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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density&page=1195",
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"results": [
{
"id": "jvasp-56267",
"created_at": "2022-09-04T14:37:40.190070Z",
"updated_at": "2022-09-04T14:37:40.190080Z",
"structure_string": "Ca3 Zn2 Cu2 P4\n1.0\n2.025100 -3.507576 -0.000000\n2.025100 3.507576 0.000000\n0.000000 -0.000000 14.622553\nCa Zn Cu P\n3 2 2 4\ndirect\n0.000000 0.000000 0.732655 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.267345 Ca\n0.333333 0.666667 0.436779 Zn\n0.666667 0.333333 0.563221 Zn\n0.333333 0.666667 0.865112 Cu\n0.666667 0.333333 0.134888 Cu\n0.333333 0.666667 0.133735 P\n0.666667 0.333333 0.866265 P\n0.333333 0.666667 0.611801 P\n0.666667 0.333333 0.388198 P\n",
"nsites": 11,
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"formula_full": "Ca3 Zn2 Cu2 P4",
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{
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"created_at": "2022-09-04T14:35:43.010558Z",
"updated_at": "2022-09-04T14:35:43.010585Z",
"structure_string": "Sr2 Be1 Sb1\n1.0\n3.752900 0.000000 0.000000\n0.000000 3.752900 0.000000\n0.000000 0.000000 8.990290\nSr Be Sb\n2 1 1\ndirect\n0.000000 0.000000 0.928182 Sr\n0.500000 0.500000 0.323841 Sr\n0.000000 0.000000 0.568184 Be\n0.500000 0.500000 0.679794 Sb\n",
"nsites": 4,
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"elements": [
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],
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"volume": 126.62156754083888,
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"formula_full": "Sr2 Be1 Sb1",
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{
"id": "jvasp-35972",
"created_at": "2022-09-04T14:37:15.057201Z",
"updated_at": "2022-09-04T14:37:15.057230Z",
"structure_string": "Li1 Sn1 S2\n1.0\n-1.907015 -3.303047 -0.000000\n-3.814030 0.000000 -0.000000\n-1.907015 -1.101016 -6.233321\nLi Sn S\n1 1 2\ndirect\n0.500001 0.499998 0.500000 Li\n0.000000 0.000000 0.000000 Sn\n0.754296 0.754291 0.737119 S\n0.245707 0.245705 0.262881 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sn",
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],
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"density": 4.013132301931357,
"density_atomic": 0.05093797085922252,
"volume": 78.52688147030467,
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"formula_full": "Li1 Sn1 S2",
"formula_reduced": "LiSnS2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-121964",
"created_at": "2022-09-04T14:38:54.089980Z",
"updated_at": "2022-09-04T14:38:54.090006Z",
"structure_string": "Ba1 Mn2 P2 O9\n1.0\n5.088396 0.022610 0.472033\n2.675231 4.328443 0.472033\n-0.168567 -0.094472 8.515679\nBa Mn P O\n1 2 2 9\ndirect\n0.906743 0.093257 -0.000000 Ba\n0.256858 0.450763 0.616998 Mn\n0.549237 0.743141 0.383002 Mn\n0.226794 0.444327 0.254087 P\n0.555673 0.773206 0.745912 P\n0.581875 0.418125 0.500000 O\n0.039404 0.533009 0.417486 O\n0.466991 0.960595 0.582514 O\n0.359777 0.658427 0.215473 O\n0.341573 0.640223 0.784526 O\n0.999680 0.511523 0.128724 O\n0.488476 0.000322 0.871276 O\n0.897357 0.498434 0.741251 O\n0.501567 0.102643 0.258748 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"P",
"O"
],
"chemical_system": "Ba-Mn-O-P",
"density": 4.013329593707822,
"density_atomic": 0.07467003730311512,
"volume": 187.49153617224644,
"volume_molar": 8.065003015270714,
"formula_full": "Ba1 Mn2 P2 O9",
"formula_reduced": "BaMn2P2O9",
"formula_anonymous": "AB2C2D9",
"energy_above_hull": 2.9996716394827585,
"spacegroup": 5
},
{
"id": "jvasp-29441",
"created_at": "2022-09-04T14:37:58.790441Z",
"updated_at": "2022-09-04T14:37:58.790458Z",
