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{
"id": "jvasp-31888",
"created_at": "2022-09-04T14:37:12.485101Z",
"updated_at": "2022-09-04T14:37:12.485119Z",
"structure_string": "Mo2 Se4 Cl24\n1.0\n8.064573 0.020631 -2.719102\n-1.733330 7.876124 -2.719102\n-0.010549 -0.013157 12.106578\nMo Se Cl\n2 4 24\ndirect\n0.123354 0.623354 0.246708 Mo\n0.873354 0.873354 0.746708 Mo\n0.935725 0.994844 0.413116 Se\n0.244844 0.685725 0.913116 Se\n0.477389 0.418271 0.413116 Se\n0.668271 0.227388 0.913116 Se\n0.594802 0.756730 0.593577 Cl\n0.239200 0.422701 0.907201 Cl\n0.067066 0.246046 0.567125 Cl\n0.758595 0.912367 0.907364 Cl\n0.086847 0.748775 0.093577 Cl\n0.148767 0.994996 0.907364 Cl\n0.496046 0.817066 0.067125 Cl\n0.908433 0.080706 0.253795 Cl\n0.399839 0.585846 0.247418 Cl\n0.734500 0.418000 0.407201 Cl\n0.847578 0.661571 0.247418 Cl\n0.345361 0.173088 0.253795 Cl\n0.571079 0.250059 0.067125 Cl\n0.668000 0.484500 0.907201 Cl\n0.672701 0.989200 0.407201 Cl\n0.330706 0.658433 0.753795 Cl\n0.998774 0.836846 0.593578 Cl\n0.500059 0.321078 0.567125 Cl\n0.835846 0.149839 0.747418 Cl\n0.162367 0.508596 0.407364 Cl\n0.244996 0.898767 0.407364 Cl\n0.006730 0.344802 0.093577 Cl\n0.423088 0.095361 0.753795 Cl\n0.911571 0.597578 0.747418 Cl\n",
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"volume_molar": 15.433493909413153,
"formula_full": "Mo2 Se4 Cl24",
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{
"id": "jvasp-59847",
"created_at": "2022-09-04T14:37:07.523197Z",
"updated_at": "2022-09-04T14:37:07.523227Z",
"structure_string": "Y2 Mn6 Se4 Cl2 O16\n1.0\n6.534475 0.000000 0.000000\n0.000000 6.970082 0.000000\n0.000000 0.000000 9.365673\nY Mn Se Cl O\n2 6 4 2 16\ndirect\n0.000000 0.714369 0.000000 Y\n0.500000 0.285631 0.500000 Y\n0.250000 0.000000 0.750000 Mn\n0.250000 0.000000 0.250000 Mn\n0.750001 0.000000 0.750000 Mn\n0.500000 0.799172 0.500000 Mn\n0.000000 0.200828 0.000000 Mn\n0.750001 0.000000 0.250000 Mn\n0.000000 0.421326 0.321872 Se\n0.500000 0.578674 0.178128 Se\n0.500000 0.578674 0.821872 Se\n0.000000 0.421326 0.678128 Se\n0.000000 0.869129 0.500000 Cl\n0.500000 0.130871 0.000000 Cl\n0.709703 0.732917 0.157690 O\n0.290298 0.732917 0.157690 O\n0.209702 0.267083 0.657690 O\n0.500000 0.000916 0.362897 O\n0.000000 -0.000916 0.137103 O\n0.790298 0.267083 0.657690 O\n0.709703 0.732917 0.842310 O\n0.000000 -0.000916 0.862896 O\n0.790298 0.267083 0.342310 O\n0.209702 0.267083 0.342310 O\n0.290298 0.732917 0.842310 O\n0.500000 0.579074 0.371309 O\n0.000000 0.420925 0.871309 O\n0.500000 0.579074 0.628691 O\n0.500000 0.000916 0.637103 O\n0.000000 0.420925 0.128691 O\n",
"nsites": 30,
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"elements": [
"Y",
"Mn",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Se-Y",
"density": 4.4774006685987375,
"density_atomic": 0.07032887593023078,
"volume": 426.56731823442294,
"volume_molar": 8.562828113411367,
"formula_full": "Y2 Mn6 Se4 Cl2 O16",
"formula_reduced": "YMn3Se2ClO8",
"formula_anonymous": "ABC2D3E8",
