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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4560",
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"results": [
{
"id": "jvasp-119370",
"created_at": "2022-09-04T14:38:50.849778Z",
"updated_at": "2022-09-04T14:38:50.849795Z",
"structure_string": "Li6 Fe1 O5 F1\n1.0\n4.851018 0.072286 2.462453\n1.641138 4.595434 2.560919\n0.062437 0.023195 5.507949\nLi Fe O F\n6 1 5 1\ndirect\n0.697950 0.468582 0.057573 Li\n0.510341 0.084408 0.747200 Li\n0.915229 0.306630 0.509301 Li\n0.076841 0.707923 0.473258 Li\n0.516932 0.916965 0.268979 Li\n0.261191 0.487367 0.926265 Li\n0.034169 0.987248 0.961490 Fe\n0.356705 0.807757 0.089567 O\n0.920421 0.666598 0.209074 O\n0.208105 0.888689 0.646965 O\n0.102192 0.340355 0.789372 O\n0.657216 0.210940 0.917975 O\n0.777713 0.126905 0.385410 F\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"Fe",
"O",
"F"
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"chemical_system": "F-Fe-Li-O",
"density": 2.6910624318006096,
"density_atomic": 0.1072224003793413,
"volume": 121.24332186191879,
"volume_molar": 5.616495003557386,
"formula_full": "Li6 Fe1 O5 F1",
"formula_reduced": "Li6FeO5F",
"formula_anonymous": "ABC5D6",
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"spacegroup": 1
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{
"id": "jvasp-120134",
"created_at": "2022-09-04T14:38:50.964982Z",
"updated_at": "2022-09-04T14:38:50.964997Z",
"structure_string": "Rb1 Cu3 S2\n1.0\n4.098201 -0.850562 -0.314536\n-2.996894 5.301109 -0.378317\n-0.305846 -0.547760 6.190653\nRb Cu S\n1 3 2\ndirect\n0.779631 -0.017808 -0.184089 Rb\n0.052516 0.405897 0.421012 Cu\n0.135557 0.018134 0.378221 Cu\n-0.116629 0.558548 0.051060 Cu\n0.676466 0.404103 0.647168 S\n0.472461 0.631124 0.186626 S\n",
"nsites": 6,
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"elements": [
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"S"
],
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"density": 4.839691533437679,
"density_atomic": 0.05139724331081082,
"volume": 116.73777840022734,
"volume_molar": 11.716855558930945,
"formula_full": "Rb1 Cu3 S2",
"formula_reduced": "RbCu3S2",
"formula_anonymous": "AB2C3",
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"spacegroup": 1
},
{
"id": "jvasp-118877",
"created_at": "2022-09-04T14:38:50.629182Z",
"updated_at": "2022-09-04T14:38:50.629199Z",
"structure_string": "As2 I2\n1.0\n5.247580 -3.535601 0.017582\n8.570759 -13.345519 -1.450552\n-0.215985 -3.885332 -4.091372\nAs I\n2 2\ndirect\n0.353182 -0.090499 0.336806 As\n0.062476 0.411145 -0.022327 As\n0.922581 0.392029 0.641017 I\n0.511728 0.890442 -0.154277 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
"As",
"I"
],
"chemical_system": "As-I",
"density": 5.10778688328792,
"density_atomic": 0.030481504786642757,
"volume": 131.2271171649253,
"volume_molar": 19.756704277404808,
"formula_full": "As2 I2",
"formula_reduced": "AsI",
"formula_anonymous": "AB",
"energy_above_hull": 0.6452290125,
"spacegroup": 1
},
{
"id": "jvasp-113634",
"created_at": "2022-09-04T14:38:50.613361Z",
"updated_at": "2022-09-04T14:38:50.613388Z",
"structure_string": "Ge1 H3\n1.0\n4.422491 -0.538467 -0.689214\n-2.597152 -3.702896 0.228291\n-0.444220 -1.101356 -2.720314\nGe H\n1 3\ndirect\n0.201884 0.699435 0.175154 Ge\n0.212291 0.052651 0.848363 H\n0.865231 0.349702 0.232620 H\n0.527646 0.697457 0.009014 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ge",
"H"
],
"chemical_system": "Ge-H",
"density": 2.580936860230021,
"density_atomic": 0.08216748808267349,
"volume": 48.681054920108636,
"volume_molar": 7.329104126854619,
"formula_full": "Ge1 H3",
"formula_reduced": "GeH3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.2032389875,
"spacegroup": 1
},
{
"id": "jvasp-120439",
"created_at": "2022-09-04T14:38:50.684378Z",
"updated_at": "2022-09-04T14:38:50.684401Z",
