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{
"id": "jvasp-63064",
"created_at": "2022-09-04T14:35:47.541495Z",
"updated_at": "2022-09-04T14:35:47.541526Z",
"structure_string": "Sr12 Ta4 As12 O4\n1.0\n6.417250 0.000000 0.000000\n-0.000000 10.732969 0.000000\n0.000000 0.000000 12.978789\nSr Ta As O\n12 4 12 4\ndirect\n0.730917 0.750000 0.628145 Sr\n0.769083 0.250000 0.128145 Sr\n0.269083 0.250000 0.371855 Sr\n0.230917 0.750000 0.871855 Sr\n0.753149 0.956642 0.371690 Sr\n0.746851 0.043358 0.871690 Sr\n0.246851 0.456642 0.628310 Sr\n0.253149 0.543358 0.128310 Sr\n0.246851 0.043358 0.628310 Sr\n0.253149 0.956642 0.128310 Sr\n0.753149 0.543358 0.371690 Sr\n0.746851 0.456642 0.871690 Sr\n0.841154 0.250000 0.549137 Ta\n0.658846 0.750000 0.049137 Ta\n0.158846 0.750000 0.450863 Ta\n0.341154 0.250000 0.950863 Ta\n0.236942 0.452586 0.876115 As\n0.263058 0.547414 0.376115 As\n0.763058 0.952586 0.123885 As\n0.736942 0.047414 0.623885 As\n0.763058 0.547414 0.123885 As\n0.736942 0.452586 0.623885 As\n0.263058 0.952586 0.376115 As\n0.735719 0.750000 0.863660 As\n0.764281 0.250000 0.363660 As\n0.264281 0.250000 0.136340 As\n0.235719 0.750000 0.636340 As\n0.236942 0.047414 0.876115 As\n0.136783 0.250000 0.555110 O\n0.863217 0.750000 0.444890 O\n0.636783 0.250000 0.944890 O\n0.363217 0.750000 0.055110 O\n",
"nsites": 32,
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{
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"created_at": "2022-09-04T14:35:45.161727Z",
"updated_at": "2022-09-04T14:35:45.161752Z",
"structure_string": "Li3 Co1 O1 F3\n1.0\n2.851157 0.000000 -0.000000\n0.000000 2.851157 0.000000\n-0.000000 0.000000 8.481819\nLi Co O F\n3 1 1 3\ndirect\n0.000000 0.000000 0.241789 Li\n0.000000 0.000000 0.758211 Li\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Co\n0.000000 0.000000 0.500000 O\n0.500001 0.500001 0.234784 F\n0.500001 0.500001 0.765216 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 8,
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"density_atomic": 0.11602690867266623,
"volume": 68.94952292980163,
"volume_molar": 5.190296655226413,
"formula_full": "Li3 Co1 O1 F3",
"formula_reduced": "Li3CoOF3",
"formula_anonymous": "ABC3D3",
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"spacegroup": 123
},
{
"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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],
"chemical_system": "Li-Mn-N-Sr",
"density": 3.6561764354994852,
"density_atomic": 0.0857561301153678,
"volume": 186.57558332535746,
"volume_molar": 7.022402657277572,
"formula_full": "Sr2 Li6 Mn2 N6",
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"spacegroup": 148
},
{
"id": "jvasp-29404",
"created_at": "2022-09-04T14:37:59.073569Z",
"updated_at": "2022-09-04T14:37:59.073588Z",
"structure_string": "Hg12 Sb4 As4 S12\n1.0\n4.436076 0.000000 0.000000\n0.000000 11.767501 -0.378967\n0.000000 0.001477 15.988525\nHg Sb As S\n12 4 4 12\ndirect\n0.265896 0.629885 0.574056 Hg\n0.137519 0.118580 0.818712 Hg\n0.362481 0.618580 0.318712 Hg\n0.217806 0.108990 0.312816 Hg\n0.765896 0.870115 0.925944 Hg\n0.782195 0.891010 0.687184 Hg\n0.637520 0.381420 0.681288 Hg\n0.234105 0.129885 0.074056 Hg\n0.734105 0.370115 0.425944 Hg\n0.862482 0.881420 0.181288 Hg\n0.282194 0.608990 0.812816 Hg\n0.717806 0.391010 0.187184 Hg\n0.693055 0.357502 0.948698 Sb\n0.806946 