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{
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"results": [
{
"id": "jvasp-120437",
"created_at": "2022-09-04T14:38:52.096462Z",
"updated_at": "2022-09-04T14:38:52.096482Z",
"structure_string": "Pb2 Cl4 O14\n1.0\n5.903610 0.206619 3.916827\n1.185757 5.786992 3.916827\n0.092027 0.077803 8.587875\nPb Cl O\n2 4 14\ndirect\n0.377995 0.622005 0.250000 Pb\n0.622006 0.377994 0.750000 Pb\n0.805807 0.800133 0.179942 Cl\n0.800134 0.805806 0.679942 Cl\n0.194194 0.199866 0.820058 Cl\n0.199867 0.194193 0.320058 Cl\n0.422729 0.288155 0.151721 O\n0.288156 0.422728 0.651721 O\n0.577272 0.711844 0.848279 O\n0.711845 0.577271 0.348279 O\n0.275333 0.931792 0.404323 O\n0.931793 0.275332 0.904323 O\n0.121847 0.268233 0.485634 O\n0.068208 0.724667 0.095677 O\n0.726817 0.273183 0.250000 O\n0.268234 0.121846 0.985634 O\n0.878154 0.731766 0.514366 O\n0.731767 0.878153 0.014366 O\n0.724668 0.068207 0.595677 O\n0.273184 0.726816 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Cl-O-Pb",
"density": 4.500902414065172,
"density_atomic": 0.069482037493524,
"volume": 287.8441784592756,
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"formula_full": "Pb2 Cl4 O14",
"formula_reduced": "PbCl2O7",
"formula_anonymous": "AB2C7",
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"spacegroup": 15
},
{
"id": "jvasp-12923",
"created_at": "2022-09-04T14:37:06.905992Z",
"updated_at": "2022-09-04T14:37:06.906024Z",
"structure_string": "Pb2 Cl4 O12\n1.0\n6.697783 -0.065787 -1.947892\n-3.537598 5.687708 -1.947892\n0.017600 0.031311 7.345529\nPb Cl O\n2 4 12\ndirect\n-0.001459 -0.001459 -0.000000 Pb\n0.748541 0.248541 0.500000 Pb\n0.617785 0.223082 0.955066 Cl\n0.268015 0.662719 0.044935 Cl\n0.973081 0.867785 0.455066 Cl\n0.412718 0.518015 0.544934 Cl\n0.613648 0.589366 0.747726 O\n0.841639 0.865922 0.252274 O\n0.368923 0.286825 0.392185 O\n0.202462 0.455282 0.583741 O\n0.726739 0.144641 0.107815 O\n0.615921 0.091639 0.752274 O\n0.339366 0.863648 0.247727 O\n0.368722 0.121542 0.916259 O\n0.205282 0.452463 0.083741 O\n0.871542 0.618722 0.416259 O\n0.036825 0.618924 0.892185 O\n0.894641 0.976740 0.607816 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pb",
"density": 4.454085204427301,
"density_atomic": 0.06452996628898311,
"volume": 278.94017361470486,
"volume_molar": 9.332316606258837,
"formula_full": "Pb2 Cl4 O12",
"formula_reduced": "Pb(ClO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.9297677727777784,
"spacegroup": 43
},
{
"id": "jvasp-42095",
"created_at": "2022-09-04T14:37:48.710073Z",
"updated_at": "2022-09-04T14:37:48.710087Z",
"structure_string": "Pb2 Cl4\n1.0\n6.739906 -0.000000 0.000000\n-0.000000 6.739906 0.000000\n0.000000 0.000000 4.438332\nPb Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.302466 0.302466 0.000000 Cl\n0.697535 0.697535 0.000000 Cl\n0.197534 0.802466 0.500000 Cl\n0.802466 0.197534 0.500000 Cl\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pb",
"Cl"
],
"chemical_system": "Cl-Pb",
"density": 4.581017882151085,
"density_atomic": 0.0297593736056661,
"volume": 201.6171469031733,
"volume_molar": 20.236113971341794,
"formula_full": "Pb2 Cl4",
"formula_reduced": "PbCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0238399999999999,
"spacegroup": 136
},
{
"id": "jvasp-3552",
"created_at": "2022-09-04T14:36:09.923477Z",
