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{
"id": "jvasp-86781",
"created_at": "2022-09-04T14:35:50.966264Z",
"updated_at": "2022-09-04T14:35:50.966279Z",
"structure_string": "Rb4 Fe2 I8\n1.0\n7.109104 0.000000 -2.586618\n0.000000 8.012516 0.000000\n0.039306 0.000000 10.325033\nRb Fe I\n4 2 8\ndirect\n0.199243 0.743885 0.037459 Rb\n0.297364 0.743859 0.587660 Rb\n0.702636 0.243858 0.412339 Rb\n0.800757 0.243884 0.962541 Rb\n0.801823 0.744139 0.214131 Fe\n0.198177 0.244139 0.785868 Fe\n0.632258 0.744464 0.944896 I\n0.582323 0.744300 0.362297 I\n0.028471 0.487893 0.279584 I\n0.367742 0.244464 0.055103 I\n0.971115 0.500163 0.720285 I\n0.417677 0.244299 0.637703 I\n0.971529 0.987893 0.720416 I\n0.028885 0.000163 0.279715 I\n",
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"volume": 588.9471926523623,
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"formula_full": "Rb4 Fe2 I8",
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{
"id": "jvasp-45925",
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"updated_at": "2022-09-04T14:35:48.036781Z",
"structure_string": "Li2 Mn3 Ga1 O8\n1.0\n0.079797 4.134218 4.134218\n4.134218 0.079797 4.134218\n4.134218 4.134218 0.079797\nLi Mn Ga O\n2 3 1 8\ndirect\n0.122894 0.122894 0.122894 Li\n0.877107 0.877107 0.877107 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Ga\n0.263011 0.263011 0.263011 O\n0.713545 0.257363 0.257363 O\n0.257363 0.713545 0.257363 O\n0.257363 0.257363 0.713545 O\n0.742638 0.286456 0.742638 O\n0.742638 0.742638 0.286456 O\n0.286456 0.742638 0.742638 O\n0.736990 0.736990 0.736990 O\n",
"nsites": 14,
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"elements": [
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"Ga",
"O"
],
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"density": 4.554733851134892,
"density_atomic": 0.10201776119788379,
"volume": 137.23100600927918,
"volume_molar": 5.9030316773163225,
"formula_full": "Li2 Mn3 Ga1 O8",
"formula_reduced": "Li2Mn3GaO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-42801",
"created_at": "2022-09-04T14:35:53.938305Z",
"updated_at": "2022-09-04T14:35:53.938334Z",
"structure_string": "Li5 Co2 O2 F5\n1.0\n0.000000 -2.050259 -2.050259\n-0.000000 2.050259 -2.050259\n14.417815 -2.050259 -0.000000\nLi Co O F\n5 2 2 5\ndirect\n0.004610 0.995391 0.990782 Li\n0.281106 0.718895 0.437790 Li\n0.711449 0.288551 0.577102 Li\n0.142857 0.857143 0.714286 Li\n0.574266 0.425735 0.851470 Li\n0.425855 0.574146 0.148290 Co\n0.859860 0.140141 0.280281 Co\n0.932845 0.067155 0.134311 O\n0.352871 0.647130 0.294261 O\n0.505603 0.494398 0.988794 F\n0.780112 0.219889 0.439777 F\n0.211670 0.788331 0.576662 F\n0.642858 0.357143 0.714286 F\n0.074045 0.925956 0.851910 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.8298402401721057,
"density_atomic": 0.1154997747858614,
"volume": 121.21235756481988,
"volume_molar": 5.21398485076283,
"formula_full": "Li5 Co2 O2 F5",
"formula_reduced": "Li5Co2O2F5",
"formula_anonymous": "A2B2C5D5",
"energy_above_hull": 1.0738743008928573,
"spacegroup": 139
},
{
