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{
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"results": [
{
"id": "jvasp-120448",
"created_at": "2022-09-04T14:38:37.961454Z",
"updated_at": "2022-09-04T14:38:37.961479Z",
"structure_string": "Cu8 Sn4 Se12\n1.0\n7.022913 0.000799 0.596154\n-3.582293 6.040570 0.596154\n-0.025135 -0.044135 13.546161\nCu Sn Se\n8 4 12\ndirect\n0.085559 0.918899 0.742383 Cu\n0.918898 0.085559 0.242383 Cu\n0.232150 0.739928 0.241350 Cu\n0.739927 0.232151 0.741350 Cu\n0.152786 0.315137 0.492013 Cu\n0.315136 0.152787 0.992013 Cu\n0.838142 0.659359 0.490858 Cu\n0.659359 0.838143 0.990858 Cu\n0.427520 0.573763 0.748958 Sn\n0.573762 0.427520 0.248958 Sn\n0.493106 0.004433 0.500098 Sn\n0.004432 0.493107 0.000098 Sn\n0.751693 0.911500 0.810624 Se\n0.114517 0.968707 0.561674 Se\n0.968706 0.114517 0.061674 Se\n0.477369 0.617630 0.548078 Se\n0.617630 0.477370 0.048078 Se\n0.557312 0.040909 0.298799 Se\n0.040908 0.557313 0.798799 Se\n0.832151 0.329153 0.560919 Se\n0.329153 0.832152 0.060919 Se\n0.394389 0.197493 0.811541 Se\n0.197492 0.394389 0.311541 Se\n0.911500 0.751693 0.310624 Se\n",
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"volume": 575.0689383830451,
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"formula_full": "Cu8 Sn4 Se12",
"formula_reduced": "Cu2SnSe3",
"formula_anonymous": "AB2C3",
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"spacegroup": 9
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{
"id": "jvasp-21710",
"created_at": "2022-09-04T14:38:31.164085Z",
"updated_at": "2022-09-04T14:38:31.164114Z",
"structure_string": "Cu4 Sn2 Se6\n1.0\n7.003576 -0.017716 -1.178055\n-1.783974 5.849328 -3.520639\n-0.019661 -0.006332 7.056322\nCu Sn Se\n4 2 6\ndirect\n0.381145 0.383543 0.888099 Cu\n0.881146 0.888100 0.383542 Cu\n0.879677 0.200443 0.037529 Cu\n0.379676 0.037530 0.200443 Cu\n0.896695 0.550617 0.733939 Sn\n0.396695 0.733940 0.550617 Sn\n0.994426 0.582921 0.396075 Se\n0.519679 0.761441 0.235725 Se\n0.018383 0.949051 0.118612 Se\n0.494425 0.396076 0.582920 Se\n0.518383 0.118612 0.949050 Se\n0.019678 0.235726 0.761441 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.555609467657451,
"density_atomic": 0.04158845231442285,
"volume": 288.5416343285852,
"volume_molar": 14.480319475393236,
"formula_full": "Cu4 Sn2 Se6",
"formula_reduced": "Cu2SnSe3",
"formula_anonymous": "AB2C3",
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"spacegroup": 9
},
{
"id": "jvasp-10689",
"created_at": "2022-09-04T14:37:11.323545Z",
"updated_at": "2022-09-04T14:37:11.323567Z",
"structure_string": "Cu4 Sn2 S6\n1.0\n6.321495 -0.000000 2.248536\n3.160747 5.808882 1.124268\n0.015624 -0.000000 6.740684\nCu Sn S\n4 2 6\ndirect\n0.441360 0.162326 0.987744 Cu\n0.264073 0.494317 0.486787 Cu\n0.603686 0.837674 0.487745 Cu\n0.758390 0.505683 0.986787 Cu\n0.908662 0.185695 0.503856 Sn\n0.094358 0.814304 0.003856 Sn\n0.243402 0.816770 0.603006 S\n0.060171 0.183230 0.103006 S\n0.407854 0.476598 0.123550 S\n0.884452 0.523402 0.623550 S\n0.698757 0.830686 0.124056 S\n0.529444 0.169313 0.624055 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"S"
],
"chemical_system": "Cu-S-Sn",
"density": 4.59243769840542,
"density_atomic": 0.048520261161738784,
"volume": 247.3193612870068,
"volume_molar": 12.411600052863749,
"formula_full": "Cu4 Sn2 S6",
"formula_reduced": "Cu2SnS3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.9071587666666664,
"spacegroup": 9
},
{
"id": "jvasp-90663",
"created_at": "2022-09-04T14:36:13.772981Z",
"updated_at": "2022-09-04T14:36:13.773002Z",
"structure_string": "Cu2 Sn1 Hg1 Te4\n1.0\n6.314310 -0.000000 0.000000\n-0.000000 6.314310 0.000000\n-3.157156 -3.157156 6.226754\nCu Sn Hg Te\n2 1 1 4\ndirect\n0.749999 0.249999 0.500000 Cu\n0.249999 0.749999 0.500000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.000000 0.000000 0.000000 Hg\n0.891083 0.891083 0.286079 Te\n0.394997 0.394997 0.286079 Te\n0.108916 0.605002 0.713920 Te\n0.605002 0.108916 0.713920 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Hg",
