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{
"id": "jvasp-103940",
"created_at": "2022-09-04T14:36:51.748268Z",
"updated_at": "2022-09-04T14:36:51.748278Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.430871 0.003373 -1.560805\n-0.597716 5.623625 -1.682741\n-0.032265 -0.019033 6.977235\nMg H C O\n2 4 6 8\ndirect\n0.522574 0.482781 0.185362 Mg\n0.030327 0.982790 0.185360 Mg\n0.847332 0.511885 0.715282 H\n0.937631 0.812336 0.694732 H\n0.124640 0.312323 0.694720 H\n0.235547 0.011894 0.715283 H\n0.171621 0.826060 0.698703 C\n0.894630 0.326050 0.698702 C\n0.400785 0.789520 0.896471 C\n0.183348 0.699819 0.479697 C\n0.663879 0.199817 0.479698 C\n0.863226 0.289518 0.896478 C\n0.406677 0.110598 0.454532 O\n0.743969 0.213605 0.321745 O\n0.415356 0.610591 0.454527 O\n0.610955 0.319531 0.920292 O\n0.676872 0.819533 0.920272 O\n0.097308 0.243844 0.038475 O\n0.308700 0.743837 0.038478 O\n0.945315 0.713605 0.321745 O\n",
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"formula_full": "Mg2 H4 C6 O8",
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"formula_anonymous": "AB2C3D4",
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"spacegroup": 9
},
{
"id": "jvasp-103938",
"created_at": "2022-09-04T14:36:44.728857Z",
"updated_at": "2022-09-04T14:36:44.728871Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.144319 0.068919 1.199124\n0.255448 5.856466 0.356202\n0.198852 0.075296 7.628614\nMg H C O\n2 4 6 8\ndirect\n-0.008317 0.827526 0.441237 Mg\n-0.015584 0.797724 0.013001 Mg\n0.195552 0.298055 0.427522 H\n0.237109 0.269913 0.710067 H\n0.585713 0.393610 0.416651 H\n0.230082 0.314985 0.936906 H\n0.389907 0.309338 0.795158 C\n0.444080 0.317789 0.338621 C\n0.654293 0.119869 0.776802 C\n0.509046 0.546987 0.724818 C\n0.443242 0.496068 0.185311 C\n0.616088 0.086621 0.297284 C\n0.174507 0.620706 0.208665 O\n0.695013 0.529591 0.053570 O\n0.785038 0.564259 0.603348 O\n0.466185 0.907200 0.370931 O\n0.684878 0.021226 0.924829 O\n0.921800 0.063131 0.211402 O\n0.829199 0.071806 0.616062 O\n0.314453 0.717429 0.781979 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.286252473630291,
"density_atomic": 0.10896771675965218,
"volume": 183.5405989474257,
"volume_molar": 5.526536610180526,
"formula_full": "Mg2 H4 C6 O8",
"formula_reduced": "MgH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.713805305,
"spacegroup": 1
},
{
"id": "jvasp-103941",
"created_at": "2022-09-04T14:36:50.883609Z",
"updated_at": "2022-09-04T14:36:50.883632Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.593207 -0.190341 1.130152\n-0.293051 5.854484 1.670779\n0.014021 -0.034117 7.148473\nMg H C O\n2 4 6 8\ndirect\n0.336093 0.142048 0.596092 Mg\n0.064401 0.212487 0.115880 Mg\n0.455521 0.677339 0.650010 H\n0.298896 0.834765 0.031764 H\n0.792987 0.601517 0.534481 H\n0.622159 0.694397 0.060965 H\n0.425002 0.757558 0.138609 C\n0.669771 0.636879 0.673443 C\n0.527298 0.927327 0.233390 C\n0.246078 0.546713 0.289189 C\n0.626100 0.411232 0.836509 C\n0.829243 0.851262 0.684378 C\n0.392944 0.278036 0.857659 O\n0.802343 0.359402 0.942144 O\n0.319662 0.463387 0.451438 O\n0.722210 0.039826 0.623368 O\n0.792707 0.936918 0.235286 O\n0.068433 0.849416 0.736952 O\n0.342949 0.054889 0.306388 O\n0.040448 0.459840 0.239343 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.1854565184962684,
"density_atomic": 0.10416356445528209,
"volume": 192.00571816631808,
"volume_molar": 5.781427307612282,
"formula_full": "Mg2 H4 C6 O8",
"formula_reduced": "MgH2C3O4",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 1
},
{
"id": "jvasp-97933",