"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n6.041147 0.000000 1.723344\n3.020574 8.907436 0.861672\n-0.190088 0.000000 12.116587\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.035630 -0.000000 -0.000000 Cd\n0.474105 0.685701 0.378656 Hg\n0.852760 0.685701 0.621344 Hg\n0.159805 0.314300 0.378656 Hg\n0.538461 0.314300 0.621344 Hg\n0.933429 0.736423 0.854755 C\n0.788183 0.736423 0.145244 C\n0.524608 0.263577 0.145245 C\n0.259626 -0.000000 0.228591 C\n0.488217 -0.000000 0.771409 C\n0.669852 0.263577 0.854755 C\n0.257747 0.385668 0.175348 S\n0.658757 -0.000000 0.642852 S\n0.301609 -0.000000 0.357148 S\n0.433096 0.385668 0.824652 S\n0.643414 0.614333 0.175348 S\n0.818763 0.614333 0.824652 S\n0.061211 0.307597 0.599449 Br\n0.368809 0.692403 0.599448 Br\n0.660660 0.307597 0.400551 Br\n0.968257 0.692403 0.400551 Br\n0.232623 -0.000000 0.136316 N\n0.015838 0.820210 0.879082 N\n0.836047 0.179791 0.879082 N\n0.715130 0.179791 0.120917 N\n0.368939 -0.000000 0.863684 N\n0.894920 0.820210 0.120917 N\n",
"nsites": 27,
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"elements": [
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"Hg",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-Hg-N-S",
"density": 4.013338309655217,
"density_atomic": 0.041226081885737224,
"volume": 654.9252018378455,
"volume_molar": 14.60759908421821,
"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
"formula_reduced": "CdHg4C6S6(Br2N3)2",
"formula_anonymous": "AB4C4D6E6F6",
"energy_above_hull": 3.304246817407408,
"spacegroup": 42
},
{
"id": "jvasp-109125",
"created_at": "2022-09-04T14:38:10.204106Z",
"updated_at": "2022-09-04T14:38:10.204128Z",
"structure_string": "Zn1 Ga1 P1 S1\n1.0\n3.706157 0.002453 5.599429\n1.687050 3.299920 5.599429\n0.004006 0.002453 6.714849\nZn Ga P S\n1 1 1 1\ndirect\n0.001775 0.001775 0.001775 Zn\n0.498840 0.498838 0.498838 Ga\n0.125862 0.125861 0.125861 P\n0.623527 0.623525 0.623526 S\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"P",
"S"
],
"chemical_system": "Ga-P-S-Zn",
"density": 4.013382208120578,
"density_atomic": 0.0487844974615056,
"volume": 81.99326032119694,
"volume_molar": 12.34437387563927,
"formula_full": "Zn1 Ga1 P1 S1",
"formula_reduced": "ZnGaPS",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.55038455625,
"spacegroup": 160
},
{
"id": "jvasp-50160",
"created_at": "2022-09-04T14:36:30.977404Z",
"updated_at": "2022-09-04T14:36:30.977428Z",
"structure_string": "Rb4 O2\n1.0\n0.000000 4.766619 -0.069314\n4.798710 0.000000 0.000000\n0.000000 -0.099212 -6.760631\nRb O\n4 2\ndirect\n0.250022 0.749855 -0.000360 Rb\n0.249994 0.750121 0.499958 Rb\n0.750007 0.250121 0.500041 Rb\n0.749979 0.249855 0.000359 Rb\n0.249969 0.250025 0.749986 O\n0.750031 0.750025 0.250013 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Rb",
"O"
],
"chemical_system": "O-Rb",
"density": 4.013792074290347,
"density_atomic": 0.03879148505272213,
"volume": 154.67311941899888,
"volume_molar": 15.524388282158343,
"formula_full": "Rb4 O2",
"formula_reduced": "Rb2O",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0082966666666667,
"spacegroup": 225
},
{
"id": "jvasp-64402",
"created_at": "2022-09-04T14:36:10.183558Z",
"updated_at": "2022-09-04T14:36:10.183584Z",
"structure_string": "Ba4 Mg1 Ga1\n1.0\n-0.000000 5.105393 5.105393\n5.105393 0.000000 5.105393\n5.105393 5.105393 -0.000000\nBa Mg Ga\n4 1 1\ndirect\n0.127063 0.624312 0.624312 Ba\n0.624312 0.624312 0.624312 Ba\n0.624312 0.127063 0.624312 Ba\n0.624312 0.624312 0.127063 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Ga\n",
"nsites": 6,
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"elements": [
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"Mg",
"Ga"
],
"chemical_system": "Ba-Ga-Mg",
"density": 4.013926544167238,
"density_atomic": 0.022544142399270935,
"volume": 266.1445218778443,
"volume_molar": 26.712662887521297,
"formula_full": "Ba4 Mg1 Ga1",
"formula_reduced": "Ba4MgGa",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-106460",
