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{
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"results": [
{
"id": "jvasp-46265",
"created_at": "2022-09-04T14:38:04.469134Z",
"updated_at": "2022-09-04T14:38:04.469144Z",
"structure_string": "Li4 Mn4 O6\n1.0\n0.000000 5.043523 0.074767\n4.788805 0.000000 0.000000\n0.000000 -2.345959 -5.113239\nLi Mn O\n4 4 6\ndirect\n0.233021 0.679659 0.092756 Li\n0.733021 0.820340 0.092755 Li\n0.266978 0.179659 0.907244 Li\n0.766978 0.320340 0.907244 Li\n0.762208 0.369987 0.388548 Mn\n0.737791 0.869986 0.611451 Mn\n0.262208 0.130013 0.388548 Mn\n0.237791 0.630012 0.611452 Mn\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.563312 0.031763 0.280458 O\n0.936687 0.531763 0.719541 O\n0.063312 0.468236 0.280458 O\n0.436687 0.968236 0.719542 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"O"
],
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"density": 4.650486704281594,
"density_atomic": 0.11413916708237784,
"volume": 122.65728196435636,
"volume_molar": 5.276138694488309,
"formula_full": "Li4 Mn4 O6",
"formula_reduced": "Li2Mn2O3",
"formula_anonymous": "A2B2C3",
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},
{
"id": "jvasp-17206",
"created_at": "2022-09-04T14:38:15.133287Z",
"updated_at": "2022-09-04T14:38:15.133300Z",
"structure_string": "Sm2 Mo2 C3\n1.0\n3.310803 -0.000000 -1.003513\n-0.475750 5.579537 -1.569601\n-0.007468 0.013873 5.938640\nSm Mo C\n2 2 3\ndirect\n0.389305 0.175184 0.778613 Sm\n0.610693 0.824816 0.221387 Sm\n0.152385 0.381578 0.304771 Mo\n0.847613 0.618422 0.695230 Mo\n-0.000000 0.500000 0.000000 C\n0.275246 0.733766 0.550492 C\n0.724753 0.266234 0.449508 C\n",
"nsites": 7,
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"elements": [
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"Mo",
"C"
],
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"density": 7.999043602582031,
"density_atomic": 0.0637871907054858,
"volume": 109.73990110835825,
"volume_molar": 9.440987592328764,
"formula_full": "Sm2 Mo2 C3",
"formula_reduced": "Sm2Mo2C3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 5.352962792857142,
"spacegroup": 12
},
{
"id": "jvasp-5371",
"created_at": "2022-09-04T14:38:14.710380Z",
"updated_at": "2022-09-04T14:38:14.710405Z",
"structure_string": "S6 N4 Cl4\n1.0\n0.000000 5.434283 0.170331\n8.647902 0.000000 0.000000\n0.000000 -1.482107 -6.345107\nS N Cl\n6 4 4\ndirect\n0.675394 0.172166 0.875317 S\n0.117530 0.776843 0.712411 S\n0.152591 0.522998 0.736028 S\n0.324605 0.672166 0.124684 S\n0.847409 0.022998 0.263972 S\n0.882469 0.276844 0.287590 S\n0.247419 0.514122 0.983103 N\n0.254563 0.804189 0.958352 N\n0.745436 0.304190 0.041649 N\n0.752580 0.014122 0.016898 N\n0.499158 0.989468 0.405467 Cl\n0.500841 0.489469 0.594534 Cl\n0.892580 0.647412 0.284300 Cl\n0.107419 0.147412 0.715701 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S",
"density": 2.1891109838275007,
"density_atomic": 0.04729632534502308,
"volume": 296.00608288003497,
"volume_molar": 12.732787835141405,
"formula_full": "S6 N4 Cl4",
"formula_reduced": "S3(NCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.665066376428572,
"spacegroup": 4
},
{
"id": "jvasp-44231",
"created_at": "2022-09-04T14:38:08.931809Z",
"updated_at": "2022-09-04T14:38:08.931837Z",
