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"results": [
{
"id": "jvasp-59682",
"created_at": "2022-09-04T14:36:59.884470Z",
"updated_at": "2022-09-04T14:36:59.884503Z",
"structure_string": "Rb1 Hg1 N3 O6\n1.0\n5.854284 -0.000000 0.000000\n-0.000000 5.854284 -0.000000\n-0.000000 -0.000000 5.854284\nRb Hg N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.712519 O\n0.000000 0.712519 0.500000 O\n0.000000 0.287480 0.500000 O\n0.500000 0.000000 0.287480 O\n0.287480 0.500000 0.000000 O\n0.712519 0.500000 0.000000 O\n",
"nsites": 11,
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"elements": [
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"formula_full": "Rb1 Hg1 N3 O6",
"formula_reduced": "RbHg(NO2)3",
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"spacegroup": 200
},
{
"id": "jvasp-49726",
"created_at": "2022-09-04T14:37:20.197305Z",
"updated_at": "2022-09-04T14:37:20.197325Z",
"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409717 0.001523 -0.181481\n-0.186736 6.406996 -0.181481\n0.001479 0.001523 6.412286\nCa Fe Rh O\n6 2 2 12\ndirect\n0.618827 0.881173 0.250000 Ca\n0.250000 0.618827 0.881174 Ca\n0.881173 0.249999 0.618828 Ca\n0.381173 0.118826 0.750001 Ca\n0.118826 0.750000 0.381174 Ca\n0.750000 0.381173 0.118827 Ca\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750001 Fe\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500001 Rh\n0.960500 0.097437 0.299428 O\n0.539500 0.200572 0.402563 O\n0.402562 0.539500 0.200572 O\n0.200572 0.402562 0.539500 O\n0.700572 0.039499 0.902563 O\n0.799428 0.597438 0.460501 O\n0.039499 0.902562 0.700573 O\n0.460500 0.799428 0.597439 O\n0.597438 0.460500 0.799429 O\n0.299427 0.960500 0.097438 O\n0.902562 0.700572 0.039500 O\n0.097438 0.299428 0.960501 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Rh",
"O"
],
"chemical_system": "Ca-Fe-O-Rh",
"density": 4.729042291662994,
"density_atomic": 0.0835425329270162,
"volume": 263.3389152710928,
"volume_molar": 7.208472797037428,
"formula_full": "Ca6 Fe2 Rh2 O12",
"formula_reduced": "Ca3FeRhO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-59715",
"created_at": "2022-09-04T14:37:29.561856Z",
"updated_at": "2022-09-04T14:37:29.561876Z",
"structure_string": "Tl1 Hg1 N3 O6\n1.0\n5.846224 -0.000000 -0.000000\n-0.000000 5.846224 -0.000000\n0.000000 -0.000000 5.846224\nTl Hg N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.711992 O\n0.000000 0.711992 0.500000 O\n0.000000 0.288007 0.500000 O\n0.500000 0.000000 0.288007 O\n0.288007 0.500000 0.000000 O\n0.711992 0.500000 0.000000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Tl",
"Hg",
"N",
"O"
],
"chemical_system": "Hg-N-O-Tl",
"density": 4.512470902941382,
"density_atomic": 0.05505114176829682,
"volume": 199.81420269714997,
"volume_molar": 10.939175040812806,
"formula_full": "Tl1 Hg1 N3 O6",
"formula_reduced": "TlHg(NO2)3",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 3.085104359090909,
"spacegroup": 200
},
{
"id": "jvasp-22821",
"created_at": "2022-09-04T14:37:33.094809Z",
"updated_at": "2022-09-04T14:37:33.094825Z",
"structure_string": "Sr6 Mg2 Rh2 O12\n1.0\n6.686741 0.001725 -0.304789\n-0.319076 6.679123 -0.304789\n0.001643 0.001725 6.693683\nSr Mg Rh O\n6 2 2 12\ndirect\n0.883373 0.249999 0.616626 Sr\n0.383373 0.116625 0.750000 Sr\n0.750000 0.383373 0.116626 Sr\n0.116626 0.749999 0.383373 Sr\n0.616626 0.883373 0.250000 Sr\n0.249999 0.616625 0.883373 Sr\n0.749999 0.749999 0.749999 Mg\n0.250000 0.250000 0.250000 Mg\n0.499999 0.499999 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.093436 0.287519 0.963229 O\n0.787519 0.593436 0.463229 O\n0.536770 0.212479 0.406563 O\n0.406563 0.536770 0.212480 O\n0.212480 0.406563 0.536770 O\n0.712480 0.036769 0.906563 O\n0.906563 0.712479 0.036770 O\n0.036770 0.906562 0.712480 O\n0.463229 0.787519 0.593436 O\n0.593436 0.463228 0.787519 O\n0.963229 0.093436 0.287519 O\n0.287519 0.963229 0.093436 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mg-O-Rh-Sr",