"Te"
],
"chemical_system": "Cu-Hg-Sn-Te",
"density": 6.399604351941225,
"density_atomic": 0.03222377965452638,
"volume": 248.26386245712376,
"volume_molar": 18.688499066725985,
"formula_full": "Cu2 Sn1 Hg1 Te4",
"formula_reduced": "Cu2SnHgTe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.2127722833333334,
"spacegroup": 121
},
{
"id": "jvasp-17432",
"created_at": "2022-09-04T14:38:14.758273Z",
"updated_at": "2022-09-04T14:38:14.758295Z",
"structure_string": "Cu2 Sn1 Hg1 Se4\n1.0\n5.390379 0.000000 -2.450882\n-1.114360 5.273934 -2.450882\n-0.002946 -0.003632 7.146662\nCu Sn Hg Se\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Hg\n0.399225 0.399225 0.285162 Se\n0.885937 0.885936 0.285162 Se\n0.114063 0.600775 0.714838 Se\n0.600774 0.114064 0.714838 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Cu",
"Sn",
"Hg",
"Se"
],
"chemical_system": "Cu-Hg-Se-Sn",
"density": 6.23281533273297,
"density_atomic": 0.03939471581122329,
"volume": 203.0729207017367,
"volume_molar": 15.286671412627205,
"formula_full": "Cu2 Sn1 Hg1 Se4",
"formula_reduced": "Cu2SnHgSe4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-53448",
"created_at": "2022-09-04T14:35:56.308951Z",
"updated_at": "2022-09-04T14:35:56.308961Z",
"structure_string": "Cu4 Si2 Te6\n1.0\n7.297056 -0.007658 0.001646\n2.391659 6.925971 -0.000299\n3.647010 -0.003060 6.361736\nCu Si Te\n4 2 6\ndirect\n0.987159 0.006737 0.003336 Cu\n0.341230 0.001175 0.326808 Cu\n0.157108 0.506693 0.663618 Cu\n0.834554 0.501170 0.340187 Cu\n0.681475 0.985723 0.663220 Si\n0.511220 0.485752 0.003731 Si\n0.370094 0.871292 0.001323 Te\n0.050758 0.879202 0.663284 Te\n0.880570 0.379229 0.003670 Te\n0.709004 0.872232 0.337123 Te\n0.537972 0.371269 0.665637 Te\n0.212671 0.372241 0.329822 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cu",
"Si",
"Te"
],
"chemical_system": "Cu-Si-Te",
"density": 5.55569010763015,
"density_atomic": 0.03731436484832588,
"volume": 321.5919672967014,
"volume_molar": 16.138934119550438,
"formula_full": "Cu4 Si2 Te6",
"formula_reduced": "Cu2SiTe3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.9200071333333332,
"spacegroup": 9
},
{
"id": "jvasp-108137",
"created_at": "2022-09-04T14:38:27.909679Z",
"updated_at": "2022-09-04T14:38:27.909697Z",
"structure_string": "Cu2 Si1 Te3\n1.0\n5.422830 -0.013927 -4.860847\n-0.550008 4.044984 -6.030813\n-0.009985 0.013927 7.282501\nCu Si Te\n2 1 3\ndirect\n0.157165 0.166668 0.990497 Cu\n0.823829 0.833331 0.990496 Cu\n0.516438 0.499999 0.016437 Si\n0.922039 0.669410 0.252627 Te\n0.583219 0.330589 0.252628 Te\n0.247309 0.000000 0.247309 Te\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.583911472287747,
"density_atomic": 0.03750391147114866,
"volume": 159.98331279700605,
"volume_molar": 16.057367148577992,
"formula_full": "Cu2 Si1 Te3",
"formula_reduced": "Cu2SiTe3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.9186721333333332,
"spacegroup": 44
},
{
"id": "jvasp-11410",
"created_at": "2022-09-04T14:36:38.900404Z",
"updated_at": "2022-09-04T14:36:38.900423Z",
"structure_string": "Si2 Cu4 Se6\n1.0\n6.680735 0.033616 1.027574\n1.621920 5.639820 3.317338\n0.031786 0.010236 6.816364\nSi Cu Se\n2 4 6\ndirect\n0.524099 0.885418 0.169916 Si\n0.024100 0.055334 0.830083 Si\n0.502450 0.232623 0.510011 Cu\n0.002450 0.742634 0.489987 Cu\n0.500394 0.584932 0.826700 Cu\n0.000394 0.411633 0.173298 Cu\n0.122921 0.698100 0.829999 Se\n0.622920 0.528100 0.169999 Se\n0.627014 0.866888 0.484037 Se\n0.127014 0.350924 0.515962 Se\n0.144621 0.031003 0.157215 Se\n0.644621 0.188219 0.842784 Se\n",
"nsites": 12,
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"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cu-Se-Si",
"density": 5.0848392230428505,
"density_atomic": 0.04686294875682561,
"volume": 256.065832781216,
"volume_molar": 12.850537406959209,