"id": "jvasp-50937",
"created_at": "2022-09-04T14:35:52.860035Z",
"updated_at": "2022-09-04T14:35:52.860063Z",
"structure_string": "Rb6 Ho2 O6\n1.0\n3.852630 6.081893 0.136631\n-3.852630 6.081893 -0.136631\n-1.413868 0.000000 7.019312\nRb Ho O\n6 2 6\ndirect\n0.360934 0.639065 0.638951 Rb\n0.799384 0.799385 0.500000 Rb\n0.200615 0.200615 0.500000 Rb\n0.259000 0.259000 -0.000000 Rb\n0.741000 0.741000 0.000000 Rb\n0.639065 0.360935 0.361048 Rb\n0.180510 0.819489 0.146340 Ho\n0.819489 0.180511 0.853660 Ho\n0.097841 0.902159 0.837491 O\n0.169111 0.548601 0.268002 O\n0.451399 0.830889 0.268002 O\n0.548601 0.169111 0.731997 O\n0.830889 0.451399 0.731997 O\n0.902158 0.097841 0.162509 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ho",
"O"
],
"chemical_system": "Ho-O-Rb",
"density": 4.704865855775973,
"density_atomic": 0.04225869639366213,
"volume": 331.29275616035545,
"volume_molar": 14.25065435975727,
"formula_full": "Rb6 Ho2 O6",
"formula_reduced": "Rb3HoO3",
"formula_anonymous": "AB3C3",
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"spacegroup": 12
},
{
"id": "jvasp-88739",
"created_at": "2022-09-04T14:35:59.559993Z",
"updated_at": "2022-09-04T14:35:59.560020Z",
"structure_string": "K2 La2 Si2 S8\n1.0\n6.297995 0.000000 -1.973285\n0.000000 6.583366 0.000000\n-0.026370 0.000000 8.620182\nK La Si S\n2 2 2 8\ndirect\n0.720928 0.250000 0.932350 K\n0.279073 0.750000 0.067651 K\n0.766869 0.250000 0.446376 La\n0.233132 0.750000 0.553624 La\n0.210397 0.250000 0.308830 Si\n0.789604 0.750000 0.691170 Si\n0.001035 0.496671 0.731465 S\n-0.001035 0.996671 0.268535 S\n-0.001035 0.503330 0.268535 S\n0.001035 0.003329 0.731465 S\n0.405810 0.250000 0.154819 S\n0.594191 0.750000 0.845181 S\n0.391481 0.250000 0.562687 S\n0.608519 0.750000 0.437314 S\n",
"nsites": 14,
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"elements": [
"K",
"La",
"Si",
"S"
],
"chemical_system": "K-La-S-Si",
"density": 3.1097765607968237,
"density_atomic": 0.03920827621791219,
"volume": 357.06747019916526,
"volume_molar": 15.35936118826056,
"formula_full": "K2 La2 Si2 S8",
"formula_reduced": "KLaSiS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.6746173714285717,
"spacegroup": 11
},
{
"id": "jvasp-48918",
"created_at": "2022-09-04T14:35:56.299813Z",
"updated_at": "2022-09-04T14:35:56.299825Z",
"structure_string": "Li4 V2 O1 F7\n1.0\n5.864386 0.007187 -0.013957\n2.889678 5.165613 -0.002213\n2.906095 1.583584 4.907537\nLi V O F\n4 2 1 7\ndirect\n0.997666 0.501894 0.501843 Li\n0.487595 0.508146 0.508214 Li\n0.890981 0.875124 0.875082 Li\n0.124045 0.115477 0.115518 Li\n0.487268 0.507995 0.991005 V\n0.487245 0.990996 0.508002 V\n0.285937 0.748092 0.748136 O\n0.258686 0.260199 0.724046 F\n0.258675 0.724002 0.260243 F\n0.725970 0.254933 0.254925 F\n0.251144 0.253464 0.253468 F\n0.747207 0.745136 0.745090 F\n0.748782 0.744754 0.269732 F\n0.748815 0.269781 0.744702 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.1109247206681463,
"density_atomic": 0.09413094643752429,
"volume": 148.72898371729374,
"volume_molar": 6.397620535980649,
"formula_full": "Li4 V2 O1 F7",
