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{
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"results": [
{
"id": "jvasp-20921",
"created_at": "2022-09-04T14:38:34.905712Z",
"updated_at": "2022-09-04T14:38:34.905739Z",
"structure_string": "Rb2 Fe4 S6\n1.0\n5.160601 0.000000 0.000000\n-0.000000 6.947192 -1.399395\n0.000000 -0.012196 7.086722\nRb Fe S\n2 4 6\ndirect\n0.250000 0.327819 0.672180 Rb\n0.750000 0.672180 0.327820 Rb\n0.000000 0.857818 0.857819 Fe\n0.000000 0.142181 0.142181 Fe\n0.500000 0.142181 0.142181 Fe\n0.500000 0.857818 0.857819 Fe\n0.750000 0.167930 0.383806 S\n0.250000 0.832069 0.616194 S\n0.250000 0.383806 0.167931 S\n0.750000 0.616193 0.832070 S\n0.750000 0.110774 0.889225 S\n0.250000 0.889225 0.110775 S\n",
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"density": 3.8358792632092618,
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"volume": 253.98285570070192,
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"formula_full": "Rb2 Fe4 S6",
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{
"id": "jvasp-116500",
"created_at": "2022-09-04T14:38:41.892349Z",
"updated_at": "2022-09-04T14:38:41.892376Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n4.528735 -0.007413 2.184483\n3.647866 2.683759 2.184483\n0.057758 0.018905 8.792746\nLi Mn Co O\n3 2 1 6\ndirect\n0.331849 0.331852 0.848544 Li\n-0.000001 0.000001 0.500000 Li\n0.668149 0.668151 0.151456 Li\n0.672535 0.672539 0.680818 Mn\n0.327462 0.327464 0.319182 Mn\n0.000000 0.000000 0.000000 Co\n0.347437 0.347438 0.066851 O\n0.016671 0.016673 0.765957 O\n0.674009 0.674012 0.403980 O\n0.325989 0.325991 0.596020 O\n0.983326 0.983330 0.234043 O\n0.652561 0.652565 0.933148 O\n",
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],
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"density_atomic": 0.11243411572347974,
"volume": 106.72917132654628,
"volume_molar": 5.356150774388481,
"formula_full": "Li3 Mn2 Co1 O6",
"formula_reduced": "Li3Mn2CoO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.7208096985632184,
"spacegroup": 12
},
{
"id": "jvasp-20839",
"created_at": "2022-09-04T14:38:34.920329Z",
"updated_at": "2022-09-04T14:38:34.920356Z",
"structure_string": "Li4 C2 O6\n1.0\n4.556439 0.001817 1.749069\n1.819666 4.177315 1.749069\n0.024026 0.015747 6.106865\nLi C O\n4 2 6\ndirect\n0.639862 0.751450 0.167229 Li\n0.248551 0.360139 0.332771 Li\n0.360140 0.248551 0.832771 Li\n0.751451 0.639861 0.667229 Li\n0.068757 0.931244 0.750000 C\n0.931245 0.068756 0.250000 C\n0.325753 0.674248 0.750000 O\n0.674249 0.325752 0.250000 O\n0.084553 0.209341 0.688816 O\n0.790661 0.915448 0.811184 O\n0.915449 0.790659 0.311184 O\n0.209341 0.084552 0.188816 O\n",
"nsites": 12,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 2.1161322417416666,
"density_atomic": 0.10347942356322577,
"volume": 115.965083557583,
"volume_molar": 5.819650470241053,
"formula_full": "Li4 C2 O6",
"formula_reduced": "Li2CO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.37064675,
"spacegroup": 15
},
{
"id": "jvasp-112693",
"created_at": "2022-09-04T14:38:43.375568Z",
"updated_at": "2022-09-04T14:38:43.375603Z",
"structure_string": "Ce1 Ho4 S7\n1.0\n6.560890 -0.001631 1.667977\n5.458732 3.639716 1.667977\n0.014111 0.004271 11.572100\nCe Ho S\n1 4 7\ndirect\n0.000000 0.000000 0.000000 Ce\n0.112438 0.112438 0.576816 Ho\n0.887560 0.887563 0.423184 Ho\n0.300408 0.300409 0.809338 Ho\n0.699590 0.699592 0.190662 Ho\n0.261195 0.261195 0.353879 S\n0.738804 0.738806 0.646121 S\n0.665674 0.665675 0.945735 S\n0.334325 0.334326 0.054265 S\n0.956049 0.956051 0.778823 S\n0.043950 0.043950 0.221177 S\n0.499999 0.500001 0.500000 S\n",
"nsites": 12,
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"elements": [
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"Ho",
"S"
],
"chemical_system": "Ce-Ho-S",
"density": 6.154824588416232,
"density_atomic": 0.04342341040082102,
"volume": 276.348630594273,
"volume_molar": 13.868419602266288,
"formula_full": "Ce1 Ho4 S7",
"formula_reduced": "CeHo4S7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 1.956231480555556,
"spacegroup": 12
