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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_anonymous&page=3507",
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"results": [
{
"id": "jvasp-109714",
"created_at": "2022-09-04T14:38:49.799951Z",
"updated_at": "2022-09-04T14:38:49.799981Z",
"structure_string": "Mn1 In2 Se2 S2\n1.0\n3.841243 -0.105999 12.020174\n1.785767 3.402561 12.020174\n-0.180934 -0.105999 12.617725\nMn In Se S\n1 2 2 2\ndirect\n0.779549 0.779548 0.779547 Mn\n0.003833 0.003833 0.003833 In\n0.223489 0.223489 0.223488 In\n0.293801 0.293800 0.293800 Se\n0.708652 0.708651 0.708651 Se\n0.863563 0.863562 0.863561 S\n0.123117 0.123117 0.123117 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Mn",
"In",
"Se",
"S"
],
"chemical_system": "In-Mn-S-Se",
"density": 4.738144260686888,
"density_atomic": 0.03942497475071927,
"volume": 177.55242823262154,
"volume_molar": 15.274938787094927,
"formula_full": "Mn1 In2 Se2 S2",
"formula_reduced": "MnIn2(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.5314119878160917,
"spacegroup": 160
},
{
"id": "jvasp-56602",
"created_at": "2022-09-04T14:38:35.254279Z",
"updated_at": "2022-09-04T14:38:35.254297Z",
"structure_string": "Ba1 Li2 Mg2 Si2\n1.0\n4.435566 0.013289 7.977883\n2.078939 3.918220 7.977883\n0.022020 0.013289 9.128001\nBa Li Mg Si\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.429569 0.429570 0.429568 Li\n0.570431 0.570431 0.570430 Li\n0.135777 0.135777 0.135777 Mg\n0.864224 0.864224 0.864221 Mg\n0.242028 0.242028 0.242028 Si\n0.757972 0.757972 0.757970 Si\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Mg",
"Si"
],
"chemical_system": "Ba-Li-Mg-Si",
"density": 2.69974727707333,
"density_atomic": 0.044457911196556794,
"volume": 157.45229165292275,
"volume_molar": 13.545712333121056,
"formula_full": "Ba1 Li2 Mg2 Si2",
"formula_reduced": "BaLi2(MgSi)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.8781101814285712,
"spacegroup": 166
},
{
"id": "jvasp-10291",
"created_at": "2022-09-04T14:38:32.558569Z",
"updated_at": "2022-09-04T14:38:32.558601Z",
"structure_string": "Se2 S4 N4 O4\n1.0\n4.269067 0.000000 -1.178541\n-0.247433 6.930048 -0.896286\n0.012051 -0.101061 8.364910\nSe S N O\n2 4 4 4\ndirect\n0.871209 0.250000 0.000000 Se\n0.128793 0.750000 -0.000000 Se\n0.492369 0.375600 0.682259 S\n0.810110 0.124400 0.317742 S\n0.507632 0.624401 0.317741 S\n0.189891 0.875600 0.682258 S\n0.508267 0.303799 0.849556 N\n0.658710 0.196201 0.150444 N\n0.491735 0.696201 0.150443 N\n0.341291 0.803800 0.849556 N\n0.792531 0.406543 0.642339 O\n0.150192 0.093457 0.357662 O\n0.849809 0.906543 0.642338 O\n0.207470 0.593457 0.357661 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Se",
"S",
"N",
"O"
],
"chemical_system": "N-O-S-Se",
"density": 2.729110934966965,
"density_atomic": 0.05664420741869917,
"volume": 247.1567815666598,
"volume_molar": 10.631520917021419,
"formula_full": "Se2 S4 N4 O4",
"formula_reduced": "SeS2(NO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.293325266666667,
"spacegroup": 15
},
{
"id": "jvasp-86297",
"created_at": "2022-09-04T14:35:59.077028Z",
"updated_at": "2022-09-04T14:35:59.077059Z",
"structure_string": "Hg2 C4 Se4 N4\n1.0\n4.249415 0.000036 -0.000045\n0.000036 6.165178 -0.229561\n-0.000142 -0.002242 11.542277\nHg C Se N\n2 4 4 4\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.214667 0.449073 0.628488 C\n0.785333 0.550928 0.371512 C\n0.644723 0.837252 0.842996 C\n0.855291 0.837260 0.342992 C\n0.355277 0.162749 0.157004 Se\n0.144710 0.162741 0.657008 Se\n0.285329 0.449090 0.128488 Se\n0.714671 0.550912 0.871512 Se\n0.749942 0.364706 0.883148 N\n0.250058 0.635295 0.116852 N\n0.750060 0.364724 0.383150 N\n0.249940 0.635278 0.616850 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hg",
"C",
"Se",
"N"
],
"chemical_system": "C-Hg-N-Se",
"density": 4.508961538784856,
"density_atomic": 0.04629828645780099,
"volume": 302.38700114226543,
"volume_molar": 13.007264891950024,
"formula_full": "Hg2 C4 Se4 N4",
"formula_reduced": "HgC2(SeN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.8878439761904753,
