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{
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"results": [
{
"id": "jvasp-103726",
"created_at": "2022-09-04T14:36:43.140641Z",
"updated_at": "2022-09-04T14:36:43.140656Z",
"structure_string": "Ba1 La1 Fe1 O4\n1.0\n3.868557 0.225011 -6.375269\n-0.111687 3.873485 -6.375269\n-0.206256 -0.225011 7.454344\nBa La Fe O\n1 1 1 4\ndirect\n0.645196 0.645195 -0.000001 Ba\n0.357274 0.357273 -0.000001 La\n0.987571 0.987569 -0.000002 Fe\n0.838511 0.838510 -0.000001 O\n0.193309 0.193309 -0.000000 O\n0.489068 0.989067 0.499998 O\n0.989069 0.489068 0.499999 O\n",
"nsites": 7,
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"elements": [
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"volume": 101.38197133711807,
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"formula_full": "Ba1 La1 Fe1 O4",
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{
"id": "jvasp-111905",
"created_at": "2022-09-04T14:38:54.127680Z",
"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
"nsites": 14,
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"F"
],
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"density_atomic": 0.08864652618660603,
"volume": 157.93061050727692,
"volume_molar": 6.793431191339691,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-91239",
"created_at": "2022-09-04T14:36:06.259832Z",
"updated_at": "2022-09-04T14:36:06.259857Z",
"structure_string": "Rb4 As4 O4 F16\n1.0\n5.118723 0.000000 -0.166741\n0.000000 5.949780 0.000000\n0.041295 0.000000 14.073069\nRb As O F\n4 4 4 16\ndirect\n0.486087 0.627994 0.153192 Rb\n0.513913 0.372006 0.846808 Rb\n0.986087 0.872006 0.653192 Rb\n0.013913 0.127994 0.346808 Rb\n0.073733 0.117948 0.078732 As\n0.426267 0.617948 0.421268 As\n0.926267 0.882052 0.921268 As\n0.573733 0.382052 0.578733 As\n0.709661 0.600301 0.502478 O\n0.790339 0.100301 0.997522 O\n0.290339 0.399699 0.497522 O\n0.209661 0.899699 0.002478 O\n0.554278 0.409956 0.339568 F\n0.723953 0.155141 0.515876 F\n0.776047 0.655141 0.984124 F\n0.276047 0.844859 0.484124 F\n0.429163 0.172191 0.652366 F\n0.945721 0.909956 0.160432 F\n0.070838 0.672191 0.847634 F\n0.929163 0.327809 0.152366 F\n0.857929 0.381125 0.657203 F\n0.642071 0.881125 0.842797 F\n0.223953 0.344859 0.015876 F\n0.357929 0.118875 0.157203 F\n0.445722 0.590044 0.660432 F\n0.054279 0.090044 0.839568 F\n0.570837 0.827809 0.347634 F\n0.142071 0.618875 0.342797 F\n",
"nsites": 28,
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"elements": [
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"As",
"O",
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],
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"density_atomic": 0.06532285661845569,
"volume": 428.640164399809,
"volume_molar": 9.219040733589965,
"formula_full": "Rb4 As4 O4 F16",
"formula_reduced": "RbAsOF4",
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"spacegroup": 14
},
{
"id": "jvasp-96599",
"created_at": "2022-09-04T14:36:06.333444Z",
"updated_at": "2022-09-04T14:36:06.333479Z",
"structure_string": "Na4 Cd4 P4 O16\n1.0\n5.083198 0.000000 0.000000\n0.000000 6.561643 0.000000\n0.000000 0.000000 10.909231\nNa Cd P O\n4 4 4 16\ndirect\n0.499996 0.499588 -0.000004 Na\n0.500005 0.999588 0.000004 Na\n-0.000005 0.999588 0.500004 Na\n0.000005 0.499588 0.499996 Na\n0.020475 0.249584 0.214553 Cd\n0.479525 0.249584 0.714553 Cd\n0.520475 0.749584 0.285447 Cd\n0.979526 0.749584 0.785447 Cd\n0.569955 0.249585 0.397881 P\n0.930046 0.249585 0.897881 P\n0.430046 0.749585 0.602119 P\n0.069954 0.749585 0.102119 P\n0.766689 0.749585 0.103888 O\n0.233311 0.249585 0.896112 O\n0.193866 0.561451 0.169756 O\n0.306134 0.937714 0.669761 O\n0.693866 0.437714 0.330239 O\n0.193866 0.937714 0.169761 O\n0.806134 0.437714 0.830239 O\n0.820681 0.249591 0.030939 O\n0.179320 0.749591 0.969061 O\n0.679320 0.249591 0.530939 O\n0.320680 0.749591 0.469061 O\n0.693867 0.061451 0.330244 O\n0.306134 0.561451 0.669755 O\n0.806134 0.061451 0.830244 O\n0.266689 0.249585 0.396112 O\n0.733312 0.749585 0.603888 O\n",
