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{
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"results": [
{
"id": "jvasp-117250",
"created_at": "2022-09-04T14:38:49.910304Z",
"updated_at": "2022-09-04T14:38:49.910320Z",
"structure_string": "Sr6 Co2 Ru2 O12\n1.0\n6.785507 -0.000378 -0.252883\n-0.205939 6.648975 -0.338540\n-0.024311 0.004792 6.616460\nSr Co Ru O\n6 2 2 12\ndirect\n0.610148 0.882649 0.250998 Sr\n0.888137 0.247631 0.613347 Sr\n0.246787 0.616800 0.881661 Sr\n0.111857 0.752364 0.386652 Sr\n0.753212 0.383200 0.118338 Sr\n0.389853 0.117348 0.749004 Sr\n0.733172 0.734415 0.759765 Co\n0.266835 0.265583 0.240235 Co\n0.499995 0.500002 0.500002 Ru\n0.000001 0.000000 -0.000000 Ru\n0.939712 0.078474 0.282107 O\n0.592167 0.463643 0.792596 O\n0.785951 0.599250 0.472303 O\n0.453261 0.785245 0.590511 O\n0.715957 0.028074 0.898759 O\n0.546740 0.214761 0.409486 O\n0.060290 0.921521 0.717893 O\n0.407828 0.536366 0.207408 O\n0.214048 0.400746 0.527698 O\n0.094018 0.288334 0.969952 O\n0.905989 0.711664 0.030057 O\n0.284046 0.971928 0.101232 O\n",
"nsites": 22,
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"elements": [
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"Ru",
"O"
],
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"density": 5.773113545228215,
"density_atomic": 0.07370616832348575,
"volume": 298.48248118726195,
"volume_molar": 8.170470527744287,
"formula_full": "Sr6 Co2 Ru2 O12",
"formula_reduced": "Sr3CoRuO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 2.0588537572727272,
"spacegroup": 2
},
{
"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": [
"Sr",
"Mg",
"Rh",
"O"
],
"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",
"energy_above_hull": 1.3983183618181816,
"spacegroup": 167
},
{
"id": "jvasp-22056",
"created_at": "2022-09-04T14:37:35.627387Z",
"updated_at": "2022-09-04T14:37:35.627411Z",
"structure_string": "Na2 Ca6 Ir2 O12\n1.0\n6.520357 0.003193 -0.051706\n-0.052142 6.520148 -0.051706\n0.003166 0.003193 6.520561\nNa Ca Ir O\n2 6 2 12\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.606248 0.893752 0.249999 Ca\n0.250001 0.606247 0.893752 Ca\n0.893753 0.249999 0.606247 Ca\n0.393753 0.106247 0.750000 Ca\n0.750001 0.393752 0.106247 Ca\n0.106248 0.750000 0.393752 Ca\n0.000000 0.000000 0.000000 Ir\n0.500001 0.500000 0.499999 Ir\n0.929579 0.707263 0.059110 O\n0.207263 0.429579 0.559111 O\n0.440890 0.792737 0.570420 O\n0.570422 0.440889 0.792736 O\n0.792738 0.570421 0.440888 O\n0.292738 0.940889 0.070420 O\n0.070422 0.292737 0.940889 O\n0.940890 0.070421 0.292736 O\n0.559112 0.207263 0.429578 O\n0.429579 0.559111 0.207262 O\n0.059112 0.929579 0.707262 O\n0.707264 0.059110 0.929578 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ca",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-Na-O",
"density": 5.1686578996104755,
"density_atomic": 0.07936039452021719,
"volume": 277.2163638172875,
"volume_molar": 7.58834529037762,
"formula_full": "Na2 Ca6 Ir2 O12",
"formula_reduced": "NaCa3IrO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.6639547599999998,
"spacegroup": 167
},
{
"id": "jvasp-23306",
"created_at": "2022-09-04T14:37:50.019922Z",
"updated_at": "2022-09-04T14:37:50.019940Z",
"structure_string": "Sr6 Sc2 Ni2 O12\n1.0\n6.651092 -0.001916 -0.372556\n-0.393901 6.639418 -0.372556\n-0.001806 -0.001916 6.661518\nSr Sc Ni O\n6 2 2 12\ndirect\n0.878369 0.249999 0.621629 Sr\n0.621629 0.878370 0.250000 Sr\n0.249998 0.621629 0.878371 Sr\n0.750000 0.378371 0.121629 Sr\n0.378369 0.121628 0.750000 Sr\n0.121630 0.750000 0.378371 Sr\n0.250001 0.250000 0.250000 Sc\n0.749999 0.750000 0.749999 Sc\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Ni\n0.093681 0.288082 0.965867 O\n0.788083 0.593681 0.465867 O\n0.534132 0.211917 0.406316 O\n0.406317 0.534132 0.211917 O\n0.211917 0.406317 0.534133 O\n0.711917 0.034131 0.906317 O\n0.906317 0.711916 0.034131 O\n0.034132 0.906318 0.711917 O\n0.465866 0.788083 0.593682 O\n0.593682 0.465866 0.788083 O\n0.965867 0.093682 0.288083 O\n0.288083 0.965867 0.093681 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Sc",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sc-Sr",
"density": 5.221814810838383,
"density_atomic": 0.07479076108540607,
"volume": 294.15397945847167,
"volume_molar": 8.051984860968476,
"formula_full": "Sr6 Sc2 Ni2 O12",
"formula_reduced": "Sr3ScNiO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.551602507272727,
