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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=1578",
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"results": [
{
"id": "jvasp-3735",
"created_at": "2022-09-04T14:36:00.620146Z",
"updated_at": "2022-09-04T14:36:00.620174Z",
"structure_string": "Ca2 H2 Br2\n1.0\n3.840811 0.000000 0.000000\n0.000000 3.840811 0.000000\n0.000000 0.000000 7.911968\nCa H Br\n2 2 2\ndirect\n0.000000 0.500000 0.163853 Ca\n0.500000 0.000000 0.836147 Ca\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.669844 Br\n0.500000 0.000000 0.330156 Br\n",
"nsites": 6,
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"elements": [
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"H",
"Br"
],
"chemical_system": "Br-Ca-H",
"density": 3.442690323510123,
"density_atomic": 0.05140683364691122,
"volume": 116.71600007911614,
"volume_molar": 11.714669690343475,
"formula_full": "Ca2 H2 Br2",
"formula_reduced": "CaHBr",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-117757",
"created_at": "2022-09-04T14:38:49.996569Z",
"updated_at": "2022-09-04T14:38:49.996595Z",
"structure_string": "Ca1 H1 Br2\n1.0\n4.241456 -0.000000 0.000000\n0.000000 4.241456 -0.000000\n-0.000000 -0.000000 5.577802\nCa H Br\n1 1 2\ndirect\n0.500000 0.500000 0.502388 Ca\n0.000000 0.000000 0.002605 H\n0.000000 0.000000 0.502585 Br\n0.500000 0.500000 0.002421 Br\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.324473749135157,
"density_atomic": 0.03986272333975925,
"volume": 100.34437351174105,
"volume_molar": 15.107198544043003,
"formula_full": "Ca1 H1 Br2",
"formula_reduced": "CaHBr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.2605196575,
"spacegroup": 123
},
{
"id": "jvasp-55712",
"created_at": "2022-09-04T14:38:03.428647Z",
"updated_at": "2022-09-04T14:38:03.428665Z",
"structure_string": "Ca1 H12 Br2 O6\n1.0\n4.049593 -7.014101 0.000000\n4.049593 7.014101 -0.000000\n-0.000000 0.000000 3.942197\nCa H Br O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.111000 0.774930 0.528899 H\n0.225069 0.336071 0.528899 H\n0.774930 0.111000 0.471102 H\n0.888999 0.663928 0.471102 H\n0.336071 0.225069 0.471102 H\n0.663928 0.888999 0.528899 H\n0.575254 0.672868 0.101131 H\n0.097613 0.424745 0.101131 H\n0.424745 0.097613 0.898870 H\n0.902386 0.327131 0.898870 H\n0.672868 0.575254 0.898870 H\n0.327131 0.902386 0.101131 H\n0.666667 0.333333 0.562871 Br\n0.333333 0.666667 0.437130 Br\n0.206456 0.206456 0.500000 O\n-0.000000 0.302999 0.000000 O\n0.697000 0.697000 0.000000 O\n0.302999 -0.000000 0.000000 O\n-0.000000 0.793543 0.500000 O\n0.793543 -0.000000 0.500000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"H",
"Br",
"O"
],
"chemical_system": "Br-Ca-H-O",
"density": 2.283582096585659,
"density_atomic": 0.09377079188840912,
"volume": 223.9503322632789,
"volume_molar": 6.422192495896357,
"formula_full": "Ca1 H12 Br2 O6",
"formula_reduced": "CaH12(BrO3)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 2.642868553809524,
"spacegroup": 150
},
{
"id": "jvasp-12926",
"created_at": "2022-09-04T14:37:07.044972Z",
"updated_at": "2022-09-04T14:37:07.044996Z",
"structure_string": "Ca2 In2 Br6\n1.0\n4.245547 -0.000000 0.000000\n-2.122773 6.986158 -0.000000\n-0.000000 0.000000 10.868456\nCa In Br\n2 2 6\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.758867 0.517731 0.750000 In\n0.241135 0.482269 0.250000 In\n0.863668 0.727333 0.451586 Br\n0.136334 0.272668 0.548414 Br\n0.136334 0.272668 0.951586 Br\n0.863668 0.727333 0.048414 Br\n0.433832 0.867662 0.750000 Br\n0.566169 0.132338 0.250000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"In",
