n3.490365 0.000000 0.000000\n0.000000 -0.000397 -11.446555\nMg Mn O\n2 4 10\ndirect\n0.092230 0.499999 0.750008 Mg\n0.907770 0.000000 0.249993 Mg\n0.550404 0.000000 0.900830 Mn\n0.449595 0.499999 0.099171 Mn\n0.449597 0.499999 0.400826 Mn\n0.550403 0.000000 0.599174 Mn\n0.594255 0.499999 0.249998 O\n0.405745 0.000000 0.750002 O\n0.432736 0.499999 0.923859 O\n0.567263 0.000000 0.076142 O\n0.432723 0.499999 0.576145 O\n0.567277 0.000000 0.423856 O\n0.923419 0.000000 0.633992 O\n0.076581 0.499999 0.366009 O\n0.076576 0.499999 0.133982 O\n0.923423 0.000000 0.866019 O\n",
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{
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"structure_string": "U2 Sb4\n1.0\n4.318024 0.000000 0.000000\n-0.000000 4.318024 -0.000000\n-0.000000 0.000000 8.760615\nU Sb\n2 4\ndirect\n0.500000 0.000000 0.279601 U\n0.000000 0.500000 0.720399 U\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.640002 Sb\n0.000000 0.500000 0.359998 Sb\n",
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{
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"updated_at": "2022-09-04T14:35:50.108979Z",
"structure_string": "Hf1 As1 Pd1\n1.0\n-0.000000 3.151858 3.151858\n3.151858 0.000000 3.151858\n3.151858 3.151858 -0.000000\nHf As Pd\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "jvasp-17497",
"created_at": "2022-09-04T14:38:03.638971Z",
"updated_at": "2022-09-04T14:38:03.638997Z",
"structure_string": "Sm3 Pb1 C1\n1.0\n5.768857 0.000000 0.000000\n0.000000 5.768857 0.000000\n-0.000000 -0.000000 5.768857\nSm Pb C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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},
{
"id": "jvasp-17278",
"created_at": "2022-09-04T14:38:30.390600Z",
"updated_at": "2022-09-04T14:38:30.390627Z",
"structure_string": "Hf2 Si2 Se2\n1.0\n3.625738 0.000000 0.000000\n-0.000000 3.625738 0.000000\n-0.000000 0.000000 8.381503\nHf Si Se\n2 2 2\ndirect\n0.500000 0.000000 0.746003 Hf\n0.000000 0.500000 0.253997 Hf\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.623779 Se\n0.500000 0.000000 0.376221 Se\n",
"nsites": 6,
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},
{
"id": "jvasp-17300",
"created_at": "2022-09-04T14:38:30.113578Z",
"updated_at": "2022-09-04T14:38:30.113595Z",
"structure_string": "Ba1 Mn2 As2\n1.0\n3.741071 0.000000 -1.101501\n-0.324321 3.726987 -1.101501\n0.113057 0.123322 7.287699\nBa Mn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250001 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.644802 0.644802 0.289604 As\n0.355199 0.355198 0.710397 As\n",
"nsites": 5,
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"density": 6.4242664103822245,
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{
"id": "jvasp-48139",
"created_at": "2022-09-04T14:36:56.067166Z",
"updated_at": "2022-09-04T14:36:56.067188Z",
"structure_string": "Li4 Ni4 C4 O16\n1.0\n0.000000 3.057665 0.009619\n9.164823 0.000000 0.000000\n0.000000 -2.647047 -9.044237\nLi Ni C O\n4 4 4 16\ndirect\n0.408082 0.602113 0.184367 Li\n0.591919 0.102113 0.315633 Li\n0.408082 0.897887 0.684368 Li\n0.591918 0.397887 0.815633 Li\n0.782887 0.881129 0.059559 Ni\n0.217114 0.381130 0.440441 Ni\n0.782887 0.618870 0.559560 Ni\n0.217114 0.118870 0.940441 Ni\n0.065847 0.661128 0.866302 C\n0.934154 0.161128 0.633699 C\n0.065847 0.838872 0.366302 C\n0.934154 0.338872 0.133698 C\n0.147396 0.527351 0.869352 O\n0.096606 0.233208 0.757775 O\n0.903395 0.733208 0.742225 O\n0.852605 0.027351 0.630648 O\n0.372617 0.493231 0.610671 O\n0.844289 0.234786 0.507369 O\n0.155712 0.765213 0.492631 O\n0.372617 0.006769 0.110670 O\n0.147396 0.972649 0.369352 O\n0.096606 0.266792 0.257775 O\n0.903395 0.766792 0.242225 O\n0.852605 0.472649 0.130648 O\n0.627384 0.993230 0.889330 O\n0.844289 0.265213 0.007369 O\n0.627384 0.506769 0.389330 O\n0.155712 0.734786 0.992631 O\n",
