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{
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"results": [
{
"id": "jvasp-22949",
"created_at": "2022-09-04T14:38:04.194172Z",
"updated_at": "2022-09-04T14:38:04.194202Z",
"structure_string": "Ba2 Li2 B18 O30\n1.0\n8.431585 0.003072 1.440367\n1.215687 8.343486 1.440367\n0.003551 0.003072 8.553729\nBa Li B O\n2 2 18 30\ndirect\n0.995741 0.995740 0.995741 Ba\n0.495741 0.495740 0.495741 Ba\n0.234384 0.234384 0.234384 Li\n0.734385 0.734384 0.734385 Li\n0.252148 0.679256 0.820446 B\n0.746845 0.610961 0.078283 B\n0.679256 0.820445 0.252148 B\n0.422597 0.890707 0.752716 B\n0.752716 0.422596 0.890708 B\n0.890708 0.752715 0.422597 B\n0.390708 0.922597 0.252716 B\n0.252716 0.390707 0.922597 B\n0.179256 0.752148 0.320445 B\n0.610961 0.078282 0.746845 B\n0.078283 0.746845 0.610961 B\n0.820446 0.252147 0.679256 B\n0.578283 0.110961 0.246845 B\n0.246845 0.578283 0.110961 B\n0.110961 0.246845 0.578283 B\n0.922597 0.252715 0.390708 B\n0.320445 0.179255 0.752148 B\n0.752148 0.320445 0.179256 B\n0.510041 0.798010 0.275068 O\n0.010040 0.775068 0.298010 O\n0.775068 0.298009 0.010041 O\n0.298010 0.010040 0.775068 O\n0.080654 0.247318 0.421136 O\n0.247319 0.421136 0.080654 O\n0.921136 0.747318 0.580655 O\n0.747319 0.580654 0.921136 O\n0.580655 0.921136 0.747319 O\n0.202062 0.729927 0.489540 O\n0.260224 0.601323 0.261030 O\n0.275068 0.510040 0.798010 O\n0.421136 0.080654 0.247319 O\n0.798010 0.275067 0.510041 O\n0.989540 0.229926 0.702062 O\n0.601323 0.261029 0.260224 O\n0.738417 0.402258 0.739917 O\n0.402258 0.739916 0.738417 O\n0.739917 0.738416 0.402259 O\n0.239917 0.902258 0.238417 O\n0.902259 0.238416 0.239917 O\n0.238416 0.239916 0.902258 O\n0.229927 0.702062 0.989540 O\n0.101323 0.760224 0.761030 O\n0.729927 0.489539 0.202062 O\n0.489540 0.202061 0.729927 O\n0.761030 0.101322 0.760224 O\n0.760225 0.761030 0.101323 O\n0.261030 0.260224 0.601323 O\n0.702062 0.989540 0.229927 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Li",
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],
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"density": 2.6582286747435075,
"density_atomic": 0.08643069135696008,
"volume": 601.6381355234012,
"volume_molar": 6.967595266742074,
"formula_full": "Ba2 Li2 B18 O30",
"formula_reduced": "BaLi(B3O5)3",
"formula_anonymous": "ABC9D15",
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{
"id": "jvasp-47085",
"created_at": "2022-09-04T14:38:04.196589Z",
"updated_at": "2022-09-04T14:38:04.196615Z",
"structure_string": "Li1 Fe1 Si2 O6\n1.0\n0.000000 5.350458 0.000254\n5.590930 0.000000 0.000000\n0.000000 -2.674869 -4.674097\nLi Fe Si O\n1 1 2 6\ndirect\n0.000000 0.666679 0.000000 Li\n0.500000 0.666662 0.000000 Fe\n0.000000 0.331898 0.500000 Si\n0.500001 0.001442 0.500001 Si\n0.633594 0.834516 0.787363 O\n0.153763 0.498823 0.787363 O\n0.241941 0.166671 0.483880 O\n0.758060 0.166671 0.516121 O\n0.846238 0.498823 0.212638 O\n0.366407 0.834516 0.212638 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.552892222083787,
"density_atomic": 0.07152190340702046,
"volume": 139.8173080362738,