"Br"
],
"chemical_system": "Br-Ca-In",
"density": 4.065416735680573,
"density_atomic": 0.03102130701707613,
"volume": 322.3590803087489,
"volume_molar": 19.412917568834303,
"formula_full": "Ca2 In2 Br6",
"formula_reduced": "CaInBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-36991",
"created_at": "2022-09-04T14:38:05.135069Z",
"updated_at": "2022-09-04T14:38:05.135094Z",
"structure_string": "K1 Ca1 Br3\n1.0\n5.663488 -0.023008 -0.014217\n-0.005135 5.639005 -0.004383\n-0.012470 0.006875 5.639065\nK Ca Br\n1 1 3\ndirect\n0.929543 0.012628 0.010208 K\n0.520170 0.500574 0.498650 Ca\n0.542891 0.502735 -0.001698 Br\n0.024317 0.493837 0.491973 Br\n0.543080 0.000223 0.500870 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Ca",
"Br"
],
"chemical_system": "Br-Ca-K",
"density": 2.940341174935166,
"density_atomic": 0.027763872873358113,
"volume": 180.09014890706914,
"volume_molar": 21.690564524154613,
"formula_full": "K1 Ca1 Br3",
"formula_reduced": "KCaBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0167700000000001,
"spacegroup": 8
},
{
"id": "jvasp-36961",
"created_at": "2022-09-04T14:38:02.575399Z",
"updated_at": "2022-09-04T14:38:02.575422Z",
"structure_string": "K2 Ca2 Br6\n1.0\n0.000000 4.237788 0.002229\n10.722316 0.000000 0.000000\n0.000000 -2.114511 -6.971722\nK Ca Br\n2 2 6\ndirect\n0.747914 0.750000 0.495575 K\n0.252087 0.250000 0.504424 K\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.636360 0.443633 0.272787 Br\n0.363641 0.943633 0.727212 Br\n0.636360 0.056367 0.272787 Br\n0.363641 0.556367 0.727212 Br\n0.071128 0.750000 0.141995 Br\n0.928873 0.250000 0.858005 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Ca",
"Br"
],
"chemical_system": "Br-Ca-K",
"density": 3.343636645958975,
"density_atomic": 0.03157194939296574,
"volume": 316.73685636364314,
"volume_molar": 19.074339329017608,
"formula_full": "K2 Ca2 Br6",
"formula_reduced": "KCaBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-1969",
"created_at": "2022-09-04T14:36:15.714259Z",
"updated_at": "2022-09-04T14:36:15.714271Z",
"structure_string": "Ca2 Br1 N1\n1.0\n3.580072 0.004804 6.216885\n1.665777 3.168931 6.216885\n0.007941 0.004804 7.174017\nCa Br N\n2 1 1\ndirect\n0.225956 0.225955 0.225957 Ca\n0.774045 0.774042 0.774047 Ca\n0.000000 0.000000 0.000000 Br\n0.500001 0.499998 0.500002 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Br",
"N"
],
"chemical_system": "Br-Ca-N",
"density": 3.5632409617768133,
"density_atomic": 0.04931061171616006,
"volume": 81.1184420713467,
"volume_molar": 12.212666909638896,
"formula_full": "Ca2 Br1 N1",
"formula_reduced": "Ca2BrN",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6397870487499999,
"spacegroup": 166
},
{
"id": "jvasp-102680",
"created_at": "2022-09-04T14:36:53.053473Z",
"updated_at": "2022-09-04T14:36:53.053490Z",
"structure_string": "Sr1 Ca3 Br2 N2\n1.0\n3.753548 0.000000 0.000000\n-0.000000 6.214011 1.921543\n-0.000000 0.011609 7.333546\nSr Ca Br N\n1 3 2 2\ndirect\n0.500000 0.270969 0.688360 Sr\n0.000000 0.775716 0.666245 Ca\n0.500000 0.725781 0.321076 Ca\n0.000000 0.226593 0.321273 Ca\n0.000000 0.990341 0.012396 Br\n0.500000 0.506135 0.003921 Br\n0.000000 0.508249 0.492159 N\n0.500000 0.996217 0.494570 N\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Br",
"N"
],
"chemical_system": "Br-Ca-N-Sr",
"density": 3.8430211769248643,
"density_atomic": 0.04679232417097489,
"volume": 170.96821202487675,
"volume_molar": 12.869932978741653,
"formula_full": "Sr1 Ca3 Br2 N2",
