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{
"id": "jvasp-54781",
"created_at": "2022-09-04T14:36:42.852061Z",
"updated_at": "2022-09-04T14:36:42.852078Z",
"structure_string": "Mn4 H4 O8\n1.0\n2.932468 0.000000 0.000000\n-0.000000 4.576425 0.000000\n0.000000 0.000000 10.523034\nMn H O\n4 4 8\ndirect\n0.250000 0.554298 0.639951 Mn\n0.250000 0.945701 0.139951 Mn\n0.750000 0.445701 0.360049 Mn\n0.750000 0.054298 0.860049 Mn\n0.250000 0.902139 0.397703 H\n0.250000 0.597860 0.897703 H\n0.750000 0.097860 0.602297 H\n0.750000 0.402139 0.102297 H\n0.250000 0.198976 0.308849 O\n0.250000 0.301024 0.808849 O\n0.750000 0.801023 0.691150 O\n0.750000 0.698975 0.191151 O\n0.250000 0.695829 0.433626 O\n0.250000 0.804170 0.933626 O\n0.750000 0.304170 0.566374 O\n0.750000 0.195829 0.066374 O\n",
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"formula_full": "Mn4 H4 O8",
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{
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"created_at": "2022-09-04T14:35:44.718981Z",
"updated_at": "2022-09-04T14:35:44.719007Z",
"structure_string": "Na4 Co2 O6\n1.0\n2.588203 4.488308 -0.007215\n-2.588203 4.488308 0.007215\n-1.766756 0.000000 5.289101\nNa Co O\n4 2 6\ndirect\n0.157002 0.157003 0.500000 Na\n0.842998 0.842999 0.500000 Na\n0.500000 0.500001 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.667243 0.667243 -0.000000 Co\n0.332758 0.332758 -0.000000 Co\n0.309798 0.690202 0.801638 O\n0.067523 0.553163 0.197626 O\n0.446837 0.932477 0.197626 O\n0.932476 0.446838 0.802374 O\n0.553162 0.067524 0.802374 O\n0.690202 0.309799 0.198362 O\n",
"nsites": 12,
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],
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"density": 4.136465274539306,
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"volume": 122.76886763660136,
"volume_molar": 6.161095015445183,
"formula_full": "Na4 Co2 O6",
"formula_reduced": "Na2CoO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 12
},
{
"id": "jvasp-115584",
"created_at": "2022-09-04T14:38:26.037449Z",
"updated_at": "2022-09-04T14:38:26.037480Z",
"structure_string": "Ba1 Zn1 F1\n1.0\n-0.000000 3.543776 3.543776\n3.543776 0.000000 3.543776\n3.543776 3.543776 0.000000\nBa Zn F\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500001 0.500001 0.500001 Zn\n0.000000 0.000000 0.000000 F\n",
"nsites": 3,
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"elements": [
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"Zn",
"F"
],
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"density": 4.1366939899801025,
"density_atomic": 0.03370485563511578,
"volume": 89.00794688093596,
"volume_molar": 17.86727949585331,
"formula_full": "Ba1 Zn1 F1",
"formula_reduced": "BaZnF",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-71516",
"created_at": "2022-09-04T14:35:56.758233Z",
"updated_at": "2022-09-04T14:35:56.758259Z",
"structure_string": "Sr2 Be1 Ni1\n1.0\n3.362983 0.000000 -0.000000\n0.000000 3.362983 0.000000\n-0.000000 0.000000 8.622827\nSr Be Ni\n2 1 1\ndirect\n0.000000 0.000000 0.917890 Sr\n0.500000 0.500000 0.334913 Sr\n0.000000 0.000000 0.589297 Be\n0.500000 0.500000 0.657899 Ni\n",
"nsites": 4,
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"elements": [
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"Be",
"Ni"
],
"chemical_system": "Be-Ni-Sr",
"density": 4.136748198186372,
"density_atomic": 0.041016724390178526,
"volume": 97.52119554817014,
"volume_molar": 14.68215916686415,
"formula_full": "Sr2 Be1 Ni1",
"formula_reduced": "Sr2BeNi",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.48764778,
"spacegroup": 99
},
{
"id": "jvasp-42989",
