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"results": [
{
"id": "jvasp-109479",
"created_at": "2022-09-04T14:38:18.537624Z",
"updated_at": "2022-09-04T14:38:18.537643Z",
"structure_string": "Na2 Li1 Pr1 Cl6\n1.0\n6.357788 -0.000000 3.670671\n2.119263 5.994180 3.670671\n-0.000000 -0.000000 7.341342\nNa Li Pr Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.738551 0.261449 0.261449 Cl\n0.261449 0.261449 0.738551 Cl\n0.261449 0.738551 0.738551 Cl\n0.261449 0.738551 0.261449 Cl\n0.738551 0.261449 0.738551 Cl\n0.738551 0.738551 0.261449 Cl\n",
"nsites": 10,
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"formula_full": "Na2 Li1 Pr1 Cl6",
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{
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"created_at": "2022-09-04T14:38:18.502148Z",
"updated_at": "2022-09-04T14:38:18.502182Z",
"structure_string": "K4 Ce2 Si12 O30\n1.0\n7.844850 -0.000000 3.863570\n3.540670 8.779754 2.706929\n-0.001175 0.009866 9.898526\nK Ce Si O\n4 2 12 30\ndirect\n0.900384 0.345497 0.501363 K\n0.747243 0.154504 0.998638 K\n0.099617 0.654503 0.498638 K\n0.252757 0.845496 0.001363 K\n0.162694 0.250000 0.750000 Ce\n0.837306 0.750000 0.250000 Ce\n0.094272 0.188880 0.143314 Si\n0.743359 0.569831 0.879310 Si\n0.373042 0.920535 0.270672 Si\n0.573534 0.688880 0.643314 Si\n0.626959 0.079465 0.729328 Si\n0.905728 0.811120 0.856686 Si\n0.426466 0.311120 0.356686 Si\n0.435751 0.420536 0.770672 Si\n0.564249 0.579464 0.229328 Si\n0.807499 0.069831 0.379310 Si\n0.256641 0.430169 0.120690 Si\n0.192500 0.930169 0.620690 Si\n0.532125 0.538360 0.650619 O\n0.869710 0.659447 0.865391 O\n0.237409 0.316741 0.497283 O\n0.569699 0.920406 0.240421 O\n0.130583 0.582059 0.208246 O\n0.051433 0.183259 0.002717 O\n0.948568 0.816741 0.997283 O\n0.920888 0.917941 0.291754 O\n0.919426 0.187415 0.304318 O\n0.730526 0.579594 0.259580 O\n0.762591 0.683259 0.502717 O\n0.779030 0.035119 0.559082 O\n0.079112 0.082059 0.708246 O\n0.220970 0.964881 0.440919 O\n0.588842 0.687415 0.804318 O\n0.080574 0.812585 0.695683 O\n0.411159 0.312585 0.195683 O\n0.430301 0.079594 0.759580 O\n0.394547 0.840553 0.634610 O\n0.269475 0.420406 0.740421 O\n0.605453 0.159447 0.365391 O\n0.394082 0.750000 0.250000 O\n0.130291 0.340553 0.134609 O\n0.467876 0.461640 0.349382 O\n0.605918 0.250000 0.750000 O\n0.721104 0.961640 0.849382 O\n0.278896 0.038360 0.150618 O\n0.626771 0.535118 0.059082 O\n0.869417 0.417941 0.791754 O\n0.373229 0.464882 0.940919 O\n",
"nsites": 48,
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"elements": [
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],
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"density_atomic": 0.07040861721959514,
"volume": 681.7347349727714,
"volume_molar": 8.553130281223591,
"formula_full": "K4 Ce2 Si12 O30",
"formula_reduced": "K2Ce(Si2O5)3",
"formula_anonymous": "AB2C6D15",
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},
{
"id": "jvasp-109903",
"created_at": "2022-09-04T14:38:18.457420Z",
"updated_at": "2022-09-04T14:38:18.457443Z",
"structure_string": "Li1 Ti2 Bi1 O6\n1.0\n4.707844 -0.006970 2.912429\n1.619516 4.420522 2.912429\n-0.009993 -0.006970 5.535877\nLi Ti Bi O\n1 2 1 6\ndirect\n0.700049 0.700048 0.700049 Li\n0.988165 0.988164 0.988165 Ti\n0.486265 0.486265 0.486265 Ti\n0.218959 0.218958 0.218959 Bi\n0.264808 0.820309 0.683724 O\n0.820310 0.683723 0.264807 O\n0.683724 0.264807 0.820310 O\n0.344804 0.766405 0.160713 O\n0.160714 0.344804 0.766405 O\n0.766404 0.160713 0.344804 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Ti",
"density": 5.86272908127731,
"density_atomic": 0.08660866891155271,
"volume": 115.46188303866315,
