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{
"id": "jvasp-13358",
"created_at": "2022-09-04T14:37:02.059856Z",
"updated_at": "2022-09-04T14:37:02.059875Z",
"structure_string": "Al5 Cu1 Se8\n1.0\n7.503843 0.000000 -0.000000\n3.751922 6.498519 0.000000\n3.751922 2.166173 6.126862\nAl Cu Se\n5 1 8\ndirect\n0.250000 0.250000 0.250000 Al\n0.104198 0.631934 0.631934 Al\n0.631934 0.631934 0.104198 Al\n0.631934 0.104198 0.631934 Al\n0.631934 0.631934 0.631934 Al\n0.000000 0.000000 0.000000 Cu\n0.383604 0.383604 0.383604 Se\n0.383603 0.849188 0.383604 Se\n0.383604 0.383604 0.849187 Se\n0.849187 0.383604 0.383604 Se\n0.393879 0.868707 0.868707 Se\n0.868706 0.868707 0.393880 Se\n0.868706 0.393879 0.868707 Se\n0.868706 0.868707 0.868707 Se\n",
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{
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"structure_string": "Ba2 B4 S8\n1.0\n5.996967 0.030272 0.856709\n2.078413 5.784642 2.602206\n0.014889 -0.011308 8.573934\nBa B S\n2 4 8\ndirect\n0.966211 0.105403 0.692738 Ba\n0.466210 0.798140 0.307263 Ba\n0.556333 0.547651 0.960386 B\n0.056333 0.508037 0.039614 B\n0.872397 0.131537 0.266947 B\n0.372397 0.398484 0.733053 B\n0.740632 0.722365 0.969740 S\n0.046671 0.301709 0.273511 S\n0.425751 0.285660 0.567977 S\n0.925751 0.853636 0.432023 S\n0.674087 0.217325 0.094596 S\n0.174087 0.311921 0.905405 S\n0.546672 0.575219 0.726490 S\n0.240631 0.692105 0.030261 S\n",
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{
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"updated_at": "2022-09-04T14:37:02.957590Z",
"structure_string": "Sr2 Pr4 Se8\n1.0\n7.860271 0.001473 -0.002553\n-2.618701 7.411227 0.002553\n-2.622870 -3.704876 6.417034\nSr Pr Se\n2 4 8\ndirect\n0.125000 0.749999 0.874999 Sr\n0.375000 0.249999 0.625000 Sr\n0.250000 0.627114 0.377113 Pr\n0.622886 0.372886 0.250000 Pr\n0.750000 0.872886 0.122886 Pr\n0.877113 0.127113 0.750000 Pr\n0.145183 0.152394 0.145578 Se\n0.506815 0.999605 0.354421 Se\n0.354817 0.500395 0.007210 Se\n0.507210 0.000394 0.854816 Se\n0.645578 0.652393 0.645183 Se\n0.992789 0.847606 0.493184 Se\n0.854422 0.499605 0.006816 Se\n0.993184 0.347606 0.492789 Se\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.037448754036131265,
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{
"id": "jvasp-13291",
"created_at": "2022-09-04T14:37:04.798343Z",
"updated_at": "2022-09-04T14:37:04.798378Z",
"structure_string": "Ca8 Sb4 S2\n1.0\n7.980778 0.128602 0.000000\n-2.539012 7.567217 0.000000\n-2.720883 -3.847910 6.442029\nCa Sb S\n8 4 2\ndirect\n-0.000351 0.869410 0.511450 Ca\n0.511802 0.000352 0.369762 Ca\n0.130590 0.142040 0.130239 Ca\n0.369410 0.499648 0.011450 Ca\n0.642041 0.630590 0.630239 Ca\n0.500352 0.011801 0.869762 Ca\n0.857961 0.488199 0.988550 Ca\n0.988199 0.357960 0.488550 Ca\n0.123454 0.750000 0.873454 Sb\n0.250000 0.623454 0.373453 Sb\n0.376547 0.250000 0.626547 Sb\n0.750000 0.876547 0.126547 Sb\n0.625000 0.375000 0.250000 S\n0.875001 0.125000 0.750000 S\n",
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{
"id": "jvasp-47641",
"created_at": "2022-09-04T14:36:57.620844Z",
"updated_at": "2022-09-04T14:36:57.620857Z",
"structure_string": "Na4 Sn4 O6\n1.0\n-3.881419 3.881419 3.881419\n3.881419 -3.881419 3.881419\n3.881419 3.881419 -3.881419\nNa Sn O\n4 4 6\ndirect\n0.500000 0.000000 0.438584 Na\n0.061416 0.061416 0.061416 Na\n0.438584 0.500000 0.000000 Na\n0.000000 0.438584 0.500000 Na\n0.963015 0.500000 0.000000 Sn\n0.500000 0.000000 0.963015 Sn\n0.536985 0.536985 0.536985 Sn\n0.000000 0.963015 0.500000 Sn\n0.549514 0.299514 0.250000 O\n0.950486 0.200486 0.750000 O\n0.750000 0.950486 0.200486 O\n0.299514 0.250000 0.549514 O\n0.250000 0.549514 0.299514 O\n0.200486 0.750000 0.950486 O\n",
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"formula_full": "Na4 Sn4 O6",
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{
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"created_at": "2022-09-04T14:37:02.976435Z",
"updated_at": "2022-09-04T14:37:02.976448Z",
