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{
"id": "jvasp-44085",
"created_at": "2022-09-04T14:36:04.341382Z",
"updated_at": "2022-09-04T14:36:04.341413Z",
"structure_string": "In6 N2 O6\n1.0\n-4.596183 4.596183 -0.000000\n4.649426 0.053244 4.649426\n4.649426 4.649426 0.053244\nIn N O\n6 2 6\ndirect\n0.624999 0.250000 0.125000 In\n0.988694 0.977393 0.988697 In\n0.624999 0.250000 0.625001 In\n0.261304 0.522607 0.261304 In\n0.624999 0.750000 0.625001 In\n0.124999 0.750000 0.625001 In\n0.857688 0.715380 0.857690 N\n0.392310 0.784620 0.392311 N\n0.859714 0.245353 0.385639 O\n0.385638 0.245353 0.385639 O\n0.864361 0.728725 0.390285 O\n0.864361 0.254646 0.864363 O\n0.390284 0.254646 0.864363 O\n0.385637 0.771275 0.859716 O\n",
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"elements": [
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"formula_full": "In6 N2 O6",
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{
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"updated_at": "2022-09-04T14:35:50.764881Z",
"structure_string": "Li2 Ti1 Fe3 O8\n1.0\n5.751930 0.013534 0.009570\n2.887687 4.974551 0.009570\n2.887687 1.667206 4.686862\nLi Ti Fe O\n2 1 3 8\ndirect\n0.123426 0.123426 0.123426 Li\n0.876575 0.876574 0.876574 Li\n0.500001 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.263868 0.263868 0.263868 O\n0.257632 0.257632 0.716569 O\n0.257632 0.716569 0.257632 O\n0.716570 0.257632 0.257632 O\n0.283432 0.742368 0.742368 O\n0.742369 0.283431 0.742368 O\n0.742369 0.742368 0.283431 O\n0.736133 0.736132 0.736132 O\n",
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"elements": [
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"O"
],
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"density": 4.436024870950384,
"density_atomic": 0.10468035272061273,
"volume": 133.74047408270954,
"volume_molar": 5.7528854302514905,
"formula_full": "Li2 Ti1 Fe3 O8",
"formula_reduced": "Li2TiFe3O8",
"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-96514",
"created_at": "2022-09-04T14:36:02.819547Z",
"updated_at": "2022-09-04T14:36:02.819575Z",
"structure_string": "Cd1 Hg1 C4 S4 N4\n1.0\n3.920907 0.000195 1.026084\n1.960836 8.190248 0.513003\n-0.111170 -0.000038 8.437556\nCd Hg C S N\n1 1 4 4 4\ndirect\n0.750066 0.499964 0.499935 Cd\n-0.000036 0.000009 0.000015 Hg\n0.117273 0.647466 0.828952 C\n0.235501 0.171047 0.647469 C\n0.593473 0.352534 0.171054 C\n0.053757 0.828965 0.352513 C\n0.165691 0.998397 0.284635 S\n0.449291 0.001787 0.715493 S\n0.835687 0.715417 0.998323 S\n0.549127 0.284605 0.001742 S\n0.975180 0.707087 0.403012 N\n0.317878 0.596891 0.707128 N\n0.085286 0.292798 0.596872 N\n0.621836 0.403035 0.292855 N\n",
"nsites": 14,
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"elements": [
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"C",
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],
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"density": 3.3305733486291405,
"density_atomic": 0.05149179989795694,
"volume": 271.88795163005136,
"volume_molar": 11.69533939760172,
"formula_full": "Cd1 Hg1 C4 S4 N4",
"formula_reduced": "CdHgC4(SN)4",
"formula_anonymous": "ABC4D4E4",
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"spacegroup": 82
},
{
"id": "jvasp-86300",
"created_at": "2022-09-04T14:36:04.454490Z",
"updated_at": "2022-09-04T14:36:04.454512Z",
"structure_string": "Ti8 Fe2 Bi4\n1.0\n4.701827 0.000004 1.564062\n2.350919 7.448467 0.782035\n-0.000138 0.000004 7.849716\nTi Fe Bi\n8 2 4\ndirect\n0.579269 0.729523 0.111940 Ti\n0.920732 0.888060 0.270477 Ti\n0.308799 0.111938 0.270474 Ti\n0.808800 0.270473 0.111938 Ti\n0.691202 0.888061 0.729527 Ti\n0.079268 0.111939 0.729524 Ti\n0.420732 0.270476 0.888061 Ti\n0.191201 0.729526 0.888062 Ti\n0.250000 0.000001 -0.000001 Fe\n0.750001 -0.000001 0.000001 Fe\n0.360184 0.779630 0.500001 Bi\n0.139817 0.500000 0.220370 Bi\n0.639817 0.220369 0.500000 Bi\n0.860184 0.500000 0.779631 Bi\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Bi-Fe-Ti",
"density": 8.036919202932069,
"density_atomic": 0.05092583100893319,