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"spacegroup": 59
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{
"id": "jvasp-30210",
"created_at": "2022-09-04T14:37:12.177180Z",
"updated_at": "2022-09-04T14:37:12.177205Z",
"structure_string": "Cu2 H8 I4 O16\n1.0\n6.644135 0.000000 -0.037423\n0.000000 4.763873 0.000000\n-2.602910 0.000000 11.002504\nCu H I O\n2 8 4 16\ndirect\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.181526 0.587029 0.923274 H\n0.181526 0.912970 0.423275 H\n0.344970 0.761469 0.537827 H\n0.655031 0.261469 0.962173 H\n0.344970 0.738531 0.037827 H\n0.655031 0.238531 0.462173 H\n0.818473 0.087029 0.576725 H\n0.818473 0.412970 0.076726 H\n0.738630 0.870919 0.234178 I\n0.738630 0.629080 0.734177 I\n0.261370 0.129080 0.765822 I\n0.261370 0.370919 0.265822 I\n0.485620 0.155813 0.340507 O\n0.928877 0.819982 0.666794 O\n0.785012 0.710520 0.386899 O\n0.772694 0.273331 0.536487 O\n0.514380 0.655813 0.159493 O\n0.785012 0.789480 0.886899 O\n0.514380 0.844186 0.659493 O\n0.071122 0.319983 0.833206 O\n0.485620 0.344186 0.840507 O\n0.227305 0.726668 0.463512 O\n0.214987 0.289480 0.613101 O\n0.071122 0.180017 0.333206 O\n0.227305 0.773331 0.963512 O\n0.772694 0.226668 0.036488 O\n0.214987 0.210520 0.113101 O\n0.928877 0.680017 0.166794 O\n",
"nsites": 30,
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"elements": [
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"H",
"I",
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],
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"density_atomic": 0.08626014430705393,
"volume": 347.78518214867796,
"volume_molar": 6.981371070471926,
"formula_full": "Cu2 H8 I4 O16",
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"formula_anonymous": "AB2C4D8",
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},
{
"id": "jvasp-95707",
"created_at": "2022-09-04T14:36:05.660261Z",
"updated_at": "2022-09-04T14:36:05.660285Z",
"structure_string": "Ba6 Sc2 C2 O6 F14\n1.0\n5.967742 0.000000 0.000000\n0.000000 8.821309 -1.417709\n-0.000000 -0.040618 8.934413\nBa Sc C O F\n6 2 2 6 14\ndirect\n0.250000 0.844246 0.602393 Ba\n0.750000 0.602394 0.844246 Ba\n0.250000 0.397606 0.155754 Ba\n0.750000 0.094312 0.905688 Ba\n0.250000 0.905688 0.094312 Ba\n0.750000 0.155754 0.397606 Ba\n0.250000 0.268261 0.731739 Sc\n0.750000 0.731739 0.268261 Sc\n0.250000 0.461610 0.538389 C\n0.750000 0.538390 0.461610 C\n0.750000 0.493306 0.314351 O\n0.250000 0.314352 0.493306 O\n0.750000 0.444918 0.555081 O\n0.750000 0.685648 0.506693 O\n0.250000 0.555082 0.444918 O\n0.250000 0.506694 0.685648 O\n0.000000 0.160870 0.160870 F\n0.000000 0.839130 0.839130 F\n0.996948 0.884126 0.358371 F\n0.003052 0.115874 0.641629 F\n0.496948 0.358371 0.884126 F\n0.003052 0.358371 0.884126 F\n0.503052 0.641629 0.115874 F\n0.500000 0.839130 0.839130 F\n0.750000 0.885638 0.114362 F\n0.250000 0.114362 0.885637 F\n0.500000 0.160870 0.160870 F\n0.996948 0.641629 0.115874 F\n0.496948 0.115874 0.641629 F\n0.503052 0.884126 0.358371 F\n",
