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{
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"results": [
{
"id": "jvasp-107279",
"created_at": "2022-09-04T14:36:48.481636Z",
"updated_at": "2022-09-04T14:36:48.481656Z",
"structure_string": "Ti2 V1 Se4\n1.0\n6.238595 -0.028003 3.101603\n5.247458 3.374172 3.101603\n0.008596 0.002504 6.408990\nTi V Se\n2 1 4\ndirect\n-0.000396 -0.000399 0.999796 Ti\n0.252321 0.252319 0.700562 Ti\n0.747516 0.747516 0.299738 V\n0.111273 0.111271 0.545822 Se\n0.890095 0.890095 0.448614 Se\n0.363830 0.363827 0.971100 Se\n0.635366 0.635366 0.034365 Se\n",
"nsites": 7,
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"elements": [
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"V",
"Se"
],
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"volume": 135.75319476740583,
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"formula_full": "Ti2 V1 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 8
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{
"id": "jvasp-39955",
"created_at": "2022-09-04T14:37:52.539439Z",
"updated_at": "2022-09-04T14:37:52.539459Z",
"structure_string": "Ti6 In2\n1.0\n2.942578 -5.096695 -0.000000\n2.942578 5.096695 -0.000000\n0.000000 0.000000 4.787008\nTi In\n6 2\ndirect\n0.164193 0.835808 0.750000 Ti\n0.671617 0.835808 0.750000 Ti\n0.164192 0.328384 0.750000 Ti\n0.835808 0.164193 0.250000 Ti\n0.328384 0.164192 0.250000 Ti\n0.835808 0.671617 0.250000 Ti\n0.333334 0.666667 0.250000 In\n0.666667 0.333334 0.750000 In\n",
"nsites": 8,
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"volume": 143.58556373690482,
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"formula_full": "Ti6 In2",
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"spacegroup": 194
},
{
"id": "jvasp-90545",
"created_at": "2022-09-04T14:36:15.747787Z",
"updated_at": "2022-09-04T14:36:15.747803Z",
"structure_string": "Ti6 In2\n1.0\n0.000000 0.000000 -4.787026\n-2.942525 -5.096785 -0.000000\n-2.942525 5.096785 0.000000\nTi In\n6 2\ndirect\n0.750001 0.164221 0.328379 Ti\n0.750001 0.164200 0.835801 Ti\n0.750001 0.671623 0.835781 Ti\n0.250000 0.835781 0.671623 Ti\n0.250000 0.835801 0.164200 Ti\n0.250000 0.328379 0.164221 Ti\n0.750001 0.666685 0.333316 In\n0.250000 0.333316 0.666685 In\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.97711039910755,
"density_atomic": 0.0557157177667657,
"volume": 143.5860529247634,
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"formula_full": "Ti6 In2",
"formula_reduced": "Ti3In",
"formula_anonymous": "AB3",
"energy_above_hull": 2.7132787425,
"spacegroup": 194
},
{
"id": "jvasp-46292",
"created_at": "2022-09-04T14:38:11.876647Z",
"updated_at": "2022-09-04T14:38:11.876677Z",
"structure_string": "Li2 Mn2 B2 O6\n1.0\n5.161043 -0.003019 -0.028621\n-2.539287 4.535444 0.015874\n-2.391102 -1.364656 5.267420\nLi Mn B O\n2 2 2 6\ndirect\n0.445351 0.376928 0.680356 Li\n0.554647 0.623070 0.319644 Li\n0.160716 0.747990 0.763994 Mn\n0.839282 0.252008 0.236006 Mn\n0.813763 0.075102 0.739883 B\n0.186235 0.924896 0.260116 B\n0.047997 0.311501 0.686783 O\n0.620447 0.127054 0.821647 O\n0.759997 0.787578 0.702415 O\n0.240001 0.212420 0.297584 O\n0.379551 0.872944 0.178353 O\n0.952001 0.688497 0.313216 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.2597261488576432,
"density_atomic": 0.09759291659725769,
"volume": 122.95974357976299,
"volume_molar": 6.170674030423658,
"formula_full": "Li2 Mn2 B2 O6",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.713261720785441,
"spacegroup": 2
},
{
"id": "jvasp-101034",
"created_at": "2022-09-04T14:36:47.428590Z",
"updated_at": "2022-09-04T14:36:47.428600Z",
"structure_string": "Ti3 In1\n1.0\n4.147418 -0.000000 0.000000\n0.000000 4.147418 0.000000\n-0.000000 -0.000000 4.147418\nTi In\n3 1\ndirect\n-0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"chemical_system": "In-Ti",
"density": 6.015062086767121,
"density_atomic": 0.056069484951445564,