"created_at": "2022-09-04T14:36:04.528356Z",
"updated_at": "2022-09-04T14:36:04.528384Z",
"structure_string": "Mg4 H24 Br8 N8\n1.0\n5.904854 0.000000 0.000000\n0.000000 11.815269 0.000000\n-0.000000 0.000000 7.944611\nMg H Br N\n4 24 8 8\ndirect\n0.497778 0.499913 0.250000 Mg\n0.997778 0.000087 0.250000 Mg\n0.502221 0.500087 0.750000 Mg\n0.002221 -0.000087 0.750000 Mg\n0.759747 0.816541 0.147682 H\n0.259747 0.683459 0.352318 H\n0.240252 0.183459 0.647682 H\n0.740252 0.316541 0.852318 H\n0.240252 0.183459 0.852318 H\n0.740252 0.316541 0.647682 H\n0.259747 0.683459 0.147682 H\n0.417116 0.101661 0.750000 H\n0.917115 0.398339 0.750000 H\n0.582884 0.898339 0.250000 H\n0.082884 0.601661 0.250000 H\n0.759747 0.816541 0.352318 H\n0.868646 0.384232 0.352422 H\n0.631353 0.884232 0.647578 H\n0.131354 0.615768 0.852422 H\n0.631353 0.884232 0.852422 H\n0.131354 0.615768 0.647578 H\n0.368646 0.115768 0.352422 H\n0.868646 0.384232 0.147578 H\n0.792160 0.794331 0.750000 H\n0.292160 0.705669 0.750000 H\n0.207839 0.205669 0.250000 H\n0.707839 0.294331 0.250000 H\n0.368646 0.115768 0.147578 H\n0.275358 0.385415 0.001853 Br\n0.775357 0.114585 0.498146 Br\n0.724642 0.614585 0.501853 Br\n0.224642 0.885415 0.998146 Br\n0.275358 0.385415 0.498146 Br\n0.224642 0.885415 0.501853 Br\n0.775357 0.114585 0.001853 Br\n0.724642 0.614585 0.998146 Br\n0.753300 0.369409 0.750000 N\n0.763293 0.376591 0.250000 N\n0.263293 0.123409 0.250000 N\n0.236706 0.623409 0.750000 N\n0.736706 0.876591 0.750000 N\n0.246699 0.630591 0.250000 N\n0.746699 0.869409 0.250000 N\n0.253300 0.130591 0.750000 N\n",
"nsites": 44,
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"elements": [
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"H",
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"N"
],
"chemical_system": "Br-H-Mg-N",
"density": 2.614488569909031,
"density_atomic": 0.07938295503777074,
"volume": 554.2751586793994,
"volume_molar": 7.586188693951543,
"formula_full": "Mg4 H24 Br8 N8",
"formula_reduced": "MgH6(BrN)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.650500341818182,
"spacegroup": 62
},
{
"id": "jvasp-30761",
"created_at": "2022-09-04T14:37:57.089699Z",
"updated_at": "2022-09-04T14:37:57.089721Z",
"structure_string": "Mg2 Ge4 W2 O12\n1.0\n4.912577 -0.327746 0.743434\n0.481891 7.589628 1.607857\n-0.875216 0.979134 7.661279\nMg Ge W O\n2 4 2 12\ndirect\n0.750000 0.387111 0.612889 Mg\n0.250000 0.612888 0.387112 Mg\n0.688325 0.426831 0.197302 Ge\n0.811675 0.802697 0.573169 Ge\n0.311674 0.573168 0.802698 Ge\n0.188325 0.197302 0.426831 Ge\n0.750000 0.895629 0.104371 W\n0.249999 0.104370 0.895629 W\n0.541311 0.961516 0.857833 O\n0.958689 0.142167 0.038483 O\n0.555539 0.676416 0.182137 O\n0.944461 0.817863 0.323584 O\n0.444461 0.323583 0.817863 O\n0.014979 0.569613 0.652329 O\n0.985020 0.430386 0.347671 O\n0.514979 0.652328 0.569614 O\n0.041311 0.857832 0.961517 O\n0.485020 0.347671 0.430387 O\n0.055539 0.182136 0.676416 O\n0.458689 0.038483 0.142167 O\n",
"nsites": 20,
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"elements": [
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"Ge",
"W",
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],
"chemical_system": "Ge-Mg-O-W",
"density": 5.2393748491093435,
"density_atomic": 0.07020638724957025,
"volume": 284.874365189934,
"volume_molar": 8.577767630447134,
"formula_full": "Mg2 Ge4 W2 O12",
"formula_reduced": "MgGe2WO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.5717181950000003,
"spacegroup": 15
},
{
"id": "jvasp-63281",
"created_at": "2022-09-04T14:36:11.228364Z",
"updated_at": "2022-09-04T14:36:11.228382Z",