"formula_full": "Si2 Cu4 Se6",
"formula_reduced": "Cu2SiSe3",
"formula_anonymous": "AB2C3",
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"spacegroup": 9
},
{
"id": "jvasp-11409",
"created_at": "2022-09-04T14:37:32.212055Z",
"updated_at": "2022-09-04T14:37:32.212084Z",
"structure_string": "Si2 Cu4 S6\n1.0\n6.276560 0.030545 0.953356\n1.514591 5.330416 3.124386\n0.028631 0.010514 6.444514\nSi Cu S\n2 4 6\ndirect\n0.020607 0.060128 0.830377 Si\n0.520607 0.890505 0.169624 Si\n0.996790 0.752291 0.490202 Cu\n0.496790 0.242492 0.509799 Cu\n0.499715 0.586308 0.825047 Cu\n0.999715 0.411355 0.174954 Cu\n0.117486 0.353359 0.523228 S\n0.617486 0.876587 0.476773 S\n0.645667 0.185335 0.849308 S\n0.145666 0.034644 0.150692 S\n0.117037 0.709969 0.831253 S\n0.617037 0.541222 0.168748 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cu-S-Si",
"density": 3.8832789175806157,
"density_atomic": 0.05581911846385541,
"volume": 214.9801059250043,
"volume_molar": 10.78867048733405,
"formula_full": "Si2 Cu4 S6",
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"spacegroup": 9
},
{
"id": "jvasp-57172",
"created_at": "2022-09-04T14:37:33.585117Z",
"updated_at": "2022-09-04T14:37:33.585129Z",
"structure_string": "Cu4 Si2 S6\n1.0\n3.187619 -5.521118 0.000000\n3.187619 5.521118 0.000000\n0.000000 -0.000000 6.175527\nCu Si S\n4 2 6\ndirect\n0.331706 -0.000000 0.378460 Cu\n0.000000 0.000000 0.853464 Cu\n0.668294 0.668294 0.378460 Cu\n-0.000000 0.331706 0.378460 Cu\n0.666667 0.333333 0.854544 Si\n0.333333 0.666667 0.854544 Si\n0.355046 -0.000000 0.007406 S\n-0.000000 0.355046 0.007406 S\n0.333333 0.666667 0.519533 S\n0.644954 0.644954 0.007406 S\n0.000000 0.000000 0.490780 S\n0.666667 0.333333 0.519533 S\n",
"nsites": 12,
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"elements": [
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"density": 3.8406028604042546,
"density_atomic": 0.05520568328661048,
"volume": 217.36892445837123,
"volume_molar": 10.908552166150987,
"formula_full": "Cu4 Si2 S6",
"formula_reduced": "Cu2SiS3",
"formula_anonymous": "AB2C3",
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"spacegroup": 157
},
{
"id": "jvasp-10499",
"created_at": "2022-09-04T14:37:03.873891Z",
"updated_at": "2022-09-04T14:37:03.873916Z",
"structure_string": "Si2 Cu4 S6\n1.0\n6.104357 0.000000 -0.000000\n-0.000000 5.542871 -3.132445\n0.000000 -0.007340 6.366755\nSi Cu S\n2 4 6\ndirect\n0.989615 0.331007 0.331007 Si\n0.489615 0.668993 0.668993 Si\n0.019877 0.675759 0.998519 Cu\n0.519878 0.324241 0.001481 Cu\n0.519878 0.001482 0.324241 Cu\n0.019877 0.998518 0.675759 Cu\n0.394403 0.660996 0.984099 S\n0.894403 0.339003 0.015901 S\n0.860826 0.654507 0.654507 S\n0.360826 0.345493 0.345493 S\n0.394403 0.984098 0.660996 S\n0.894403 0.015901 0.339004 S\n",
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"density_atomic": 0.055740576388622606,
"volume": 215.28302679068383,
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"formula_full": "Si2 Cu4 S6",
"formula_reduced": "Cu2SiS3",
"formula_anonymous": "AB2C3",
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"spacegroup": 36
},
{
"id": "jvasp-91635",
"created_at": "2022-09-04T14:36:22.507736Z",
"updated_at": "2022-09-04T14:36:22.507753Z",
"structure_string": "Cu2 Si1 Ni1 S4\n1.0\n-4.771866 0.000000 0.138940\n0.174342 0.000000 -4.772338\n0.000000 -6.214343 0.000000\nCu Si Ni S\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Si\n0.500001 0.500000 0.000000 Ni\n0.253465 0.253457 0.756601 S\n0.253465 0.253457 0.243398 S\n0.746536 0.746543 0.243398 S\n0.746536 0.746543 0.756601 S\n",
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],
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"volume": 141.3684381614141,
"volume_molar": 10.641757920367393,
"formula_full": "Cu2 Si1 Ni1 S4",
"formula_reduced": "Cu2SiNiS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.5607314874999998,
"spacegroup": 65
}
]
}