"volume": 274.90960329236805,
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"formula_full": "Ti8 Fe2 Bi4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 140
},
{
"id": "jvasp-52305",
"created_at": "2022-09-04T14:35:50.080142Z",
"updated_at": "2022-09-04T14:35:50.080178Z",
"structure_string": "Ga4 Cu2 O8\n1.0\n-0.000000 4.211266 4.211266\n-4.210936 4.211266 0.000000\n0.000000 -4.211266 4.211266\nGa Cu O\n4 2 8\ndirect\n0.875001 0.750001 0.375000 Ga\n0.375000 0.750001 0.375000 Ga\n0.375000 0.250000 0.875001 Ga\n0.375000 0.250000 0.375000 Ga\n0.750001 0.500000 0.750001 Cu\n0.000000 0.000000 0.000000 Cu\n0.613484 0.773033 0.613432 O\n0.613484 0.773033 0.159600 O\n0.136517 0.726969 0.590400 O\n0.136517 0.726969 0.136568 O\n0.136568 0.273032 0.136517 O\n0.590400 0.273032 0.136517 O\n0.613432 0.226968 0.613484 O\n0.159600 0.226968 0.613484 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.936622767163349,
"density_atomic": 0.09373333106856323,
"volume": 149.35988981080172,
"volume_molar": 6.424759145276699,
"formula_full": "Ga4 Cu2 O8",
"formula_reduced": "Ga2CuO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-45016",
"created_at": "2022-09-04T14:35:50.829148Z",
"updated_at": "2022-09-04T14:35:50.829176Z",
"structure_string": "Li2 Fe2 Sn2 O8\n1.0\n6.291579 0.000000 0.000000\n3.145788 5.144226 0.128103\n3.145788 1.835518 4.807321\nLi Fe Sn O\n2 2 2 8\ndirect\n0.126481 0.123520 0.123519 Li\n0.873520 0.876482 0.876480 Li\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500001 -0.000000 Fe\n0.000000 0.500001 0.500000 Sn\n0.500000 0.500001 0.500000 Sn\n0.280086 0.256516 0.256515 O\n0.268737 0.238830 0.723696 O\n0.268737 0.723697 0.238829 O\n0.706885 0.256516 0.256515 O\n0.293115 0.743486 0.743484 O\n0.731264 0.761172 0.276303 O\n0.731264 0.276304 0.761170 O\n0.719914 0.743486 0.743484 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 5.290363737176887,
"density_atomic": 0.09084359256421401,
"volume": 154.11103419433695,
"volume_molar": 6.629131004196216,
"formula_full": "Li2 Fe2 Sn2 O8",
"formula_reduced": "LiFeSnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0663816,
"spacegroup": 74
},
{
"id": "jvasp-42308",
"created_at": "2022-09-04T14:35:57.247966Z",
"updated_at": "2022-09-04T14:35:57.247983Z",
"structure_string": "Li2 Co4 O7 F1\n1.0\n5.676525 -0.043210 -0.040545\n-2.786244 4.945775 0.040799\n-2.858036 -1.618659 4.671944\nLi Co O F\n2 4 7 1\ndirect\n0.496200 0.500352 -0.003447 Li\n0.751410 0.115732 0.867127 Li\n0.249185 0.885110 0.134293 Co\n0.985448 0.997038 0.492241 Co\n0.495183 0.506792 0.492234 Co\n0.007564 0.498286 0.505841 Co\n0.024326 0.262795 0.287135 O\n0.466047 0.709463 0.713736 O\n0.004266 0.247684 0.713711 O\n-0.000162 0.751714 0.282545 O\n0.523187 0.749361 0.272562 O\n0.530829 0.282712 0.282552 O\n0.980542 0.739918 0.720467 O\n0.485964 0.253033 0.738994 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
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"density": 4.853245968594774,
"density_atomic": 0.10750587698223475,
"volume": 130.2254387666033,
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"formula_full": "Li2 Co4 O7 F1",
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"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
},
{
"id": "jvasp-89320",
"created_at": "2022-09-04T14:36:00.612274Z",
"updated_at": "2022-09-04T14:36:00.612300Z",
"structure_string": "Cd1 Hg1 Se4 C4 N4\n1.0\n4.201857 0.001945 1.150782\n2.104255 8.342248 0.576433\n-0.098552 0.001100 8.621562\nCd Hg Se C N\n1 1 4 4 4\ndirect\n0.750145 0.499890 0.499744 Cd\n-0.000040 -0.000000 0.000049 Hg\n0.466089 0.007490 0.719127 Se\n0.816252 0.718865 0.992819 Se\n0.526563 0.281075 0.007494 Se\n0.190702 0.992791 0.281324 Se\n0.227061 0.184647 0.643139 C\n0.130642 0.643182 0.815338 C\n0.588313 0.356891 0.184632 C\n0.053986 0.815346 0.356867 C\n0.074761 0.300424 0.593333 N\n0.332260 0.593507 0.699353 N\n0.624824 0.406525 0.300415 N\n0.968458 0.699365 0.406357 N\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.014976447310407,
"density_atomic": 0.046186062326020565,
"volume": 303.1217491800032,