"nsites": 30,
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"elements": [
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"Sc",
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"F"
],
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"density_atomic": 0.06383069708010443,
"volume": 469.9933005956594,
"volume_molar": 9.434552708146843,
"formula_full": "Ba6 Sc2 C2 O6 F14",
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"spacegroup": 63
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{
"id": "jvasp-91429",
"created_at": "2022-09-04T14:36:04.712814Z",
"updated_at": "2022-09-04T14:36:04.712840Z",
"structure_string": "Na4 Sn2 C8 O16\n1.0\n5.467370 -0.000002 1.198625\n2.670525 5.208524 0.887364\n-0.009127 -0.148499 13.109832\nNa Sn C O\n4 2 8 16\ndirect\n0.826959 0.326886 0.051416 Na\n0.173040 0.673113 0.948585 Na\n0.205258 0.173114 0.448583 Na\n0.794741 0.826886 0.551417 Na\n0.853497 0.750004 0.250001 Sn\n0.146502 0.249995 0.749999 Sn\n0.600155 0.081868 0.888974 C\n0.399844 0.918132 0.111026 C\n0.686843 0.318922 0.364719 C\n0.571005 0.418127 0.611028 C\n0.629517 0.818914 0.864717 C\n0.370482 0.181085 0.135283 C\n0.313156 0.681078 0.635281 C\n0.428994 0.581872 0.388973 C\n0.601959 0.716252 0.140725 O\n0.333022 0.880475 0.598049 O\n0.902782 0.326003 0.312214 O\n0.097217 0.673996 0.687786 O\n0.458923 0.783754 0.359268 O\n0.232590 0.919404 0.060560 O\n0.767409 0.080595 0.939440 O\n0.541000 0.174002 0.187789 O\n0.811550 0.619517 0.901948 O\n0.398040 0.283747 0.859275 O\n0.459000 0.825997 0.812211 O\n0.212547 0.580600 0.439439 O\n0.188449 0.380483 0.098053 O\n0.666978 0.119524 0.401951 O\n0.541076 0.216246 0.640732 O\n0.787452 0.419399 0.560562 O\n",
"nsites": 30,
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"elements": [
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"O"
],
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"density_atomic": 0.08029335949424114,
"volume": 373.62990151323385,
"volume_molar": 7.500172863525437,
"formula_full": "Na4 Sn2 C8 O16",
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"formula_anonymous": "AB2C4D8",
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},
{
"id": "jvasp-63503",
"created_at": "2022-09-04T14:35:54.207493Z",
"updated_at": "2022-09-04T14:35:54.207515Z",
"structure_string": "Al10 B2 O18\n1.0\n2.863952 -7.559665 0.000000\n2.863952 7.559665 0.000000\n0.000000 0.000000 7.761060\nAl B O\n10 2 18\ndirect\n0.135900 0.367489 0.332610 Al\n0.702944 0.297056 0.166747 Al\n0.443859 0.556140 0.016933 Al\n0.556140 0.443859 0.516932 Al\n0.255271 0.744728 0.018861 Al\n0.297056 0.702944 0.666747 Al\n0.632510 0.864100 0.332610 Al\n0.367489 0.135900 0.832610 Al\n0.864100 0.632510 0.832610 Al\n0.744728 0.255271 0.518861 Al\n0.984475 0.015525 0.054529 B\n0.015525 0.984475 0.554529 B\n0.046033 0.953967 0.925964 O\n0.837810 0.742262 0.618841 O\n0.162189 0.257738 0.118841 O\n0.191007 0.808993 0.768259 O\n0.808993 0.191007 0.268259 O\n0.351855 0.648144 0.870943 O\n0.648144 0.351855 0.370943 O\n0.953967 0.046033 0.425964 O\n0.067189 0.446675 0.533364 O\n0.545456 0.454543 0.904878 O\n0.553325 0.932810 0.533364 O\n0.446675 0.067189 0.033364 O\n0.932810 0.553325 0.033364 O\n0.257738 0.162189 0.618841 O\n0.330428 0.669572 0.201956 O\n0.669572 0.330428 0.701956 O\n0.454543 0.545456 0.404878 O\n0.742262 0.837810 0.118841 O\n",
