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{
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"results": [
{
"id": "jvasp-119147",
"created_at": "2022-09-04T14:38:51.954677Z",
"updated_at": "2022-09-04T14:38:51.954703Z",
"structure_string": "Sr12 Sn4 N3\n1.0\n5.233800 -0.000000 0.000000\n0.000000 5.233800 0.000000\n-0.000000 -0.000000 20.985161\nSr Sn N\n12 4 3\ndirect\n0.500000 0.500000 0.864987 Sr\n-0.000000 0.500000 0.746090 Sr\n-0.000000 0.500000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.746090 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.253910 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 0.622999 Sr\n0.500000 0.500000 0.377001 Sr\n0.500000 0.500000 0.135013 Sr\n0.500000 0.000000 0.253910 Sr\n0.000000 0.000000 0.882391 Sn\n0.000000 0.000000 0.117609 Sn\n0.000000 0.000000 0.375041 Sn\n0.000000 0.000000 0.624959 Sn\n0.500000 0.500000 0.500000 N\n0.500000 0.500000 0.249218 N\n0.500000 0.500000 0.750782 N\n",
"nsites": 19,
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"volume": 574.8394315220528,
"volume_molar": 18.219810373811487,
"formula_full": "Sr12 Sn4 N3",
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{
"id": "jvasp-112505",
"created_at": "2022-09-04T14:38:41.486362Z",
"updated_at": "2022-09-04T14:38:41.486380Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.893887 -0.060699 -0.899082\n-0.936718 4.731274 -0.855835\n0.063562 0.135654 9.878676\nLi Mn Co O\n8 2 4 14\ndirect\n0.427427 0.706236 0.921386 Li\n0.570996 0.289382 0.074107 Li\n0.286079 0.142212 0.775786 Li\n0.148530 0.575033 0.630769 Li\n0.003784 0.989911 0.498920 Li\n0.856553 0.437837 0.369694 Li\n0.708928 0.864916 0.230471 Li\n0.434073 0.716807 0.434367 Li\n0.997572 0.998237 0.997636 Mn\n0.146851 0.574987 0.150486 Mn\n0.714570 0.856081 0.711375 Co\n0.857685 0.427583 0.855808 Co\n0.284206 0.143652 0.287541 Co\n0.570661 0.284303 0.568797 Co\n0.617564 0.091471 0.394470 O\n0.668616 0.074552 0.890707 O\n0.807327 0.647098 0.030340 O\n0.532252 0.503323 0.746012 O\n0.388137 0.941533 0.612596 O\n0.233891 0.334436 0.459886 O\n0.075444 0.785692 0.308390 O\n0.945086 0.216739 0.170880 O\n0.191853 0.352269 0.967840 O\n0.331647 0.922309 0.107841 O\n0.051856 0.783377 0.828026 O\n0.901441 0.211855 0.684986 O\n0.778139 0.638896 0.547968 O\n0.468818 0.489245 0.242914 O\n",
"nsites": 28,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.530429428485026,
"density_atomic": 0.12220220020827458,
"volume": 229.1284441055756,
"volume_molar": 4.928013366155602,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.554892395812808,
"spacegroup": 1
},
{
"id": "jvasp-65683",
"created_at": "2022-09-04T14:36:00.433085Z",
"updated_at": "2022-09-04T14:36:00.433109Z",
"structure_string": "Ba1 Na2 Hg1\n1.0\n4.183602 0.000000 0.000000\n0.000000 4.183602 0.000000\n0.000000 0.000000 8.038561\nBa Na Hg\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.185411 Na\n0.000000 0.000000 0.814589 Na\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Na",
"Hg"
],
"chemical_system": "Ba-Hg-Na",
"density": 4.530897715422767,
"density_atomic": 0.028430268137573367,
"volume": 140.69512044853388,
"volume_molar": 21.182145489655635,
"formula_full": "Ba1 Na2 Hg1",
"formula_reduced": "BaNa2Hg",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.250000000003638e-05,
"spacegroup": 123
},
{
"id": "jvasp-8170",
"created_at": "2022-09-04T14:37:05.969367Z",
"updated_at": "2022-09-04T14:37:05.969387Z",
"structure_string": "Rb4 Te4\n1.0\n4.869587 0.000000 0.000000\n0.000000 5.785928 0.000000\n0.000000 -0.000000 11.085864\nRb Te\n4 4\ndirect\n0.500000 0.670650 0.865951 Rb\n0.500000 0.329350 0.134048 Rb\n0.500000 0.170650 0.634048 Rb\n0.500000 0.829351 0.365951 Rb\n0.000000 0.145945 0.894536 Te\n0.000000 0.854055 0.105463 Te\n0.000000 0.645945 0.605463 Te\n0.000000 0.354055 0.394537 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Rb",
"Te"
],
"chemical_system": "Rb-Te",
"density": 4.530980673094086,
"density_atomic": 0.0256126954928353,