"volume_molar": 6.95327712073486,
"formula_full": "Li1 Ti2 Bi1 O6",
"formula_reduced": "LiTi2BiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 146
},
{
"id": "jvasp-38114",
"created_at": "2022-09-04T14:38:30.058113Z",
"updated_at": "2022-09-04T14:38:30.058139Z",
"structure_string": "Li1 Tl2 Ga1 F6\n1.0\n0.000000 4.131824 4.131824\n4.131824 0.000000 4.131824\n4.131824 4.131824 0.000000\nLi Tl Ga F\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Tl\n0.749999 0.749999 0.749999 Tl\n0.500000 0.500000 0.500000 Ga\n0.264509 0.735490 0.735490 F\n0.264509 0.735490 0.264509 F\n0.735490 0.264509 0.735490 F\n0.735490 0.735490 0.264509 F\n0.264509 0.264509 0.735490 F\n0.735490 0.264509 0.264509 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.055464771498061,
"density_atomic": 0.07088340354259277,
"volume": 141.07674716820208,
"volume_molar": 8.495840294098443,
"formula_full": "Li1 Tl2 Ga1 F6",
"formula_reduced": "LiTl2GaF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-107845",
"created_at": "2022-09-04T14:38:18.455844Z",
"updated_at": "2022-09-04T14:38:18.455866Z",
"structure_string": "Rb2 Pd1 Au1 F6\n1.0\n5.373507 -0.000000 3.102396\n1.791169 5.066191 3.102396\n-0.000000 -0.000000 6.204792\nRb Pd Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.750000 0.750001 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Au\n0.239031 0.239030 0.760970 F\n0.239031 0.760969 0.760970 F\n0.760970 0.760969 0.239031 F\n0.239031 0.760969 0.239031 F\n0.760970 0.239030 0.760970 F\n0.760970 0.239030 0.239031 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.783498577929706,
"density_atomic": 0.059201593221303604,
"volume": 168.91437300713582,
"volume_molar": 10.172261306361165,
"formula_full": "Rb2 Pd1 Au1 F6",
"formula_reduced": "Rb2PdAuF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-55412",
"created_at": "2022-09-04T14:38:30.069069Z",
"updated_at": "2022-09-04T14:38:30.069091Z",
"structure_string": "Ca6 Mn2 Zn2 O12\n1.0\n6.362175 0.010280 -0.206773\n-0.213936 6.358585 -0.206773\n0.009924 0.010280 6.365526\nCa Mn Zn O\n6 2 2 12\ndirect\n0.250000 0.613478 0.886523 Ca\n0.886523 0.250001 0.613479 Ca\n0.386522 0.113478 0.750001 Ca\n0.750000 0.386521 0.113478 Ca\n0.113478 0.749998 0.386522 Ca\n0.613478 0.886521 0.250001 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500001 Mn\n0.250000 0.250000 0.250001 Zn\n0.749999 0.749999 0.750002 Zn\n0.713051 0.047528 0.917852 O\n0.213049 0.417851 0.547528 O\n0.952473 0.082149 0.286950 O\n0.082148 0.286950 0.952473 O\n0.286950 0.952471 0.082149 O\n0.917852 0.713049 0.047528 O\n0.047526 0.917850 0.713051 O\n0.452471 0.786950 0.582150 O\n0.582149 0.452472 0.786951 O\n0.786949 0.582149 0.452473 O\n0.547528 0.213050 0.417851 O\n0.417850 0.547527 0.213050 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Zn",
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"density_atomic": 0.08541873668365413,
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"formula_full": "Ca6 Mn2 Zn2 O12",
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{
"id": "jvasp-45308",
"created_at": "2022-09-04T14:38:28.962715Z",
"updated_at": "2022-09-04T14:38:28.962744Z",
"structure_string": "Ag2 Hg6 Sb2 O12\n1.0\n7.035411 -0.014655 0.303364\n0.289933 7.029450 0.303364\n-0.015303 -0.014655 7.041931\nAg Hg Sb O\n2 6 2 12\ndirect\n0.750000 0.749999 0.749999 Ag\n0.250000 0.250000 0.250000 Ag\n0.908864 0.249999 0.591135 Hg\n0.591136 0.908863 0.249999 Hg\n0.250000 0.591135 0.908863 Hg\n0.408864 0.091135 0.750000 Hg\n0.750000 0.408863 0.091136 Hg\n0.091136 0.750000 0.408863 Hg\n0.500000 0.499999 0.499999 Sb\n0.000000 0.000000 0.000000 Sb\n0.004745 0.288255 0.991581 O\n0.788255 0.504744 0.491580 O\n0.508419 0.211744 0.495254 O\n0.495255 0.508418 0.211744 O\n0.211745 0.495254 0.508418 O\n0.711745 0.008418 0.995254 O\n0.995254 0.711744 0.008418 O\n0.008419 0.995254 0.711744 O\n0.491581 0.788255 0.504744 O\n0.504745 0.491580 0.788255 O\n0.991581 0.004744 0.288255 O\n0.288255 0.991581 0.004744 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 8.841492763747794,