"volume_molar": 13.038870292709955,
"formula_full": "Cd1 Hg1 Se4 C4 N4",
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},
{
"id": "jvasp-86317",
"created_at": "2022-09-04T14:35:57.135515Z",
"updated_at": "2022-09-04T14:35:57.135546Z",
"structure_string": "Ce2 Ga12\n1.0\n6.029725 0.000000 0.000000\n-0.000000 6.029725 0.000000\n0.000000 0.000000 7.656629\nCe Ga\n2 12\ndirect\n0.250000 0.749999 0.000000 Ce\n0.749999 0.250000 0.000000 Ce\n0.935560 0.064439 0.350622 Ga\n0.564439 0.435561 0.350622 Ga\n0.250000 0.250000 0.161395 Ga\n0.250000 0.250000 0.838605 Ga\n0.749999 0.749999 0.838605 Ga\n0.749999 0.749999 0.161395 Ga\n0.435561 0.564439 0.649378 Ga\n0.935560 0.435561 0.649378 Ga\n0.564439 0.064439 0.649378 Ga\n0.435561 0.935560 0.350622 Ga\n0.064439 0.564439 0.350622 Ga\n0.064439 0.935560 0.649378 Ga\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Ce2 Ga12",
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"energy_above_hull": 0.0,
"spacegroup": 125
},
{
"id": "jvasp-48189",
"created_at": "2022-09-04T14:35:57.120589Z",
"updated_at": "2022-09-04T14:35:57.120610Z",
"structure_string": "Li2 Ti2 V2 O8\n1.0\n2.944516 -2.916476 4.162650\n-2.929076 2.931981 4.162650\n-2.929130 -2.941720 4.202485\nLi Ti V O\n2 2 2 8\ndirect\n0.500000 0.499999 0.500000 Li\n0.500000 0.499999 0.000000 Li\n-0.000000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n-0.000001 0.500000 0.500000 V\n0.500000 -0.000000 0.000000 V\n0.240634 0.759354 0.473055 O\n0.757491 0.775471 0.983528 O\n0.240645 0.759365 0.026946 O\n0.224527 0.242508 0.516473 O\n0.775472 0.757491 0.483528 O\n0.759354 0.240633 0.973055 O\n0.242508 0.224527 0.016473 O\n0.759366 0.240645 0.526946 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09748271779449305,
"volume": 143.61519987074962,
"volume_molar": 6.177649634979915,
"formula_full": "Li2 Ti2 V2 O8",
"formula_reduced": "LiTiVO4",
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"spacegroup": 74
},
{
"id": "jvasp-48466",
"created_at": "2022-09-04T14:35:54.581189Z",
"updated_at": "2022-09-04T14:35:54.581209Z",
"structure_string": "Li1 Co5 O7 F1\n1.0\n-0.019108 4.028383 4.028383\n4.028383 -0.019108 4.028383\n4.028383 4.028383 -0.019108\nLi Co O F\n1 5 7 1\ndirect\n0.008629 0.008629 0.008629 Li\n0.245080 0.245080 0.245080 Co\n0.619331 0.619331 0.125579 Co\n0.619331 0.125579 0.619331 Co\n0.125579 0.619331 0.619331 Co\n0.625660 0.625660 0.625660 Co\n0.835904 0.387246 0.387246 O\n0.384470 0.384470 0.384470 O\n0.387246 0.835904 0.387246 O\n0.387246 0.387246 0.835904 O\n0.860601 0.860601 0.417319 O\n0.860601 0.417319 0.860601 O\n0.417319 0.860601 0.860601 O\n0.873000 0.873000 0.873000 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.455511665688896,
"density_atomic": 0.1063228792933876,
"volume": 131.67438742293996,
"volume_molar": 5.664012111055129,
"formula_full": "Li1 Co5 O7 F1",
"formula_reduced": "LiCo5O7F",
"formula_anonymous": "ABC5D7",
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"spacegroup": 160
},
{
"id": "jvasp-43466",
"created_at": "2022-09-04T14:35:56.420327Z",
"updated_at": "2022-09-04T14:35:56.420356Z",
"structure_string": "Li2 Fe3 Sb1 O8\n1.0\n5.964008 0.147028 0.103964\n3.109334 5.091468 0.103964\n3.109334 1.795175 4.765628\nLi Fe Sb O\n2 3 1 8\ndirect\n0.125932 0.125932 0.125931 Li\n0.874068 0.874069 0.874067 Li\n-0.000000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500001 -0.000001 Fe\n0.500000 0.500000 0.499999 Sb\n0.265920 0.265920 0.265920 O\n0.255030 0.255029 0.719407 O\n0.255030 0.719407 0.255029 O\n0.719407 0.255030 0.255029 O\n0.280592 0.744970 0.744969 O\n0.744970 0.280593 0.744969 O\n0.744970 0.744971 0.280592 O\n0.734079 0.734080 0.734079 O\n",
"nsites": 14,
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],
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"density": 5.099517517255238,
"density_atomic": 0.09971426086991067,
"volume": 140.401181113549,
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"formula_full": "Li2 Fe3 Sb1 O8",
"formula_reduced": "Li2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.758315757142857,
"spacegroup": 166
}
]
}