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{
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"results": [
{
"id": "jvasp-13312",
"created_at": "2022-09-04T14:37:10.691810Z",
"updated_at": "2022-09-04T14:37:10.691833Z",
"structure_string": "Li4 Mo4 O8\n1.0\n0.000000 5.830655 0.356846\n5.256618 0.000000 0.000000\n0.000000 -2.876910 -5.032696\nLi Mo O\n4 4 8\ndirect\n0.748921 0.002672 0.260936 Li\n0.248921 0.497328 0.260936 Li\n0.751080 0.502672 0.739064 Li\n0.251080 -0.002672 0.739064 Li\n0.719134 0.503031 0.225000 Mo\n0.219133 -0.003030 0.225000 Mo\n0.780868 0.003030 0.775000 Mo\n0.280867 0.496970 0.775000 Mo\n0.580156 0.765324 0.409987 O\n0.404677 0.238056 0.091259 O\n0.919845 0.265324 0.590013 O\n0.095324 0.738056 0.908741 O\n0.904677 0.261944 0.091259 O\n0.080156 0.734677 0.409987 O\n0.595324 0.761944 0.908741 O\n0.419845 0.234676 0.590013 O\n",
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"density_atomic": 0.1074884298217342,
"volume": 148.85323031079196,
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"formula_full": "Li4 Mo4 O8",
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{
"id": "jvasp-27678",
"created_at": "2022-09-04T14:37:28.536733Z",
"updated_at": "2022-09-04T14:37:28.536759Z",
"structure_string": "Mn4 Zn1 Cu3 O12\n1.0\n5.872661 -0.000000 -2.076299\n-2.936330 5.085874 -2.076299\n-0.000000 -0.000000 6.228898\nMn Zn Cu O\n4 1 3 12\ndirect\n0.000000 0.000000 0.500000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 -0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.699366 0.521084 0.821717 O\n0.178283 0.300633 0.478915 O\n0.521084 0.821716 0.699366 O\n0.699366 0.877650 0.178282 O\n0.122349 0.821716 0.300633 O\n0.178283 0.699366 0.877650 O\n0.300633 0.478915 0.178283 O\n0.821717 0.699366 0.521084 O\n0.877650 0.178283 0.699367 O\n0.821717 0.300633 0.122349 O\n0.478915 0.178283 0.300633 O\n0.300633 0.122349 0.821717 O\n",
"nsites": 20,
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"formula_full": "Mn4 Zn1 Cu3 O12",
"formula_reduced": "Mn4Zn(CuO4)3",
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{
"id": "jvasp-19296",
"created_at": "2022-09-04T14:36:48.552041Z",
"updated_at": "2022-09-04T14:36:48.552060Z",
"structure_string": "Mg6 Co4 O14\n1.0\n5.176403 -0.000000 0.000000\n0.000000 4.768656 -1.286268\n0.000000 -0.110294 9.073790\nMg Co O\n6 4 14\ndirect\n0.674114 0.773091 -0.000000 Mg\n0.174114 0.226910 -0.000000 Mg\n0.829698 0.560524 0.614370 Mg\n0.329698 0.439478 0.385630 Mg\n0.829698 0.946153 0.385630 Mg\n0.329698 0.053849 0.614370 Mg\n0.749557 0.352149 0.202819 Co\n0.249558 0.647853 0.797181 Co\n0.249558 0.850671 0.202819 Co\n0.749557 0.149331 0.797181 Co\n0.299508 0.614164 -0.000000 O\n0.799508 0.385837 -0.000000 O\n0.439452 0.139040 0.149776 O\n0.939451 0.860962 0.850224 O\n0.048288 0.574250 0.265794 O\n0.548288 0.425751 0.734206 O\n0.206194 0.068961 0.406462 O\n0.048288 0.308457 0.734206 O\n0.706193 0.337502 0.406462 O\n0.206194 0.662499 0.593538 O\n0.939451 0.010738 0.149776 O\n0.706193 0.931040 0.593538 O\n0.548288 0.691545 0.265794 O\n0.439452 0.989264 0.850224 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Mg-O",
"density": 4.504179599531302,
"density_atomic": 0.10750401732470673,
"volume": 223.24747109226666,
"volume_molar": 5.601782063465254,
"formula_full": "Mg6 Co4 O14",
"formula_reduced": "Mg3Co2O7",
"formula_anonymous": "A2B3C7",
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"spacegroup": 36
