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{
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"results": [
{
"id": "jvasp-12525",
"created_at": "2022-09-04T14:36:47.808237Z",
"updated_at": "2022-09-04T14:36:47.808254Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n7.392435 0.000000 -2.613621\n-3.696218 6.402037 -2.613621\n0.000000 0.000000 7.840862\nHg S Cl\n6 4 4\ndirect\n0.750000 0.945212 0.195212 Hg\n0.304789 0.250000 0.554788 Hg\n0.554789 0.304789 0.250000 Hg\n0.195212 0.750000 0.945212 Hg\n0.945212 0.195212 0.750000 Hg\n0.250000 0.554789 0.304789 Hg\n-0.000000 0.964441 0.500000 S\n0.500000 -0.000000 0.964440 S\n0.964441 0.500000 0.000000 S\n0.535560 0.535560 0.535560 S\n-0.000000 0.478691 0.500000 Cl\n0.500000 -0.000000 0.478691 Cl\n0.021309 0.021309 0.021309 Cl\n0.478691 0.500000 0.000000 Cl\n",
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{
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"updated_at": "2022-09-04T14:36:54.323663Z",
"structure_string": "N6 O12\n1.0\n6.953948 -0.000000 -2.458592\n-3.476974 6.022297 -2.458592\n0.000000 0.000000 7.375776\nN O\n6 12\ndirect\n0.250001 0.609270 0.359271 N\n0.140731 0.750000 0.890731 N\n0.359270 0.250000 0.609271 N\n0.750001 0.890730 0.140731 N\n0.609271 0.359270 0.250001 N\n0.890730 0.140730 0.750001 N\n0.585005 0.518078 0.271323 O\n0.186319 0.933073 0.914996 O\n0.271323 0.585005 0.518078 O\n0.914996 0.186318 0.933074 O\n0.566928 0.753246 0.981924 O\n0.228678 0.746755 0.313683 O\n0.981923 0.566928 0.753246 O\n0.753246 0.981923 0.566929 O\n0.933074 0.914996 0.186319 O\n0.518078 0.271323 0.585006 O\n0.746755 0.313682 0.228678 O\n0.313683 0.228678 0.746755 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "N-O",
"density": 1.4839141482259235,
"density_atomic": 0.058273509989850494,
"volume": 308.88820671922906,
"volume_molar": 10.33426811092875,
"formula_full": "N6 O12",
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"spacegroup": 199
},
{
"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",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Na-O-Sn",
"density": 4.705405545034234,
"density_atomic": 0.0598544524190227,
"volume": 233.90072808602918,
"volume_molar": 10.06130791714681,
"formula_full": "Na4 Sn4 O6",
"formula_reduced": "Na2Sn2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.8623459857142859,
"spacegroup": 199
},
{
"id": "jvasp-33069",
"created_at": "2022-09-04T14:37:00.856163Z",
"updated_at": "2022-09-04T14:37:00.856185Z",
"structure_string": "Sb4 H12 O4 F24\n1.0\n-5.045475 5.045475 5.045475\n5.045475 -5.045475 5.045475\n5.045475 5.045475 -5.045475\nSb H O F\n4 12 4 24\ndirect\n0.500000 0.000000 0.003780 Sb\n0.000000 0.003780 0.500000 Sb\n0.003780 0.500000 0.000000 Sb\n0.496220 0.496220 0.496220 Sb\n0.001699 0.973160 0.872234 H\n0.973160 0.872234 0.001699 H\n0.627765 0.600926 0.129464 H\n0.498300 0.370535 0.971462 H\n0.526838 0.528537 0.899073 H\n0.872234 0.001699 0.973160 H\n0.899073 0.526838 0.528537 H\n0.129464 0.627765 0.600926 H\n0.528537 0.899073 0.526838 H\n0.600926 0.129464 0.627765 H\n0.370535 0.971462 0.498300 H\n0.971462 0.498300 0.370535 H\n0.500000 0.000000 0.521430 O\n0.000000 0.521430 0.500000 O\n0.521430 0.500000 0.000000 O\n0.978569 0.978569 0.978569 O\n0.459675 0.161914 0.906198 F\n0.702238 0.040324 0.946522 F\n0.161914 0.906198 0.459675 F\n0.040324 0.946522 0.702238 F\n0.553476 0.593801 0.755715 F\n0.946522 0.702238 0.040324 F\n0.744284 