"nsites": 30,
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"density": 2.863045128527164,
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"volume": 336.06193374067726,
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"formula_full": "Al10 B2 O18",
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{
"id": "jvasp-98901",
"created_at": "2022-09-04T14:35:58.126625Z",
"updated_at": "2022-09-04T14:35:58.126638Z",
"structure_string": "Sr6 Te6 O18\n1.0\n5.962828 -0.172203 -0.066628\n-0.247310 7.862282 3.233286\n-0.425354 0.230346 11.893879\nSr Te O\n6 6 18\ndirect\n0.972017 0.471147 0.112146 Sr\n0.487307 0.762571 0.572221 Sr\n0.452579 0.784598 0.032555 Sr\n0.531916 0.089715 0.220910 Sr\n0.000287 0.748554 0.290222 Sr\n-0.015775 0.779136 0.778509 Sr\n0.019045 0.040817 0.415901 Te\n0.519485 0.097650 0.669240 Te\n0.967026 0.031903 -0.013088 Te\n0.439050 0.425637 0.895493 Te\n0.012493 0.409231 0.638484 Te\n0.480749 0.465233 0.347438 Te\n0.265094 0.569551 0.944343 O\n0.712671 0.559072 0.229581 O\n0.151808 0.577330 0.690360 O\n0.002784 0.815236 0.977002 O\n0.138989 0.490542 0.480906 O\n-0.052106 0.179279 0.250585 O\n0.633594 0.359641 0.036338 O\n0.259193 0.583917 0.227416 O\n0.247301 0.911453 0.386425 O\n0.785059 0.870915 0.414323 O\n0.227471 0.997828 0.093480 O\n0.742566 -0.013543 0.618864 O\n0.596507 -0.001864 0.839127 O\n0.642209 0.586481 0.785349 O\n0.292181 0.941035 0.654599 O\n0.425575 0.244906 0.351127 O\n0.748880 0.944300 0.111418 O\n0.179857 0.217836 0.733130 O\n",
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"formula_full": "Sr6 Te6 O18",
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},
{
"id": "jvasp-98784",
"created_at": "2022-09-04T14:35:54.300910Z",
"updated_at": "2022-09-04T14:35:54.300930Z",
"structure_string": "Pr6 Si4 Cl6 O14\n1.0\n5.328621 -0.085728 0.000000\n-2.687042 7.502149 0.000000\n0.000000 0.000000 12.144017\nPr Si Cl O\n6 4 6 14\ndirect\n0.325499 0.530769 0.895847 Pr\n0.610651 0.081594 0.877086 Pr\n0.389349 0.918406 0.377086 Pr\n0.144089 0.202719 0.620049 Pr\n0.855911 0.797281 0.120049 Pr\n0.674501 0.469231 0.395847 Pr\n0.930870 0.818641 0.822855 Si\n0.276708 0.563662 0.210507 Si\n0.069130 0.181358 0.322855 Si\n0.723293 0.436338 0.710508 Si\n0.127167 0.168139 0.993436 Cl\n0.787413 0.442771 0.996652 Cl\n0.481569 0.992311 0.619032 Cl\n0.872833 0.831861 0.493436 Cl\n0.212587 0.557228 0.496652 Cl\n0.518431 0.007689 0.119031 Cl\n0.219020 0.807720 0.859990 O\n0.724404 0.804704 0.927114 O\n0.750990 0.639990 0.750447 O\n0.022032 0.619124 0.248593 O\n0.249010 0.360009 0.250446 O\n0.457758 0.306445 0.780132 O\n0.542243 0.693555 0.280132 O\n0.780980 0.192279 0.359990 O\n0.977968 0.380875 0.748594 O\n0.275596 0.195296 0.427114 O\n0.370443 0.599417 0.083846 O\n0.941796 0.001983 0.762437 O\n0.058204 -0.001983 0.262437 O\n0.629557 0.400582 0.583846 O\n",