},
{
"id": "jvasp-42308",
"created_at": "2022-09-04T14:35:57.247966Z",
"updated_at": "2022-09-04T14:35:57.247983Z",
"structure_string": "Li2 Co4 O7 F1\n1.0\n5.676525 -0.043210 -0.040545\n-2.786244 4.945775 0.040799\n-2.858036 -1.618659 4.671944\nLi Co O F\n2 4 7 1\ndirect\n0.496200 0.500352 -0.003447 Li\n0.751410 0.115732 0.867127 Li\n0.249185 0.885110 0.134293 Co\n0.985448 0.997038 0.492241 Co\n0.495183 0.506792 0.492234 Co\n0.007564 0.498286 0.505841 Co\n0.024326 0.262795 0.287135 O\n0.466047 0.709463 0.713736 O\n0.004266 0.247684 0.713711 O\n-0.000162 0.751714 0.282545 O\n0.523187 0.749361 0.272562 O\n0.530829 0.282712 0.282552 O\n0.980542 0.739918 0.720467 O\n0.485964 0.253033 0.738994 F\n",
"nsites": 14,
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"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
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"density_atomic": 0.10750587698223475,
"volume": 130.2254387666033,
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"formula_full": "Li2 Co4 O7 F1",
"formula_reduced": "Li2Co4O7F",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
},
{
"id": "jvasp-103962",
"created_at": "2022-09-04T14:36:58.532589Z",
"updated_at": "2022-09-04T14:36:58.532614Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.551417 -0.113597 0.036432\n-0.367248 4.239989 -0.567799\n0.196468 -0.242186 8.086301\nCd H C O\n1 4 4 4\ndirect\n0.378527 0.679618 0.284364 Cd\n0.525681 0.992377 0.648300 H\n-0.030442 0.920271 0.697601 H\n0.608322 0.539768 0.838596 H\n0.072007 0.881216 0.920018 H\n0.978662 0.222186 0.522089 C\n0.807724 0.116979 0.681593 C\n0.796646 0.356682 0.837609 C\n0.909737 0.307230 0.988991 C\n0.908033 0.027981 0.383299 O\n0.200363 0.476963 0.526597 O\n0.100378 0.059307 0.013897 O\n0.866721 0.500633 0.132697 O\n",
"nsites": 13,
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"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 3.137573763866073,
"density_atomic": 0.10750632175534695,
"volume": 120.92312142893522,
"volume_molar": 5.60166198756631,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.9379772115384624,
"spacegroup": 1
},
{
"id": "jvasp-112194",
"created_at": "2022-09-04T14:38:44.152619Z",
"updated_at": "2022-09-04T14:38:44.152646Z",
"structure_string": "H28 C42\n1.0\n6.701431 -0.022408 -1.823377\n-0.924837 8.273341 -0.190036\n-0.012935 -0.170394 11.760911\nH C\n28 42\ndirect\n0.361665 0.054531 0.932132 H\n0.890842 0.140972 0.915095 H\n0.109157 0.859028 0.084904 H\n0.211571 0.129391 0.064261 H\n0.788428 0.870609 0.935738 H\n0.702379 0.698263 0.748284 H\n0.068807 0.492362 0.287225 H\n0.931192 0.507638 0.712775 H\n0.582173 0.422551 0.322458 H\n0.417826 0.577449 0.677541 H\n0.687890 0.522926 0.533353 H\n0.312109 0.477074 0.466646 H\n0.933665 0.772391 0.597725 H\n0.066333 0.227609 0.402274 H\n0.297619 0.301737 0.251715 H\n0.930718 0.083724 0.551394 H\n0.069280 0.916276 0.448605 H\n0.638334 0.945469 0.067868 H\n0.270247 0.818605 0.786009 H\n0.395328 0.822718 0.605790 H\n0.604670 0.177282 0.394209 H\n0.729752 0.181395 0.213991 H\n0.381791 0.936712 0.423484 H\n0.705470 0.299724 0.721875 H\n0.294529 0.700277 0.278124 H\n0.038308 0.184986 0.761416 H\n0.961691 0.815014 0.238584 H\n0.618208 0.063288 0.576515 H\n0.312370 0.468172 0.649515 C\n0.710258 0.537991 0.141906 C\n0.687629 0.531828 0.350484 C\n0.601956 0.330359 0.930100 C\n0.398043 0.669641 0.069900 C\n0.471950 0.446242 0.945435 C\n0.528048 0.553758 0.054564 