"formula_reduced": "Li4V2OF7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 0.929133134107143,
"spacegroup": 8
},
{
"id": "jvasp-86734",
"created_at": "2022-09-04T14:35:59.839579Z",
"updated_at": "2022-09-04T14:35:59.839610Z",
"structure_string": "Nb4 Br10\n1.0\n6.028954 0.000000 -0.000000\n-0.000000 8.180947 -2.500694\n0.000000 0.174000 8.552841\nNb Br\n4 10\ndirect\n0.000000 0.861868 0.861868 Nb\n0.500000 0.861868 0.861868 Nb\n0.500000 0.138132 0.138132 Nb\n0.000000 0.138132 0.138132 Nb\n0.250000 0.340103 0.025830 Br\n0.250000 0.251175 0.403199 Br\n0.749999 0.128905 0.871095 Br\n0.250000 0.871096 0.128905 Br\n0.749999 0.403199 0.251175 Br\n0.250000 0.596801 0.748826 Br\n0.749999 0.025830 0.340103 Br\n0.749999 0.748826 0.596801 Br\n0.250000 0.974170 0.659897 Br\n0.749999 0.659897 0.974170 Br\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Nb",
"Br"
],
"chemical_system": "Br-Nb",
"density": 4.579664000449338,
"density_atomic": 0.03298220806506546,
"volume": 424.4712777380332,
"volume_molar": 18.25875559368208,
"formula_full": "Nb4 Br10",
"formula_reduced": "Nb2Br5",
"formula_anonymous": "A2B5",
"energy_above_hull": 1.6037027607142855,
"spacegroup": 63
},
{
"id": "jvasp-85483",
"created_at": "2022-09-04T14:36:02.878546Z",
"updated_at": "2022-09-04T14:36:02.878572Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n5.055496 -0.001380 2.920152\n1.684895 4.765809 2.918136\n0.000767 -0.000784 5.838432\nMn Ni O\n4 2 8\ndirect\n0.500009 0.000007 0.500001 Mn\n-0.000006 0.499992 0.500008 Mn\n0.499999 0.499997 -0.000008 Mn\n0.499995 0.500011 0.499986 Mn\n0.125015 0.124998 0.125011 Ni\n0.875006 0.874987 0.875010 Ni\n0.738986 0.739134 0.738958 O\n0.260855 0.261022 0.717074 O\n0.261041 0.717084 0.261021 O\n0.717077 0.261055 0.260835 O\n0.738941 0.282924 0.738964 O\n0.282920 0.738963 0.739152 O\n0.261022 0.260847 0.261054 O\n0.739155 0.738987 0.282921 O\n",
"nsites": 14,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 5.490324026065203,
"density_atomic": 0.09951731726135636,
"volume": 140.67903341116642,
"volume_molar": 6.051349579877051,
"formula_full": "Mn4 Ni2 O8",
"formula_reduced": "Mn2NiO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-48822",
"created_at": "2022-09-04T14:35:51.180466Z",
"updated_at": "2022-09-04T14:35:51.180476Z",
"structure_string": "Li2 Mn4 O2 F6\n1.0\n-4.411349 4.411349 -0.000000\n4.417062 0.005713 4.417062\n4.417062 4.417062 0.005713\nLi Mn O F\n2 4 2 6\ndirect\n0.501607 0.003213 0.501607 Li\n0.858042 0.716084 0.858042 Li\n0.503107 0.006212 0.990341 Mn\n0.144923 0.289847 0.144923 Mn\n0.503107 0.493447 0.503107 Mn\n0.990341 0.493447 0.503107 Mn\n0.729255 0.458511 0.729255 O\n0.273618 0.547236 0.273618 O\n0.736856 0.473712 0.250985 F\n0.736856 0.987840 0.736856 F\n0.250984 0.987840 0.736856 F\n0.741756 0.006529 0.264774 F\n0.264774 0.006529 0.264774 F\n0.264773 0.529547 0.741756 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.6645021270048677,
"density_atomic": 0.08138435815490846,
"volume": 172.02322801824087,