"nsites": 28,
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],
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"density_atomic": 0.07695100014955003,
"volume": 363.86791523935415,
"volume_molar": 7.825942155782642,
"formula_full": "Na4 Cd4 P4 O16",
"formula_reduced": "NaCdPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-55472",
"created_at": "2022-09-04T14:38:11.278591Z",
"updated_at": "2022-09-04T14:38:11.278626Z",
"structure_string": "Na4 Mn4 P4 O16\n1.0\n5.110895 0.000000 0.000000\n-0.000000 6.897300 0.000000\n0.000000 0.000000 9.154197\nNa Mn P O\n4 4 4 16\ndirect\n0.025393 0.250000 0.648425 Na\n0.525393 0.750000 0.851575 Na\n0.974608 0.750000 0.351575 Na\n0.474607 0.250000 0.148425 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.470417 0.750000 0.176067 P\n0.970418 0.250000 0.323933 P\n0.529583 0.250000 0.823933 P\n0.029583 0.750000 0.676068 P\n0.259471 0.250000 0.378665 O\n0.759471 0.750000 0.121335 O\n0.328245 0.567137 0.120262 O\n0.828245 0.432863 0.379738 O\n0.671756 0.067137 0.879738 O\n0.171755 0.932863 0.620262 O\n0.671756 0.432863 0.879738 O\n0.546647 0.250000 0.652380 O\n0.328245 0.932863 0.120262 O\n0.828245 0.067137 0.379738 O\n0.453354 0.750000 0.347620 O\n0.953354 0.250000 0.152380 O\n0.240529 0.250000 0.878666 O\n0.046647 0.750000 0.847620 O\n0.171755 0.567137 0.620262 O\n0.740530 0.750000 0.621335 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.5588172241472984,
"density_atomic": 0.08676842256864503,
"volume": 322.6980411894475,
"volume_molar": 6.940475096496895,
"formula_full": "Na4 Mn4 P4 O16",
"formula_reduced": "NaMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-12350",
"created_at": "2022-09-04T14:37:43.799404Z",
"updated_at": "2022-09-04T14:37:43.799431Z",
"structure_string": "Na2 Nd2 Ti2 O8\n1.0\n3.738752 0.000000 -0.000000\n0.000000 3.738752 -0.000000\n-0.000000 -0.000000 13.113616\nNa Nd Ti O\n2 2 2 8\ndirect\n0.000000 0.500000 0.582695 Na\n0.500000 0.000000 0.417306 Na\n0.500000 0.000000 0.108256 Nd\n0.000000 0.500000 0.891745 Nd\n0.000000 0.500000 0.272645 Ti\n0.500000 0.000000 0.727356 Ti\n0.500000 0.000000 0.930134 O\n0.000000 0.500000 0.069866 O\n0.500000 0.000000 0.592600 O\n0.000000 0.500000 0.407400 O\n0.500000 0.500000 0.234542 O\n0.000000 0.000000 0.234542 O\n0.500000 0.500000 0.765459 O\n0.000000 0.000000 0.765459 O\n",
"nsites": 14,
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"elements": [
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"Nd",
"Ti",
"O"
],
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"density": 5.056587200223694,
"density_atomic": 0.07637518174037689,
"volume": 183.3056194562047,
"volume_molar": 7.884944589030424,
"formula_full": "Na2 Nd2 Ti2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 129
},
{
"id": "jvasp-119679",
"created_at": "2022-09-04T14:38:36.767030Z",
"updated_at": "2022-09-04T14:38:36.767049Z",