},
{
"id": "jvasp-119115",
"created_at": "2022-09-04T14:38:34.930457Z",
"updated_at": "2022-09-04T14:38:34.930483Z",
"structure_string": "Zr4 Mn4 Ni4\n1.0\n4.982618 0.006124 0.000000\n-2.621228 4.237415 0.000000\n0.000000 -0.000000 7.970523\nZr Mn Ni\n4 4 4\ndirect\n0.334638 0.665360 0.189846 Zr\n0.665056 0.334943 0.310583 Zr\n0.665056 0.334943 0.689416 Zr\n0.334638 0.665360 0.810154 Zr\n0.006544 0.993454 0.241172 Mn\n0.006544 0.993454 0.758828 Mn\n0.824347 0.668849 -0.000000 Mn\n0.331149 0.175651 -0.000000 Mn\n0.824033 0.175966 -0.000000 Ni\n0.168657 0.329704 0.500000 Ni\n0.670295 0.831341 0.500000 Ni\n0.167607 0.832391 0.500000 Ni\n",
"nsites": 12,
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"elements": [
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"Mn",
"Ni"
],
"chemical_system": "Mn-Ni-Zr",
"density": 8.079437453228596,
"density_atomic": 0.07125342890706103,
"volume": 168.41294775655115,
"volume_molar": 8.451720643303977,
"formula_full": "Zr4 Mn4 Ni4",
"formula_reduced": "ZrMnNi",
"formula_anonymous": "ABC",
"energy_above_hull": 2.7290747137931035,
"spacegroup": 38
},
{
"id": "jvasp-12541",
"created_at": "2022-09-04T14:38:34.939180Z",
"updated_at": "2022-09-04T14:38:34.939194Z",
"structure_string": "Sb1 I3 Cl8\n1.0\n7.067991 0.232158 -0.211019\n-1.168214 6.915764 0.413357\n-0.728862 -0.294095 7.643235\nSb I Cl\n1 3 8\ndirect\n0.000000 0.500000 0.500001 Sb\n0.000000 0.000000 0.000000 I\n0.655767 0.769236 0.823311 I\n0.344234 0.230764 0.176690 I\n0.718928 0.289089 0.569050 Cl\n0.281073 0.710912 0.430951 Cl\n0.497428 0.753149 0.081922 Cl\n0.502573 0.246852 0.918079 Cl\n0.824562 0.785281 0.503893 Cl\n0.175439 0.214720 0.496108 Cl\n0.889082 0.463847 0.195259 Cl\n0.110919 0.536154 0.804742 Cl\n",
"nsites": 12,
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"elements": [
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"I",
"Cl"
],
"chemical_system": "Cl-I-Sb",
"density": 3.47784562116753,
"density_atomic": 0.03197172606808358,
"volume": 375.33162815314,
"volume_molar": 18.835832470151566,
"formula_full": "Sb1 I3 Cl8",
"formula_reduced": "SbI3Cl8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 0.1136681220833333,
"spacegroup": 2
},
{
"id": "jvasp-116733",
"created_at": "2022-09-04T14:38:44.864628Z",
"updated_at": "2022-09-04T14:38:44.864661Z",
"structure_string": "Ga4 Fe2 N6\n1.0\n5.581426 0.000461 0.000000\n-2.784828 4.829794 0.000000\n0.000000 -0.000000 5.229999\nGa Fe N\n4 2 6\ndirect\n0.333278 0.331603 0.493826 Ga\n0.666722 0.998325 0.493826 Ga\n0.666722 0.668396 0.993826 Ga\n0.333278 0.001674 0.993826 Ga\n-0.000000 0.663795 0.490906 Fe\n-0.000000 0.336204 0.990906 Fe\n0.334803 0.335460 0.870444 N\n0.665197 0.000658 0.870444 N\n0.665197 0.664539 0.370444 N\n0.334803 0.999342 0.370444 N\n-0.000000 0.672246 0.868557 N\n-0.000000 0.327753 0.368557 N\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Fe-Ga-N",
"density": 5.58986190013771,
"density_atomic": 0.0851108992454804,
"volume": 140.99251807208734,
"volume_molar": 7.075639916141282,
"formula_full": "Ga4 Fe2 N6",
"formula_reduced": "Ga2FeN3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.294658316666667,
"spacegroup": 36
},
{
"id": "jvasp-29175",
"created_at": "2022-09-04T14:38:34.979788Z",
"updated_at": "2022-09-04T14:38:34.979815Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.353544 -0.000002 0.000005\n-1.676773 2.904235 0.000009\n0.000061 0.000149 37.882285\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333357 0.666717 0.707742 Te\n0.333356 0.666709 0.607242 Te\n0.333316 0.666627 0.093934 Mo\n0.333318 0.666636 0.469611 W\n0.666679 0.333361 0.281809 W\n0.666688 0.333380 0.657595 W\n0.666641 0.333281 0.050206 Se\n0.666639 0.333280 0.425396 Se\n0.666649 0.333297 0.137878 Se\n0.666647 0.333293 0.513761 Se\n0.333359 0.666716 0.322066 S\n0.333348 0.666701 0.241510 S\n",
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"elements": [
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"W",
"Se",
"S"
],
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"density": 5.77269629651336,
"density_atomic": 0.03252441281524478,
