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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=540",
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"results": [
{
"id": "jvasp-123692",
"created_at": "2022-09-04T14:38:52.871000Z",
"updated_at": "2022-09-04T14:38:52.871016Z",
"structure_string": "Pb1 Se2\n1.0\n2.397684 -3.996667 -0.897470\n2.262376 3.918547 -0.000001\n-1.161625 0.670664 5.756253\nPb Se\n1 2\ndirect\n0.000000 0.333365 0.166667 Pb\n0.811598 0.739117 0.444196 Se\n0.188403 -0.072481 0.889137 Se\n",
"nsites": 3,
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"elements": [
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"Se"
],
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"density": 6.021804947402711,
"density_atomic": 0.029796360403474727,
"volume": 100.68343782182714,
"volume_molar": 20.210994492125028,
"formula_full": "Pb1 Se2",
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"spacegroup": 12
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{
"id": "jvasp-111281",
"created_at": "2022-09-04T14:38:51.740821Z",
"updated_at": "2022-09-04T14:38:51.740846Z",
"structure_string": "Mg2 Pb4\n1.0\n7.133738 0.133482 1.720461\n6.210334 3.512803 1.720461\n0.196320 0.053645 7.097246\nMg Pb\n2 4\ndirect\n0.338194 0.338193 0.066917 Mg\n0.661809 0.661804 0.933084 Mg\n0.011027 0.011025 0.750172 Pb\n0.321868 0.321865 0.623266 Pb\n0.678135 0.678132 0.376734 Pb\n0.988976 0.988972 0.249829 Pb\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.03514056865470743,
"volume": 170.74282601844692,
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"formula_full": "Mg2 Pb4",
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"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-119663",
"created_at": "2022-09-04T14:38:51.886806Z",
"updated_at": "2022-09-04T14:38:51.886831Z",
"structure_string": "Ca1 Mn2 Cu3 Ru2 O12\n1.0\n5.190365 -0.038025 3.656188\n0.048927 5.190273 3.656188\n0.012428 0.012221 7.339726\nCa Mn Cu Ru O\n1 2 3 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000001 0.500000 0.500000 Mn\n0.500000 -0.000001 0.500001 Mn\n0.500000 0.499999 0.000001 Cu\n0.000000 -0.000000 0.500000 Cu\n0.500000 0.499999 0.500001 Cu\n0.000000 0.500000 0.000000 Ru\n0.500000 -0.000000 0.000001 Ru\n0.871061 0.519361 0.310590 O\n0.519362 0.871060 0.310590 O\n0.175989 0.175988 0.519592 O\n0.822439 0.822437 0.870949 O\n0.177561 0.177561 0.129053 O\n0.702966 0.310820 0.817138 O\n0.310821 0.702965 0.817138 O\n0.297034 0.689179 0.182864 O\n0.128939 0.480637 0.689412 O\n0.689179 0.297033 0.182864 O\n0.824011 0.824010 0.480410 O\n0.480638 0.128938 0.689412 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ca-Cu-Mn-O-Ru",
"density": 6.184483617286725,
"density_atomic": 0.10138170461078377,
"volume": 197.2742525565371,
"volume_molar": 5.940066586096282,
"formula_full": "Ca1 Mn2 Cu3 Ru2 O12",
"formula_reduced": "CaMn2Cu3(RuO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy_above_hull": 2.750664462637931,
"spacegroup": 12
},
{
"id": "jvasp-123558",
"created_at": "2022-09-04T14:38:51.891173Z",
"updated_at": "2022-09-04T14:38:51.891202Z",
"structure_string": "P3 Br1\n1.0\n3.162510 -0.000000 -1.012675\n-0.054678 4.469621 -0.170757\n0.136144 -0.405804 5.869645\nP Br\n3 1\ndirect\n0.654113 0.236137 0.308225 P\n0.095894 0.513974 0.191788 P\n0.874991 0.374946 0.749984 P\n0.374999 0.874945 0.750001 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"P",
"Br"
],
"chemical_system": "Br-P",
"density": 3.4433840836103267,
"density_atomic": 0.04799423540236144,
"volume": 83.34334251740553,
"volume_molar": 12.547633501217723,
"formula_full": "P3 Br1",
"formula_reduced": "P3Br",
"formula_anonymous": "AB3",
"energy_above_hull": 2.26866265125,
"spacegroup": 12
},
{
"id": "jvasp-117234",
"created_at": "2022-09-04T14:38:51.895379Z",
"updated_at": "2022-09-04T14:38:51.895401Z",