0.857502 0.448698 Sb\n0.306946 0.642498 0.051302 Sb\n0.193055 0.142499 0.551302 Sb\n0.648355 0.597974 0.691212 As\n0.851647 0.097974 0.191212 As\n0.351646 0.402026 0.308788 As\n0.148354 0.902026 0.808788 As\n0.063899 0.327303 0.832559 S\n0.926366 0.617568 0.930229 S\n0.073635 0.382433 0.069771 S\n0.936102 0.672697 0.167441 S\n0.426366 0.882433 0.569772 S\n0.879818 0.645935 0.463680 S\n0.436102 0.827303 0.332559 S\n0.573635 0.117568 0.430229 S\n0.379817 0.854065 0.036320 S\n0.563899 0.172697 0.667442 S\n0.120183 0.354065 0.536320 S\n0.620184 0.145935 0.963680 S\n",
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{
"id": "jvasp-99190",
"created_at": "2022-09-04T14:36:32.172566Z",
"updated_at": "2022-09-04T14:36:32.172591Z",
"structure_string": "Na12 V4 S12 O4\n1.0\n5.905700 -0.000000 0.000000\n0.000000 9.640331 0.000000\n0.000000 0.000000 11.844491\nNa V S O\n12 4 12 4\ndirect\n0.249080 0.456039 0.130276 Na\n0.233980 0.750000 0.369614 Na\n0.250920 0.956039 0.630276 Na\n0.749081 0.043961 0.369723 Na\n0.266020 0.250000 0.869614 Na\n0.249080 0.043961 0.130276 Na\n0.250920 0.543961 0.630276 Na\n0.733980 0.750000 0.130386 Na\n0.749081 0.456039 0.369723 Na\n0.750920 0.956039 0.869723 Na\n0.766020 0.250000 0.630386 Na\n0.750920 0.543961 0.869723 Na\n0.655802 0.750000 0.547078 V\n0.844198 0.250000 0.047079 V\n0.344198 0.250000 0.452921 V\n0.155802 0.750000 0.952921 V\n0.749879 0.750000 0.367852 S\n0.272242 0.559167 0.873893 S\n0.272242 0.940832 0.873893 S\n0.772242 0.940832 0.626107 S\n0.727758 0.059168 0.126107 S\n0.772242 0.559167 0.626107 S\n0.750122 0.250000 0.867851 S\n0.227758 0.440832 0.373893 S\n0.250122 0.250000 0.632149 S\n0.227758 0.059168 0.373893 S\n0.249879 0.750000 0.132148 S\n0.727758 0.440832 0.126107 S\n0.870130 0.750000 0.947223 O\n0.629870 0.250000 0.447223 O\n0.370130 0.750000 0.552777 O\n0.129870 0.250000 0.052777 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.047453718393796786,
"volume": 674.3412546609432,
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"formula_full": "Na12 V4 S12 O4",
"formula_reduced": "Na3VS3O",
"formula_anonymous": "ABC3D3",
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"spacegroup": 62
},
{
"id": "jvasp-10871",
"created_at": "2022-09-04T14:37:03.339221Z",
"updated_at": "2022-09-04T14:37:03.339242Z",
"structure_string": "Na6 P2 S6 O2\n1.0\n5.907320 0.000000 0.000000\n0.000000 7.344971 -1.442535\n0.000000 -0.008726 7.485281\nNa P S O\n6 2 6 2\ndirect\n0.252970 0.085909 0.318160 Na\n0.705065 0.369456 0.630544 Na\n0.205065 0.630544 0.369456 Na\n0.252970 0.681839 0.914090 Na\n0.752970 0.914090 0.681839 Na\n0.752970 0.318160 0.085909 Na\n0.145784 0.205302 0.794697 P\n0.645784 0.794697 0.205302 P\n0.273379 0.951544 0.687123 S\n0.229346 0.381075 0.618925 S\n0.729346 0.618925 0.381075 S\n0.773379 0.048455 0.312876 S\n0.273379 0.312877 0.048455 S\n0.773379 0.687123 0.951544 S\n0.885207 0.195514 0.804486 O\n0.385206 0.804486 0.195514 O\n",
"nsites": 16,
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],
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"density": 2.169737676413948,
"density_atomic": 0.04927546543856005,
"volume": 324.70520283466163,
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"formula_full": "Na6 P2 S6 O2",
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},
{
"id": "jvasp-43184",