"structure_string": "Mg4 Ge2 B4 Rh10\n1.0\n9.402870 -0.000000 0.000000\n0.000000 9.402870 -0.000000\n0.000000 -0.000000 2.932757\nMg Ge B Rh\n4 2 4 10\ndirect\n0.825620 0.325620 0.000000 Mg\n0.174380 0.674380 0.000000 Mg\n0.325620 0.174380 0.000000 Mg\n0.674380 0.825620 0.000000 Mg\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.125131 0.374869 0.000000 B\n0.874869 0.625131 0.000000 B\n0.625131 0.125131 0.000000 B\n0.374869 0.874869 0.000000 B\n0.500000 0.000000 0.500001 Rh\n0.072863 0.213247 0.500001 Rh\n0.927137 0.786753 0.500001 Rh\n0.213247 0.927137 0.500001 Rh\n0.786753 0.072863 0.500001 Rh\n0.572863 0.286753 0.500001 Rh\n0.427137 0.713247 0.500001 Rh\n0.713247 0.572863 0.500001 Rh\n0.286753 0.427137 0.500001 Rh\n0.000000 0.500000 0.500001 Rh\n",
"nsites": 20,
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"elements": [
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],
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"density": 8.419988899444093,
"density_atomic": 0.07713172639713424,
"volume": 259.29667251351816,
"volume_molar": 7.807605302380147,
"formula_full": "Mg4 Ge2 B4 Rh10",
"formula_reduced": "Mg2GeB2Rh5",
"formula_anonymous": "AB2C2D5",
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"spacegroup": 127
},
{
"id": "jvasp-98377",
"created_at": "2022-09-04T14:36:14.832808Z",
"updated_at": "2022-09-04T14:36:14.832826Z",
"structure_string": "Mg4 Ge2 B4 Rh10\n1.0\n2.929302 0.000000 0.000000\n-0.000000 9.392835 0.000000\n0.000000 0.000000 9.392835\nMg Ge B Rh\n4 2 4 10\ndirect\n0.000000 0.674429 0.174429 Mg\n0.000000 0.825570 0.674429 Mg\n0.000000 0.174429 0.325571 Mg\n0.000000 0.325571 0.825570 Mg\n0.000000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.874856 0.374856 B\n0.000000 0.625143 0.874856 B\n0.000000 0.374856 0.125144 B\n0.000000 0.125144 0.625143 B\n0.500000 0.213034 0.072888 Rh\n0.500000 0.427112 0.286966 Rh\n0.500000 0.572887 0.713034 Rh\n0.500000 0.286966 0.572887 Rh\n0.500000 0.713034 0.427112 Rh\n0.500000 0.786966 0.927112 Rh\n0.500000 0.072888 0.786966 Rh\n0.500000 0.927112 0.213034 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.07738779292208954,
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"formula_full": "Mg4 Ge2 B4 Rh10",
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},
{
"id": "jvasp-117240",
"created_at": "2022-09-04T14:38:49.871465Z",
"updated_at": "2022-09-04T14:38:49.871494Z",
"structure_string": "Mg2 Ga2 Mo2 S8\n1.0\n6.396804 0.000128 3.668107\n2.010174 5.938516 3.906019\n0.017665 0.303875 7.380215\nMg Ga Mo S\n2 2 2 8\ndirect\n0.861795 0.888204 0.888185 Mg\n0.109670 0.140287 0.140294 Mg\n0.504052 0.486924 0.486924 Ga\n0.022137 0.486917 0.486917 Ga\n0.497546 0.551992 -0.047083 Mo\n0.497548 -0.047087 0.551998 Mo\n0.780852 0.729821 0.729841 S\n0.273916 0.222548 0.729648 S\n0.273883 0.729651 0.222571 S\n0.707834 0.261726 0.261742 S\n0.721310 0.298212 0.759198 S\n0.259483 0.729861 0.729829 S\n0.268680 0.261733 0.261722 S\n0.721291 0.759219 0.298213 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.84848178233746,
"density_atomic": 0.050980018444256085,
"volume": 274.61739770275386,
"volume_molar": 11.812747315077745,
"formula_full": "Mg2 Ga2 Mo2 S8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 44
},
{
"id": "jvasp-100943",
"created_at": "2022-09-04T14:36:36.442598Z",
"updated_at": "2022-09-04T14:36:36.442633Z",
"structure_string": "Mg1 Ga1 Cu3 Se4\n1.0\n5.812886 -0.000000 0.000000\n0.000000 5.812886 0.000000\n-0.000000 -0.000000 5.812886\nMg Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.246350 0.246350 0.246350 Se\n0.753651 0.753651 0.246350 Se\n0.246350 0.753651 0.753651 Se\n0.753651 0.246350 0.753651 Se\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.07681141231788,