"volume_molar": 8.419995096787199,
"formula_full": "Li1 Fe1 Si2 O6",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.73557237,
"spacegroup": 21
},
{
"id": "jvasp-25815",
"created_at": "2022-09-04T14:37:45.750146Z",
"updated_at": "2022-09-04T14:37:45.750173Z",
"structure_string": "Sm6 Si4 Cl10 O12\n1.0\n7.411573 0.017428 1.219907\n-0.090424 7.411042 1.219907\n0.007633 0.007745 11.903668\nSm Si Cl O\n6 4 10 12\ndirect\n0.918789 0.413267 0.333020 Sm\n0.500000 0.000000 0.000000 Sm\n0.413267 0.918789 0.333020 Sm\n0.081211 0.586732 0.666980 Sm\n0.586733 0.081211 0.666980 Sm\n0.000000 0.500000 0.000000 Sm\n0.890725 0.182210 0.856572 Si\n0.182210 0.890725 0.856572 Si\n0.817790 0.109274 0.143429 Si\n0.109274 0.817790 0.143429 Si\n0.386415 0.386415 0.640234 Cl\n0.312419 0.900495 0.579316 Cl\n0.759867 0.759867 0.671412 Cl\n0.319402 0.319402 0.995733 Cl\n0.099505 0.687581 0.420685 Cl\n0.240133 0.240133 0.328589 Cl\n0.900495 0.312419 0.579316 Cl\n0.687581 0.099505 0.420685 Cl\n0.613585 0.613585 0.359766 Cl\n0.680598 0.680598 0.004268 Cl\n0.042313 0.608762 0.172656 O\n0.391238 0.957686 0.827345 O\n0.854785 0.145215 0.000000 O\n0.303976 0.868426 0.172872 O\n0.145216 0.854785 0.000000 O\n0.868426 0.303976 0.172872 O\n0.131573 0.696024 0.827129 O\n0.608762 0.042313 0.172656 O\n0.957686 0.391238 0.827345 O\n0.047205 0.047204 0.809527 O\n0.696024 0.131573 0.827129 O\n0.952795 0.952795 0.190474 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 3.9652336776035244,
"density_atomic": 0.04895080792786487,
"volume": 653.7175044619488,
"volume_molar": 12.302433841080573,
"formula_full": "Sm6 Si4 Cl10 O12",
"formula_reduced": "Sm3Si2Cl5O6",
"formula_anonymous": "A2B3C5D6",
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},
{
"id": "jvasp-32393",
"created_at": "2022-09-04T14:37:53.093506Z",
"updated_at": "2022-09-04T14:37:53.093516Z",
"structure_string": "Ru2 C8 O8 F12\n1.0\n5.221149 0.032605 0.675638\n0.479267 8.743712 0.750646\n0.408832 -0.374453 8.245902\nRu C O F\n2 8 8 12\ndirect\n0.322336 0.536095 0.440133 Ru\n0.677664 0.463905 0.559868 Ru\n0.978068 0.702620 0.098762 C\n0.021932 0.297380 0.901238 C\n0.799906 0.624392 0.241867 C\n0.200095 0.375608 0.758134 C\n0.537419 0.233415 0.361101 C\n0.462582 0.766585 0.638899 C\n0.458514 0.923994 0.715854 C\n0.541487 0.076005 0.284147 C\n0.561031 0.629280 0.241128 O\n0.291021 0.743971 0.554382 O\n0.708979 0.256028 0.445619 O\n0.088760 0.437133 0.643287 O\n0.357141 0.328232 0.331054 O\n0.911240 0.562867 0.356713 O\n0.438970 0.370719 0.758872 O\n0.642859 0.671767 0.668946 O\n0.846917 0.760627 -0.017502 F\n0.153084 0.239372 0.017503 F\n0.645617 0.084114 0.121966 F\n0.314372 0.031720 0.642918 F\n0.170702 0.602061 0.027142 F\n0.829298 0.397939 0.972858 F\n0.090485 0.815625 0.159808 F\n0.299658 0.029989 0.298732 F\n0.700343 0.970011 0.701269 F\n0.685628 0.968279 0.357083 F\n0.354383 0.915886 0.878035 F\n0.909515 0.184375 0.840193 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"C",
"O",
"F"
],
"chemical_system": "C-F-O-Ru",
"density": 2.894896623182805,
"density_atomic": 0.07994542018780812,
"volume": 375.256017537013,
"volume_molar": 7.532815195483069,