"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": [
"Tl",
"Cd",
"N",
"O"
],
"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-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": [
"Ca",
"Fe",
"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",
"energy_above_hull": 1.931172796363636,
"spacegroup": 167
},
{
"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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"Cd",
"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
},
{
"id": "jvasp-10727",
"created_at": "2022-09-04T14:37:27.167624Z",
"updated_at": "2022-09-04T14:37:27.167660Z",
"structure_string": "Rb1 Cd1 N3 O6\n1.0\n5.385911 -0.014981 -0.056479\n-0.056916 5.385631 -0.056479\n-0.014865 -0.014981 5.386186\nRb Cd N O\n1 1 3 6\ndirect\n0.547628 0.547628 0.547628 Rb\n0.012111 0.012111 0.012111 Cd\n0.071504 0.464561 0.028189 N\n0.464562 0.028189 0.071504 N\n0.028190 0.071504 0.464562 N\n0.580681 0.231463 0.069675 O\n0.069675 0.580682 0.231463 O\n0.833436 0.061545 0.594637 O\n0.594636 0.833436 0.061545 O\n0.061545 0.594636 0.833436 O\n0.231463 0.069676 0.580682 O\n",
"nsites": 11,
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"elements": [
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"O"
],
"chemical_system": "Cd-N-O-Rb",
"density": 3.5703770666299692,
"density_atomic": 0.07041314539336264,
"volume": 156.22082976905182,
"volume_molar": 8.552580241029348,
"formula_full": "Rb1 Cd1 N3 O6",
"formula_reduced": "RbCd(NO2)3",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 2.915400045454545,
"spacegroup": 146
},
{
"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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"Na",
"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-21125",
"created_at": "2022-09-04T14:37:05.868421Z",
"updated_at": "2022-09-04T14:37:05.868452Z",
"structure_string": "Sr6 Li2 Ir2 O12\n1.0\n6.714188 -0.006393 -0.257711\n-0.267547 6.708858 -0.257711\n-0.006149 -0.006393 6.719128\nSr Li Ir O\n6 2 2 12\ndirect\n0.890077 0.250001 0.609924 Sr\n0.390076 0.109924 0.750000 Sr\n0.750000 0.390077 0.109924 Sr\n0.109923 0.750000 0.390077 Sr\n0.250000 0.609924 0.890077 Sr\n0.609923 0.890077 0.250000 Sr\n0.250000 0.250000 0.250000 Li\n0.750000 0.750001 0.750000 Li\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500001 0.500000 Ir\n0.217404 0.414216 0.546590 O\n0.085785 0.282596 0.953410 O\n0.953410 0.085785 0.282596 O\n0.546590 0.217405 0.414215 O\n0.585785 0.453411 0.782596 O\n0.782596 0.585786 0.453410 O\n0.717404 0.046591 0.914216 O\n0.914215 0.717405 0.046590 O\n0.046590 0.914216 0.717405 O\n0.453410 0.782596 0.585785 O\n0.414215 0.546591 0.217405 O\n0.282595 0.953410 0.085785 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ir",
"O"
],
"chemical_system": "Ir-Li-O-Sr",
"density": 6.123754290068519,
"density_atomic": 0.07269690774988935,
"volume": 302.6263520821281,
"volume_molar": 8.283902226926795,
"formula_full": "Sr6 Li2 Ir2 O12",
"formula_reduced": "Sr3LiIrO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.774757366363636,
"spacegroup": 167
},
{
"id": "jvasp-57826",
"created_at": "2022-09-04T14:37:08.744040Z",
"updated_at": "2022-09-04T14:37:08.744062Z",
"structure_string": "Ca6 Cu2 Rh2 O12\n1.0\n6.477633 0.007741 -0.082879\n-0.147145 6.475966 -0.082879\n0.048371 0.049542 6.435624\nCa Cu Rh O\n6 2 2 12\ndirect\n0.614186 0.761763 0.876254 Ca\n0.761763 0.614186 0.376254 Ca\n0.100632 0.899369 0.749999 Ca\n0.385814 0.238237 0.123745 Ca\n0.899368 0.100631 0.250000 Ca\n0.238237 0.385814 0.623745 Ca\n0.307293 0.692707 0.250000 Cu\n0.692707 0.307293 0.749999 Cu\n0.500000 -0.000000 0.500000 Rh\n0.000000 0.500000 -0.000000 Rh\n0.603270 0.292579 0.455111 O\n0.530098 0.896920 0.206250 O\n0.208506 0.077413 0.432784 O\n0.103080 0.469902 0.293749 O\n0.396730 0.707422 0.544888 O\n0.791494 0.922588 0.567215 O\n0.077413 0.208506 0.932783 O\n0.922587 0.791494 0.067216 O\n0.469902 0.103080 0.793749 O\n0.292579 0.603270 0.955111 O\n0.707421 0.396730 0.044889 O\n0.896920 0.530098 0.706250 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ca-Cu-O-Rh",
"density": 4.706609843086591,
"density_atomic": 0.08147302939070387,
"volume": 270.02801006083877,
"volume_molar": 7.391575844223032,
"formula_full": "Ca6 Cu2 Rh2 O12",
"formula_reduced": "Ca3CuRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.5206914281818178,
"spacegroup": 15
}
]
}