0.338086 0.797761 F\n0.906198 0.459675 0.161914 F\n0.338086 0.797761 0.744284 F\n0.797761 0.744284 0.338086 F\n0.417574 0.250979 0.461893 F\n0.544319 0.833404 0.082426 F\n0.461893 0.417574 0.250979 F\n0.082426 0.544319 0.833404 F\n0.249021 0.666594 0.210912 F\n0.038106 0.289087 0.955679 F\n0.210912 0.249021 0.666594 F\n0.955679 0.038106 0.289087 F\n0.833404 0.082426 0.544319 F\n0.289087 0.955679 0.038106 F\n0.755715 0.553476 0.593801 F\n0.666594 0.210912 0.249021 F\n0.250979 0.461893 0.417574 F\n0.593801 0.755715 0.553476 F\n",
"nsites": 44,
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"elements": [
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"H",
"O",
"F"
],
"chemical_system": "F-H-O-Sb",
"density": 3.293801418400856,
"density_atomic": 0.08564194251360233,
"volume": 513.766954702266,
"volume_molar": 7.0317657251217955,
"formula_full": "Sb4 H12 O4 F24",
"formula_reduced": "SbH3OF6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.0223364813636362,
"spacegroup": 199
},
{
"id": "jvasp-10141",
"created_at": "2022-09-04T14:37:10.371516Z",
"updated_at": "2022-09-04T14:37:10.371529Z",
"structure_string": "Hg6 S4 F4\n1.0\n6.725481 0.000000 -2.377816\n-3.362740 5.824438 -2.377816\n-0.000000 -0.000000 7.133450\nHg S F\n6 4 4\ndirect\n0.750000 0.921507 0.171506 Hg\n0.328494 0.250000 0.578493 Hg\n0.578494 0.328494 0.250000 Hg\n0.171507 0.750000 0.921506 Hg\n0.921506 0.171507 0.749999 Hg\n0.250000 0.578494 0.328493 Hg\n0.919924 0.500000 -0.000001 S\n0.500000 0.000000 0.919924 S\n0.580076 0.580076 0.580075 S\n0.000000 0.919925 0.500000 S\n0.431963 0.500000 -0.000000 F\n0.500000 0.000000 0.431962 F\n0.000000 0.431963 0.500000 F\n0.068037 0.068037 0.068037 F\n",
"nsites": 14,
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"elements": [
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"S",
"F"
],
"chemical_system": "F-Hg-S",
"density": 8.365869576190093,
"density_atomic": 0.05010153563543727,
"volume": 279.43255276386526,
"volume_molar": 12.019872611929454,
"formula_full": "Hg6 S4 F4",
"formula_reduced": "Hg3(SF)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-24629",
"created_at": "2022-09-04T14:37:18.532430Z",
"updated_at": "2022-09-04T14:37:18.532452Z",
"structure_string": "Hg6 Te4 Cl4\n1.0\n7.708041 -0.000000 -2.725204\n-3.854020 6.675359 -2.725204\n-0.000000 -0.000000 8.175611\nHg Te Cl\n6 4 4\ndirect\n0.250000 0.564261 0.314261 Hg\n0.935739 0.185739 0.750000 Hg\n0.185739 0.750000 0.935740 Hg\n0.564261 0.314261 0.250000 Hg\n0.314261 0.250000 0.564261 Hg\n0.750000 0.935739 0.185740 Hg\n0.571057 0.571057 0.571057 Te\n0.000000 0.928944 0.500000 Te\n0.500000 0.000000 0.928944 Te\n0.928943 0.500000 1.000001 Te\n0.044696 0.044696 0.044696 Cl\n0.000000 0.455305 0.500000 Cl\n0.500000 0.000000 0.455305 Cl\n0.455304 0.500000 1.000000 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Te",
"Cl"
],
"chemical_system": "Cl-Hg-Te",
"density": 7.325380236284051,
"density_atomic": 0.03328044872705916,
"volume": 420.6674049024193,
"volume_molar": 18.095130896187737,
"formula_full": "Hg6 Te4 Cl4",
"formula_reduced": "Hg3(TeCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-24630",
"created_at": "2022-09-04T14:37:18.607856Z",