"created_at": "2022-09-04T14:38:13.040213Z",
"updated_at": "2022-09-04T14:38:13.040233Z",
"structure_string": "Li2 Mn1 V3 O8\n1.0\n5.881310 0.055168 0.039009\n2.988431 5.065779 0.039009\n2.988431 1.725372 4.763060\nLi Mn V O\n2 1 3 8\ndirect\n0.127050 0.127050 0.127050 Li\n0.872949 0.872950 0.872950 Li\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.260625 0.260626 0.260626 O\n0.262837 0.262837 0.716270 O\n0.262837 0.716270 0.262837 O\n0.716270 0.262837 0.262837 O\n0.283731 0.737163 0.737163 O\n0.737163 0.283731 0.737163 O\n0.737162 0.737163 0.283731 O\n0.739374 0.739374 0.739375 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.136917224231878,
"density_atomic": 0.09975506927441331,
"volume": 140.3437449528285,
"volume_molar": 6.036927049224807,
"formula_full": "Li2 Mn1 V3 O8",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
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{
"id": "jvasp-92631",
"created_at": "2022-09-04T14:36:31.106617Z",
"updated_at": "2022-09-04T14:36:31.106642Z",
"structure_string": "Cd1 Br2 N2\n1.0\n0.000000 0.000000 -3.901141\n-3.791738 -4.073470 0.000000\n-3.791738 4.073470 0.000000\nCd Br N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.748907 0.748907 Br\n0.500000 0.251094 0.251094 Br\n0.000000 0.301270 0.698731 N\n0.000000 0.698731 0.301270 N\n",
"nsites": 5,
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"elements": [
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"Br",
"N"
],
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"density": 4.136968071818059,
"density_atomic": 0.04149019902036503,
"volume": 120.51038843042915,
"volume_molar": 14.514610443406395,
"formula_full": "Cd1 Br2 N2",
"formula_reduced": "Cd(BrN)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 65
},
{
"id": "jvasp-47897",
"created_at": "2022-09-04T14:36:50.849869Z",
"updated_at": "2022-09-04T14:36:50.849899Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n2.620807 4.070036 0.000000\n-2.620807 4.070036 0.000000\n0.000000 0.000000 5.943863\nLi Co Si O\n2 2 2 8\ndirect\n0.332030 0.332030 0.750000 Li\n0.667971 0.667971 0.250000 Li\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.342170 0.342170 0.250000 Si\n0.657831 0.657831 0.750000 Si\n0.272721 0.771001 0.750000 O\n0.229000 0.727280 0.250000 O\n0.232300 0.232300 0.025157 O\n0.232300 0.232300 0.474842 O\n0.767701 0.767701 0.525157 O\n0.767701 0.767701 0.974842 O\n0.727280 0.229000 0.250000 O\n0.771001 0.272721 0.750000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 4.137011268528284,
"density_atomic": 0.11040683455218187,
"volume": 126.80374414124829,
"volume_molar": 5.454499972240161,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.436046214285714,
"spacegroup": 63
},
{
"id": "jvasp-12060",
"created_at": "2022-09-04T14:37:06.899353Z",
"updated_at": "2022-09-04T14:37:06.899378Z",
"structure_string": "Cu2 Br2 O4\n1.0\n-0.000000 -0.000000 3.753260\n6.360810 0.143604 -0.000000\n-2.518748 5.842639 0.000000\nCu Br O\n2 2 4\ndirect\n0.500000 0.264690 0.264690 Cu\n0.000000 0.735309 0.735309 Cu\n0.750000 0.641191 0.358808 Br\n0.250000 0.358808 0.641191 Br\n0.214373 -0.002230 0.183142 O\n0.285628 0.816858 0.002230 O\n0.785628 0.183142 -0.002230 O\n0.714373 0.002230 0.816858 O\n",
"nsites": 8,
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"elements": [
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"Br",
"O"
],
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"density": 4.1370710700050894,
"density_atomic": 0.05680067193689377,
"volume": 140.84340426268366,
"volume_molar": 10.602235069843314,
"formula_full": "Cu2 Br2 O4",
