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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1542",
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"results": [
{
"id": "jvasp-93164",
"created_at": "2022-09-04T14:35:55.641931Z",
"updated_at": "2022-09-04T14:35:55.641952Z",
"structure_string": "Na1 Li1 Mg6\n1.0\n6.518276 0.058733 0.000000\n-3.208274 5.556893 0.000000\n0.000000 0.000000 5.171181\nNa Li Mg\n1 1 6\ndirect\n0.162594 0.831295 0.250000 Na\n0.165604 0.332801 0.250000 Li\n0.662339 0.331179 0.250000 Mg\n0.662339 0.831158 0.250000 Mg\n0.337347 0.174937 0.750000 Mg\n0.337347 0.662409 0.750000 Mg\n0.842318 0.171159 0.750000 Mg\n0.830115 0.665057 0.750000 Mg\n",
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{
"id": "jvasp-48337",
"created_at": "2022-09-04T14:35:47.636254Z",
"updated_at": "2022-09-04T14:35:47.636284Z",
"structure_string": "Li2 Mn4 O4 F6\n1.0\n3.770927 -0.000833 0.002661\n-1.884215 4.809833 -0.072340\n-0.007566 -0.254889 10.385426\nLi Mn O F\n2 4 4 6\ndirect\n0.135885 0.274362 0.043149 Li\n0.863365 0.729265 0.956234 Li\n0.139321 0.281247 0.452116 Mn\n0.178888 0.360317 0.756270 Mn\n0.820365 0.643323 0.243117 Mn\n0.859887 0.722389 0.547272 Mn\n0.048546 0.099658 0.610770 O\n0.680203 0.363007 0.442497 O\n0.319013 0.640632 0.556896 O\n0.950675 0.903979 0.388618 O\n0.033781 0.070223 0.878456 F\n0.696708 0.395975 0.084527 F\n0.235485 0.473560 0.277602 F\n0.763752 0.530082 0.721788 F\n0.302542 0.607653 0.914863 F\n0.965583 0.933416 0.120932 F\n",
"nsites": 16,
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"volume": 188.28150958425746,
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"formula_full": "Li2 Mn4 O4 F6",
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"formula_anonymous": "AB2C2D3",
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{
"id": "jvasp-22548",
"created_at": "2022-09-04T14:37:31.409835Z",
"updated_at": "2022-09-04T14:37:31.409857Z",
"structure_string": "Rb2 N2 O6\n1.0\n9.149218 -0.699444 -0.699444\n4.224887 4.224887 -0.000000\n4.224887 -0.000000 4.224887\nRb N O\n2 2 6\ndirect\n0.250000 0.500001 0.500001 Rb\n0.750000 0.500001 0.500001 Rb\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.000000 N\n-0.000000 0.212215 0.000000 O\n-0.000000 0.000000 0.787786 O\n0.500000 0.000000 0.212215 O\n0.500000 0.787787 0.000000 O\n0.500000 0.212215 0.787787 O\n-0.000000 0.787786 0.212215 O\n",
"nsites": 10,
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"elements": [
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"N",
"O"
],
"chemical_system": "N-O-Rb",
"density": 2.6012736631280178,
"density_atomic": 0.053112325739107374,
"volume": 188.28021294192462,
"volume_molar": 11.338499446590436,
"formula_full": "Rb2 N2 O6",
"formula_reduced": "RbNO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.23592475,
"spacegroup": 167
},
{
"id": "jvasp-12852",
"created_at": "2022-09-04T14:38:28.202929Z",
"updated_at": "2022-09-04T14:38:28.202952Z",
"structure_string": "Tl1 Cu6 S4\n1.0\n3.886449 0.000000 -0.624779\n-0.100438 3.885151 -0.624779\n0.010544 0.010820 12.465852\nTl Cu S\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Tl\n0.249999 0.750000 0.500000 Cu\n0.372020 0.872021 0.744043 Cu\n0.627978 0.127978 0.255957 Cu\n0.127978 0.627978 0.255957 Cu\n0.872021 0.372021 0.744043 Cu\n0.750000 0.250000 0.500000 Cu\n0.420445 0.420446 0.840893 S\n0.193979 0.193980 0.387959 S\n0.806020 0.806020 0.612041 S\n0.579554 0.579554 0.159107 S\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-S-Tl",
"density": 6.296426767835027,
"density_atomic": 0.058423641332349216,
"volume": 188.2799453978794,
"volume_molar": 10.307712122464947,
"formula_full": "Tl1 Cu6 S4",
"formula_reduced": "Tl(Cu3S2)2",
"formula_anonymous": "AB4C6",
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"spacegroup": 139
},
{
"id": "jvasp-9207",