"structure_string": "Na4 Ni4 O6\n1.0\n0.000000 5.741578 -0.057673\n5.393984 0.000000 0.000000\n0.000000 -2.939537 -5.376154\nNa Ni O\n4 4 6\ndirect\n0.151844 0.344855 0.892431 Na\n0.151845 0.155145 0.392431 Na\n0.848154 0.844854 0.607568 Na\n0.848155 0.655145 0.107568 Na\n0.341055 0.640966 0.589065 Ni\n0.658944 0.140967 0.910933 Ni\n0.341055 0.859033 0.089066 Ni\n0.658944 0.359033 0.410933 Ni\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.340732 0.930554 0.766310 O\n0.340733 0.569445 0.266310 O\n0.659266 0.430555 0.733688 O\n0.659267 0.069445 0.233689 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.192951873155848,
"density_atomic": 0.08362510850951403,
"volume": 167.41383359050852,
"volume_molar": 7.20135479323756,
"formula_full": "Na4 Ni4 O6",
"formula_reduced": "Na2Ni2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.1346204714285717,
"spacegroup": 14
},
{
"id": "jvasp-12331",
"created_at": "2022-09-04T14:38:15.527761Z",
"updated_at": "2022-09-04T14:38:15.527789Z",
"structure_string": "K4 Pb4 O6\n1.0\n6.888546 -0.000000 -2.435469\n-3.444272 5.965656 -2.435469\n0.000000 -0.000000 7.306406\nK Pb O\n4 4 6\ndirect\n0.446387 0.500000 0.000000 K\n0.053613 0.053613 0.053613 K\n0.000000 0.446387 0.500000 K\n0.500000 0.000000 0.446387 K\n0.500000 0.000000 0.978738 Pb\n0.000001 0.978739 0.500001 Pb\n0.521263 0.521262 0.521263 Pb\n0.978739 0.500000 0.000000 Pb\n0.750001 0.956319 0.206319 O\n0.250001 0.543682 0.293682 O\n0.956320 0.206319 0.750000 O\n0.206319 0.750001 0.956320 O\n0.293682 0.250000 0.543682 O\n0.543682 0.293681 0.250000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Pb",
"O"
],
"chemical_system": "K-O-Pb",
"density": 5.979452028633804,
"density_atomic": 0.046627106397584675,
"volume": 300.25453178722694,
"volume_molar": 12.915536101789822,
"formula_full": "K4 Pb4 O6",
"formula_reduced": "K2Pb2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.753121162857143,
"spacegroup": 199
},
{
"id": "jvasp-16166",
"created_at": "2022-09-04T14:36:55.366724Z",
"updated_at": "2022-09-04T14:36:55.366749Z",
"structure_string": "Ba3 Al2 Si2\n1.0\n4.223592 0.000000 -0.878190\n-0.261835 4.954365 -1.259275\n-0.007769 0.039503 10.558266\nBa Al Si\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Ba\n0.814141 0.814187 0.628281 Ba\n0.185859 0.185812 0.371719 Ba\n0.065583 0.565547 0.131165 Al\n0.934417 0.434451 0.868835 Al\n0.634360 0.634293 0.268719 Si\n0.365640 0.365706 0.731281 Si\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Si"
],
"chemical_system": "Al-Ba-Si",
"density": 3.9209248074174194,
"density_atomic": 0.031657106828062435,
"volume": 221.1193852305812,
"volume_molar": 19.023029466046072,
"formula_full": "Ba3 Al2 Si2",
"formula_reduced": "Ba3(AlSi)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.3868758157142855,
"spacegroup": 71
},
{
"id": "jvasp-7917",
"created_at": "2022-09-04T14:36:45.375609Z",
"updated_at": "2022-09-04T14:36:45.375628Z",
"structure_string": "Co3 Sn2 S2\n1.0\n4.665787 -0.008925 2.689346\n1.549773 4.400892 2.689346\n-0.012631 -0.008925 5.385350\nCo Sn S\n3 2 2\ndirect\n0.500001 -0.000001 0.000000 Co\n-0.000000 0.500000 0.000001 Co\n0.000000 -0.000001 0.500000 Co\n0.500001 0.499999 0.500001 Sn\n0.000000 0.000000 0.000000 Sn\n0.719089 0.719086 0.719090 S\n0.280912 0.280911 0.280912 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Co",