"formula_reduced": "CuBrO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.02426538875,
"spacegroup": 20
},
{
"id": "jvasp-64205",
"created_at": "2022-09-04T14:35:58.778345Z",
"updated_at": "2022-09-04T14:35:58.778365Z",
"structure_string": "Ba4 Ca1 Nb1\n1.0\n-0.000000 5.154241 5.154241\n5.154241 0.000000 5.154241\n5.154241 5.154241 0.000000\nBa Ca Nb\n4 1 1\ndirect\n0.121382 0.626206 0.626206 Ba\n0.626206 0.626206 0.626206 Ba\n0.626206 0.121382 0.626206 Ba\n0.626206 0.626206 0.121382 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Nb\n",
"nsites": 6,
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"elements": [
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"Ca",
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],
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"density": 4.137094669602325,
"density_atomic": 0.021909228808682308,
"volume": 273.8571974574608,
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"formula_full": "Ba4 Ca1 Nb1",
"formula_reduced": "Ba4CaNb",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-37004",
"created_at": "2022-09-04T14:38:03.508230Z",
"updated_at": "2022-09-04T14:38:03.508256Z",
"structure_string": "Y1 C1\n1.0\n2.725735 2.725735 0.000000\n2.725735 -0.000000 -2.725735\n-0.000000 2.725735 -2.725735\nY C\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.749999 0.749999 0.749999 C\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "C-Y",
"density": 4.137429478774503,
"density_atomic": 0.04937977510004848,
"volume": 40.502412089722874,
"volume_molar": 12.195561336191846,
"formula_full": "Y1 C1",
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"spacegroup": 216
},
{
"id": "jvasp-64603",
"created_at": "2022-09-04T14:38:13.130841Z",
"updated_at": "2022-09-04T14:38:13.130865Z",
"structure_string": "Ba4 Mg1 Cd1\n1.0\n0.000000 5.163458 5.163458\n5.163458 0.000000 5.163458\n5.163458 5.163458 0.000000\nBa Mg Cd\n4 1 1\ndirect\n0.125787 0.624738 0.624738 Ba\n0.624738 0.624738 0.624738 Ba\n0.624738 0.125787 0.624738 Ba\n0.624738 0.624738 0.125787 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 6,
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],
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"density": 4.13748531026891,
"density_atomic": 0.021792111301775684,
"volume": 275.32899024387336,
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"formula_full": "Ba4 Mg1 Cd1",
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"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-118989",
"created_at": "2022-09-04T14:38:31.795999Z",
"updated_at": "2022-09-04T14:38:31.796027Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n10.427397 -0.040496 1.375294\n10.051823 2.773641 1.375294\n-0.030972 -0.004133 5.816657\nLi Mn Co O\n6 3 1 10\ndirect\n0.401463 0.401462 0.297696 Li\n0.192276 0.192278 0.913096 Li\n0.794976 0.794973 0.109195 Li\n0.599406 0.599406 0.700353 Li\n0.009028 0.009029 0.484887 Li\n0.600500 0.600498 0.198118 Li\n0.004037 0.004037 0.003075 Mn\n0.799861 0.799859 0.598155 Mn\n0.400965 0.400965 0.799914 Mn\n0.189178 0.189178 0.392328 Co\n0.497844 0.497843 0.224622 O\n0.307284 0.307285 0.829455 O\n0.903317 0.903314 0.025966 O\n0.710420 0.710419 0.639166 O\n0.101874 0.101875 0.455563 O\n0.304040 0.304039 0.375525 O\n0.089934 0.089936 0.951613 O\n0.701678 0.701676 0.158338 O\n0.494175 0.494175 0.770571 O\n0.897751 0.897749 0.572362 O\n",
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],
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"formula_full": "Li6 Mn3 Co1 O10",
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"formula_anonymous": "AB3C6D10",
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"spacegroup": 8
}
]
}