"created_at": "2022-09-04T14:37:14.283627Z",
"updated_at": "2022-09-04T14:37:14.283646Z",
"structure_string": "Ca4 Fe4 O8\n1.0\n-3.263694 0.023108 -0.024718\n0.035408 7.740005 0.023734\n-0.046424 -2.475272 -7.460279\nCa Fe O\n4 4 8\ndirect\n0.754266 0.215842 0.057706 Ca\n0.269754 0.812367 0.922213 Ca\n0.274696 0.079185 0.674249 Ca\n0.749335 0.949017 0.305666 Ca\n0.247080 0.576969 0.184981 Fe\n0.207809 0.355751 0.436385 Fe\n0.816237 0.672448 0.543547 Fe\n0.777011 0.451247 0.794933 Fe\n0.310002 0.568277 0.669052 O\n0.246185 0.805069 0.428370 O\n0.777856 0.223125 0.551542 O\n0.714096 0.459927 0.310873 O\n0.768351 0.679994 0.057455 O\n0.250592 0.081091 0.181569 O\n0.255663 0.348207 0.922459 O\n0.773431 0.947109 0.798342 O\n",
"nsites": 16,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.5132714785041355,
"density_atomic": 0.08498803531857084,
"volume": 188.26179402812738,
"volume_molar": 7.085868896046941,
"formula_full": "Ca4 Fe4 O8",
"formula_reduced": "CaFeO2",
"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-10660",
"created_at": "2022-09-04T14:37:10.126981Z",
"updated_at": "2022-09-04T14:37:10.127000Z",
"structure_string": "P8 Ir4\n1.0\n0.000000 5.823352 -0.001189\n5.858481 0.000000 0.000000\n0.000000 -2.153317 -5.517756\nP Ir\n8 4\ndirect\n0.842180 0.118820 0.130047 P\n0.157819 0.618820 0.369954 P\n0.157819 0.881180 0.869954 P\n0.842180 0.381180 0.630047 P\n0.665742 0.623600 0.811981 P\n0.334258 0.123600 0.688020 P\n0.334258 0.376400 0.188020 P\n0.665742 0.876400 0.311981 P\n0.728450 0.500920 0.208999 Ir\n0.271549 0.000920 0.291001 Ir\n0.271549 0.499079 0.791002 Ir\n0.728450 0.999079 0.709000 Ir\n",
"nsites": 12,
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"elements": [
"P",
"Ir"
],
"chemical_system": "Ir-P",
"density": 8.96744780307659,
"density_atomic": 0.06374205821117153,
"volume": 188.25874684254958,
"volume_molar": 9.447672273225328,
"formula_full": "P8 Ir4",
"formula_reduced": "P2Ir",
"formula_anonymous": "AB2",
"energy_above_hull": 2.8917407000000006,
"spacegroup": 14
},
{
"id": "jvasp-30173",
"created_at": "2022-09-04T14:37:14.279860Z",
"updated_at": "2022-09-04T14:37:14.279884Z",
"structure_string": "Sb4 O4 F4\n1.0\n5.500918 0.000000 0.751333\n0.000000 6.438356 0.000000\n-0.191251 0.000000 5.289340\nSb O F\n4 4 4\ndirect\n0.266897 0.529827 0.702161 Sb\n0.266897 0.970174 0.202161 Sb\n0.733104 0.029826 0.797838 Sb\n0.733104 0.470174 0.297838 Sb\n0.419548 0.852757 0.862636 O\n0.419548 0.647244 0.362636 O\n0.580452 0.352756 0.637363 O\n0.580452 0.147244 0.137363 O\n0.100213 0.186160 0.965978 F\n0.100213 0.313840 0.465978 F\n0.899788 0.686160 0.534022 F\n0.899788 0.813840 0.034022 F\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "F-O-Sb",
"density": 5.530789229704689,
"density_atomic": 0.06374264742187429,
"volume": 188.25700665645732,
"volume_molar": 9.447584942845358,
"formula_full": "Sb4 O4 F4",
"formula_reduced": "SbOF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.5178066275000002,
"spacegroup": 14
},
{
"id": "jvasp-119114",
"created_at": "2022-09-04T14:38:51.069302Z",
"updated_at": "2022-09-04T14:38:51.069329Z",
"structure_string": "Ba2 Y1 Cu2 Hg1 O7\n1.0\n3.862894 0.000000 0.000000\n0.000000 3.862894 0.000000\n-0.000000 -0.000000 12.615968\nBa Y Cu Hg O\n2 1 2 1 7\ndirect\n0.499999 0.499999 0.204000 Ba\n0.499999 0.499999 0.796001 Ba\n0.499999 0.499999 0.500000 Y\n0.000000 0.000000 0.367224 Cu\n0.000000 0.000000 0.632776 Cu\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.168800 O\n0.000000 0.000000 0.831200 O\n-0.000000 0.499999 0.387333 O\n-0.000000 0.499999 0.612667 O\n0.499999 0.000000 0.387333 O\n0.499999 0.000000 0.612667 O\n0.499999 0.499999 -0.000000 O\n",
"nsites": 13,
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"Y",
"Cu",
"Hg",
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],
"chemical_system": "Ba-Cu-Hg-O-Y",