"density": 5.399586413297677,
"density_atomic": 0.07358817558177544,
"volume": 298.96107392351814,
"volume_molar": 8.183571222400872,
"formula_full": "Sr6 Mg2 Rh2 O12",
"formula_reduced": "Sr3MgRhO6",
"formula_anonymous": "ABC3D6",
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},
{
"id": "jvasp-23090",
"created_at": "2022-09-04T14:37:31.331125Z",
"updated_at": "2022-09-04T14:37:31.331144Z",
"structure_string": "Sr6 Zn2 Rh2 O12\n1.0\n6.699790 0.020373 -0.238839\n-0.248230 6.695221 -0.238839\n0.019572 0.020373 6.704016\nSr Zn Rh O\n6 2 2 12\ndirect\n0.884693 0.249999 0.615307 Sr\n0.384693 0.115306 0.750000 Sr\n0.750000 0.384693 0.115307 Sr\n0.115307 0.750000 0.384693 Sr\n0.615307 0.884693 0.250000 Sr\n0.250000 0.615306 0.884693 Sr\n0.750000 0.749999 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.499999 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.091920 0.285638 0.959059 O\n0.785639 0.591920 0.459058 O\n0.540942 0.214361 0.408080 O\n0.408079 0.540941 0.214361 O\n0.214361 0.408079 0.540942 O\n0.714361 0.040941 0.908080 O\n0.908079 0.714361 0.040942 O\n0.040941 0.908079 0.714361 O\n0.459058 0.785638 0.591921 O\n0.591920 0.459058 0.785639 O\n0.959058 0.091920 0.285639 O\n0.285639 0.959058 0.091920 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Zn",
"Rh",
"O"
],
"chemical_system": "O-Rh-Sr-Zn",
"density": 5.820047734243061,
"density_atomic": 0.07313389522715938,
"volume": 300.8181080970232,
"volume_molar": 8.234404500532587,
"formula_full": "Sr6 Zn2 Rh2 O12",
"formula_reduced": "Sr3ZnRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.341675757272727,
"spacegroup": 167
},
{
"id": "jvasp-22415",
"created_at": "2022-09-04T14:37:11.885496Z",
"updated_at": "2022-09-04T14:37:11.885525Z",
"structure_string": "Sr6 Mg2 Ir2 O12\n1.0\n6.713100 0.009713 -0.271692\n-0.283302 6.707126 -0.271692\n0.009299 0.009713 6.718588\nSr Mg Ir O\n6 2 2 12\ndirect\n0.884453 0.249999 0.615547 Sr\n0.384453 0.115546 0.750000 Sr\n0.750000 0.384453 0.115547 Sr\n0.115547 0.750000 0.384454 Sr\n0.615547 0.884453 0.250001 Sr\n0.250000 0.615547 0.884454 Sr\n0.750000 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.095554 0.288520 0.963869 O\n0.788521 0.595553 0.463869 O\n0.536131 0.211479 0.404447 O\n0.404447 0.536131 0.211480 O\n0.211480 0.404446 0.536132 O\n0.711480 0.036130 0.904447 O\n0.904447 0.711479 0.036132 O\n0.036132 0.904447 0.711480 O\n0.463869 0.788520 0.595554 O\n0.595554 0.463868 0.788521 O\n0.963869 0.095553 0.288521 O\n0.288521 0.963869 0.095554 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Ir",
"O"
],
"chemical_system": "Ir-Mg-O-Sr",
"density": 6.315645172436947,
"density_atomic": 0.07271227883241835,
"volume": 302.562378091655,
"volume_molar": 8.282151043401301,
"formula_full": "Sr6 Mg2 Ir2 O12",
"formula_reduced": "Sr3MgIrO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.590688189090909,
"spacegroup": 167
},
{
"id": "jvasp-51910",
"created_at": "2022-09-04T14:37:16.900736Z",
"updated_at": "2022-09-04T14:37:16.900762Z",