"volume": 71.34005249850031,
"volume_molar": 10.740495949293964,
"formula_full": "Ti3 In1",
"formula_reduced": "Ti3In",
"formula_anonymous": "AB3",
"energy_above_hull": 2.7131462425,
"spacegroup": 221
},
{
"id": "jvasp-110210",
"created_at": "2022-09-04T14:38:18.782403Z",
"updated_at": "2022-09-04T14:38:18.782431Z",
"structure_string": "Mn2 Sb2 Pt1 Au1\n1.0\n4.295295 0.003718 6.509067\n1.956853 3.823650 6.509067\n0.006073 0.003718 7.798556\nMn Sb Pt Au\n2 2 1 1\ndirect\n0.747133 0.747135 0.747135 Mn\n0.252361 0.252362 0.252362 Mn\n0.997114 0.997116 0.997116 Sb\n0.503519 0.503520 0.503520 Sb\n0.626038 0.626039 0.626039 Pt\n0.123830 0.123830 0.123830 Au\n",
"nsites": 6,
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"elements": [
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"Sb",
"Pt",
"Au"
],
"chemical_system": "Au-Mn-Pt-Sb",
"density": 9.684507958694468,
"density_atomic": 0.04694216770680006,
"volume": 127.81684981988673,
"volume_molar": 12.828851018585642,
"formula_full": "Mn2 Sb2 Pt1 Au1",
"formula_reduced": "Mn2Sb2PtAu",
"formula_anonymous": "ABC2D2",
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"spacegroup": 160
},
{
"id": "jvasp-52320",
"created_at": "2022-09-04T14:36:50.239408Z",
"updated_at": "2022-09-04T14:36:50.239428Z",
"structure_string": "Ce4 Th1 O9\n1.0\n5.522676 -2.761337 -2.797766\n0.000000 0.000000 5.595532\n-2.761337 -5.522676 -2.797766\nCe Th O\n4 1 9\ndirect\n0.999163 0.985787 0.020250 Ce\n0.420250 0.634462 0.800838 Ce\n0.200838 0.766374 0.379750 Ce\n0.779750 0.213376 0.599163 Ce\n0.600000 0.400000 0.200000 Th\n0.100000 0.649999 0.700001 O\n0.316283 0.952772 0.099913 O\n0.700088 0.563508 0.916284 O\n0.468873 0.247478 0.520525 O\n0.731128 0.058080 0.879476 O\n0.499913 0.747140 0.483718 O\n0.279475 0.421395 0.068873 O\n0.920526 0.873046 0.331127 O\n0.883718 0.336578 0.300088 O\n",
"nsites": 14,
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"elements": [
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"Th",
"O"
],
"chemical_system": "Ce-O-Th",
"density": 7.289619606784452,
"density_atomic": 0.06562624742699603,
"volume": 213.32927828265485,
"volume_molar": 9.17642101462399,
"formula_full": "Ce4 Th1 O9",
"formula_reduced": "Ce4ThO9",
"formula_anonymous": "AB4C9",
"energy_above_hull": 2.712999221428572,
"spacegroup": 82
},
{
"id": "jvasp-112615",
"created_at": "2022-09-04T14:38:41.812433Z",
"updated_at": "2022-09-04T14:38:41.812449Z",
"structure_string": "Zr2 Ti1 Pb3 O9\n1.0\n9.147398 -0.028302 0.051510\n-7.301320 5.510574 0.051510\n-0.007504 -0.022286 4.229672\nZr Ti Pb O\n2 1 3 9\ndirect\n0.354975 0.686506 0.030490 Zr\n0.686506 0.354976 0.030490 Zr\n0.017955 0.017955 0.051471 Ti\n0.205797 0.890116 0.584577 Pb\n0.535852 0.535852 0.593532 Pb\n0.890118 0.205797 0.584577 Pb\n0.328668 0.169501 0.972358 O\n0.691285 0.850049 0.972151 O\n0.998775 0.486595 0.978776 O\n0.486595 0.998773 0.978776 O\n0.850050 0.691284 0.972151 O\n0.169502 0.328667 0.972358 O\n0.652287 0.332825 0.506231 O\n0.009145 0.009145 0.476166 O\n0.332825 0.652286 0.506231 O\n",
"nsites": 15,
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"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.7876950203717055,
"density_atomic": 0.07063682631159993,
"volume": 212.35382141647426,
"volume_molar": 8.52549735662607,
"formula_full": "Zr2 Ti1 Pb3 O9",
"formula_reduced": "Zr2Ti(PbO3)3",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.712944086222223,
"spacegroup": 8
},
{
"id": "jvasp-19040",
"created_at": "2022-09-04T14:38:14.054899Z",
"updated_at": "2022-09-04T14:38:14.054921Z",
"structure_string": "Sm4 Ti4 O14\n1.0\n6.297702 -0.000000 3.635979\n2.099234 5.937529 3.635979\n0.000000 0.000000 7.271959\nSm Ti O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Sm\n-0.000000 0.500000 0.500000 Sm\n0.500000 -0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.000000 Ti\n0.077068 0.672932 0.077069 O\n0.672932 0.077068 0.672932 O\n0.672932 0.077068 0.077068 O\n0.624999 0.625000 0.625000 O\n0.922931 0.327068 0.327069 O\n0.327068 0.922932 0.327069 O\n0.327068 0.327068 0.922932 O\n0.922931 0.922932 0.327069 O\n0.922931 0.327068 0.922932 O\n0.077068 0.672932 0.672932 O\n0.327068 0.922932 0.922932 O\n0.375000 0.375000 0.375000 O\n0.672931 0.672932 0.077069 O\n0.077068 0.077068 0.672932 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"O"