"updated_at": "2022-09-04T14:36:09.923493Z",
"structure_string": "Pb2 Cl2 F2\n1.0\n4.118761 0.000000 0.000000\n0.000000 4.118761 0.000000\n0.000000 0.000000 7.244963\nPb Cl F\n2 2 2\ndirect\n0.000000 0.500000 0.792717 Pb\n0.500000 0.000000 0.207283 Pb\n0.500000 0.000000 0.646971 Cl\n0.000000 0.500000 0.353029 Cl\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Pb",
"density": 7.070218015059144,
"density_atomic": 0.04881821490490057,
"volume": 122.90494463364116,
"volume_molar": 12.335847944729897,
"formula_full": "Pb2 Cl2 F2",
"formula_reduced": "PbClF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 129
},
{
"id": "jvasp-93549",
"created_at": "2022-09-04T14:36:18.693287Z",
"updated_at": "2022-09-04T14:36:18.693306Z",
"structure_string": "Pb2 Cl2 F2\n1.0\n4.120475 -0.000000 -0.000000\n0.000000 4.120475 0.000000\n-0.000000 -0.000000 7.250903\nPb Cl F\n2 2 2\ndirect\n0.749999 0.749999 0.792862 Pb\n0.250000 0.250000 0.207138 Pb\n0.749999 0.749999 0.353035 Cl\n0.250000 0.250000 0.646964 Cl\n0.250000 0.749999 0.000000 F\n0.749999 0.250000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"F"
],
"chemical_system": "Cl-F-Pb",
"density": 7.0585500568570865,
"density_atomic": 0.04873765036080926,
"volume": 123.10810955352699,
"volume_molar": 12.356239407147338,
"formula_full": "Pb2 Cl2 F2",
"formula_reduced": "PbClF",
"formula_anonymous": "ABC",
"energy_above_hull": 6.333333333330415e-05,
"spacegroup": 129
},
{
"id": "jvasp-29752",
"created_at": "2022-09-04T14:37:11.528603Z",
"updated_at": "2022-09-04T14:37:11.528627Z",
"structure_string": "Pb2 Cl2 F2\n1.0\n5.711778 -0.030564 -1.154930\n0.026365 4.506071 0.016400\n-1.434999 -0.013082 6.173922\nPb Cl F\n2 2 2\ndirect\n0.648542 0.750044 0.787104 Pb\n0.351461 0.249958 0.212896 Pb\n0.163591 0.750008 -0.190811 Cl\n0.836413 0.249994 0.190812 Cl\n0.551157 0.250000 0.626070 F\n0.448839 0.749998 0.373929 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Cl",
"F"
],
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"density": 5.737948533457058,
"density_atomic": 0.039619203258362684,
"volume": 151.44171276926275,
"volume_molar": 15.200055187199828,
"formula_full": "Pb2 Cl2 F2",
"formula_reduced": "PbClF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0345666666666665,
"spacegroup": 11
},
{
"id": "jvasp-106476",
"created_at": "2022-09-04T14:36:48.366998Z",
"updated_at": "2022-09-04T14:36:48.367018Z",
"structure_string": "Pb2 Cl2 F2\n1.0\n5.955931 -0.000000 0.000000\n0.000000 3.784110 0.911142\n0.000000 0.811168 5.767381\nPb Cl F\n2 2 2\ndirect\n0.833773 0.514412 0.806745 Pb\n0.333773 0.485589 0.193254 Pb\n0.333812 0.713131 0.599524 Cl\n0.833812 0.286870 0.400475 Cl\n0.083832 0.000072 0.000053 F\n0.583832 -0.000072 -0.000053 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Pb",
"density": 6.919463335847487,
"density_atomic": 0.04777728882426224,
"volume": 125.58268055078678,
"volume_molar": 12.604609654915873,
"formula_full": "Pb2 Cl2 F2",
"formula_reduced": "PbClF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0330533333333332,
"spacegroup": 11
},
{
"id": "jvasp-18475",
"created_at": "2022-09-04T14:36:58.123541Z",
"updated_at": "2022-09-04T14:36:58.123562Z",
"structure_string": "Pb2 Cl1 O2\n1.0\n3.835583 0.000000 -1.104739\n-0.318113 3.822422 -1.104469\n-0.098210 -0.106234 6.869843\nPb Cl O\n2 1 2\ndirect\n0.847568 0.847513 0.695135 Pb\n0.152432 0.152487 0.304864 Pb\n0.500000 0.500000 -0.000000 Cl\n0.749999 0.249995 0.499998 O\n0.250001 0.750006 0.500001 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pb",