"volume": 312.3451025386164,
"volume_molar": 23.512327164802265,
"formula_full": "Rb4 Te4",
"formula_reduced": "RbTe",
"formula_anonymous": "AB",
"energy_above_hull": 0.0110594416666667,
"spacegroup": 55
},
{
"id": "jvasp-66170",
"created_at": "2022-09-04T14:35:51.790587Z",
"updated_at": "2022-09-04T14:35:51.790614Z",
"structure_string": "Ba1 Y1 Te1\n1.0\n0.000000 4.017306 4.017306\n4.017306 0.000000 4.017306\n4.017306 4.017306 0.000000\nBa Y Te\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500001 0.500001 0.500001 Y\n0.000000 0.000000 0.000000 Te\n",
"nsites": 3,
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"elements": [
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"Y",
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],
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"density": 4.531192492863551,
"density_atomic": 0.02313590641353077,
"volume": 129.66857430947613,
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"formula_full": "Ba1 Y1 Te1",
"formula_reduced": "BaYTe",
"formula_anonymous": "ABC",
"energy_above_hull": 1.0931397288888889,
"spacegroup": 216
},
{
"id": "jvasp-117133",
"created_at": "2022-09-04T14:38:46.328056Z",
"updated_at": "2022-09-04T14:38:46.328074Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n4.975504 0.035632 2.907328\n1.685363 4.681502 2.907328\n0.050315 0.035632 5.762435\nLi Mn Fe O\n2 3 1 8\ndirect\n0.878782 0.878783 0.878787 Li\n0.503539 0.503539 0.503541 Li\n0.993390 0.501007 0.501010 Mn\n0.501007 0.993390 0.501010 Mn\n0.501007 0.501007 0.993394 Mn\n0.119168 0.119168 0.119168 Fe\n0.738561 0.738562 0.738565 O\n0.748864 0.748864 0.285272 O\n0.748864 0.285270 0.748867 O\n0.285270 0.748864 0.748867 O\n0.728440 0.249018 0.249020 O\n0.249018 0.728440 0.249020 O\n0.249018 0.249018 0.728442 O\n0.255059 0.255059 0.255060 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.531233226991242,
"density_atomic": 0.10537651087101237,
"volume": 132.85693257709872,
"volume_molar": 5.714879635150843,
"formula_full": "Li2 Mn3 Fe1 O8",
"formula_reduced": "Li2Mn3FeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.119149658866995,
"spacegroup": 160
},
{
"id": "jvasp-12543",
"created_at": "2022-09-04T14:38:36.002490Z",
"updated_at": "2022-09-04T14:38:36.002517Z",
"structure_string": "K2 Sn4 Br10\n1.0\n7.456998 -0.000000 -3.733558\n-1.869311 7.218898 -3.733558\n-0.032801 -0.042377 9.248159\nK Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 K\n0.750000 0.750000 0.500000 K\n0.170853 0.670853 -0.000000 Sn\n0.829148 0.329148 -0.000000 Sn\n0.670853 0.829148 -0.000000 Sn\n0.329148 0.170852 -0.000000 Sn\n0.798950 0.298950 0.279656 Br\n0.201050 0.701050 0.720343 Br\n0.480708 0.980708 0.279656 Br\n0.519293 0.019292 0.720343 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 -0.000000 Br\n0.701051 0.519292 0.720343 Br\n0.298950 0.480708 0.279656 Br\n0.019292 0.201050 0.720343 Br\n0.980708 0.798950 0.279656 Br\n",
"nsites": 16,
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"elements": [
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"Sn",
"Br"
],
"chemical_system": "Br-K-Sn",
"density": 4.5313072882592405,
"density_atomic": 0.03229186313987388,
"volume": 495.48085629792155,
"volume_molar": 18.64909662819635,
"formula_full": "K2 Sn4 Br10",
"formula_reduced": "KSn2Br5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.0077725949999999,
"spacegroup": 140
},
{
"id": "jvasp-32786",
"created_at": "2022-09-04T14:38:29.358106Z",
"updated_at": "2022-09-04T14:38:29.358121Z",
"structure_string": "Sb4 Br12\n1.0\n6.727004 -0.000000 0.000000\n-0.000000 8.029006 0.000000\n0.000000 0.000000 9.809923\nSb Br\n4 12\ndirect\n0.477409 0.479537 0.250000 Sb\n0.977409 0.020463 0.750000 Sb\n0.522591 0.520464 0.750000 Sb\n0.022591 -0.020463 0.250000 Sb\n0.643252 0.313431 0.935722 Br\n0.653919 0.064232 0.250000 Br\n0.143252 0.186569 0.064278 Br\n0.143252 0.186569 0.435722 Br\n0.153920 0.435769 0.750000 Br\n0.346080 0.935769 0.750000 Br\n0.356748 0.686570 0.064278 Br\n0.856747 0.813431 0.935722 Br\n0.356748 0.686570 0.435722 Br\n0.856747 0.813431 0.564278 Br\n0.643252 0.313431 0.564278 Br\n0.846080 0.564232 0.250000 Br\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Br-Sb",