"formula_reduced": "SrCa3(BrN)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.003379035,
"spacegroup": 6
},
{
"id": "jvasp-117759",
"created_at": "2022-09-04T14:38:49.631330Z",
"updated_at": "2022-09-04T14:38:49.631345Z",
"structure_string": "Ca1 Br1 O1\n1.0\n4.740988 0.000000 0.000000\n-2.370494 4.105816 -0.000000\n0.000000 -0.000000 4.635342\nCa Br O\n1 1 1\ndirect\n0.333334 0.666668 0.000000 Ca\n0.000000 0.000000 0.000000 Br\n0.666668 0.333334 0.000000 O\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Ca-O",
"density": 2.502525343961484,
"density_atomic": 0.033248429304327365,
"volume": 90.22982627361415,
"volume_molar": 18.112557152335025,
"formula_full": "Ca1 Br1 O1",
"formula_reduced": "CaBrO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.2155560083333335,
"spacegroup": 187
},
{
"id": "jvasp-109651",
"created_at": "2022-09-04T14:37:55.041373Z",
"updated_at": "2022-09-04T14:37:55.041413Z",
"structure_string": "Rb1 Ca1 Br3\n1.0\n5.646757 -0.000000 0.000000\n0.000000 5.646757 0.000000\n-0.000000 -0.000000 5.646757\nRb Ca Br\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 -0.000000 Br\n-0.000000 0.500000 -0.000000 Br\n0.000000 0.000000 0.500000 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Ca",
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],
"chemical_system": "Br-Ca-Rb",
"density": 3.368614391447664,
"density_atomic": 0.02776979716582381,
"volume": 180.05172922737378,
"volume_molar": 21.685937149773018,
"formula_full": "Rb1 Ca1 Br3",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.00367,
"spacegroup": 221
},
{
"id": "jvasp-36894",
"created_at": "2022-09-04T14:38:03.641630Z",
"updated_at": "2022-09-04T14:38:03.641655Z",
"structure_string": "Rb1 Ca1 Br3\n1.0\n5.639415 0.000587 0.004952\n-0.000393 5.639445 0.000703\n-0.006340 -0.001862 5.639420\nRb Ca Br\n1 1 3\ndirect\n0.988383 0.999926 0.998175 Rb\n0.487939 0.500008 0.498069 Ca\n0.487865 0.000012 0.497923 Br\n0.987926 0.499935 0.497800 Br\n0.487886 0.500123 0.998027 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Ca",
"Br"
],
"chemical_system": "Br-Ca-Rb",
"density": 3.3817639163669204,
"density_atomic": 0.027878197711983608,
"volume": 179.35162278624347,
"volume_molar": 21.601614359063635,
"formula_full": "Rb1 Ca1 Br3",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.00874,
"spacegroup": 221
},
{
"id": "jvasp-36948",
"created_at": "2022-09-04T14:38:19.785029Z",
"updated_at": "2022-09-04T14:38:19.785051Z",
"structure_string": "Rb4 Ca4 Br12\n1.0\n4.355302 -0.000000 0.000000\n0.000000 9.504092 0.000000\n0.000000 0.000000 15.952080\nRb Ca Br\n4 4 12\ndirect\n0.750000 0.077579 0.323767 Rb\n0.250000 0.922420 0.676233 Rb\n0.750000 0.577579 0.176233 Rb\n0.250000 0.422420 0.823767 Rb\n0.250000 0.169089 0.057635 Ca\n0.750000 0.830910 0.942365 Ca\n0.250000 0.669090 0.442365 Ca\n0.750000 0.330910 0.557635 Ca\n0.750000 0.701458 0.784843 Br\n0.250000 0.298541 0.215157 Br\n0.750000 0.476567 0.395177 Br\n0.250000 0.523433 0.604823 Br\n0.750000 0.976567 0.104823 Br\n0.250000 0.663672 0.008420 Br\n0.250000 0.163671 0.491580 Br\n0.750000 0.836328 0.508420 Br\n0.250000 0.798541 0.284843 Br\n0.750000 0.336329 0.991580 Br\n0.250000 0.023433 0.895177 Br\n0.750000 0.201458 0.715157 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Ca",
"Br"
],
"chemical_system": "Br-Ca-Rb",
"density": 3.674196358846967,
"density_atomic": 0.0302889187588908,
"volume": 660.3074926248181,
"volume_molar": 19.88232332734658,
"formula_full": "Rb4 Ca4 Br12",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
}
]
}