"volume": 368.95362471771926,
"volume_molar": 18.515755516352673,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
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},
{
"id": "jvasp-57282",
"created_at": "2022-09-04T14:38:35.003436Z",
"updated_at": "2022-09-04T14:38:35.003461Z",
"structure_string": "Sn4 O8\n1.0\n3.558582 -0.000000 0.000000\n0.000000 5.298240 0.000000\n0.000000 0.000000 7.243222\nSn O\n4 8\ndirect\n0.250000 0.765778 0.584580 Sn\n0.750000 0.234222 0.415419 Sn\n0.750000 0.734222 0.084581 Sn\n0.250000 0.265778 0.915419 Sn\n0.750000 0.473452 0.865350 O\n0.750000 0.618340 0.387391 O\n0.250000 0.526548 0.134650 O\n0.250000 0.381660 0.612609 O\n0.250000 0.026548 0.365350 O\n0.250000 0.881660 0.887391 O\n0.750000 0.118340 0.112609 O\n0.750000 0.973452 0.634650 O\n",
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"elements": [
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],
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"density": 7.3300561187304,
"density_atomic": 0.08787004423288186,
"volume": 136.56531193038228,
"volume_molar": 6.853462761483912,
"formula_full": "Sn4 O8",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
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"spacegroup": 62
},
{
"id": "jvasp-111837",
"created_at": "2022-09-04T14:38:42.283593Z",
"updated_at": "2022-09-04T14:38:42.283619Z",
"structure_string": "Eu4 S8\n1.0\n3.957558 0.000000 0.000000\n0.000000 7.917352 0.004260\n0.000000 -0.000029 7.992918\nEu S\n4 8\ndirect\n0.286437 0.871035 0.275157 Eu\n0.786437 0.628965 0.724843 Eu\n0.713563 0.128965 0.724843 Eu\n0.213563 0.371035 0.275157 Eu\n0.836739 0.889380 0.002717 S\n0.336739 0.610619 0.997284 S\n0.163262 0.110620 0.997284 S\n0.663262 0.389380 0.002717 S\n0.260005 0.874696 0.631928 S\n0.760006 0.625304 0.368073 S\n0.739995 0.125304 0.368073 S\n0.239995 0.374696 0.631928 S\n",
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"density": 5.731115973034001,
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"volume": 250.44513546488062,
"volume_molar": 12.568465486889826,
"formula_full": "Eu4 S8",
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"spacegroup": 14
},
{
"id": "jvasp-27059",
"created_at": "2022-09-04T14:38:35.049112Z",
"updated_at": "2022-09-04T14:38:35.049137Z",
"structure_string": "Ho4 Co4 Si4\n1.0\n4.183350 -0.000000 0.000000\n0.000000 6.869319 0.000000\n0.000000 0.000000 6.863321\nHo Co Si\n4 4 4\ndirect\n0.250000 0.188106 0.982028 Ho\n0.750000 0.811894 0.017972 Ho\n0.250000 0.311894 0.482028 Ho\n0.750000 0.688106 0.517972 Ho\n0.250000 0.567901 0.148028 Co\n0.750000 0.432099 0.851972 Co\n0.250000 0.932100 0.648028 Co\n0.750000 0.067901 0.351972 Co\n0.250000 0.605353 0.804718 Si\n0.750000 0.394647 0.195282 Si\n0.250000 0.894647 0.304718 Si\n0.750000 0.105353 0.695281 Si\n",
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],
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"density": 8.484955246704093,
"density_atomic": 0.06084277986434376,
"volume": 197.22964707982496,
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"formula_full": "Ho4 Co4 Si4",
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-111849",
"created_at": "2022-09-04T14:38:42.340413Z",
"updated_at": "2022-09-04T14:38:42.340440Z",
"structure_string": "Al2 In4 N6\n1.0\n5.927412 -0.000449 -0.000000\n-2.950058 5.125835 0.000000\n0.000000 -0.000000 5.499476\nAl In N\n2 4 6\ndirect\n-0.000001 0.658745 0.489382 Al\n-0.000000 0.341254 0.989383 Al\n0.323843 0.335328 0.487493 In\n0.676156 0.011484 0.487493 In\n0.676155 0.664671 0.987493 In\n0.323843 0.988515 0.987493 In\n0.302002 0.332976 0.885230 N\n0.697997 0.030974 0.885230 N\n0.697997 0.667023 0.385230 N\n0.302001 0.969025 0.385230 N\n-0.000001 0.631595 0.837176 N\n-0.000000 0.368404 0.337175 N\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-In-N",
"density": 5.935967597333171,
"density_atomic": 0.07182061698158533,
"volume": 167.08294225705103,
"volume_molar": 8.384974973890944,
"formula_full": "Al2 In4 N6",
"formula_reduced": "AlIn2N3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.900788748333333,
"spacegroup": 36
}
]
}