"structure_string": "Sm5 Ag1 S8\n1.0\n7.328788 0.033820 0.000000\n-2.411043 6.920921 -0.000000\n-2.458872 -3.477371 5.964405\nSm Ag S\n5 1 8\ndirect\n0.110743 0.743739 0.869211 Sm\n0.256261 0.625471 0.367002 Sm\n0.374529 0.241531 0.630788 Sm\n0.625000 0.375000 0.250000 Sm\n0.758470 0.889257 0.132998 Sm\n0.875000 0.125000 0.749999 Ag\n0.991683 0.851606 0.498057 S\n0.007992 0.364628 0.490041 S\n0.148394 0.146452 0.140075 S\n0.374587 0.517950 0.009959 S\n0.482050 0.992008 0.856635 S\n0.635373 0.625414 0.643364 S\n0.506375 0.008318 0.359925 S\n0.853549 0.493625 0.001943 S\n",
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"spacegroup": 82
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{
"id": "jvasp-11417",
"created_at": "2022-09-04T14:37:05.226539Z",
"updated_at": "2022-09-04T14:37:05.226558Z",
"structure_string": "Sn6 N8\n1.0\n5.594475 0.000000 3.229972\n1.864825 5.274522 3.229972\n-0.000000 -0.000000 6.459944\nSn N\n6 8\ndirect\n0.500000 0.000000 0.499999 Sn\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 0.500000 0.499999 Sn\n0.875000 0.875000 0.874999 Sn\n0.125000 0.125000 0.125000 Sn\n0.740950 0.740950 0.740949 N\n0.259050 0.259050 0.722849 N\n0.259050 0.722850 0.259050 N\n0.722850 0.259050 0.259049 N\n0.740950 0.277150 0.740949 N\n0.277150 0.740950 0.740950 N\n0.259050 0.259050 0.259050 N\n0.740950 0.740950 0.277149 N\n",
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{
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"created_at": "2022-09-04T14:37:03.802292Z",
"updated_at": "2022-09-04T14:37:03.802310Z",
"structure_string": "V4 O6 F4\n1.0\n4.714419 0.346381 -0.085430\n-0.295152 5.318037 0.115856\n-2.196674 -1.851403 5.936113\nV O F\n4 6 4\ndirect\n0.901334 0.298598 0.803628 V\n0.593818 0.232682 0.195581 V\n0.406183 0.767319 0.804419 V\n0.098667 0.701403 0.196372 V\n0.864403 0.369867 0.097293 O\n0.720150 0.866705 0.086583 O\n0.449811 0.519552 0.281179 O\n0.550191 0.480449 0.718821 O\n0.279851 0.133296 0.913417 O\n0.135598 0.630134 0.902707 O\n0.901189 0.241716 0.497728 F\n0.670594 0.967398 0.704498 F\n0.329408 0.032603 0.295502 F\n0.098813 0.758285 0.502272 F\n",
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"created_at": "2022-09-04T14:37:02.224504Z",
"updated_at": "2022-09-04T14:37:02.224525Z",
"structure_string": "Ag6 As2 S6\n1.0\n6.732564 0.143713 -1.491899\n-1.888055 6.464002 -1.491899\n0.105364 0.143713 6.895077\nAg As S\n6 2 6\ndirect\n0.265362 0.927051 0.450830 Ag\n0.927050 0.450830 0.265362 Ag\n0.450830 0.265362 0.927052 Ag\n0.765361 0.950830 0.427051 Ag\n0.427050 0.765362 0.950831 Ag\n0.950829 0.427051 0.765363 Ag\n0.003508 0.003508 0.003508 As\n0.503507 0.503507 0.503508 As\n0.095404 0.778094 0.760848 S\n0.778093 0.760848 0.095405 S\n0.595405 0.260848 0.278094 S\n0.760847 0.095405 0.778094 S\n0.260848 0.278094 0.595406 S\n0.278093 0.595405 0.260848 S\n",
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"updated_at": "2022-09-04T14:37:03.775395Z",
"structure_string": "Y2 Mn4 O8\n1.0\n5.492388 0.032215 3.075741\n1.817617 5.183014 3.075741\n0.045155 0.032215 6.294798\nY Mn O\n2 4 8\ndirect\n0.617173 0.617173 0.617172 Y\n0.382827 0.382828 0.382827 Y\n0.000000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000001 0.000000 0.500000 Mn\n0.197327 0.757688 0.757688 O\n0.242311 0.242313 0.802673 O\n0.242313 0.802673 0.242312 O\n0.246152 0.246152 0.246152 O\n0.757688 0.757688 0.197326 O\n0.802673 0.242313 0.242312 O\n0.757687 0.197328 0.757688 O\n0.753848 0.753849 0.753848 O\n",
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{
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"created_at": "2022-09-04T14:36:57.502609Z",
"updated_at": "2022-09-04T14:36:57.502628Z",
"structure_string": "Ca2 Nd4 Te8\n1.0\n8.273805 0.047128 -0.000000\n-2.713503 7.816328 -0.000000\n-2.780151 -3.931728 6.728325\nCa Nd Te\n2 4 8\ndirect\n0.625001 0.375000 0.250000 Ca\n0.875001 0.125000 0.750001 Ca\n0.125446 0.750000 0.875446 Nd\n0.250001 0.625446 0.375446 Nd\n0.374555 0.250000 0.624555 Nd\n0.750001 0.874555 0.124555 Nd\n0.002320 0.857057 0.503049 Te\n-0.000728 0.354009 0.496952 Te\n0.497681 0.000729 0.854738 Te\n0.142943 0.145991 0.145262 Te\n0.357058 0.502320 0.003048 Te\n0.645992 0.642943 0.645263 Te\n0.500730 0.997681 0.354738 Te\n0.854010 0.499272 0.996952 Te\n",
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"created_at": "2022-09-04T14:37:03.766601Z",
"updated_at": "2022-09-04T14:37:03.766626Z",
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}