"formula_full": "Ru2 C8 O8 F12",
"formula_reduced": "RuC4(O2F3)2",
"formula_anonymous": "AB4C4D6",
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},
{
"id": "jvasp-9764",
"created_at": "2022-09-04T14:38:06.685448Z",
"updated_at": "2022-09-04T14:38:06.685469Z",
"structure_string": "Ba2 Nd1 Sb1 O6\n1.0\n5.290449 -0.010528 3.025006\n1.750003 4.992640 3.025006\n-0.014877 -0.010528 6.094202\nBa Nd Sb O\n2 1 1 6\ndirect\n0.749104 0.749103 0.749105 Ba\n0.250896 0.250896 0.250896 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500001 Sb\n0.691166 0.270259 0.772636 O\n0.270259 0.772634 0.691167 O\n0.772635 0.691166 0.270261 O\n0.308834 0.729740 0.227366 O\n0.227365 0.308834 0.729741 O\n0.729740 0.227365 0.308835 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Nd-O-Sb",
"density": 6.549360877728698,
"density_atomic": 0.06195087477460133,
"volume": 161.41822107247802,
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"formula_full": "Ba2 Nd1 Sb1 O6",
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},
{
"id": "jvasp-25627",
"created_at": "2022-09-04T14:37:59.634106Z",
"updated_at": "2022-09-04T14:37:59.634126Z",
"structure_string": "As8 Cl12 O4 F20\n1.0\n0.000000 5.830150 -0.060938\n18.399294 0.000000 0.000000\n0.000000 -2.287563 -7.460645\nAs Cl O F\n8 12 4 20\ndirect\n0.560072 0.620780 0.169722 As\n0.145168 0.611142 0.797159 As\n0.560072 0.879219 0.669722 As\n0.439929 0.379220 0.830279 As\n0.854833 0.388858 0.202842 As\n0.439929 0.120780 0.330279 As\n0.854833 0.111142 0.702842 As\n0.145168 0.888858 0.297158 As\n0.670896 0.134782 0.893675 Cl\n0.329105 0.634782 0.606326 Cl\n0.882546 0.531952 0.694270 Cl\n0.882546 0.968047 0.194269 Cl\n0.028244 0.207599 0.663986 Cl\n0.117455 0.031952 0.805731 Cl\n0.028244 0.292401 0.163986 Cl\n0.971756 0.792401 0.336015 Cl\n0.329105 0.865218 0.106326 Cl\n0.971757 0.707599 0.836015 Cl\n0.670896 0.365218 0.393675 Cl\n0.117455 0.468047 0.305731 Cl\n0.673487 0.072076 0.513995 O\n0.673487 0.427924 0.013994 O\n0.326513 0.927924 0.486006 O\n0.326513 0.572076 -0.013994 O\n0.431292 0.039293 0.207784 F\n0.326293 0.844985 0.749817 F\n0.214352 0.412197 0.919680 F\n0.225950 0.339686 0.646848 F\n0.214352 0.087803 0.419680 F\n0.462060 0.300247 0.965323 F\n0.774051 0.660314 0.353153 F\n0.774051 0.839686 0.853153 F\n0.568709 0.960707 0.792217 F\n0.462059 0.199753 0.465323 F\n0.326293 0.655015 0.249817 F\n0.537941 0.800247 0.534678 F\n0.431293 0.460707 0.707784 F\n0.568708 0.539293 0.292217 F\n0.785649 0.912197 0.580321 F\n0.673708 0.155015 0.250184 F\n0.537941 0.699753 0.034677 F\n0.673708 0.344985 0.750184 F\n0.785649 0.587803 0.080321 F\n0.225949 0.160314 0.146848 F\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.037787095022727,
"density_atomic": 0.054803184924125704,
"volume": 802.8730458077833,
"volume_molar": 10.988669305146361,
"formula_full": "As8 Cl12 O4 F20",
"formula_reduced": "As2Cl3OF5",
"formula_anonymous": "AB2C3D5",
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"spacegroup": 14
},
{
"id": "jvasp-56302",
"created_at": "2022-09-04T14:37:52.867138Z",
"updated_at": "2022-09-04T14:37:52.867171Z",