"structure_string": "Mn3 As2 O14\n1.0\n5.325164 -0.066825 -0.094027\n-2.217490 4.806934 -0.644301\n0.033881 -0.197193 9.490735\nMn As O\n3 2 14\ndirect\n0.386493 0.215452 0.515160 Mn\n0.996791 0.013940 0.997673 Mn\n0.496981 0.514448 -0.000887 Mn\n0.504393 0.101077 0.203042 As\n0.483825 0.922362 0.790733 As\n0.086431 0.217135 0.593748 O\n0.290261 0.367399 0.394876 O\n0.825781 0.643182 0.922773 O\n0.162029 0.378929 0.074508 O\n0.386919 0.897533 0.617092 O\n0.583722 0.081897 0.374829 O\n0.659159 0.429776 0.156444 O\n0.054384 0.863977 0.450315 O\n0.341461 0.126613 0.903667 O\n0.654638 0.904461 0.093944 O\n0.834969 0.097684 0.839957 O\n0.155616 0.917196 0.149392 O\n0.330061 0.600206 0.845204 O\n0.639968 0.438819 0.621824 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O",
"density": 3.7139618718806786,
"density_atomic": 0.07889257636272635,
"volume": 240.83381321764963,
"volume_molar": 7.6333427524433395,
"formula_full": "Mn3 As2 O14",
"formula_reduced": "Mn3(AsO7)2",
"formula_anonymous": "A2B3C14",
"energy_above_hull": 3.338467064428312,
"spacegroup": 1
},
{
"id": "jvasp-118103",
"created_at": "2022-09-04T14:38:50.528564Z",
"updated_at": "2022-09-04T14:38:50.528591Z",
"structure_string": "Cl2 O1\n1.0\n5.405402 0.154604 -0.241863\n-1.448845 -3.195201 0.734242\n-1.369139 -1.875950 -3.216123\nCl O\n2 1\ndirect\n0.537561 0.759373 0.727669 Cl\n0.096424 0.709666 0.543296 Cl\n0.021560 0.001166 0.148547 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cl",
"O"
],
"chemical_system": "Cl-O",
"density": 2.3083270855524,
"density_atomic": 0.047986905189278325,
"volume": 62.51705518759496,
"volume_molar": 12.549550208012835,
"formula_full": "Cl2 O1",
"formula_reduced": "Cl2O",
"formula_anonymous": "AB2",
"energy_above_hull": 0.8780238783333334,
"spacegroup": 1
},
{
"id": "jvasp-119743",
"created_at": "2022-09-04T14:38:50.500678Z",
"updated_at": "2022-09-04T14:38:50.500700Z",
"structure_string": "V6 O6 F12\n1.0\n5.035259 -0.000791 -0.025062\n-2.516673 4.353381 -0.014665\n0.007756 -0.022615 13.162768\nV O F\n6 6 12\ndirect\n0.011601 0.017388 0.500873 V\n0.980407 0.979001 0.998320 V\n0.602566 0.305499 0.165508 V\n0.301911 0.694466 0.334796 V\n0.732424 0.359834 0.667013 V\n0.354223 0.661628 0.835369 V\n0.937471 0.269793 0.582043 O\n0.073511 0.748089 0.417111 O\n0.663537 0.735726 0.917269 O\n0.321905 0.255475 0.084326 O\n0.391379 0.001284 0.250319 O\n0.009699 0.595395 0.749031 O\n0.933451 0.649438 0.085415 F\n-0.003017 0.391763 0.250505 F\n0.339494 0.065069 0.585438 F\n0.051636 0.330273 0.916722 F\n0.286821 0.349734 0.413953 F\n0.620921 -0.005308 0.745791 F\n0.715058 0.049435 0.087495 F\n0.399779 0.378314 0.749209 F\n0.607732 0.611201 0.249792 F\n0.277262 0.942829 0.915923 F\n0.720618 0.665934 0.584105 F\n0.669637 0.947749 0.413673 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.6239235390867894,
"density_atomic": 0.08318755350040637,
"volume": 288.50469800007716,
"volume_molar": 7.239232921990646,
"formula_full": "V6 O6 F12",
"formula_reduced": "VOF2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.90742456625,
"spacegroup": 1
},
{
"id": "jvasp-119725",
"created_at": "2022-09-04T14:38:50.465405Z",
"updated_at": "2022-09-04T14:38:50.465431Z",
"structure_string": "Li7 Fe1 O5 F1\n1.0\n4.761097 -0.015977 -2.463770\n-2.759799 4.663778 -0.045167\n0.071315 0.050203 5.659814\nLi Fe O F\n7 1 5 1\ndirect\n0.525223 0.117854 0.177102 Li\n0.896726 0.768268 0.387252 Li\n0.737243 0.486312 0.686735 Li\n0.195802 0.470001 0.319421 Li\n0.129697 0.222806 0.658560 Li\n0.441182 0.931738 0.643073 Li\n0.308271 0.639868 0.970251 Li\n0.943125 0.952849 0.990227 Fe\n0.875709 0.074566 0.252772 O\n0.890199 0.231184 0.817358 O\n0.494785 0.614743 0.752452 O\n0.177795 0.809074 0.246406 O\n0.133554 0.896918 0.789890 O\n0.530382 0.441705 0.293659 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.6683123358993717,
"density_atomic": 0.1105875271654498,
"volume": 126.59655531545276,
"volume_molar": 5.445587684577019,
"formula_full": "Li7 Fe1 O5 F1",
"formula_reduced": "Li7FeO5F",