"structure_string": "Mg8 Fe3 N8\n1.0\n8.143857 0.029550 2.230913\n1.134504 4.175904 0.000000\n-0.005692 0.001546 6.586352\nMg Fe N\n8 3 8\ndirect\n0.061750 0.969125 0.756477 Mg\n0.938250 0.030875 0.243523 Mg\n0.674792 0.662603 0.463934 Mg\n0.325208 0.337397 0.536065 Mg\n0.822673 0.588664 0.965652 Mg\n0.177327 0.411336 0.034347 Mg\n0.622003 0.189000 0.792102 Mg\n0.377997 0.811000 0.207897 Mg\n0.616290 0.191855 0.207719 Fe\n0.383710 0.808145 0.792281 Fe\n-0.000000 0.500000 0.500000 Fe\n0.201776 0.899111 0.014542 N\n0.798225 0.100889 0.985457 N\n0.347645 0.826177 0.544479 N\n0.652355 0.173823 0.455520 N\n0.591438 0.704280 0.813938 N\n0.408562 0.295719 0.186061 N\n0.067503 0.466248 0.744830 N\n0.932498 0.533751 0.255170 N\n",
"nsites": 19,
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"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-Mg-N",
"density": 3.5167856291006943,
"density_atomic": 0.08488791260309177,
"volume": 223.82456367890458,
"volume_molar": 7.094226463262878,
"formula_full": "Mg8 Fe3 N8",
"formula_reduced": "Mg8Fe3N8",
"formula_anonymous": "A3B8C8",
"energy_above_hull": 2.9351492052631576,
"spacegroup": 12
},
{
"id": "jvasp-117485",
"created_at": "2022-09-04T14:38:51.906766Z",
"updated_at": "2022-09-04T14:38:51.906791Z",
"structure_string": "B2 H1\n1.0\n3.215280 -0.643735 -0.430055\n-0.556911 -3.648300 -0.973284\n0.894558 0.665919 -1.355736\nB H\n2 1\ndirect\n0.656509 0.328233 0.539430 B\n0.080414 0.556091 0.729651 B\n0.868405 0.942187 0.134604 H\n",
"nsites": 3,
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"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 2.1123549563200776,
"density_atomic": 0.16863808149432868,
"volume": 17.789576194276677,
"volume_molar": 3.5710443967559753,
"formula_full": "B2 H1",
"formula_reduced": "B2H",
"formula_anonymous": "AB2",
"energy_above_hull": 3.5604183888888894,
"spacegroup": 12
},
{
"id": "jvasp-111937",
"created_at": "2022-09-04T14:38:52.223710Z",
"updated_at": "2022-09-04T14:38:52.223737Z",
"structure_string": "Li3 V4 Fe1 O8\n1.0\n5.040969 0.022145 2.941358\n1.700584 4.745512 2.941358\n0.026464 0.018715 5.888509\nLi V Fe O\n3 4 1 8\ndirect\n-0.000000 0.500000 0.000000 Li\n0.500000 -0.000001 0.000000 Li\n-0.000001 0.000000 0.500000 Li\n0.499999 0.500000 0.500001 V\n0.000000 0.000000 0.000000 V\n0.500000 -0.000000 0.500000 V\n-0.000001 0.500000 0.500000 V\n0.500000 0.499999 0.000001 Fe\n0.745384 0.745385 0.742850 O\n0.254212 0.746404 0.243255 O\n0.746404 0.254211 0.243255 O\n0.254615 0.254615 0.257151 O\n0.247870 0.247872 0.751764 O\n0.745787 0.253595 0.756746 O\n0.253594 0.745788 0.756746 O\n0.752128 0.752128 0.248237 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.841212535176237,
"density_atomic": 0.11421108322708724,
"volume": 140.09148278706903,
"volume_molar": 5.272816428880293,
"formula_full": "Li3 V4 Fe1 O8",
"formula_reduced": "Li3V4FeO8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 3.15800689375,
"spacegroup": 12
},
{
"id": "jvasp-117620",
"created_at": "2022-09-04T14:38:52.154606Z",
"updated_at": "2022-09-04T14:38:52.154629Z",
"structure_string": "Ba1 Se2\n1.0\n5.105974 -0.616452 -0.820855\n0.763709 -4.391448 -0.533618\n1.488982 -3.942298 -4.941100\nBa Se\n1 2\ndirect\n0.196017 0.004107 0.063358 Ba\n0.899850 0.004138 0.622769 Se\n0.492191 0.004076 0.503947 Se\n",
"nsites": 3,
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"elements": [
"Ba",
"Se"
],
"chemical_system": "Ba-Se",
"density": 5.143475805542901,
"density_atomic": 0.0314733785345876,
"volume": 95.31865149790502,
"volume_molar": 19.13407787912563,
"formula_full": "Ba1 Se2",
"formula_reduced": "BaSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.744631122222222,
"spacegroup": 12
},
{
"id": "jvasp-119690",
"created_at": "2022-09-04T14:38:52.216749Z",
"updated_at": "2022-09-04T14:38:52.216778Z",