"density": 4.531423826838439,
"density_atomic": 0.03019749484094967,
"volume": 529.8452763804437,
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"formula_full": "Sb4 Br12",
"formula_reduced": "SbBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.18811460375,
"spacegroup": 62
},
{
"id": "jvasp-64737",
"created_at": "2022-09-04T14:37:51.581626Z",
"updated_at": "2022-09-04T14:37:51.581659Z",
"structure_string": "Ba4 Cr1 Cd1\n1.0\n0.000000 5.075694 5.075694\n5.075694 0.000000 5.075694\n5.075694 5.075694 -0.000000\nBa Cr Cd\n4 1 1\ndirect\n0.125559 0.624813 0.624813 Ba\n0.624813 0.624813 0.624813 Ba\n0.624813 0.125559 0.624813 Ba\n0.624813 0.624813 0.125559 Ba\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.531663896244966,
"density_atomic": 0.02294219461207547,
"volume": 261.5268548389848,
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"formula_full": "Ba4 Cr1 Cd1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-44667",
"created_at": "2022-09-04T14:38:06.268892Z",
"updated_at": "2022-09-04T14:38:06.268901Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n-0.020623 4.039537 4.039537\n4.039537 -0.020623 4.039537\n4.039537 4.039537 -0.020623\nLi Mn Fe O\n2 3 1 8\ndirect\n0.123681 0.123681 0.123681 Li\n0.876320 0.876320 0.876320 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.500001 0.500001 Fe\n0.261455 0.261455 0.261455 O\n0.712160 0.261579 0.261579 O\n0.261579 0.712160 0.261579 O\n0.261579 0.261579 0.712160 O\n0.738423 0.738423 0.287842 O\n0.738423 0.287842 0.738423 O\n0.287842 0.738423 0.738423 O\n0.738546 0.738546 0.738546 O\n",
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"density_atomic": 0.10538775899160416,
"volume": 132.84275264943557,
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"formula_full": "Li2 Mn3 Fe1 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-60751",
"created_at": "2022-09-04T14:35:57.012944Z",
"updated_at": "2022-09-04T14:35:57.012966Z",
"structure_string": "P4 W2 O16\n1.0\n4.918943 0.000000 -1.673803\n-0.491085 6.797925 -1.443191\n0.038258 0.006007 8.177187\nP W O\n4 2 16\ndirect\n0.659457 0.613724 0.318916 P\n0.662648 0.046369 0.325296 P\n0.340542 0.386276 0.681085 P\n0.337351 0.953631 0.674704 P\n0.900230 0.705581 0.800462 W\n0.099769 0.294419 0.199538 W\n0.240953 0.881050 0.481909 O\n0.851532 0.501209 0.229034 O\n0.757600 0.640611 0.515203 O\n0.242399 0.359389 0.484797 O\n0.013088 0.754038 0.026177 O\n0.759045 0.118950 0.518092 O\n0.623519 0.892211 0.777850 O\n0.377501 0.501209 0.229034 O\n0.148467 0.498791 0.770966 O\n0.622498 0.498791 0.770966 O\n0.845670 0.107789 0.222150 O\n0.373248 0.187547 0.746497 O\n0.154329 0.892211 0.777850 O\n0.376480 0.107789 0.222150 O\n0.626751 0.812453 0.253504 O\n-0.013089 0.245961 -0.026177 O\n",
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"formula_full": "P4 W2 O16",
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},
{
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"created_at": "2022-09-04T14:38:48.557782Z",
"updated_at": "2022-09-04T14:38:48.557801Z",
"structure_string": "Sc1 Ag3 S2\n1.0\n4.078168 2.354531 2.751855\n-4.078168 2.354531 2.751855\n0.000000 -4.709062 2.751855\nSc Ag S\n1 3 2\ndirect\n0.500001 0.500001 0.500002 Sc\n0.000000 0.500000 0.000001 Ag\n0.000001 0.000001 0.500000 Ag\n0.500000 0.000000 0.000001 Ag\n0.792305 0.792305 0.792306 S\n0.207698 0.207698 0.207698 S\n",
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],
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"volume": 158.54272634219058,
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"formula_full": "Sc1 Ag3 S2",
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"formula_anonymous": "AB2C3",
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"spacegroup": 166
}
]
}