"updated_at": "2022-09-04T14:37:18.607874Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n7.917520 0.000000 -2.799266\n-3.958760 6.856773 -2.799266\n-0.000000 0.000000 8.397798\nHg Te Br\n6 4 4\ndirect\n0.750000 0.940242 0.190242 Hg\n0.309758 0.250000 0.559757 Hg\n0.559758 0.309757 0.250000 Hg\n0.190243 0.750000 0.940242 Hg\n0.940242 0.190243 0.750000 Hg\n0.250000 0.559757 0.309757 Hg\n0.941763 0.500000 -0.000001 Te\n0.500000 -0.000000 0.941763 Te\n0.558237 0.558237 0.558237 Te\n-0.000000 0.941762 0.499999 Te\n0.468120 0.500000 -0.000001 Br\n0.500000 -0.000000 0.468120 Br\n-0.000000 0.468120 0.500000 Br\n0.031880 0.031880 0.031880 Br\n",
"nsites": 14,
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"elements": [
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"Te",
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],
"chemical_system": "Br-Hg-Te",
"density": 7.406804281715406,
"density_atomic": 0.03070815122590451,
"volume": 455.90501026939074,
"volume_molar": 19.61088675022512,
"formula_full": "Hg6 Te4 Br4",
"formula_reduced": "Hg3(TeBr)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-24628",
"created_at": "2022-09-04T14:37:18.173195Z",
"updated_at": "2022-09-04T14:37:18.173205Z",
"structure_string": "Hg6 Se4 Cl4\n1.0\n7.499708 -0.000000 -2.651548\n-3.749854 6.494937 -2.651548\n0.000000 0.000000 7.954642\nHg Se Cl\n6 4 4\ndirect\n0.750001 0.940205 0.190205 Hg\n0.309795 0.250000 0.559795 Hg\n0.559795 0.309795 0.250000 Hg\n0.190206 0.750000 0.940205 Hg\n0.940205 0.190205 0.750000 Hg\n0.250000 0.559795 0.309795 Hg\n0.947195 0.500000 -0.000000 Se\n0.500000 -0.000000 0.947194 Se\n0.552806 0.552806 0.552806 Se\n0.000001 0.947195 0.500000 Se\n0.468501 0.500000 -0.000000 Cl\n0.500000 -0.000000 0.468500 Cl\n0.000000 0.468500 0.500000 Cl\n0.031500 0.031500 0.031500 Cl\n",
"nsites": 14,
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"elements": [
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"Se",
"Cl"
],
"chemical_system": "Cl-Hg-Se",
"density": 7.119163909767298,
"density_atomic": 0.03613167535247284,
"volume": 387.4716537062499,
"volume_molar": 16.667205993778666,
"formula_full": "Hg6 Se4 Cl4",
"formula_reduced": "Hg3(SeCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-23869",
"created_at": "2022-09-04T14:37:41.769067Z",
"updated_at": "2022-09-04T14:37:41.769095Z",
"structure_string": "Bi4 Pd6 S4\n1.0\n6.889098 -0.000000 -2.435664\n-3.444548 5.966134 -2.435664\n0.000000 0.000000 7.306992\nBi Pd S\n4 6 4\ndirect\n0.492221 0.500000 0.000000 Bi\n0.500000 0.000000 0.492222 Bi\n-0.000000 0.492221 0.500000 Bi\n0.007778 0.007778 0.007778 Bi\n0.250000 0.530138 0.280139 Pd\n0.969861 0.219861 0.750001 Pd\n0.219861 0.749999 0.969861 Pd\n0.530139 0.280139 0.250000 Pd\n0.280139 0.250000 0.530139 Pd\n0.750000 0.969861 0.219862 Pd\n0.944508 0.500000 0.000001 S\n0.555492 0.555492 0.555492 S\n0.500000 -0.000000 0.944508 S\n-0.000001 0.944507 0.500000 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.861510774384644,
"density_atomic": 0.04661589615138586,
"volume": 300.32673735445906,
"volume_molar": 12.918642045286445,
"formula_full": "Bi4 Pd6 S4",
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"spacegroup": 199
},
{
"id": "jvasp-40165",
"created_at": "2022-09-04T14:38:07.913981Z",
"updated_at": "2022-09-04T14:38:07.914003Z",