"structure_string": "Li8 Cr4 O8\n1.0\n3.481875 0.123466 -0.697767\n1.414856 9.776639 1.572172\n-0.003302 0.015627 5.787218\nLi Cr O\n8 4 8\ndirect\n0.807113 0.740342 0.894422 Li\n0.307127 0.990336 0.644448 Li\n0.807137 0.240341 0.394422 Li\n0.307145 0.490338 0.144446 Li\n0.192856 0.759663 0.605552 Li\n0.692868 0.009660 0.355576 Li\n0.192877 0.259665 0.105554 Li\n0.692890 0.509660 0.855580 Li\n0.500021 0.250002 0.749995 Cr\n-0.000024 0.000001 0.000002 Cr\n0.500008 0.750000 0.249990 Cr\n0.000000 0.499998 0.500012 Cr\n0.732507 0.666012 0.597517 O\n0.232521 0.916009 0.347527 O\n0.732524 0.166013 0.097522 O\n0.232540 0.416014 0.847527 O\n0.267462 0.833988 0.902476 O\n0.767483 0.083987 0.652480 O\n0.267483 0.333992 0.402472 O\n0.767492 0.583991 0.152481 O\n",
"nsites": 20,
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"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.3191451400431196,
"density_atomic": 0.10210968697985492,
"volume": 195.86780247348884,
"volume_molar": 5.89771738423613,
"formula_full": "Li8 Cr4 O8",
"formula_reduced": "Li2CrO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.97405688,
"spacegroup": 12
},
{
"id": "jvasp-119266",
"created_at": "2022-09-04T14:38:52.249777Z",
"updated_at": "2022-09-04T14:38:52.249797Z",
"structure_string": "Li2 V6 O8\n1.0\n3.694538 0.038488 -1.887553\n2.168875 7.156637 -0.330411\n-0.111133 -0.131108 5.339443\nLi V O\n2 6 8\ndirect\n-0.000023 0.000029 -0.000018 Li\n0.500024 0.499973 0.500021 Li\n0.749979 0.749981 0.249975 V\n0.689999 0.103344 0.396666 V\n0.810022 0.396672 0.103349 V\n0.250004 0.249997 0.750008 V\n0.190002 0.603348 0.896670 V\n0.310008 0.896662 0.603332 V\n0.499994 -0.000003 0.000002 O\n0.000008 0.499998 0.500011 O\n0.750007 0.249996 0.750014 O\n0.249987 0.750002 0.249996 O\n0.634793 0.634788 0.854552 O\n0.134795 0.134799 0.354575 O\n0.365220 0.365213 0.145441 O\n0.865200 0.865204 0.645415 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 5.322989974078684,
"density_atomic": 0.1146061880588833,
"volume": 139.60851740203933,
"volume_molar": 5.2546383943124395,
"formula_full": "Li2 V6 O8",
"formula_reduced": "LiV3O4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 3.129488325,
"spacegroup": 12
},
{
"id": "jvasp-119714",
"created_at": "2022-09-04T14:38:52.265074Z",
"updated_at": "2022-09-04T14:38:52.265103Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.039721 0.016186 1.521731\n1.752282 5.779965 1.521731\n0.006226 0.004631 6.805161\nEr Mo Cl O\n2 2 2 8\ndirect\n0.778350 0.778350 0.108869 Er\n0.221650 0.221649 0.891130 Er\n0.362579 0.362579 0.269733 Mo\n0.637421 0.637421 0.730267 Mo\n0.990983 0.990983 0.762185 Cl\n0.009017 0.009017 0.237815 Cl\n0.490864 0.107802 0.154176 O\n0.509136 0.892197 0.845823 O\n0.892198 0.509136 0.845823 O\n0.456353 0.456352 0.800219 O\n0.705212 0.705212 0.462170 O\n0.107802 0.490864 0.154177 O\n0.294788 0.294788 0.537830 O\n0.543648 0.543647 0.199781 O\n",
"nsites": 14,
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"elements": [
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"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Er-Mo-O",
"density": 5.07567742689766,
"density_atomic": 0.059000508340245804,
"volume": 237.2860911513576,
"volume_molar": 10.206930295026185,
"formula_full": "Er2 Mo2 Cl2 O8",
"formula_reduced": "ErMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.400416281071429,
"spacegroup": 12
},
{
"id": "jvasp-123648",
"created_at": "2022-09-04T14:38:52.411148Z",
"updated_at": "2022-09-04T14:38:52.411167Z",
"structure_string": "Se2 Br1\n1.0\n1.917583 -3.553065 -0.046657\n2.118254 3.668922 -0.000000\n-0.034758 0.020068 5.510294\nSe Br\n2 1\ndirect\n0.719751 0.693208 0.546595 Se\n0.280246 -0.026544 0.786736 Se\n-0.000000 0.333334 0.166667 Br\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Br-Se",
"density": 4.922199122339968,
"density_atomic": 0.03739173839527144,
"volume": 80.23162679110366,
"volume_molar": 16.105538331327114,
"formula_full": "Se2 Br1",
"formula_reduced": "Se2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 0.8015602794444447,
"spacegroup": 12
}
]
}