"structure_string": "Ca6 Sc2 Co2 O12\n1.0\n6.355092 0.006478 -0.267286\n-0.279036 6.348967 -0.267286\n0.006193 0.006478 6.360708\nCa Sc Co O\n6 2 2 12\ndirect\n0.749999 0.380415 0.119585 Ca\n0.119585 0.750000 0.380414 Ca\n0.380414 0.119586 0.750000 Ca\n0.619584 0.880415 0.249999 Ca\n0.880414 0.250001 0.619585 Ca\n0.249999 0.619586 0.880414 Ca\n0.250000 0.250000 0.250000 Sc\n0.749999 0.750001 0.749999 Sc\n0.499999 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.456847 0.791250 0.588060 O\n0.411939 0.543153 0.208750 O\n0.208750 0.411940 0.543152 O\n0.588060 0.456848 0.791249 O\n0.708750 0.043153 0.911939 O\n0.956847 0.088061 0.291249 O\n0.291249 0.956848 0.088060 O\n0.911939 0.708751 0.043151 O\n0.043151 0.911940 0.708750 O\n0.088060 0.291250 0.956848 O\n0.543152 0.208751 0.411939 O\n0.791249 0.588061 0.456847 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Sc",
"Co",
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],
"chemical_system": "Ca-Co-O-Sc",
"density": 4.141943829501862,
"density_atomic": 0.08571082063700325,
"volume": 256.6770430675601,
"volume_molar": 7.026114923697405,
"formula_full": "Ca6 Sc2 Co2 O12",
"formula_reduced": "Ca3ScCoO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-10760",
"created_at": "2022-09-04T14:37:27.804317Z",
"updated_at": "2022-09-04T14:37:27.804349Z",
"structure_string": "Tl1 Cd1 N3 O6\n1.0\n5.380294 -0.019689 -0.059917\n-0.060369 5.379991 -0.059917\n-0.019540 -0.019689 5.380592\nTl Cd N O\n1 1 3 6\ndirect\n0.626840 0.626840 0.626840 Tl\n0.099507 0.099507 0.099507 Cd\n0.161526 0.552184 0.114671 N\n0.552184 0.114672 0.161525 N\n0.114672 0.161526 0.552184 N\n0.669770 0.318030 0.160141 O\n0.160142 0.669770 0.318030 O\n0.919755 0.150836 0.682067 O\n0.682067 0.919755 0.150836 O\n0.150836 0.682068 0.919755 O\n0.318030 0.160142 0.669770 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cd-N-O-Tl",
"density": 4.849708219896693,
"density_atomic": 0.07063637915098704,
"volume": 155.72712152313503,
"volume_molar": 8.52555132692677,
"formula_full": "Tl1 Cd1 N3 O6",
"formula_reduced": "TlCd(NO2)3",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 2.967163918181818,
"spacegroup": 146
},
{
"id": "jvasp-49721",
"created_at": "2022-09-04T14:37:16.875427Z",
"updated_at": "2022-09-04T14:37:16.875436Z",
"structure_string": "Ca6 Sc2 Co2 O12\n1.0\n6.354998 0.006613 -0.267154\n-0.278897 6.348879 -0.267154\n0.006321 0.006613 6.360609\nCa Sc Co O\n6 2 2 12\ndirect\n0.750000 0.380405 0.119596 Ca\n0.119595 0.750000 0.380406 Ca\n0.380405 0.119595 0.750000 Ca\n0.619595 0.880405 0.250001 Ca\n0.880405 0.249999 0.619596 Ca\n0.250000 0.619595 0.880406 Ca\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750001 Sc\n0.500000 0.500000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.456837 0.791248 0.588067 O\n0.411934 0.543162 0.208753 O\n0.208752 0.411934 0.543163 O\n0.588066 0.456837 0.791249 O\n0.708752 0.043162 0.911934 O\n0.956838 0.088066 0.291249 O\n0.291248 0.956838 0.088067 O\n0.911934 0.708752 0.043163 O\n0.043162 0.911934 0.708753 O\n0.088066 0.291248 0.956838 O\n0.543162 0.208752 0.411934 O\n0.791248 0.588066 0.456839 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.1421160086633595,
"density_atomic": 0.08571438360594634,
"volume": 256.66637353586214,
"volume_molar": 7.025822862689549,
"formula_full": "Ca6 Sc2 Co2 O12",
"formula_reduced": "Ca3ScCoO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.8259816736363637,
"spacegroup": 167
},
{
"id": "jvasp-52495",
"created_at": "2022-09-04T14:37:45.436049Z",
"updated_at": "2022-09-04T14:37:45.436066Z",