"Sn",
"S"
],
"chemical_system": "Co-S-Sn",
"density": 7.163774924312371,
"density_atomic": 0.06313140772862445,
"volume": 110.87983385528285,
"volume_molar": 9.53905667031324,
"formula_full": "Co3 Sn2 S2",
"formula_reduced": "Co3(SnS)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.305816585714286,
"spacegroup": 166
},
{
"id": "jvasp-12525",
"created_at": "2022-09-04T14:36:47.808237Z",
"updated_at": "2022-09-04T14:36:47.808254Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n7.392435 0.000000 -2.613621\n-3.696218 6.402037 -2.613621\n0.000000 0.000000 7.840862\nHg S Cl\n6 4 4\ndirect\n0.750000 0.945212 0.195212 Hg\n0.304789 0.250000 0.554788 Hg\n0.554789 0.304789 0.250000 Hg\n0.195212 0.750000 0.945212 Hg\n0.945212 0.195212 0.750000 Hg\n0.250000 0.554789 0.304789 Hg\n-0.000000 0.964441 0.500000 S\n0.500000 -0.000000 0.964440 S\n0.964441 0.500000 0.000000 S\n0.535560 0.535560 0.535560 S\n-0.000000 0.478691 0.500000 Cl\n0.500000 -0.000000 0.478691 Cl\n0.021309 0.021309 0.021309 Cl\n0.478691 0.500000 0.000000 Cl\n",
"nsites": 14,
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"elements": [
"Hg",
"S",
"Cl"
],
"chemical_system": "Cl-Hg-S",
"density": 6.594209523888969,
"density_atomic": 0.037727543718781766,
"volume": 371.08167190408506,
"volume_molar": 15.96218615473241,
"formula_full": "Hg6 S4 Cl4",
"formula_reduced": "Hg3(SCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-102175",
"created_at": "2022-09-04T14:37:00.719763Z",
"updated_at": "2022-09-04T14:37:00.719786Z",
"structure_string": "Ti3 Te2 Se2\n1.0\n6.401131 -0.029283 3.150186\n5.328661 3.546930 3.150186\n-0.014406 -0.004320 6.784467\nTi Te Se\n3 2 2\ndirect\n0.252722 0.252723 0.809797 Ti\n0.747277 0.747278 0.190205 Ti\n0.000000 0.000000 0.000000 Ti\n0.367545 0.367546 0.315911 Te\n0.632453 0.632455 0.684091 Te\n0.114028 0.114029 0.215730 Se\n0.885970 0.885972 0.784272 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"Te",
"Se"
],
"chemical_system": "Se-Te-Ti",
"density": 5.953769967949828,
"density_atomic": 0.04508202235667697,
"volume": 155.27253734577081,
"volume_molar": 13.358186800836979,
"formula_full": "Ti3 Te2 Se2",
"formula_reduced": "Ti3(TeSe)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.4820610380952384,
"spacegroup": 12
},
{
"id": "jvasp-119166",
"created_at": "2022-09-04T14:38:51.862133Z",
"updated_at": "2022-09-04T14:38:51.862160Z",
"structure_string": "Mo6 Se4 S4\n1.0\n6.576512 -0.087911 -0.203118\n-0.287198 6.550719 -0.231872\n-0.018846 -0.039118 6.588522\nMo Se S\n6 4 4\ndirect\n0.589385 0.458546 0.773615 Mo\n0.452739 0.774308 0.590031 Mo\n0.790727 0.603022 0.447642 Mo\n0.411607 0.546118 0.220755 Mo\n0.543693 0.221317 0.409732 Mo\n0.206669 0.407410 0.550042 Mo\n0.752539 0.379687 0.121364 Se\n0.365812 0.124242 0.750363 Se\n0.800201 0.805665 0.787164 Se\n0.200358 0.197314 0.214384 Se\n0.858573 0.279714 0.606534 S\n0.269708 0.607479 0.870448 S\n0.617761 0.869270 0.272437 S\n0.140219 0.725907 0.385486 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.9711004626532365,
"density_atomic": 0.04936780991907321,
"volume": 283.58560006914774,
"volume_molar": 12.198517150896238,
"formula_full": "Mo6 Se4 S4",