"structure_string": "Th2 Fe4 Si2 C2\n1.0\n3.896688 -0.000000 0.000000\n-1.948345 5.371637 -0.000000\n0.000000 -0.000000 6.815808\nTh Fe Si C\n2 4 2 2\ndirect\n0.941126 0.882250 0.250000 Th\n0.058876 0.117751 0.750000 Th\n0.663229 0.326457 0.060373 Fe\n0.663229 0.326457 0.439627 Fe\n0.336773 0.673544 0.939627 Fe\n0.336773 0.673544 0.560373 Fe\n0.223813 0.447625 0.250000 Si\n0.776189 0.552376 0.750000 Si\n0.500000 0.000000 0.500000 C\n0.500000 0.000000 0.000000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
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"density": 8.934944841167635,
"density_atomic": 0.07009392206597631,
"volume": 142.66572200921274,
"volume_molar": 8.591530595665091,
"formula_full": "Th2 Fe4 Si2 C2",
"formula_reduced": "ThFe2SiC",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.02640904,
"spacegroup": 63
},
{
"id": "jvasp-54966",
"created_at": "2022-09-04T14:37:59.602385Z",
"updated_at": "2022-09-04T14:37:59.602409Z",
"structure_string": "K1 Na1 B2 H8\n1.0\n2.338664 -4.050685 -0.000000\n2.338664 4.050685 0.000000\n0.000000 0.000000 6.978178\nK Na B H\n1 1 2 8\ndirect\n0.000000 0.000000 0.844938 K\n0.333332 0.666666 0.301223 Na\n0.333332 0.666666 0.666466 B\n0.666666 0.333332 0.145256 B\n0.333332 0.666666 0.843076 H\n0.666666 0.333332 0.970185 H\n0.809910 0.190088 0.205934 H\n0.476847 0.523151 0.609032 H\n0.809910 0.619821 0.205934 H\n0.380178 0.190088 0.205934 H\n0.046304 0.523152 0.609032 H\n0.476847 0.953694 0.609032 H\n",
"nsites": 12,
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"elements": [
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"B",
"H"
],
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"density": 1.1526527047568538,
"density_atomic": 0.0907638490632996,
"volume": 132.21122863168884,
"volume_molar": 6.6349552406047705,
"formula_full": "K1 Na1 B2 H8",
"formula_reduced": "KNa(BH4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.8034776805555555,
"spacegroup": 156
},
{
"id": "jvasp-40729",
"created_at": "2022-09-04T14:37:59.596479Z",
"updated_at": "2022-09-04T14:37:59.596505Z",
"structure_string": "Li3 Al2 Cr1 O6\n1.0\n2.475080 4.287669 0.014525\n-2.475080 4.287669 -0.014525\n-1.680056 0.000000 4.742360\nLi Al Cr O\n3 2 1 6\ndirect\n0.165795 0.165795 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.834205 0.834206 0.500000 Li\n0.333225 0.333225 -0.000000 Al\n0.666776 0.666776 -0.000000 Al\n0.000000 0.000000 0.000000 Cr\n0.270926 0.729075 0.779847 O\n0.417453 0.926717 0.219022 O\n0.073283 0.582548 0.219022 O\n0.926716 0.417453 0.780978 O\n0.582547 0.073284 0.780978 O\n0.729074 0.270926 0.220153 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-Cr-Li-O",
"density": 3.667630303440282,
"density_atomic": 0.11897186647760861,
"volume": 100.86418205650736,
"volume_molar": 5.061819183221281,
"formula_full": "Li3 Al2 Cr1 O6",
"formula_reduced": "Li3Al2CrO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.284992833333334,
"spacegroup": 12
},
{
"id": "jvasp-46700",
"created_at": "2022-09-04T14:38:05.001614Z",
"updated_at": "2022-09-04T14:38:05.001627Z",