"structure_string": "Y2 Mg2 Mn2 S8\n1.0\n6.695308 0.146806 3.884893\n2.382997 6.210728 3.725835\n-0.045317 0.031503 7.445500\nY Mg Mn S\n2 2 2 8\ndirect\n0.499998 0.500010 0.499990 Y\n-0.000000 0.499987 0.500011 Y\n0.872688 0.877342 0.877383 Mg\n0.127314 0.122655 0.122616 Mg\n0.499988 0.499998 0.000003 Mn\n0.500004 -0.000002 0.500003 Mn\n0.715223 0.766717 0.748047 S\n0.278860 0.234481 0.726406 S\n0.260316 0.726369 0.234402 S\n0.729739 0.251795 0.233410 S\n0.739671 0.273632 0.765599 S\n0.270260 0.748219 0.766583 S\n0.284783 0.233277 0.251953 S\n0.721160 0.765519 0.273594 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.2005216756157706,
"density_atomic": 0.0455175086086905,
"volume": 307.5739518249254,
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"formula_full": "Y2 Mg2 Mn2 S8",
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},
{
"id": "jvasp-48139",
"created_at": "2022-09-04T14:36:56.067166Z",
"updated_at": "2022-09-04T14:36:56.067188Z",
"structure_string": "Li4 Ni4 C4 O16\n1.0\n0.000000 3.057665 0.009619\n9.164823 0.000000 0.000000\n0.000000 -2.647047 -9.044237\nLi Ni C O\n4 4 4 16\ndirect\n0.408082 0.602113 0.184367 Li\n0.591919 0.102113 0.315633 Li\n0.408082 0.897887 0.684368 Li\n0.591918 0.397887 0.815633 Li\n0.782887 0.881129 0.059559 Ni\n0.217114 0.381130 0.440441 Ni\n0.782887 0.618870 0.559560 Ni\n0.217114 0.118870 0.940441 Ni\n0.065847 0.661128 0.866302 C\n0.934154 0.161128 0.633699 C\n0.065847 0.838872 0.366302 C\n0.934154 0.338872 0.133698 C\n0.147396 0.527351 0.869352 O\n0.096606 0.233208 0.757775 O\n0.903395 0.733208 0.742225 O\n0.852605 0.027351 0.630648 O\n0.372617 0.493231 0.610671 O\n0.844289 0.234786 0.507369 O\n0.155712 0.765213 0.492631 O\n0.372617 0.006769 0.110670 O\n0.147396 0.972649 0.369352 O\n0.096606 0.266792 0.257775 O\n0.903395 0.766792 0.242225 O\n0.852605 0.472649 0.130648 O\n0.627384 0.993230 0.889330 O\n0.844289 0.265213 0.007369 O\n0.627384 0.506769 0.389330 O\n0.155712 0.734786 0.992631 O\n",
"nsites": 28,
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"elements": [
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"C",
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],
"chemical_system": "C-Li-Ni-O",
"density": 3.7155012955404962,
"density_atomic": 0.11057887390178067,
"volume": 253.2129240606158,
"volume_molar": 5.446013824800783,
"formula_full": "Li4 Ni4 C4 O16",
"formula_reduced": "LiNiCO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-42821",
"created_at": "2022-09-04T14:35:53.384917Z",
"updated_at": "2022-09-04T14:35:53.384928Z",
"structure_string": "Li2 Fe2 Co2 O8\n1.0\n5.635045 0.027915 0.076544\n0.046326 5.634924 0.076544\n2.857221 2.847902 4.088592\nLi Fe Co O\n2 2 2 8\ndirect\n0.000001 0.500000 -0.000001 Li\n0.500000 -0.000000 0.499999 Li\n0.000001 0.500000 0.499999 Fe\n0.500000 -0.000000 -0.000001 Fe\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.235155 0.210444 0.027248 O\n0.239689 0.760279 0.020547 O\n0.210445 0.235155 0.527247 O\n0.239722 0.760312 0.479451 O\n0.760279 0.239688 0.520546 O\n0.789557 0.764845 0.472750 O\n0.760312 0.239721 0.979451 O\n0.764846 0.789555 0.972750 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.842221191006378,
"density_atomic": 0.10991131054873504,
"volume": 127.37542596939879,
"volume_molar": 5.479091032519136,
"formula_full": "Li2 Fe2 Co2 O8",
"formula_reduced": "LiFeCoO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-52286",
"created_at": "2022-09-04T14:37:02.549694Z",