"formula_reduced": "Mo3(SeS)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 3.906892061904761,
"spacegroup": 1
},
{
"id": "jvasp-119445",
"created_at": "2022-09-04T14:38:50.265444Z",
"updated_at": "2022-09-04T14:38:50.265473Z",
"structure_string": "Pr12 Ga8 Ni8\n1.0\n5.707116 -0.000000 0.000000\n0.000000 8.157325 0.000000\n-0.000000 -0.000000 13.102760\nPr Ga Ni\n12 8 8\ndirect\n0.148692 0.894876 0.598159 Pr\n0.851309 0.105123 0.098159 Pr\n0.148692 0.605123 0.401841 Pr\n0.851309 0.394876 0.901841 Pr\n0.851309 0.105123 0.401841 Pr\n0.148692 0.894876 0.901841 Pr\n0.851309 0.394876 0.598159 Pr\n0.148692 0.605123 0.098159 Pr\n0.351597 0.247531 0.750000 Pr\n0.648404 0.752469 0.250000 Pr\n0.351597 0.252469 0.250000 Pr\n0.648404 0.747531 0.750000 Pr\n0.354688 0.250000 -0.000000 Ga\n0.645313 0.750000 0.500000 Ga\n0.645313 0.750000 -0.000000 Ga\n0.354688 0.250000 0.500000 Ga\n0.161371 0.898637 0.250000 Ga\n0.838630 0.398638 0.250000 Ga\n0.838630 0.101362 0.750000 Ga\n0.161371 0.601362 0.750000 Ga\n0.384598 0.532573 0.588919 Ni\n0.615403 0.032573 0.588919 Ni\n0.384598 0.967426 0.088919 Ni\n0.615403 0.467426 0.411081 Ni\n0.384598 0.532573 0.911081 Ni\n0.384598 0.967426 0.411081 Ni\n0.615403 0.032573 0.911081 Ni\n0.615403 0.467426 0.088919 Ni\n",
"nsites": 28,
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],
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"density": 7.399577593553865,
"density_atomic": 0.045901912380001214,
"volume": 609.9963715716382,
"volume_molar": 13.11958575962024,
"formula_full": "Pr12 Ga8 Ni8",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 57
},
{
"id": "jvasp-35263",
"created_at": "2022-09-04T14:38:06.797823Z",
"updated_at": "2022-09-04T14:38:06.797852Z",
"structure_string": "Na8 Zn8 Se12\n1.0\n7.341324 -0.000000 -0.000000\n-0.000000 7.341324 -0.000000\n-0.000000 -0.000000 12.082831\nNa Zn Se\n8 8 12\ndirect\n0.940684 0.344648 0.445614 Na\n0.059316 0.655352 0.945614 Na\n0.844647 0.559315 0.695614 Na\n0.155352 0.440684 0.195614 Na\n0.655352 0.059316 0.054386 Na\n0.344648 0.940684 0.554386 Na\n0.559315 0.844647 0.304386 Na\n0.440684 0.155352 0.804386 Na\n0.690247 0.523095 0.115789 Zn\n0.309752 0.476905 0.615789 Zn\n0.023095 0.809752 0.365789 Zn\n0.976904 0.190247 0.865789 Zn\n0.476905 0.309752 0.384211 Zn\n0.809752 0.023095 0.634211 Zn\n0.190247 0.976904 0.134211 Zn\n0.523095 0.690247 0.884211 Zn\n0.781844 0.781844 0.500000 Se\n0.585296 0.277939 0.580528 Se\n0.414703 0.722060 0.080528 Se\n0.777939 0.914703 0.830528 Se\n0.222060 0.085296 0.330528 Se\n0.722060 0.414703 0.919472 Se\n0.277939 0.585296 0.419472 Se\n0.914703 0.777939 0.169472 Se\n0.085296 0.222060 0.669472 Se\n0.718155 0.281844 0.250000 Se\n0.281844 0.718155 0.750000 Se\n0.218155 0.218155 0.000000 Se\n",
"nsites": 28,
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"elements": [
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"Zn",
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],
"chemical_system": "Na-Se-Zn",
"density": 4.2194276573730995,
"density_atomic": 0.04299723684200821,
"volume": 651.2046367743347,
"volume_molar": 14.005878522213273,
"formula_full": "Na8 Zn8 Se12",
"formula_reduced": "Na2Zn2Se3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.1761819095238096,
"spacegroup": 96
}
]
}