"nsites": 28,
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"density_atomic": 0.11057887390178067,
"volume": 253.2129240606158,
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"formula_full": "Li4 Ni4 C4 O16",
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"spacegroup": 14
},
{
"id": "jvasp-49658",
"created_at": "2022-09-04T14:37:07.781928Z",
"updated_at": "2022-09-04T14:37:07.781962Z",
"structure_string": "Ca2 Pr2 Mn4 O12\n1.0\n5.409391 0.000000 0.000000\n0.000000 5.434340 0.000000\n0.000000 0.000000 7.636362\nCa Pr Mn O\n2 2 4 12\ndirect\n0.492181 0.710884 0.000000 Ca\n0.992181 0.289116 0.500000 Ca\n0.006832 0.217082 0.000000 Pr\n0.506832 0.782918 0.500000 Pr\n0.000376 0.749085 0.750388 Mn\n0.000376 0.749085 0.249611 Mn\n0.500376 0.250915 0.250388 Mn\n0.500376 0.250915 0.749611 Mn\n0.784795 0.034680 0.710904 O\n0.719039 0.531381 0.284856 O\n0.719039 0.531381 0.715144 O\n0.565977 0.263752 0.000000 O\n0.426566 0.239378 0.500000 O\n0.219039 0.468619 0.784856 O\n0.284795 0.965320 0.210904 O\n0.219039 0.468619 0.215144 O\n0.784795 0.034680 0.289096 O\n0.065978 0.736248 0.500000 O\n0.284795 0.965320 0.789096 O\n0.926566 0.760622 0.000000 O\n",
"nsites": 20,
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],
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"density_atomic": 0.08909396911755708,
"volume": 224.4820855787729,
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"formula_full": "Ca2 Pr2 Mn4 O12",
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{
"id": "jvasp-119908",
"created_at": "2022-09-04T14:38:53.133210Z",
"updated_at": "2022-09-04T14:38:53.133236Z",
"structure_string": "Na1 B1 H4\n1.0\n3.124642 0.000000 0.000000\n-0.000000 3.124642 0.000000\n-0.000000 -0.000000 4.359418\nNa B H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 B\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.210084 H\n0.500000 0.500000 0.789916 H\n",
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"volume": 42.56268776719545,
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},
{
"id": "jvasp-26964",
"created_at": "2022-09-04T14:38:35.611607Z",
"updated_at": "2022-09-04T14:38:35.611643Z",
"structure_string": "Nd12 Co6 Sn1\n1.0\n8.135174 -0.000000 -2.876219\n-4.067586 7.045267 -2.876219\n0.000000 0.000000 8.628655\nNd Co Sn\n12 6 1\ndirect\n0.887904 0.694998 0.192905 Nd\n0.112096 0.305002 0.807094 Nd\n0.497907 0.305002 0.192905 Nd\n0.694997 0.192905 0.887903 Nd\n0.192905 0.887904 0.694997 Nd\n0.807094 0.112096 0.305002 Nd\n0.502092 0.694998 0.807094 Nd\n0.807094 0.502093 0.694997 Nd\n0.305002 0.807095 0.112096 Nd\n0.192905 0.497908 0.305002 Nd\n0.694997 0.807095 0.502092 Nd\n0.305002 0.192905 0.497907 Nd\n0.500000 0.388349 0.888349 Co\n0.500000 0.611651 0.111650 Co\n0.388349 0.888350 0.499999 Co\n0.888349 0.500000 0.388349 Co\n0.611650 0.111651 0.500000 Co\n0.111650 0.500000 0.611650 Co\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "jvasp-98636",
"created_at": "2022-09-04T14:36:17.952139Z",
"updated_at": "2022-09-04T14:36:17.952152Z",