"spacegroup": 1
},
{
"id": "jvasp-86900",
"created_at": "2022-09-04T14:35:53.960443Z",
"updated_at": "2022-09-04T14:35:53.960475Z",
"structure_string": "Hg2 C4 Se4 N4\n1.0\n4.249572 -0.000047 0.000034\n-0.000094 6.165831 -0.230376\n0.000083 0.001405 11.541648\nHg C Se N\n2 4 4 4\ndirect\n0.499999 -0.000001 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.214779 0.449010 0.628474 C\n0.785221 0.550988 0.371526 C\n0.644708 0.837264 0.843009 C\n0.855287 0.837292 0.343005 C\n0.355292 0.162735 0.156991 Se\n0.144713 0.162707 0.656995 Se\n0.285218 0.449029 0.128473 Se\n0.714782 0.550970 0.871527 Se\n0.750152 0.364796 0.883174 N\n0.249848 0.635202 0.116825 N\n0.749848 0.364814 0.383180 N\n0.250152 0.635185 0.616819 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hg",
"C",
"Se",
"N"
],
"chemical_system": "C-Hg-N-Se",
"density": 4.50851002681331,
"density_atomic": 0.046293650305902614,
"volume": 302.41728417374225,
"volume_molar": 13.008567525365685,
"formula_full": "Hg2 C4 Se4 N4",
"formula_reduced": "HgC2(SeN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.8878196904761895,
"spacegroup": 1
},
{
"id": "jvasp-94842",
"created_at": "2022-09-04T14:36:03.152565Z",
"updated_at": "2022-09-04T14:36:03.152590Z",
"structure_string": "Cd1 Pb2 Cl2 O2\n1.0\n0.000000 -3.875730 0.000000\n5.215121 -1.937865 -3.318093\n5.221716 -1.937865 4.295976\nCd Pb Cl O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.186548 0.383257 0.243644 Pb\n0.813449 0.616743 0.756357 Pb\n0.436142 0.823141 0.304571 Cl\n0.563855 0.176858 0.695430 Cl\n0.193256 0.683471 0.930013 O\n0.806741 0.316528 0.069988 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Cd",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O-Pb",
"density": 6.790780711153135,
"density_atomic": 0.04545943762073729,
"volume": 153.9834271246418,
"volume_molar": 13.247283897882784,
"formula_full": "Cd1 Pb2 Cl2 O2",
"formula_reduced": "CdPb2(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.4053837892857141,
"spacegroup": 12
},
{
"id": "jvasp-16024",
"created_at": "2022-09-04T14:35:53.534659Z",
"updated_at": "2022-09-04T14:35:53.534678Z",
"structure_string": "Ni1 C2 S2 N2\n1.0\n3.645291 0.000000 0.000000\n-1.822645 5.028556 -1.317319\n0.000000 0.191164 5.967394\nNi C S N\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.241690 0.483380 0.785040 C\n0.758309 0.516621 0.214959 C\n0.610446 0.220894 0.269095 S\n0.389552 0.779106 0.730904 S\n0.138208 0.276417 0.833878 N\n0.861790 0.723583 0.166121 N\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ni",
"C",
"S",
"N"
],
"chemical_system": "C-N-Ni-S",
"density": 2.6323611456662563,
"density_atomic": 0.06346121914262375,
"volume": 110.30358531669695,
"volume_molar": 9.489481672997401,
"formula_full": "Ni1 C2 S2 N2",
"formula_reduced": "NiC2(SN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.459761271428572,
"spacegroup": 12
},
{
"id": "jvasp-97465",
"created_at": "2022-09-04T14:35:51.571330Z",
"updated_at": "2022-09-04T14:35:51.571352Z",
"structure_string": "Hg8 C4 N8 Cl8\n1.0\n7.820753 -0.026848 0.000000\n-2.299422 7.976796 0.000000\n0.000000 0.000000 9.036940\nHg C N Cl\n8 4 8 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.769011 0.891842 0.180223 Hg\n0.230989 0.108158 0.819777 Hg\n0.000000 0.500000 0.000000 Hg\n0.269011 0.891842 0.319777 Hg\n0.730989 0.108158 0.680223 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.931383 0.137462 0.408862 C\n0.068617 0.862538 0.591138 C\n0.431383 0.137462 0.091138 C\n0.568617 0.862538 0.908862 C\n0.401960 0.233414 0.993443 N\n0.098040 0.766586 0.493443 N\n0.465063 0.038526 0.176844 N\n0.534937 0.961475 0.823156 N\n0.965063 0.038526 0.323156 N\n0.034937 0.961475 0.676844 N\n0.901959 0.233414 0.506557 N\n0.598040 0.766586 0.006557 N\n0.920217 0.196744 0.981141 Cl\n0.748152 0.511763 0.247826 Cl\n0.079783 0.803256 0.018859 Cl\n0.579783 0.803256 0.481141 Cl\n0.248152 0.511763 0.252174 Cl\n0.420217 0.196744 0.518859 Cl\n0.251848 0.488238 0.752174 Cl\n0.751848 0.488238 0.747826 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Hg",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Hg-N",