"density": 8.015912912586556,
"density_atomic": 0.050091081839042546,
"volume": 99.81816755458543,
"volume_molar": 12.02238110837957,
"formula_full": "Pb2 Cl1 O2",
"formula_reduced": "Pb2ClO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.9241605414999996,
"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
},
{
"id": "jvasp-12450",
"created_at": "2022-09-04T14:37:20.144715Z",
"updated_at": "2022-09-04T14:37:20.144732Z",
"structure_string": "Pb2 C4 O8\n1.0\n-5.548317 0.036103 -0.006426\n2.291771 5.215189 -0.017979\n-0.188723 -2.459804 -6.371017\nPb C O\n2 4 8\ndirect\n0.268145 0.088287 0.257166 Pb\n0.731855 0.911714 0.742835 Pb\n0.123484 0.621812 0.494418 C\n0.876517 0.378189 0.505583 C\n0.354180 0.457024 0.955686 C\n0.645820 0.542977 0.044315 C\n0.878304 0.143299 0.433000 O\n0.121696 0.856702 0.567001 O\n0.308704 0.604590 0.873323 O\n0.691296 0.395411 0.126678 O\n0.181188 0.240540 0.974944 O\n0.818813 0.759461 0.025057 O\n0.683766 0.424979 0.585479 O\n0.316235 0.575022 0.414522 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pb",
"C",
"O"
],
"chemical_system": "C-O-Pb",
"density": 5.295375795927752,
"density_atomic": 0.07561386259636406,
"volume": 185.15123443347542,
"volume_molar": 7.964334254615343,
"formula_full": "Pb2 C4 O8",
"formula_reduced": "Pb(CO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.3961421171428574,
"spacegroup": 2
},
{
"id": "jvasp-34270",
"created_at": "2022-09-04T14:36:33.557237Z",
"updated_at": "2022-09-04T14:36:33.557253Z",
"structure_string": "Pb2 C2 Cl2 O4\n1.0\n4.172651 -0.009439 0.282658\n0.022388 4.172627 0.282582\n0.025049 0.024687 9.445239\nPb C Cl O\n2 2 2 4\ndirect\n0.780772 0.780786 0.777339 Pb\n0.219228 0.219215 0.222661 Pb\n0.631814 0.368185 0.500001 C\n0.368187 0.631814 0.499999 C\n0.729496 0.729490 0.114440 Cl\n0.270505 0.270511 0.885560 Cl\n0.328024 0.789749 0.609491 O\n0.210251 0.671980 0.390510 O\n0.789749 0.328021 0.609490 O\n0.671976 0.210252 0.390510 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "C-Cl-O-Pb",
"density": 5.791149975490871,
"density_atomic": 0.06082958239520111,
"volume": 164.39369803710682,
"volume_molar": 9.900019896363931,
"formula_full": "Pb2 C2 Cl2 O4",
"formula_reduced": "PbCClO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.1303123775,
"spacegroup": 12
},
{
"id": "jvasp-22721",
"created_at": "2022-09-04T14:35:42.934111Z",
"updated_at": "2022-09-04T14:35:42.934134Z",
"structure_string": "Pb2 Br4\n1.0\n7.097100 -0.000000 0.000000\n-0.000000 7.097100 0.000000\n0.000000 0.000000 4.575662\nPb Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.499999 Pb\n0.300673 0.300673 0.000000 Br\n0.699328 0.699328 0.000000 Br\n0.800671 0.199327 0.499999 Br\n0.199327 0.800671 0.499999 Br\n",
"nsites": 6,
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"elements": [
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"Br"
],
"chemical_system": "Br-Pb",
"density": 5.288577085749342,
"density_atomic": 0.026033674177265327,
"volume": 230.47073414015748,
"volume_molar": 23.132120034209432,
"formula_full": "Pb2 Br4",
"formula_reduced": "PbBr2",
"formula_anonymous": "AB2",
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"spacegroup": 136
}
]
}