"structure_string": "K3 Na1 Fe1 Cl6\n1.0\n3.778288 3.895488 4.020192\n-0.497297 8.539965 -0.243831\n-0.497297 -0.512722 8.528046\nK Na Fe Cl\n3 1 1 6\ndirect\n-0.000001 0.500000 0.500001 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 -0.000000 Fe\n0.090664 0.721669 0.721669 Cl\n0.465998 0.000000 0.721669 Cl\n0.465998 0.721668 0.000000 Cl\n0.534002 0.000000 0.278331 Cl\n0.534002 0.278331 -0.000000 Cl\n0.909335 0.278332 0.278331 Cl\n",
"nsites": 11,
"nelements": 4,
"elements": [
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"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-K-Na",
"density": 2.1915173410205253,
"density_atomic": 0.03550806227353547,
"volume": 309.7887999424405,
"volume_molar": 16.95992508295324,
"formula_full": "K3 Na1 Fe1 Cl6",
"formula_reduced": "K3NaFeCl6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 0.0060963636363631,
"spacegroup": 166
},
{
"id": "jvasp-24990",
"created_at": "2022-09-04T14:37:43.024220Z",
"updated_at": "2022-09-04T14:37:43.024247Z",
"structure_string": "Sr2 Li2 B6 S12\n1.0\n7.142332 0.039644 3.081928\n1.868619 7.309193 4.278039\n0.012839 0.000381 8.672802\nSr Li B S\n2 2 6 12\ndirect\n0.974407 0.137810 0.380924 Sr\n0.474407 0.380923 0.137811 Sr\n0.936572 0.489188 0.705990 Li\n0.436572 0.705989 0.489189 Li\n0.943400 0.014105 0.026579 B\n0.041942 0.758489 0.839157 B\n0.541942 0.839156 0.758489 B\n0.023163 0.604587 0.248433 B\n0.443400 0.026578 0.014106 B\n0.523163 0.248433 0.604587 B\n0.436439 0.253671 0.829846 S\n0.936439 0.829845 0.253673 S\n0.076276 0.731811 0.637709 S\n0.087594 0.403698 0.441286 S\n0.563478 0.052639 0.555141 S\n0.587594 0.441286 0.403698 S\n0.063478 0.555141 0.052640 S\n0.576276 0.637709 0.731811 S\n0.992843 0.992310 0.813490 S\n0.492843 0.813489 0.992311 S\n0.405377 0.017022 0.236252 S\n0.905377 0.236252 0.017023 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"S"
],
"chemical_system": "B-Li-S-Sr",
"density": 2.347604621830689,
"density_atomic": 0.04869175047909192,
"volume": 451.8219161056189,
"volume_molar": 12.36788716927704,
"formula_full": "Sr2 Li2 B6 S12",
"formula_reduced": "SrLi(BS2)3",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 2.650552187272728,
"spacegroup": 9
},
{
"id": "jvasp-22143",
"created_at": "2022-09-04T14:37:44.729725Z",
"updated_at": "2022-09-04T14:37:44.729750Z",
"structure_string": "Sr6 Cd2 Ir2 O12\n1.0\n6.827001 0.049024 -0.037624\n-0.038100 6.827070 -0.037624\n0.048402 0.049024 6.826933\nSr Cd Ir O\n6 2 2 12\ndirect\n0.750000 0.387477 0.112523 Sr\n0.387477 0.112522 0.750000 Sr\n0.612523 0.887477 0.250001 Sr\n0.112523 0.750000 0.387478 Sr\n0.250000 0.612522 0.887477 Sr\n0.887477 0.249999 0.612523 Sr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.749999 0.750001 Cd\n0.500000 0.499999 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.084105 0.283928 0.947885 O\n0.783928 0.584104 0.447886 O\n0.552115 0.216071 0.415895 O\n0.415895 0.552115 0.216072 O\n0.216072 0.415894 0.552115 O\n0.716071 0.052114 0.915895 O\n0.915895 0.716071 0.052116 O\n0.052115 0.915894 0.716072 O\n0.447885 0.783928 0.584106 O\n0.584105 0.447884 0.783929 O\n0.947885 0.084104 0.283929 O\n0.283928 0.947885 0.084106 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ir",
"O"
],
"chemical_system": "Cd-Ir-O-Sr",
"density": 6.9241794563212355,
"density_atomic": 0.06913232878220572,
"volume": 318.23027500359103,
"volume_molar": 8.711034137114249,
"formula_full": "Sr6 Cd2 Ir2 O12",
"formula_reduced": "Sr3CdIrO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.5032255254545452,
"spacegroup": 167
}
]
}