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"formula_full": "Pr6 Si4 Cl6 O14",
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{
"id": "jvasp-97634",
"created_at": "2022-09-04T14:35:58.668005Z",
"updated_at": "2022-09-04T14:35:58.668054Z",
"structure_string": "Ta2 P8 S10 Cl10\n1.0\n6.274399 -0.057617 -1.518116\n-3.319035 9.414212 -1.309117\n0.002158 0.055605 12.720143\nTa P S Cl\n2 8 10 10\ndirect\n0.384738 0.262125 0.149340 Ta\n0.615262 0.737874 0.850659 Ta\n0.073287 0.420856 0.690871 P\n0.956529 0.896834 0.254914 P\n0.926712 0.579143 0.309128 P\n0.751415 0.683212 0.411532 P\n0.043470 0.103165 0.745085 P\n0.120366 0.816259 0.512522 P\n0.248584 0.316787 0.588467 P\n0.879633 0.183740 0.487477 P\n0.659115 0.816430 0.311516 S\n0.989385 0.697819 0.187523 S\n0.214211 0.636073 0.447255 S\n0.830310 0.369608 0.246156 S\n0.010615 0.302180 0.812476 S\n0.785788 0.363926 0.552744 S\n0.207231 0.971533 0.413960 S\n0.169689 0.630391 0.753843 S\n0.340885 0.183569 0.688483 S\n0.792768 0.028466 0.586039 S\n0.521924 0.785556 0.014387 Cl\n0.478075 0.214443 -0.014388 Cl\n0.386440 0.487596 0.124423 Cl\n0.613560 0.512403 0.875576 Cl\n0.458007 0.056639 0.195143 Cl\n0.651056 0.683033 0.669134 Cl\n0.541992 0.943360 0.804856 Cl\n0.999261 0.845657 0.928846 Cl\n0.000738 0.154342 0.071153 Cl\n0.348944 0.316966 0.330865 Cl\n",
"nsites": 30,
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"elements": [
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"formula_full": "Ta2 P8 S10 Cl10",
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{
"id": "jvasp-88454",
"created_at": "2022-09-04T14:36:05.650092Z",
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"structure_string": "Ba6 Sr2 Nb4 O18\n1.0\n6.080671 -0.000000 0.000000\n-3.040335 5.266016 0.000000\n-0.000000 -0.000000 15.935464\nBa Sr Nb O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666668 0.876210 Ba\n0.666667 0.333333 0.376210 Ba\n0.666667 0.333333 0.123790 Ba\n0.333333 0.666668 0.623790 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666668 0.344365 Nb\n0.666667 0.333333 0.844365 Nb\n0.666667 0.333333 0.655634 Nb\n0.333333 0.666668 0.155634 Nb\n0.656324 0.828163 0.101396 O\n0.343675 0.171838 0.601396 O\n0.828162 0.656325 0.898604 O\n0.828162 0.171838 0.601396 O\n0.828162 0.656325 0.601396 O\n0.171838 0.828163 0.398604 O\n0.656324 0.828163 0.398604 O\n0.343675 0.171838 0.898604 O\n0.968965 0.484482 0.750000 O\n0.171838 0.343675 0.398604 O\n0.515518 0.031035 0.750000 O\n0.484482 0.515518 0.250000 O\n0.031035 0.515518 0.250000 O\n0.171838 0.343675 0.101396 O\n0.515518 0.484482 0.750000 O\n0.484481 0.968966 0.250000 O\n0.828162 0.171838 0.898604 O\n0.171838 0.828163 0.101396 O\n",
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"volume_molar": 10.243020494911509,
"formula_full": "Ba6 Sr2 Nb4 O18",