"density_atomic": 0.06315454647593588,
"volume": 348.3518009013457,
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"formula_full": "Ag2 Hg6 Sb2 O12",
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{
"id": "jvasp-24308",
"created_at": "2022-09-04T14:38:18.449454Z",
"updated_at": "2022-09-04T14:38:18.449470Z",
"structure_string": "Rb4 Lu4 P8 O28\n1.0\n0.000000 7.652819 -0.017650\n10.737528 0.000000 0.000000\n0.000000 -2.270803 -8.314006\nRb Lu P O\n4 4 8 28\ndirect\n0.186889 0.683681 0.053626 Rb\n0.186889 0.816319 0.553627 Rb\n0.813112 0.183681 0.446374 Rb\n0.813112 0.316319 0.946374 Rb\n0.232994 0.097053 0.255872 Lu\n0.767007 0.902948 0.744128 Lu\n0.767007 0.597053 0.244128 Lu\n0.232994 0.402948 0.755872 Lu\n0.864506 0.597309 0.677808 P\n0.441912 0.360386 0.186920 P\n0.135494 0.402691 0.322192 P\n0.864506 0.902691 0.177808 P\n0.441912 0.139614 0.686920 P\n0.135494 0.097309 0.822192 P\n0.558089 0.860386 0.313081 P\n0.558089 0.639614 0.813081 P\n0.986099 0.497643 0.779086 O\n0.549421 0.721965 0.270358 O\n0.450579 0.278035 0.729643 O\n0.450579 0.221965 0.229642 O\n0.668125 0.609711 0.983301 O\n0.080692 0.227769 0.754091 O\n0.338897 0.069288 0.805996 O\n0.145065 0.411675 0.499137 O\n0.331876 0.390289 0.016699 O\n0.631677 0.416594 0.228833 O\n0.668124 0.890289 0.483301 O\n0.631677 0.083406 0.728833 O\n0.661104 0.569288 0.694005 O\n0.338896 0.430713 0.305995 O\n0.986098 0.002357 0.279086 O\n0.331876 0.109711 0.516699 O\n0.854936 0.911675 0.000863 O\n0.919309 0.727769 0.745909 O\n0.661104 0.930713 0.194005 O\n0.549422 0.778036 0.770358 O\n0.080691 0.272231 0.254091 O\n0.368323 0.916594 0.271168 O\n0.368324 0.583406 0.771168 O\n0.145065 0.088326 0.999137 O\n0.919309 0.772231 0.245909 O\n0.013902 0.502357 0.220914 O\n0.013902 -0.002357 0.720915 O\n0.854936 0.588326 0.500863 O\n",
"nsites": 44,
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"elements": [
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],
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"density_atomic": 0.0643640113468252,
"volume": 683.6118364796467,
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{
"id": "jvasp-24329",
"created_at": "2022-09-04T14:38:18.358583Z",
"updated_at": "2022-09-04T14:38:18.358591Z",
"structure_string": "K8 Zr4 Si8 O28\n1.0\n0.000000 9.629530 0.066493\n5.616510 0.000000 0.000000\n0.000000 -6.522249 -12.640156\nK Zr Si O\n8 4 8 28\ndirect\n0.039045 0.754378 0.428519 K\n0.525656 0.245890 0.407068 K\n0.960955 0.254378 0.071481 K\n0.039045 0.745622 0.928519 K\n0.960956 0.245622 0.571481 K\n0.474344 0.754110 0.592932 K\n0.474344 0.745890 0.092932 K\n0.525656 0.254110 0.907068 K\n0.766430 0.241265 0.773502 Zr\n0.233570 0.741265 0.726499 Zr\n0.233570 0.758735 0.226499 Zr\n0.766430 0.258735 0.273502 Zr\n0.333350 0.250061 0.113879 Si\n0.333350 0.249939 0.613879 Si\n0.666650 0.749939 0.886122 Si\n0.666650 0.750062 0.386122 Si\n0.180219 0.233811 0.870763 Si\n0.819782 0.766189 0.129237 Si\n0.819782 0.733811 0.629238 Si\n0.180219 0.266189 0.370763 Si\n0.324513 0.216822 0.494100 O\n0.478383 0.754049 0.305695 O\n0.215652 0.970666 0.836840 O\n0.206078 0.056379 0.301322 O\n0.784348 0.470666 0.663161 O\n0.987245 0.750360 0.127282 O\n0.987245 0.749640 0.627282 O\n0.675488 0.716822 0.005900 O\n0.784348 0.029334 0.163161 O\n0.215652 0.529334 