],
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"density": 6.209947120593259,
"density_atomic": 0.08090649903652683,
"volume": 271.9188231104607,
"volume_molar": 7.443333763930616,
"formula_full": "Sm4 Ti4 O14",
"formula_reduced": "Sm2Ti2O7",
"formula_anonymous": "A2B2C7",
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"spacegroup": 227
},
{
"id": "jvasp-7130",
"created_at": "2022-09-04T14:38:32.447240Z",
"updated_at": "2022-09-04T14:38:32.447260Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701355 0.000051 0.120204\n0.000049 5.643609 -0.000216\n0.122026 -0.000209 5.776681\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.940255 0.999896 0.757797 H\n0.803901 0.159785 -0.003676 H\n0.803866 0.840148 -0.003628 H\n0.229469 0.149702 0.020825 H\n0.229446 0.850152 0.020858 H\n0.106812 0.999979 0.243247 H\n0.482234 0.499940 0.492520 Pb\n0.902437 -0.000057 0.945299 C\n0.129912 0.999944 0.064517 N\n0.434063 0.499941 0.987086 Cl\n0.440049 0.999939 0.529559 Cl\n0.975535 0.499930 0.441377 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.0891081695456157,
"density_atomic": 0.06458941071216617,
"volume": 185.7889686202023,
"volume_molar": 9.32372767238401,
"formula_full": "H6 Pb1 C1 N1 Cl3",
"formula_reduced": "H6PbCNCl3",
"formula_anonymous": "ABCD3E6",
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"spacegroup": 6
},
{
"id": "jvasp-32151",
"created_at": "2022-09-04T14:36:54.488790Z",
"updated_at": "2022-09-04T14:36:54.488804Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701466 -0.000060 0.120984\n-0.000061 5.644089 0.000134\n0.122329 0.000141 5.777092\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.939945 0.999930 0.758004 H\n0.803881 0.159767 0.996698 H\n0.803836 0.840168 0.996738 H\n0.229496 0.149687 0.020615 H\n0.229468 0.850160 0.020632 H\n0.107129 0.999935 0.243173 H\n0.482203 0.499944 0.492384 Pb\n0.902360 0.999952 0.945536 C\n0.129992 0.999932 0.064428 N\n0.434075 0.499938 0.986918 Cl\n0.440091 0.999946 0.529317 Cl\n0.975511 0.499941 0.441336 Cl\n",
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"density_atomic": 0.06457832169364755,
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"formula_anonymous": "ABCD3E6",
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"spacegroup": 6
},
{
"id": "jvasp-42744",
"created_at": "2022-09-04T14:36:04.547952Z",
"updated_at": "2022-09-04T14:36:04.547971Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.197320 0.006479 0.015906\n2.585275 4.508717 -0.015906\n-0.183562 0.316396 10.342163\nLi Mn B O\n4 4 4 12\ndirect\n0.321393 0.652082 0.333174 Li\n0.347919 0.678609 0.833174 Li\n0.652499 0.337241 0.583298 Li\n0.662760 0.347502 0.083298 Li\n0.331098 0.000633 0.115810 Mn\n0.676209 0.007046 0.865644 Mn\n0.992955 0.323792 0.365644 Mn\n-0.000632 0.668903 0.615810 Mn\n0.657159 0.998316 0.374203 B\n0.997370 0.665504 0.124004 B\n0.001685 0.342842 0.874203 B\n0.334496 0.002631 0.624004 B\n0.751252 0.933017 0.084008 O\n0.066984 0.248749 0.584008 O\n0.255564 0.068629 0.902274 O\n0.031030 0.583908 0.834970 O\n0.581278 0.034231 0.652769 O\n0.272992 0.641396 0.138826 O\n0.358605 0.727009 0.638826 O\n0.628687 0.275131 0.389116 O\n0.724870 0.371315 0.889116 O\n0.416094 0.968971 0.334970 O\n0.965770 0.418723 0.152769 O\n0.931372 0.744437 0.402274 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.3093821743367635,
"density_atomic": 0.09907956796974593,
"volume": 242.22955844264914,
"volume_molar": 6.078085404892831,
"formula_full": "Li4 Mn4 B4 O12",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.712826720785441,
"spacegroup": 9
}
]
}