"formula_anonymous": "ABC5D7",
"energy_above_hull": 1.63263094875,
"spacegroup": 1
},
{
"id": "jvasp-119645",
"created_at": "2022-09-04T14:38:50.324901Z",
"updated_at": "2022-09-04T14:38:50.324912Z",
"structure_string": "Ta1 Nb1 Cu3 O8\n1.0\n5.224224 0.001239 0.672442\n2.020361 4.866462 1.553497\n-0.005859 0.019609 6.029318\nTa Nb Cu O\n1 1 3 8\ndirect\n0.776717 0.464717 0.349240 Ta\n0.220623 0.537687 0.653130 Nb\n0.999973 0.001052 0.001204 Cu\n0.544909 0.925802 0.760043 Cu\n0.455655 0.075603 0.238354 Cu\n0.763148 0.800485 0.098408 O\n0.240728 0.197148 0.904105 O\n0.737890 0.255363 0.165317 O\n0.261699 0.748845 0.834718 O\n0.827491 0.683082 0.596021 O\n0.168286 0.313096 0.401090 O\n0.637359 0.262307 0.633668 O\n0.365514 0.734815 0.364703 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ta",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Nb-O-Ta",
"density": 6.423755133574256,
"density_atomic": 0.08487974568471547,
"volume": 153.15785756814475,
"volume_molar": 7.094909052118454,
"formula_full": "Ta1 Nb1 Cu3 O8",
"formula_reduced": "TaNbCu3O8",
"formula_anonymous": "ABC3D8",
"energy_above_hull": 2.71644215,
"spacegroup": 1
},
{
"id": "jvasp-117822",
"created_at": "2022-09-04T14:38:50.313698Z",
"updated_at": "2022-09-04T14:38:50.313722Z",
"structure_string": "Br2 O2\n1.0\n4.226016 -0.064451 0.353215\n0.983346 -4.236906 0.012001\n-0.687034 2.924487 -4.624262\nBr O\n2 2\ndirect\n0.069840 0.047245 0.973226 Br\n0.652114 0.278728 0.529390 Br\n0.479659 0.117358 0.088863 O\n0.865052 0.445096 0.948992 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Br",
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],
"chemical_system": "Br-O",
"density": 3.8678952359649754,
"density_atomic": 0.04857598284099222,
"volume": 82.34522012850529,
"volume_molar": 12.397362663176105,
"formula_full": "Br2 O2",
"formula_reduced": "BrO",
"formula_anonymous": "AB",
"energy_above_hull": 0.9097688025,
"spacegroup": 1
},
{
"id": "jvasp-118112",
"created_at": "2022-09-04T14:38:50.710155Z",
"updated_at": "2022-09-04T14:38:50.710184Z",
"structure_string": "Cl1 O3\n1.0\n6.186064 -0.766959 0.056865\n-2.962253 -4.273488 -0.622347\n-0.100019 1.657610 -1.987011\nCl O\n1 3\ndirect\n0.906000 -0.002708 -0.029383 Cl\n0.567511 0.262145 0.770419 O\n0.373043 0.702133 0.202662 O\n0.359327 0.956978 0.521356 O\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cl-O",
"density": 2.1970260470821117,
"density_atomic": 0.06341814192479986,
"volume": 63.073434171930344,
"volume_molar": 9.495927469998964,
"formula_full": "Cl1 O3",
"formula_reduced": "ClO3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.955746141875,
"spacegroup": 1
},
{
"id": "jvasp-121316",
"created_at": "2022-09-04T14:38:50.141975Z",
"updated_at": "2022-09-04T14:38:50.142002Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.888965 -0.106016 0.427162\n0.798979 4.733614 1.428726\n0.075873 0.134440 8.579456\nLi Mn Co O\n7 4 1 12\ndirect\n0.247131 0.413390 0.080559 Li\n0.752647 0.581809 0.904819 Li\n0.244034 0.750164 0.744144 Li\n0.242949 0.088324 0.425469 Li\n0.751794 0.250034 0.253170 Li\n0.760404 0.920184 0.589094 Li\n0.000356 0.333365 0.667314 Li\n-0.000054 0.005353 0.992089 Mn\n0.500274 0.495298 0.506845 Mn\n0.000012 0.665064 0.336905 Mn\n0.499990 0.830848 0.168749 Mn\n0.499958 0.166636 0.831629 Co\n0.128752 0.022316 0.202135 O\n0.630165 0.183449 0.038322 O\n0.132760 0.343949 0.881660 O\n0.137963 0.703291 0.527140 O\n0.626207 0.856035 0.371226 O\n0.607416 0.523479 0.704568 O\n0.369732 0.811700 0.964793 O\n0.868018 0.963490 0.805321 O\n0.392629 0.145573 0.627355 O\n0.373942 0.476561 0.296327 O\n0.870721 0.646402 0.128809 O\n0.862186 0.323266 0.451571 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.350049447454472,
"density_atomic": 0.12107853030390821,
"volume": 198.2184615204676,
"volume_molar": 4.973747818778748,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy_above_hull": 2.786429661063218,
"spacegroup": 1
}
]
}