"formula_reduced": "Ba3SrNb2O9",
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{
"id": "jvasp-89538",
"created_at": "2022-09-04T14:36:02.030186Z",
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"structure_string": "Hg2 H16 C4 Br6 N2\n1.0\n6.400658 0.000000 0.000000\n0.000000 6.729570 -0.780066\n0.000000 0.073447 10.163604\nHg H C Br N\n2 16 4 6 2\ndirect\n0.750000 0.570962 0.138210 Hg\n0.250000 0.429039 0.861789 Hg\n0.616984 0.979128 0.826122 H\n0.889523 0.155558 0.610161 H\n0.116984 0.020872 0.173877 H\n0.610477 0.155558 0.610161 H\n0.250000 0.232933 0.170780 H\n0.611076 0.780584 0.612687 H\n0.388925 0.219416 0.387312 H\n0.250000 0.964209 0.527552 H\n0.750000 0.767067 0.829219 H\n0.750000 0.035791 0.472447 H\n0.888925 0.780584 0.612687 H\n0.383016 0.020872 0.173877 H\n0.883016 0.979128 0.826122 H\n0.110477 0.844442 0.389838 H\n0.389523 0.844442 0.389838 H\n0.111075 0.219416 0.387312 H\n0.750000 0.065843 0.581095 C\n0.250000 0.934157 0.418905 C\n0.250000 0.129584 0.358706 C\n0.750000 0.870417 0.641293 C\n0.750000 0.432509 0.886648 Br\n0.750000 0.971109 0.131153 Br\n0.250000 0.567492 0.113351 Br\n0.750000 0.480005 0.372121 Br\n0.250000 0.519995 0.627878 Br\n0.250000 0.028891 0.868846 Br\n0.250000 0.097211 0.210075 N\n0.750000 0.902790 0.789924 N\n",
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],
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"density_atomic": 0.06846962364443232,
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"volume_molar": 8.795346665367127,
"formula_full": "Hg2 H16 C4 Br6 N2",
"formula_reduced": "HgH8C2Br3N",
"formula_anonymous": "ABC2D3E8",
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"spacegroup": 11
},
{
"id": "jvasp-99358",
"created_at": "2022-09-04T14:36:07.513679Z",
"updated_at": "2022-09-04T14:36:07.513705Z",
"structure_string": "Mg2 Ti4 P4 O20\n1.0\n7.406678 -0.059884 0.000000\n-3.749494 6.435233 0.000000\n0.000000 0.000000 7.421734\nMg Ti P O\n2 4 4 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500000 0.500000 Mg\n0.024666 0.292066 0.722330 Ti\n0.975335 0.707935 0.277669 Ti\n0.524667 0.792066 0.777669 Ti\n0.475334 0.207934 0.222331 Ti\n0.750266 0.994368 0.376472 P\n0.250266 0.494368 0.123527 P\n0.249735 0.005632 0.623527 P\n0.749735 0.505633 0.876472 P\n0.097749 0.313961 0.998006 O\n0.369548 0.927265 0.736681 O\n0.902252 0.686039 0.001994 O\n0.228678 -0.003154 0.161322 O\n0.869548 0.427266 0.763318 O\n0.919241 0.176899 0.489710 O\n0.728678 0.496846 0.338677 O\n0.580760 0.323102 0.989709 O\n0.771323 0.003155 0.838677 O\n0.630453 0.072735 0.263318 O\n0.597749 0.813961 0.501993 O\n0.852943 0.911619 0.246412 O\n0.402252 0.186039 0.498006 O\n0.352942 0.411619 0.253588 O\n0.080760 0.823101 0.510290 O\n0.147058 0.088381 0.753588 O\n0.647059 0.588381 0.746411 O\n0.130453 0.572734 0.236682 O\n0.271323 0.503154 0.661322 O\n0.419241 0.676899 0.010290 O\n",
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"formula_full": "Mg2 Ti4 P4 O20",
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}
]
}