"created_at": "2022-09-04T14:36:48.177660Z",
"updated_at": "2022-09-04T14:36:48.177687Z",
"structure_string": "Rb2 Na1 Bi1 Br6\n1.0\n6.947088 -0.000000 4.010903\n2.315696 6.549777 4.010903\n-0.000000 -0.000000 8.021806\nRb Na Bi Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.749025 0.250975 0.250975 Br\n0.250975 0.250975 0.749025 Br\n0.250975 0.749025 0.749025 Br\n0.250975 0.749025 0.250974 Br\n0.749025 0.250975 0.749025 Br\n0.749026 0.749025 0.250974 Br\n",
"nsites": 10,
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"elements": [
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"Bi",
"Br"
],
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"density": 4.0140110248646526,
"density_atomic": 0.027396717479005715,
"volume": 365.00723152921756,
"volume_molar": 21.981249266868584,
"formula_full": "Rb2 Na1 Bi1 Br6",
"formula_reduced": "Rb2NaBiBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109505",
"created_at": "2022-09-04T14:38:16.897673Z",
"updated_at": "2022-09-04T14:38:16.897698Z",
"structure_string": "Ca1 Ac1 Mg2\n1.0\n4.931784 -0.000000 2.847367\n1.643928 4.649730 2.847367\n-0.000000 -0.000000 5.694733\nCa Ac Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ac\n0.750000 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
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"elements": [
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"Ac",
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],
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"density": 4.014227871519386,
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"volume": 130.58856488343952,
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"formula_full": "Ca1 Ac1 Mg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-9456",
"created_at": "2022-09-04T14:38:10.161008Z",
"updated_at": "2022-09-04T14:38:10.161017Z",
"structure_string": "Ca4 Fe4 O8\n1.0\n3.150037 -0.160274 -0.011030\n0.394923 7.739083 0.127375\n0.066986 0.704746 8.671549\nCa Fe O\n4 4 8\ndirect\n0.749974 0.708912 0.963930 Ca\n0.250027 0.291089 0.036071 Ca\n0.749878 0.924774 0.283243 Ca\n0.250123 0.075227 0.716758 Ca\n0.750087 0.423183 0.717914 Fe\n0.249921 0.691261 0.638710 Fe\n0.750079 0.308740 0.361291 Fe\n0.249914 0.576818 0.282087 Fe\n0.749983 0.469351 0.163941 O\n0.750027 0.256625 0.573819 O\n0.249974 0.743375 0.426182 O\n0.250018 0.530650 0.836060 O\n0.750089 0.195753 0.882363 O\n0.750097 0.846336 0.713054 O\n0.249912 0.804248 0.117638 O\n0.249904 0.153665 0.286947 O\n",
"nsites": 16,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.014235469334619,
"density_atomic": 0.07559084080577934,
"volume": 211.6658556703964,
"volume_molar": 7.9667598558310715,
"formula_full": "Ca4 Fe4 O8",
"formula_reduced": "CaFeO2",
"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-96504",
"created_at": "2022-09-04T14:35:46.806579Z",
"updated_at": "2022-09-04T14:35:46.806596Z",
"structure_string": "Rb1 Ta1 P2 O8\n1.0\n5.050105 -0.023563 0.265079\n2.311766 4.489974 0.265079\n0.048045 0.029148 8.308713\nRb Ta P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Ta\n0.638881 0.638879 0.706766 P\n0.361122 0.361121 0.293234 P\n0.319209 0.319209 0.122950 O\n0.776678 0.303687 0.663064 O\n0.223324 0.696313 0.336935 O\n0.303688 0.776677 0.663064 O\n0.696315 0.223324 0.336935 O\n0.680793 0.680792 0.877050 O\n0.218527 0.218526 0.421090 O\n0.781476 0.781474 0.578910 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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],
"chemical_system": "O-P-Rb-Ta",
"density": 4.0143569079016705,
"density_atomic": 0.06356851673611319,
"volume": 188.7726915166925,
"volume_molar": 9.473464332979834,
"formula_full": "Rb1 Ta1 P2 O8",
"formula_reduced": "RbTa(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.9384715166666666,
"spacegroup": 12
}
]
}