"structure_string": "Cu4 H12 N4 Cl4\n1.0\n-4.180805 4.180805 4.180805\n-4.180805 -4.180805 -4.180805\n4.180805 -4.180805 4.180805\nCu H N Cl\n4 12 4 4\ndirect\n0.000000 0.243549 0.000000 Cu\n0.499999 0.499999 0.243549 Cu\n0.756450 0.256450 0.256450 Cu\n0.743549 0.000000 0.499999 Cu\n0.134903 0.969470 0.988653 H\n0.646249 0.511345 0.980816 H\n0.488654 0.634903 0.969470 H\n0.853750 0.834568 0.865095 H\n0.019183 0.530528 0.665431 H\n0.365096 0.353750 0.834568 H\n0.165431 0.519182 0.530528 H\n0.030529 0.665431 0.519182 H\n0.480816 0.146249 0.511345 H\n0.334568 0.865095 0.353750 H\n0.011346 0.980816 0.146249 H\n0.469471 0.988653 0.634903 H\n0.499999 0.499999 0.980359 N\n0.000000 0.980359 0.000000 N\n0.480359 0.000000 0.499999 N\n0.019640 0.519639 0.519639 N\n0.499999 0.499999 0.536689 Cl\n0.000000 0.536689 0.000000 Cl\n0.036689 0.000000 0.499999 Cl\n0.463310 0.963310 0.963310 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"N",
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],
"chemical_system": "Cl-Cu-H-N",
"density": 2.6365612067643243,
"density_atomic": 0.08210536102352524,
"volume": 292.3073438910207,
"volume_molar": 7.3346498753893865,
"formula_full": "Cu4 H12 N4 Cl4",
"formula_reduced": "CuH3NCl",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.2448696279166667,
"spacegroup": 199
},
{
"id": "jvasp-57386",
"created_at": "2022-09-04T14:38:15.523406Z",
"updated_at": "2022-09-04T14:38:15.523426Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.228080 0.000000 -2.909064\n-4.114041 7.125726 -2.909064\n-0.000000 -0.000000 8.727196\nBa Fe Cl O\n6 4 4 10\ndirect\n0.250000 0.652866 0.402866 Ba\n0.402865 0.250000 0.652866 Ba\n0.847135 0.097135 0.750001 Ba\n0.750000 0.847135 0.097136 Ba\n0.652865 0.402865 0.250001 Ba\n0.097135 0.750000 0.847136 Ba\n0.186594 0.186594 0.186594 Fe\n0.313406 0.500000 0.000001 Fe\n0.500000 -0.000000 0.313407 Fe\n0.000000 0.313406 0.500000 Fe\n0.885390 0.500000 0.000001 Cl\n0.500000 0.000000 0.885391 Cl\n0.000000 0.885391 0.500001 Cl\n0.614610 0.614610 0.614611 Cl\n0.500000 0.000000 0.523589 O\n0.250000 0.388998 0.138999 O\n0.388998 0.138998 0.250000 O\n0.000000 0.523588 0.500001 O\n0.750000 0.111002 0.361002 O\n0.523588 0.500000 0.000001 O\n0.138998 0.250000 0.388999 O\n0.976412 0.976412 0.976414 O\n0.111002 0.361002 0.750001 O\n0.361002 0.750000 0.111003 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Fe",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Fe-O",
"density": 4.378308280055002,
"density_atomic": 0.046903892700773865,
"volume": 511.684609060263,
"volume_molar": 12.83931975202698,
"formula_full": "Ba6 Fe4 Cl4 O10",
"formula_reduced": "Ba3Fe2Cl2O5",
"formula_anonymous": "A2B2C3D5",
"energy_above_hull": 1.6796320454166669,
"spacegroup": 199
},
{
"id": "jvasp-12331",
"created_at": "2022-09-04T14:38:15.527761Z",
"updated_at": "2022-09-04T14:38:15.527789Z",
"structure_string": "K4 Pb4 O6\n1.0\n6.888546 -0.000000 -2.435469\n-3.444272 5.965656 -2.435469\n0.000000 -0.000000 7.306406\nK Pb O\n4 4 6\ndirect\n0.446387 0.500000 0.000000 K\n0.053613 0.053613 0.053613 K\n0.000000 0.446387 0.500000 K\n0.500000 0.000000 0.446387 K\n0.500000 0.000000 0.978738 Pb\n0.000001 0.978739 0.500001 Pb\n0.521263 0.521262 0.521263 Pb\n0.978739 0.500000 0.000000 Pb\n0.750001 0.956319 0.206319 O\n0.250001 0.543682 0.293682 O\n0.956320 0.206319 0.750000 O\n0.206319 0.750001 0.956320 O\n0.293682 0.250000 0.543682 O\n0.543682 0.293681 0.250000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.979452028633804,
"density_atomic": 0.046627106397584675,
"volume": 300.25453178722694,
"volume_molar": 12.915536101789822,
"formula_full": "K4 Pb4 O6",
"formula_reduced": "K2Pb2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.753121162857143,
"spacegroup": 199
}
]
}