"updated_at": "2022-09-04T14:37:02.549720Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n4.887072 0.000000 0.000000\n-0.000000 6.824104 0.000000\n0.000000 0.000000 10.667337\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.887898 0.750000 0.578164 Si\n0.612101 0.750000 0.078164 Si\n0.387898 0.250000 0.921836 Si\n0.112101 0.250000 0.421836 Si\n0.064182 0.750000 0.279960 Bi\n0.435817 0.750000 0.779961 Bi\n0.564182 0.250000 0.220040 Bi\n0.935817 0.250000 0.720040 Bi\n0.253015 0.062931 0.343583 O\n0.280587 0.750000 0.072585 O\n0.219413 0.750000 0.572585 O\n0.246985 0.062931 0.843583 O\n0.246985 0.437069 0.843583 O\n0.246111 0.250000 0.062411 O\n0.753889 0.750000 0.937589 O\n0.746985 0.937068 0.656417 O\n0.753014 0.562931 0.156417 O\n0.780586 0.250000 0.427415 O\n0.719413 0.250000 0.927415 O\n0.746985 0.562931 0.656417 O\n0.253015 0.437069 0.343583 O\n0.746110 0.750000 0.437589 O\n0.753014 0.937068 0.156417 O\n0.253889 0.250000 0.562411 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Bi-Li-O-Si",
"density": 5.750634436419203,
"density_atomic": 0.0787059638192664,
"volume": 355.7544897651821,
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"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-117439",
"created_at": "2022-09-04T14:38:26.579367Z",
"updated_at": "2022-09-04T14:38:26.579393Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.954649 0.000000 0.000000\n0.000000 6.040665 0.000000\n-0.000000 -0.000000 10.852194\nLi Co Si O\n4 4 4 16\ndirect\n0.352043 0.501408 0.924932 Li\n0.147957 0.501408 0.424932 Li\n0.852043 0.001407 0.575068 Li\n0.647957 0.001407 0.075068 Li\n0.648492 0.247581 0.335902 Co\n0.851508 0.247581 0.835902 Co\n0.351508 0.747582 0.664098 Co\n0.148492 0.747582 0.164098 Co\n0.854030 0.750254 0.829988 Si\n0.645971 0.750254 0.329988 Si\n0.145971 0.250253 0.170011 Si\n0.354029 0.250253 0.670011 Si\n0.185512 0.733423 0.820035 O\n0.725805 0.768968 0.689497 O\n0.314489 0.733423 0.320035 O\n0.774196 0.768968 0.189498 O\n0.761046 0.524282 0.397500 O\n0.738954 0.524282 0.897499 O\n0.275131 0.473839 0.590067 O\n0.261046 0.024282 0.102500 O\n0.685512 0.233423 0.679965 O\n0.225804 0.268968 0.810502 O\n0.274196 0.268968 0.310502 O\n0.814489 0.233423 0.179965 O\n0.724869 0.973839 0.409933 O\n0.238954 0.024282 0.602500 O\n0.224869 0.473839 0.090067 O\n0.775131 0.973839 0.909933 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 324.7993816455119,
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"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-117436",
"created_at": "2022-09-04T14:38:27.447957Z",
"updated_at": "2022-09-04T14:38:27.447978Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.787645 -0.000019 -0.000246\n0.000048 9.619629 -0.000342\n0.000360 0.000241 6.975047\nLi Ni P O\n4 4 4 16\ndirect\n0.240329 0.173408 0.987663 Li\n0.740330 0.326592 0.487663 Li\n0.240329 0.673408 0.512338 Li\n0.740331 0.826592 0.012336 Li\n0.721076 0.372612 0.985787 Ni\n0.221076 0.627388 0.014213 Ni\n0.221074 0.127389 0.485788 Ni\n0.721074 0.872612 0.514212 Ni\n0.255216 0.906866 0.240157 P\n0.755217 0.593134 0.740156 P\n0.255216 0.406866 0.259844 P\n0.755215 0.093133 0.759844 P\n0.129465 0.324286 0.427884 O\n0.629466 0.175714 0.927883 O\n0.129574 0.867506 0.442562 O\n0.629574 0.632495 0.942561 O\n0.129572 0.367504 0.057439 O\n0.629573 0.132495 0.557438 O\n0.572027 0.874472 0.251596 O\n0.698167 0.435446 0.715117 O\n0.572028 0.374472 0.248403 O\n0.072026 0.125528 0.748404 O\n0.698167 0.935446 0.784883 O\n0.198167 0.564554 0.284884 O\n0.629467 0.675714 0.572116 O\n0.198165 0.064554 0.215116 O\n0.072027 0.625528 0.751598 O\n0.129466 0.824285 0.072117 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.320800667885524,
"density_atomic": 0.08716269062235601,
"volume": 321.2383624240529,
"volume_molar": 6.9090808429626485,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.063324557142857,
"spacegroup": 33
}
]
}