"structure_string": "Na8 Te4 H40 O32\n1.0\n6.677936 3.678778 -0.847417\n-6.677936 3.678778 0.847417\n0.104157 0.000000 17.021862\nNa Te H O\n8 4 40 32\ndirect\n0.469051 0.564037 0.575156 Na\n0.564037 0.469051 0.924844 Na\n0.530950 0.435963 0.424844 Na\n0.435963 0.530949 0.075156 Na\n0.516372 0.516371 0.750000 Na\n0.483629 0.483629 0.250000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n0.147325 0.825570 0.183255 Te\n0.825570 0.147325 0.316745 Te\n0.852676 0.174430 0.816745 Te\n0.174431 0.852675 0.683255 Te\n0.875270 0.768186 0.342713 H\n0.768186 0.875270 0.157287 H\n0.832045 0.843293 0.455188 H\n0.843293 0.832045 0.044812 H\n0.167956 0.156707 0.544812 H\n0.156707 0.167955 0.955188 H\n0.874138 0.805236 0.545536 H\n0.125863 0.194764 0.454464 H\n0.588076 0.911045 0.655866 H\n0.795906 0.901209 0.655619 H\n0.901209 0.795906 0.844381 H\n0.204095 0.098791 0.344381 H\n0.098791 0.204095 0.155619 H\n0.231814 0.124730 0.842713 H\n0.911045 0.588076 0.844134 H\n0.411924 0.088956 0.344134 H\n0.088956 0.411924 0.155866 H\n0.194764 0.125862 0.045536 H\n0.124730 0.231814 0.657287 H\n0.805236 0.874138 0.954463 H\n0.877771 0.556792 0.340050 H\n0.556792 0.877770 0.159950 H\n0.774418 0.469308 0.646701 H\n0.469309 0.774418 0.853299 H\n0.530692 0.225583 0.146701 H\n0.554886 0.253250 0.647318 H\n0.253251 0.554886 0.852682 H\n0.445115 0.746750 0.352682 H\n0.746750 0.445115 0.147318 H\n0.432964 0.840471 0.458918 H\n0.225583 0.530692 0.353299 H\n0.567037 0.159529 0.541082 H\n0.159530 0.567036 0.958918 H\n0.366013 0.851294 0.543598 H\n0.851295 0.366013 0.956402 H\n0.633988 0.148706 0.456402 H\n0.148706 0.633987 0.043598 H\n0.122230 0.443208 0.659950 H\n0.840471 0.432964 0.041082 H\n0.443209 0.122230 0.840050 H\n0.755959 0.341671 0.997728 O\n0.733545 0.780757 0.000942 O\n0.219244 0.266456 0.500942 O\n0.266456 0.219244 0.999058 O\n0.651973 0.828592 0.673527 O\n0.828593 0.651973 0.826473 O\n0.348027 0.171408 0.326473 O\n0.376772 0.595943 0.345760 O\n0.623228 0.404057 0.654240 O\n0.404058 0.623228 0.845759 O\n0.595943 0.376772 0.154240 O\n0.341671 0.755959 0.502272 O\n0.780757 0.733544 0.499058 O\n0.171408 0.348027 0.173527 O\n0.622331 0.794257 0.172598 O\n0.992655 0.420561 0.874260 O\n0.377670 0.205743 0.827402 O\n0.205743 0.377669 0.672597 O\n0.402497 0.968547 0.134035 O\n0.968547 0.402497 0.365965 O\n0.597503 0.031454 0.865965 O\n0.031454 0.597503 0.634035 O\n0.007345 0.579440 0.125740 O\n0.579440 0.007345 0.374260 O\n0.420561 0.992655 0.625740 O\n0.023792 0.962446 0.125514 O\n0.962447 0.023792 0.374486 O\n0.976208 0.037554 0.874486 O\n0.037554 0.976208 0.625514 O\n0.658329 0.244042 0.497728 O\n0.794258 0.622331 0.327402 O\n0.244042 0.658329 0.002272 O\n",
"nsites": 84,
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],
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{
"id": "jvasp-20981",
"created_at": "2022-09-04T14:37:40.109107Z",
"updated_at": "2022-09-04T14:37:40.109123Z",
"structure_string": "Er8 Si12 Rh4\n1.0\n4.080850 -7.068239 0.000000\n4.080850 7.068239 0.000000\n0.000000 0.000000 7.786019\nEr Si Rh\n8 12 4\ndirect\n0.508822 0.491178 0.250000 Er\n0.508822 0.017643 0.250000 Er\n0.017643 0.508822 0.750000 Er\n0.491178 0.508822 0.750000 Er\n0.491178 0.982357 0.750000 Er\n0.982357 0.491178 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.000000 0.000000 0.250000 Er\n0.166925 0.333850 0.000440 Si\n0.833075 0.666150 0.500440 Si\n0.833075 0.166925 0.500440 Si\n0.166925 0.833075 0.000440 Si\n0.666150 0.833075 0.000440 Si\n0.333850 0.166925 0.999560 Si\n0.833075 0.166925 0.999560 Si\n0.333850 0.166925 0.500440 Si\n0.166925 0.833075 0.499560 Si\n0.666150 0.833075 0.499560 Si\n0.166925 0.333850 0.499560 Si\n0.833075 0.666150 0.999560 Si\n0.666667 0.333333 0.533588 Rh\n0.333333 0.666667 0.033588 Rh\n0.666667 0.333333 0.966412 Rh\n0.333333 0.666667 0.466412 Rh\n",
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}