"structure_string": "Li12 Mn2 O4 F8\n1.0\n5.541933 0.055978 -0.019391\n-2.261672 -6.597883 0.002325\n-0.030842 0.007708 -8.250604\nLi Mn O F\n12 2 4 8\ndirect\n0.978475 0.006736 0.346201 Li\n0.587314 0.178625 0.159412 Li\n0.307324 0.329004 0.297214 Li\n0.693479 0.170773 0.796266 Li\n0.587961 0.678509 0.339629 Li\n0.020529 0.494013 0.846201 Li\n-0.020529 0.505986 0.153799 Li\n0.412039 0.321490 0.660371 Li\n0.306521 0.829226 0.203734 Li\n0.692676 0.670995 0.702786 Li\n0.412685 0.821374 0.840587 Li\n0.021525 0.993263 0.653799 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.227544 0.076358 0.182008 O\n0.771907 0.423878 0.681663 O\n0.228093 0.576121 0.318337 O\n0.772456 0.923641 0.817992 O\n0.668507 0.438436 0.273647 F\n0.853174 0.292723 0.004025 F\n0.853226 0.792818 0.495413 F\n0.667933 0.938582 0.225870 F\n0.332067 0.061416 0.774130 F\n0.146774 0.207181 0.504587 F\n0.146826 0.707276 -0.004025 F\n0.331492 0.561563 0.726353 F\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.2598697483909502,
"density_atomic": 0.08648126005148234,
"volume": 300.64316806348785,
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"formula_full": "Li12 Mn2 O4 F8",
"formula_reduced": "Li6Mn(OF2)2",
"formula_anonymous": "AB2C4D6",
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{
"id": "jvasp-38085",
"created_at": "2022-09-04T14:37:59.593991Z",
"updated_at": "2022-09-04T14:37:59.594018Z",
"structure_string": "Rb2 Na1 Tl1 F6\n1.0\n-0.000000 4.429275 4.429275\n4.429275 -0.000000 4.429275\n4.429275 4.429275 -0.000000\nRb Na Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.750001 0.750001 Rb\n0.000000 0.000000 0.000000 Na\n0.500001 0.500001 0.500001 Tl\n0.253152 0.746849 0.746849 F\n0.253152 0.746849 0.253152 F\n0.746849 0.253152 0.746849 F\n0.746849 0.746849 0.253152 F\n0.253152 0.253152 0.746849 F\n0.746849 0.253152 0.253152 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.894910433882805,
"density_atomic": 0.0575402929918987,
"volume": 173.7912596553503,
"volume_molar": 10.465954285022287,
"formula_full": "Rb2 Na1 Tl1 F6",
"formula_reduced": "Rb2NaTlF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-47127",
"created_at": "2022-09-04T14:38:06.665404Z",
"updated_at": "2022-09-04T14:38:06.665423Z",
"structure_string": "Li3 Si1 Ni3 O8\n1.0\n0.000000 5.041935 -0.020995\n5.557870 0.000000 0.000000\n0.000000 -1.879139 -4.730441\nLi Si Ni O\n3 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.499999 0.756285 -0.000000 Li\n0.499999 0.243715 -0.000000 Li\n0.499999 0.000000 0.499999 Si\n-0.000000 0.753800 0.500000 Ni\n-0.000000 0.246200 0.500000 Ni\n0.499999 0.500000 0.499999 Ni\n0.728647 0.000000 0.297749 O\n0.763357 0.500000 0.280178 O\n0.716639 0.759883 0.716160 O\n0.283359 0.759883 0.283839 O\n0.716639 0.240117 0.716160 O\n0.271352 0.000000 0.702250 O\n0.236642 0.500000 0.719821 O\n0.283359 0.240117 0.283839 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 4.414473776199293,
"density_atomic": 0.11297080038546212,
"volume": 132.77767306967144,
"volume_molar": 5.330705580072151,
"formula_full": "Li3 Si1 Ni3 O8",
"formula_reduced": "Li3SiNi3O8",
"formula_anonymous": "AB3C3D8",
"energy_above_hull": 2.1719675866666672,
"spacegroup": 10
}
]
}