"density": 6.039541367937392,
"density_atomic": 0.04971524244355202,
"volume": 563.2075521263308,
"volume_molar": 12.113268414285006,
"formula_full": "Hg8 C4 N8 Cl8",
"formula_reduced": "Hg2C(NCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.1549691192857137,
"spacegroup": 14
},
{
"id": "jvasp-86938",
"created_at": "2022-09-04T14:35:47.743608Z",
"updated_at": "2022-09-04T14:35:47.743634Z",
"structure_string": "Er2 C1 N2 O2\n1.0\n3.666713 -0.000000 0.000000\n-1.833356 3.175466 0.000000\n0.000000 0.000000 8.162534\nEr C N O\n2 1 2 2\ndirect\n0.666666 0.333333 0.823435 Er\n0.333332 0.666668 0.176565 Er\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.651098 N\n0.000000 0.000000 0.348901 N\n0.333332 0.666668 0.897662 O\n0.666666 0.333333 0.102338 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Er",
"C",
"N",
"O"
],
"chemical_system": "C-Er-N-O",
"density": 7.103034974250226,
"density_atomic": 0.07365269648648905,
"volume": 95.0406479861072,
"volume_molar": 8.176402287056401,
"formula_full": "Er2 C1 N2 O2",
"formula_reduced": "Er2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.5526605,
"spacegroup": 164
},
{
"id": "jvasp-60684",
"created_at": "2022-09-04T14:37:05.456345Z",
"updated_at": "2022-09-04T14:37:05.456370Z",
"structure_string": "Ca2 Cu1 Br2 O2\n1.0\n3.783892 -0.000000 -0.828697\n-0.181490 3.779537 -0.828697\n0.001252 0.001314 9.058831\nCa Cu Br O\n2 1 2 2\ndirect\n0.409467 0.409467 0.818935 Ca\n0.590531 0.590532 0.181063 Ca\n0.000001 0.000001 0.000003 Cu\n0.827706 0.827707 0.655413 Br\n0.172293 0.172293 0.344585 Br\n0.499999 -0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Br",
"O"
],
"chemical_system": "Br-Ca-Cu-O",
"density": 4.300073736182527,
"density_atomic": 0.054028253591659844,
"volume": 129.5618409750073,
"volume_molar": 11.146280621088996,
"formula_full": "Ca2 Cu1 Br2 O2",
"formula_reduced": "Ca2Cu(BrO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.2473580714285715,
"spacegroup": 139
},
{
"id": "jvasp-8609",
"created_at": "2022-09-04T14:37:07.295257Z",
"updated_at": "2022-09-04T14:37:07.295278Z",
"structure_string": "Sr2 Co1 Cl2 O2\n1.0\n3.783093 0.000000 -0.981297\n-0.254539 3.774519 -0.981297\n0.198036 0.211841 8.546393\nSr Co Cl O\n2 1 2 2\ndirect\n0.608693 0.608693 0.217385 Sr\n0.391308 0.391307 0.782614 Sr\n0.000000 0.000000 0.000000 Co\n0.186360 0.186362 0.372721 Cl\n0.813639 0.813638 0.627278 Cl\n0.500000 0.000000 -0.000000 O\n0.999998 0.500000 -0.000001 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Co",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O-Sr",
"density": 4.528208889939917,
"density_atomic": 0.05662979553063882,
"volume": 123.60984062202273,
"volume_molar": 10.634226564956954,
"formula_full": "Sr2 Co1 Cl2 O2",
"formula_reduced": "Sr2Co(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.8442926650000001,
"spacegroup": 139
},
{
"id": "jvasp-12320",
"created_at": "2022-09-04T14:38:11.699157Z",
"updated_at": "2022-09-04T14:38:11.699175Z",
"structure_string": "Pb2 C4 S4 N4\n1.0\n5.900983 0.035330 0.170745\n2.217556 5.468574 0.170745\n-0.040796 -0.027657 8.137770\nPb C S N\n2 4 4 4\ndirect\n0.903147 0.096852 0.249999 Pb\n0.096853 0.903146 0.749999 Pb\n0.752885 0.487702 0.601822 C\n0.247115 0.512296 0.398176 C\n0.487703 0.752885 0.101822 C\n0.512296 0.247114 0.898176 C\n0.645908 0.767685 0.665705 S\n0.767686 0.645907 0.165705 S\n0.232314 0.354091 0.834293 S\n0.354092 0.232314 0.334293 S\n0.281780 0.834825 0.056186 N\n0.718220 0.165174 0.943813 N\n0.834825 0.281779 0.556186 N\n0.165175 0.718220 0.443813 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Pb",
"C",
"S",
"N"
],
"chemical_system": "C-N-Pb-S",
"density": 4.0985673664057565,
"density_atomic": 0.05343038179281514,
"volume": 262.0232072135895,
"volume_molar": 11.271004544477737,
"formula_full": "Pb2 C4 S4 N4",
"formula_reduced": "PbC2(SN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.310088188571429,
"spacegroup": 15
}
]
}