C\n0.289741 0.462009 0.858093 C\n0.154996 0.565880 0.881093 C\n0.892265 0.787555 0.921427 C\n0.969102 0.581271 0.795545 C\n0.030897 0.418729 0.204455 C\n0.841788 0.687528 0.814960 C\n0.158210 0.312473 0.185039 C\n0.107734 0.212445 0.078572 C\n0.070704 0.780235 0.004466 C\n0.929295 0.219765 0.995533 C\n0.747576 0.588748 0.469128 C\n0.845002 0.434120 0.118906 C\n0.252422 0.411252 0.530871 C\n0.437018 0.925673 0.671018 C\n0.115007 0.272354 0.494834 C\n0.538919 0.194098 0.836635 C\n0.461079 0.805903 0.163364 C\n0.418043 0.056509 0.854039 C\n0.581956 0.943491 0.145961 C\n0.366333 0.923479 0.771641 C\n0.633665 0.076521 0.228359 C\n0.208840 0.670252 0.988523 C\n0.562981 0.074327 0.328981 C\n0.884991 0.727646 0.505166 C\n0.560470 0.060946 0.653966 C\n0.610675 0.193885 0.735996 C\n0.389323 0.806115 0.264003 C\n0.238073 0.387196 0.734330 C\n0.761926 0.612804 0.265669 C\n0.098775 0.248915 0.696919 C\n0.901224 0.751085 0.303080 C\n0.038410 0.191915 0.578531 C\n0.961588 0.808085 0.421468 C\n0.439528 0.939054 0.346033 C\n0.791158 0.329748 0.011477 C\n",
"nsites": 70,
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],
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"density": 1.3584635530489,
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"volume": 651.1195672109259,
"volume_molar": 5.601619550477823,
"formula_full": "H28 C42",
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"spacegroup": 2
},
{
"id": "jvasp-8800",
"created_at": "2022-09-04T14:36:31.885984Z",
"updated_at": "2022-09-04T14:36:31.886018Z",
"structure_string": "H4 N1 Cl1\n1.0\n3.821406 -0.000000 0.000000\n-0.000000 3.821406 0.000000\n0.000000 -0.000000 3.821406\nH N Cl\n4 1 1\ndirect\n0.157862 0.157862 0.842139 H\n0.157862 0.842139 0.157862 H\n0.842139 0.157862 0.157862 H\n0.842139 0.842139 0.842139 H\n0.000000 0.000000 0.000000 N\n0.500001 0.500001 0.500001 Cl\n",
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"elements": [
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],
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"volume": 55.804541400519994,
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},
{
"id": "jvasp-117326",
"created_at": "2022-09-04T14:38:26.624324Z",
"updated_at": "2022-09-04T14:38:26.624347Z",
"structure_string": "Al10 O16\n1.0\n5.602651 0.000000 0.000000\n-2.801326 4.852038 0.000000\n0.000000 -0.000000 8.895058\nAl O\n10 16\ndirect\n0.837591 0.162409 0.868549 Al\n0.333333 0.666667 0.054691 Al\n0.666666 0.333333 0.149439 Al\n0.333333 0.666667 0.649439 Al\n0.675183 0.837592 0.368549 Al\n0.666666 0.333333 0.554691 Al\n0.162408 0.837592 0.368549 Al\n0.324817 0.162409 0.868549 Al\n0.837591 0.675183 0.868549 Al\n0.162408 0.324817 0.368549 Al\n0.659970 0.829985 0.759150 O\n0.829984 0.659971 0.259149 O\n0.829985 0.170015 0.259149 O\n0.340029 0.170015 0.259149 O\n0.170015 0.340030 0.759150 O\n0.170015 0.829985 0.759150 O\n0.974208 0.487105 0.999597 O\n0.487104 0.512895 0.499597 O\n0.512895 0.487105 0.999597 O\n0.025791 0.512895 0.499597 O\n0.487104 0.974209 0.499597 O\n0.666666 0.333333 0.758685 O\n0.000000 0.000000 0.973352 O\n0.000000 0.000000 0.473352 O\n0.512895 0.025791 0.999597 O\n0.333333 0.666667 0.258685 O\n",
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],
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"formula_full": "Al10 O16",
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"spacegroup": 186
},
{
"id": "jvasp-44764",
"created_at": "2022-09-04T14:38:07.257198Z",