"density": 7.085116464754626,
"density_atomic": 0.06905532785525954,
"volume": 188.2548443944556,
"volume_molar": 8.720747474579296,
"formula_full": "Ba2 Y1 Cu2 Hg1 O7",
"formula_reduced": "Ba2YCu2HgO7",
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"spacegroup": 123
},
{
"id": "jvasp-105680",
"created_at": "2022-09-04T14:36:04.895449Z",
"updated_at": "2022-09-04T14:36:04.895467Z",
"structure_string": "Rb2 Na1 Pr1 F6\n1.0\n5.571222 0.000000 3.216546\n1.857074 5.252599 3.216546\n-0.000000 0.000000 6.433093\nRb Na Pr F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.750001 Rb\n0.499999 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Pr\n0.251914 0.251914 0.748086 F\n0.251913 0.748086 0.748086 F\n0.748085 0.748086 0.251915 F\n0.251913 0.748086 0.251915 F\n0.748086 0.251914 0.748086 F\n0.748086 0.251914 0.251915 F\n",
"nsites": 10,
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"density": 3.958950623038611,
"density_atomic": 0.05311968109956378,
"volume": 188.25414221250134,
"volume_molar": 11.336929430567409,
"formula_full": "Rb2 Na1 Pr1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-13087",
"created_at": "2022-09-04T14:36:59.566231Z",
"updated_at": "2022-09-04T14:36:59.566259Z",
"structure_string": "Si4 C2 N8\n1.0\n4.599168 0.000000 -1.629013\n0.000000 5.490048 0.000000\n0.046795 0.000000 7.439004\nSi C N\n4 2 8\ndirect\n0.232220 0.595833 0.596298 Si\n0.635920 0.404167 0.403702 Si\n0.732220 0.904167 0.596299 Si\n0.135920 0.095833 0.403702 Si\n0.485637 0.500000 0.000000 C\n0.985637 0.000000 0.000000 C\n0.405777 0.524317 0.828828 N\n0.576949 0.475683 0.171173 N\n0.360549 0.874665 0.545597 N\n0.814952 0.125335 0.454403 N\n0.860550 0.625336 0.545597 N\n0.314952 0.374665 0.454403 N\n0.076949 0.024317 0.171172 N\n0.905777 0.975683 0.828828 N\n",
"nsites": 14,
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],
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"density": 2.1912586219488746,
"density_atomic": 0.07436888383041433,
"volume": 188.25077477194137,
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"formula_full": "Si4 C2 N8",
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},
{
"id": "jvasp-3774",
"created_at": "2022-09-04T14:35:54.951306Z",
"updated_at": "2022-09-04T14:35:54.951339Z",
"structure_string": "K2 Mg1 Cl4\n1.0\n4.704148 0.000000 -1.421800\n-0.429730 4.684479 -1.421800\n0.012473 0.013669 8.534207\nK Mg Cl\n2 1 4\ndirect\n0.642120 0.642120 0.284239 K\n0.357880 0.357880 0.715761 K\n0.000000 0.000000 0.000000 Mg\n0.838754 0.838755 0.677510 Cl\n0.161246 0.161246 0.322491 Cl\n0.000000 0.500000 0.000000 Cl\n0.500000 -0.000000 0.000000 Cl\n",
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],
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"volume": 188.2467532248062,
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"formula_full": "K2 Mg1 Cl4",
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"spacegroup": 139
},
{
"id": "jvasp-54857",
"created_at": "2022-09-04T14:37:55.055105Z",
"updated_at": "2022-09-04T14:37:55.055130Z",
"structure_string": "Al10 Mo2\n1.0\n4.788703 -0.004126 7.886826\n2.203749 4.251493 7.886826\n-0.006793 -0.004126 9.226791\nAl Mo\n10 2\ndirect\n0.330519 0.330517 0.330519 Al\n0.750000 0.402674 0.097326 Al\n0.250001 0.597323 0.902676 Al\n0.169482 0.169481 0.169482 Al\n0.597325 0.902674 0.250001 Al\n0.669482 0.669480 0.669483 Al\n0.402676 0.097323 0.750001 Al\n0.830519 0.830516 0.830520 Al\n0.902676 0.249998 0.597326 Al\n0.097325 0.749999 0.402676 Al\n0.500001 0.499999 0.500001 Mo\n0.000000 0.000000 0.000000 Mo\n",
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],
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"volume": 188.24551358608477,
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"formula_full": "Al10 Mo2",
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"spacegroup": 167
}
]
}