"created_at": "2022-09-04T14:36:58.531698Z",
"updated_at": "2022-09-04T14:36:58.531726Z",
"structure_string": "Li6 Fe2 O2 F6\n1.0\n-2.922712 0.011436 -0.007288\n1.427157 4.905855 -0.033081\n-0.039383 -1.850009 -9.911652\nLi Fe O F\n6 2 2 6\ndirect\n0.756327 0.507918 0.131914 Li\n0.498201 0.001483 0.249991 Li\n0.498132 0.001386 0.749966 Li\n0.989026 -0.002302 0.496339 Li\n0.240043 0.495010 0.368078 Li\n0.007330 0.005157 0.003631 Li\n0.718534 0.487463 0.646454 Fe\n0.277815 0.515354 0.853522 Fe\n0.904770 0.776689 0.821003 O\n0.091553 0.226121 0.678971 O\n0.871493 0.749139 0.311387 F\n0.610945 0.244330 0.428161 F\n0.633930 0.268349 0.951498 F\n0.124931 0.253809 0.188610 F\n0.385463 0.758602 0.071829 F\n0.362437 0.734529 0.548495 F\n",
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],
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"density": 3.4886027057218305,
"density_atomic": 0.11229982752797828,
"volume": 142.47573083773236,
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"formula_full": "Li6 Fe2 O2 F6",
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"formula_anonymous": "ABC3D3",
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"spacegroup": 2
},
{
"id": "jvasp-43093",
"created_at": "2022-09-04T14:36:05.742918Z",
"updated_at": "2022-09-04T14:36:05.742948Z",
"structure_string": "Li1 Sb1 Te3 O12\n1.0\n5.046461 0.000560 0.001476\n0.002956 5.339136 0.045252\n0.002725 0.488084 7.338365\nLi Sb Te O\n1 1 3 12\ndirect\n0.000917 0.420811 0.212657 Li\n0.997457 0.002746 0.997869 Sb\n0.497831 0.510071 0.997226 Te\n0.001096 0.001956 0.507453 Te\n0.502331 0.507766 0.505883 Te\n0.308619 0.207264 0.076851 O\n0.184886 0.325652 0.436339 O\n0.823508 0.339864 0.949564 O\n0.356951 0.503959 0.750584 O\n0.638695 0.517366 0.254953 O\n0.819776 0.685629 0.574948 O\n0.143146 0.005263 0.747715 O\n0.665642 0.828961 0.935959 O\n0.872804 0.029992 0.259671 O\n0.685138 0.191890 0.577344 O\n0.184204 0.685367 0.075737 O\n0.317011 0.821043 0.432045 O\n",
"nsites": 17,
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"elements": [
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"density": 5.9114921283365165,
"density_atomic": 0.08602737381384308,
"volume": 197.6115188264,
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"formula_full": "Li1 Sb1 Te3 O12",
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{
"id": "jvasp-47635",
"created_at": "2022-09-04T14:36:34.194937Z",
"updated_at": "2022-09-04T14:36:34.194950Z",
"structure_string": "Li1 Sb1 Te3 O12\n1.0\n0.000000 4.815987 -0.009497\n8.538039 0.000000 0.000000\n0.000000 -0.031960 -5.232938\nLi Sb Te O\n1 1 3 12\ndirect\n0.500000 0.793482 0.500000 Li\n0.000000 0.902577 0.000000 Sb\n0.500000 0.583777 0.000000 Te\n0.500000 0.397961 0.500000 Te\n-0.000000 0.086759 0.500000 Te\n0.783268 0.070171 0.806575 O\n0.246234 0.248293 0.645407 O\n0.222217 0.922140 0.676783 O\n0.289145 0.572892 0.677940 O\n0.710856 0.572892 0.322061 O\n0.753767 0.248293 0.354594 O\n0.738824 0.741913 0.851224 O\n0.216732 0.070171 0.193426 O\n0.261176 0.741913 0.148777 O\n0.284503 0.418673 0.183241 O\n0.777784 0.922140 0.323218 O\n0.715497 0.418673 0.816760 O\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.07900501528767952,
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"formula_full": "Li1 Sb1 Te3 O12",
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{