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"formula_full": "Li2 Mn4 O2 F6",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 160
},
{
"id": "jvasp-85502",
"created_at": "2022-09-04T14:36:02.908844Z",
"updated_at": "2022-09-04T14:36:02.908874Z",
"structure_string": "La2 H6 O6\n1.0\n6.528257 -0.000247 0.000000\n-3.264343 5.653904 0.000000\n0.000000 0.000000 3.844111\nLa H O\n2 6 6\ndirect\n0.333338 0.666669 0.316226 La\n0.666662 0.333330 0.816226 La\n0.866916 0.727208 0.348869 H\n0.860313 0.133108 0.348864 H\n0.272760 0.139694 0.348839 H\n0.133084 0.272791 0.848869 H\n0.139688 0.866890 0.848864 H\n0.727240 0.860305 0.848839 H\n0.918786 0.612475 0.306925 O\n0.693694 0.081223 0.306930 O\n0.387509 0.306303 0.306920 O\n0.081215 0.387523 0.806925 O\n0.306307 0.918775 0.806930 O\n0.612491 0.693696 0.806920 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09867245416039237,
"volume": 141.88356942296133,
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"formula_full": "La2 H6 O6",
"formula_reduced": "La(HO)3",
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"spacegroup": 173
},
{
"id": "jvasp-43827",
"created_at": "2022-09-04T14:35:59.737254Z",
"updated_at": "2022-09-04T14:35:59.737287Z",
"structure_string": "Li4 Fe2 F8\n1.0\n3.158538 0.000000 0.000000\n0.000000 8.585094 0.000000\n0.000000 0.000000 8.611149\nLi Fe F\n4 2 8\ndirect\n0.000000 0.258324 0.487985 Li\n0.000000 0.234471 0.988070 Li\n0.000000 0.758324 0.512015 Li\n0.000000 0.734470 0.011930 Li\n0.500000 -0.003561 0.750026 Fe\n0.500000 0.496439 0.249974 Fe\n0.000000 0.111482 0.635335 F\n0.500000 0.164756 0.918102 F\n0.500000 0.328079 0.418018 F\n0.000000 0.381423 0.135284 F\n0.000000 0.611482 0.364666 F\n0.500000 0.664755 0.081898 F\n0.500000 0.828079 0.581982 F\n0.000000 0.881423 0.864716 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.072563364780594,
"density_atomic": 0.059956430712517945,
"volume": 233.50289257757672,
"volume_molar": 10.04419490692376,
"formula_full": "Li4 Fe2 F8",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.3259895185714285,
"spacegroup": 127
},
{
"id": "jvasp-86934",
"created_at": "2022-09-04T14:35:59.776561Z",
"updated_at": "2022-09-04T14:35:59.776590Z",
"structure_string": "Na2 La2 Ti2 O8\n1.0\n3.770092 -0.000000 -0.000000\n-0.000000 3.770092 0.000000\n-0.000000 0.000000 13.204648\nNa La Ti O\n2 2 2 8\ndirect\n0.250000 0.250000 0.583301 Na\n0.750000 0.750000 0.416699 Na\n0.750000 0.750000 0.109678 La\n0.250000 0.250000 0.890322 La\n0.250000 0.250000 0.276245 Ti\n0.750000 0.750000 0.723755 Ti\n0.750000 0.750000 0.929514 O\n0.250000 0.250000 0.070486 O\n0.750000 0.750000 0.590430 O\n0.250000 0.250000 0.409570 O\n0.750000 0.250000 0.239453 O\n0.250000 0.750000 0.239453 O\n0.750000 0.250000 0.760547 O\n0.250000 0.750000 0.760547 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "La-Na-O-Ti",
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"density_atomic": 0.07459286886978381,
"volume": 187.6855014711888,
"volume_molar": 8.073346489076329,
"formula_full": "Na2 La2 Ti2 O8",
"formula_reduced": "NaLaTiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 129
}
]
}