0.336840 O\n0.793922 0.556379 0.198679 O\n0.521617 0.245951 0.694306 O\n0.521617 0.254049 0.194306 O\n0.012755 0.249640 0.872719 O\n0.757141 0.978649 0.368992 O\n0.248574 0.501782 0.613867 O\n0.324513 0.283178 0.994101 O\n0.478383 0.745951 0.805695 O\n0.012755 0.250360 0.372719 O\n0.242859 0.021351 0.631009 O\n0.751426 0.498218 0.386133 O\n0.757141 0.521351 0.868992 O\n0.248574 0.998218 0.113867 O\n0.242859 0.478649 0.131009 O\n0.751426 0.001782 0.886133 O\n0.675488 0.783178 0.505900 O\n0.793923 0.943621 0.698679 O\n0.206078 0.443621 0.801322 O\n",
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"elements": [
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],
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"density_atomic": 0.07046400614752736,
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"formula_full": "K8 Zr4 Si8 O28",
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{
"id": "jvasp-25843",
"created_at": "2022-09-04T14:38:29.971341Z",
"updated_at": "2022-09-04T14:38:29.971360Z",
"structure_string": "K1 Rb2 Cr1 F6\n1.0\n5.408698 -0.000000 3.122713\n1.802900 5.099369 3.122713\n0.000000 -0.000000 6.245427\nK Rb Cr F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Cr\n0.217920 0.782080 0.782079 F\n0.217920 0.782080 0.217920 F\n0.782080 0.217920 0.782079 F\n0.217920 0.217920 0.782080 F\n0.782080 0.217920 0.217920 F\n0.782080 0.782080 0.217920 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.6248431408524904,
"density_atomic": 0.058053537840101276,
"volume": 172.25479052703594,
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"formula_full": "K1 Rb2 Cr1 F6",
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{
"id": "jvasp-44361",
"created_at": "2022-09-04T14:38:11.999565Z",
"updated_at": "2022-09-04T14:38:11.999588Z",
"structure_string": "Li1 V4 Cu1 O12\n1.0\n6.623911 -0.061101 -0.084558\n-0.766136 6.579740 0.084558\n-1.456978 1.309268 5.515293\nLi V Cu O\n1 4 1 12\ndirect\n0.087181 0.087181 0.750000 Li\n0.196164 0.616481 0.749968 V\n0.388763 0.792291 0.263573 V\n0.616480 0.196165 0.750031 V\n0.792290 0.388764 0.236427 V\n0.918579 0.918580 0.250000 Cu\n0.813203 0.027352 0.888354 O\n0.627016 0.333418 0.443187 O\n0.629470 0.916891 0.280640 O\n0.643851 0.375556 0.940683 O\n0.333418 0.627017 0.056813 O\n0.205367 0.973211 0.177037 O\n0.375555 0.643852 0.559316 O\n0.916890 0.629471 0.219360 O\n0.069336 0.385865 0.752067 O\n0.027351 0.813204 0.611645 O\n0.385865 0.069337 0.747932 O\n0.973211 0.205368 0.322962 O\n",
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"elements": [
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],
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"volume": 238.66661131263572,
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"formula_full": "Li1 V4 Cu1 O12",
"formula_reduced": "LiV4CuO12",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 3.137754958333333,
"spacegroup": 5
},
{
"id": "jvasp-110207",
"created_at": "2022-09-04T14:38:18.389911Z",
"updated_at": "2022-09-04T14:38:18.389931Z",
"structure_string": "Mn1 Co1 Sn1 Pd1\n1.0\n3.811298 -0.000000 2.200454\n1.270433 3.593326 2.200454\n-0.000000 -0.000000 4.400908\nMn Co Sn Pd\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750001 0.749999 Co\n0.500000 0.500000 0.499999 Sn\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Mn",
"Co",
"Sn",
"Pd"
],
"chemical_system": "Co-Mn-Pd-Sn",
"density": 9.339821315543457,
"density_atomic": 0.06636638692517867,
"volume": 60.27147454191821,
"volume_molar": 9.0740825876047,
"formula_full": "Mn1 Co1 Sn1 Pd1",
"formula_reduced": "MnCoSnPd",
"formula_anonymous": "ABCD",
"energy_above_hull": 2.372566385344828,
"spacegroup": 216
}
]
}