"updated_at": "2022-09-04T14:38:07.257224Z",
"structure_string": "Li1 Fe3 O4\n1.0\n3.002839 -0.005243 -0.005152\n0.008285 5.101921 0.017663\n0.010945 1.546971 4.861729\nLi Fe O\n1 3 4\ndirect\n0.510360 0.500566 -0.000116 Li\n0.010556 0.000577 0.999873 Fe\n0.510639 0.000576 0.499878 Fe\n0.010553 0.500582 0.499875 Fe\n0.010655 0.245748 0.254713 O\n0.510573 0.255917 0.755219 O\n0.510584 0.745234 0.244532 O\n0.010583 0.755396 0.745046 O\n",
"nsites": 8,
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],
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"density_atomic": 0.10752504243868805,
"volume": 74.40127265759219,
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"formula_full": "Li1 Fe3 O4",
"formula_reduced": "LiFe3O4",
"formula_anonymous": "AB3C4",
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"spacegroup": 65
},
{
"id": "jvasp-45798",
"created_at": "2022-09-04T14:38:03.379815Z",
"updated_at": "2022-09-04T14:38:03.379836Z",
"structure_string": "Li3 Mn3 Fe2 O10\n1.0\n4.951991 -0.016887 0.021820\n0.789052 4.977116 -0.024929\n2.386367 1.997711 6.787453\nLi Mn Fe O\n3 3 2 10\ndirect\n0.221515 0.501213 0.572683 Li\n0.500000 -0.000000 0.500000 Li\n0.778486 0.498788 0.427316 Li\n-0.000000 0.500000 -0.000000 Mn\n0.686767 0.005775 0.108370 Mn\n0.313233 0.994225 0.891630 Mn\n0.105907 -0.000282 0.310571 Fe\n0.894094 0.000281 0.689429 Fe\n0.875212 0.775508 0.538226 O\n0.784481 0.237370 0.236871 O\n0.547388 0.211608 0.662677 O\n0.452612 0.788392 0.337322 O\n0.036078 0.778570 0.140442 O\n0.124789 0.224492 0.461773 O\n0.346080 0.213836 0.055877 O\n0.653921 0.786165 0.944122 O\n0.215519 0.762630 0.763128 O\n0.963922 0.221430 0.859557 O\n",
"nsites": 18,
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],
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"density": 4.5364058908879965,
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"volume": 167.4011605034533,
"volume_molar": 5.600629732995267,
"formula_full": "Li3 Mn3 Fe2 O10",
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},
{
"id": "jvasp-101532",
"created_at": "2022-09-04T14:36:40.658473Z",
"updated_at": "2022-09-04T14:36:40.658484Z",
"structure_string": "Al2 Cu2 O6\n1.0\n4.349835 0.000335 2.975860\n1.569924 4.056649 2.975860\n0.000488 0.000335 5.270371\nAl Cu O\n2 2 6\ndirect\n0.349924 0.349923 0.349924 Al\n0.650077 0.650075 0.650077 Al\n0.148069 0.148069 0.148069 Cu\n0.851932 0.851929 0.851931 Cu\n0.944967 0.264992 0.553870 O\n0.446131 0.055033 0.735007 O\n0.735007 0.446129 0.055035 O\n0.264994 0.553869 0.944965 O\n0.553871 0.944964 0.264994 O\n0.055034 0.735006 0.446130 O\n",
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],
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"formula_full": "Al2 Cu2 O6",
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},
{
"id": "jvasp-116273",
"created_at": "2022-09-04T14:38:41.504384Z",
"updated_at": "2022-09-04T14:38:41.504409Z",
"structure_string": "Li1 H2\n1.0\n4.446406 0.000000 0.014345\n0.000000 2.715440 0.000000\n-0.005973 0.000000 2.310419\nLi H\n1 2\ndirect\n0.466663 0.000000 0.133198 Li\n-0.125702 0.000000 -0.366582 H\n0.059040 0.000000 0.633385 H\n",
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"elements": [
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],
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"volume": 27.89611316765748,
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"spacegroup": 47
}
]
}