"id": "jvasp-50745",
"created_at": "2022-09-04T14:36:38.487602Z",
"updated_at": "2022-09-04T14:36:38.487629Z",
"structure_string": "Li1 Sb1 Te3 O12\n1.0\n-5.061071 -0.000101 0.001370\n-0.000722 -5.322114 -0.032805\n0.016815 0.484063 7.334552\nLi Sb Te O\n1 1 3 12\ndirect\n0.497506 0.925399 0.787754 Li\n0.998785 0.005935 0.006455 Sb\n0.002550 0.003573 0.496817 Te\n0.498753 0.501435 0.002358 Te\n0.501291 0.497629 0.494146 Te\n0.676259 0.189869 0.927732 O\n0.321265 0.182005 0.426974 O\n0.815868 0.318950 0.570167 O\n0.180013 0.334686 0.066384 O\n0.368304 0.521684 0.744920 O\n0.801284 0.692328 0.924731 O\n0.858561 0.002089 0.256774 O\n0.186652 0.685679 0.425132 O\n0.683733 0.819443 0.566857 O\n0.334484 0.828503 0.051852 O\n0.644518 0.501830 0.249456 O\n0.135576 0.010513 0.744262 O\n",
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],
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"density_atomic": 0.08608454083064093,
"volume": 197.48028898063217,
"volume_molar": 6.995612338628494,
"formula_full": "Li1 Sb1 Te3 O12",
"formula_reduced": "LiSb(TeO4)3",
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{
"id": "jvasp-48879",
"created_at": "2022-09-04T14:35:52.224430Z",
"updated_at": "2022-09-04T14:35:52.224452Z",
"structure_string": "Li1 V1 Te3 O12\n1.0\n4.966346 -0.001572 0.000982\n-0.004918 5.299546 -0.024328\n-0.006267 -0.499465 7.282438\nLi V Te O\n1 1 3 12\ndirect\n0.501089 0.933752 0.795818 Li\n0.002835 0.004755 0.019924 V\n0.505156 0.495972 0.998552 Te\n0.007049 0.003209 0.504397 Te\n0.498734 0.499096 0.492991 Te\n0.690061 0.188255 0.933897 O\n0.818969 0.322566 0.568647 O\n0.184961 0.307619 0.057511 O\n0.646261 0.509348 0.248536 O\n0.361931 0.515977 0.744354 O\n0.178609 0.681787 0.420243 O\n0.877852 0.005537 0.248507 O\n0.298641 0.814198 0.048825 O\n0.134292 0.004972 0.746601 O\n0.324185 0.181459 0.420124 O\n0.794485 0.714616 0.932170 O\n0.674886 0.824483 0.565103 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 5.482950782455098,
"density_atomic": 0.0887224021325989,
"volume": 191.6088788330243,
"volume_molar": 6.78762140704857,
"formula_full": "Li1 V1 Te3 O12",
"formula_reduced": "LiV(TeO4)3",
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{
"id": "jvasp-49834",
"created_at": "2022-09-04T14:37:09.102310Z",
"updated_at": "2022-09-04T14:37:09.102320Z",
"structure_string": "Li1 Nb1 Te3 O12\n1.0\n5.084914 0.002763 -0.000317\n0.010058 5.366163 0.040747\n0.000394 0.452721 7.391231\nLi Nb Te O\n1 1 3 12\ndirect\n0.001533 0.424765 0.213165 Li\n0.995294 0.004714 0.994251 Nb\n0.494432 0.510006 0.999316 Te\n0.001509 0.002766 0.504529 Te\n0.504051 0.508120 0.506464 Te\n0.305228 0.211612 0.066191 O\n0.188590 0.323227 0.435910 O\n0.810534 0.333811 0.955203 O\n0.361952 0.508206 0.750533 O\n0.637419 0.513813 0.256156 O\n0.818912 0.690011 0.574040 O\n0.128214 0.008680 0.746673 O\n0.674505 0.820963 0.947097 O\n0.885989 0.023730 0.260926 O\n0.688864 0.195788 0.576708 O\n0.186775 0.687662 0.072083 O\n0.316192 0.817711 0.433551 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Li-Nb-O-Te",
"density": 5.557244868743555,
"density_atomic": 0.0843309813583523,
"volume": 201.58664972438729,
"volume_molar": 7.141077529276915,
"formula_full": "Li1 Nb1 Te3 O12",
"formula_reduced": "LiNb(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy_above_hull": 2.7052814529411764,
"spacegroup": 1
}
]
}