"density_atomic": 0.04582126681959269,
"volume": 196.41534651223773,
"volume_molar": 13.142676268009676,
"formula_full": "Mg1 Ga1 Cu3 Se4",
"formula_reduced": "MgGaCu3Se4",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.3577329101851853,
"spacegroup": 215
},
{
"id": "jvasp-9895",
"created_at": "2022-09-04T14:38:33.530261Z",
"updated_at": "2022-09-04T14:38:33.530278Z",
"structure_string": "Mg2 Fe1 W1 O6\n1.0\n5.163219 -0.011782 -0.005711\n-2.571347 4.477563 0.008696\n-2.579818 -1.490964 4.659351\nMg Fe W O\n2 1 1 6\ndirect\n0.428095 0.704553 0.134628 Mg\n0.428391 0.204695 0.635071 Mg\n-0.001281 0.489885 0.490562 Fe\n0.017310 -0.000823 0.018458 W\n0.192915 0.902702 0.822105 O\n0.918407 0.103990 0.305678 O\n0.548896 0.627201 0.822121 O\n0.917418 0.271234 0.822121 O\n0.199713 0.795468 0.305675 O\n0.508224 0.385275 0.305669 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.933008548069766,
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"volume": 107.55603628213473,
"volume_molar": 6.477175900786825,
"formula_full": "Mg2 Fe1 W1 O6",
"formula_reduced": "Mg2FeWO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.65149846,
"spacegroup": 146
},
{
"id": "jvasp-21353",
"created_at": "2022-09-04T14:37:09.067486Z",
"updated_at": "2022-09-04T14:37:09.067505Z",
"structure_string": "Mg2 Fe2 Si4 O12\n1.0\n4.896522 -0.148769 0.849474\n0.979578 6.425005 0.551901\n-0.250319 0.010258 6.517829\nMg Fe Si O\n2 2 4 12\ndirect\n0.750000 0.273908 0.726092 Mg\n0.250001 0.726093 0.273908 Mg\n0.249999 0.081508 0.918493 Fe\n0.749999 0.918494 0.081506 Fe\n0.285621 0.208848 0.396038 Si\n0.214378 0.603963 0.791152 Si\n0.785621 0.396038 0.208848 Si\n0.714378 0.791153 0.603961 Si\n0.650430 0.969797 0.772107 O\n0.849569 0.227891 0.030203 O\n0.629406 0.619009 0.146284 O\n0.870593 0.853717 0.380991 O\n0.370593 0.380991 0.853716 O\n-0.086558 0.584875 0.703620 O\n0.086557 0.415126 0.296380 O\n0.413443 0.703621 0.584875 O\n0.349568 0.030204 0.227892 O\n0.586558 0.296381 0.415124 O\n0.129407 0.146283 0.619008 O\n0.150431 0.772109 0.969796 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.7206256456267996,
"density_atomic": 0.09644620403367783,
"volume": 207.36948851834796,
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"formula_full": "Mg2 Fe2 Si4 O12",
"formula_reduced": "MgFe(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-9509",
"created_at": "2022-09-04T14:37:17.962236Z",
"updated_at": "2022-09-04T14:37:17.962262Z",
"structure_string": "Mg2 Fe2 Si2 O10\n1.0\n5.015743 -0.288344 0.107276\n-1.486464 5.163625 -0.059771\n-1.448185 -2.234944 6.155539\nMg Fe Si O\n2 2 2 10\ndirect\n0.363851 0.215928 0.779175 Mg\n0.644651 0.773924 0.249921 Mg\n0.004249 0.494920 0.514557 Fe\n0.004253 0.494923 0.014557 Fe\n0.700083 0.817515 0.757848 Si\n0.308417 0.172333 0.271262 Si\n0.703064 0.632164 0.920914 O\n0.990778 0.850864 0.668321 O\n0.305433 0.357681 0.108195 O\n0.017717 0.138981 0.360787 O\n0.597804 0.291359 0.487150 O\n0.304802 0.865653 0.134503 O\n0.410694 0.698486 0.541964 O\n0.703694 0.124192 0.894609 O\n0.898485 0.549451 0.263918 O\n0.110013 0.440393 0.765195 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.10174872940339567,
"volume": 157.25012089896455,
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"formula_full": "Mg2 Fe2 Si2 O10",
"formula_reduced": "MgFeSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.29657758125,
"spacegroup": 2
}
]
}