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{
"id": "jvasp-90242",
"created_at": "2022-09-04T14:36:08.650839Z",
"updated_at": "2022-09-04T14:36:08.650864Z",
"structure_string": "Sm2 Fe2 Se2 O3\n1.0\n3.975668 -0.000000 0.000000\n-0.000000 3.975668 0.000000\n-1.987835 -1.987835 9.329493\nSm Fe Se O\n2 2 2 3\ndirect\n0.312809 0.312809 0.625617 Sm\n0.687192 0.687192 0.374383 Sm\n-0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.900603 0.900603 0.801204 Se\n0.099398 0.099398 0.198796 Se\n0.750001 0.250001 0.500000 O\n0.250001 0.750001 0.500000 O\n0.500000 0.500000 -0.000000 O\n",
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],
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"volume_molar": 9.867034722288928,
"formula_full": "Sm2 Fe2 Se2 O3",
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"formula_anonymous": "A2B2C2D3",
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{
"id": "jvasp-28570",
"created_at": "2022-09-04T14:36:21.289035Z",
"updated_at": "2022-09-04T14:36:21.289063Z",
"structure_string": "Te2 W3 Se2 S2\n1.0\n3.353219 0.000000 -0.000000\n-1.676610 2.904019 0.001291\n0.000000 -0.002903 20.673307\nTe W Se S\n2 3 2 2\ndirect\n0.666480 0.332957 0.574765 Te\n0.666267 0.332532 0.759570 Te\n0.333378 0.666756 0.032938 W\n0.333040 0.666080 0.667200 W\n0.666894 0.333787 0.340807 W\n0.666813 0.333625 -0.047971 Se\n0.666611 0.333222 0.113881 Se\n0.333490 0.666981 0.414534 S\n0.333631 0.667261 0.267116 S\n",
"nsites": 9,
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"elements": [
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"S"
],
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"density_atomic": 0.0447065499871707,
"volume": 201.31278308397097,
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"formula_full": "Te2 W3 Se2 S2",
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"spacegroup": 156
},
{
"id": "jvasp-91455",
"created_at": "2022-09-04T14:36:21.177444Z",
"updated_at": "2022-09-04T14:36:21.177469Z",
"structure_string": "Ba2 Nd2 Ti2 Cu2 O11\n1.0\n3.934199 0.000000 -0.000000\n-0.000000 3.934199 0.000000\n-0.000000 -0.000000 15.930255\nBa Nd Ti Cu O\n2 2 2 2 11\ndirect\n0.500000 0.500000 0.233793 Ba\n0.500000 0.500000 0.766206 Ba\n0.500000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.626034 Ti\n0.000000 0.000000 0.373966 Ti\n0.000000 0.000000 0.106861 Cu\n0.000000 0.000000 0.893138 Cu\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.742831 O\n0.000000 0.000000 0.257169 O\n0.000000 0.500000 0.387102 O\n0.000000 0.500000 0.612898 O\n0.000000 0.500000 0.096104 O\n0.500000 0.000000 0.903895 O\n0.500000 0.000000 0.387102 O\n0.500000 0.000000 0.612898 O\n0.500000 0.000000 0.096104 O\n0.000000 0.500000 0.903895 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 6.478426893305541,
"density_atomic": 0.0770580874681581,
"volume": 246.5672406916557,
"volume_molar": 7.81506647499974,
"formula_full": "Ba2 Nd2 Ti2 Cu2 O11",
"formula_reduced": "Ba2Nd2Ti2Cu2O11",
"formula_anonymous": "A2B2C2D2E11",
"energy_above_hull": 2.2453037371929825,
"spacegroup": 123
},
{
"id": "jvasp-117371",
"created_at": "2022-09-04T14:38:27.103793Z",
"updated_at": "2022-09-04T14:38:27.103826Z",
"structure_string": "Sm2 Ga2 Fe15 C2\n1.0\n6.398149 -0.012205 0.802546\n0.678717 6.362060 0.802546\n-0.004556 -0.004088 6.532044\nSm Ga Fe C\n2 2 15 2\ndirect\n0.343683 0.343682 0.323446 Sm\n0.653266 0.653265 0.671006 Sm\n0.336649 0.837685 0.337466 Ga\n0.837685 0.336648 0.337466 Ga\n0.343767 0.343767 0.854671 Fe\n0.152830 0.658537 0.667833 Fe\n0.658537 0.152830 0.667833 Fe\n0.663366 0.663365 0.131814 Fe\n0.995131 0.995130 0.510911 Fe\n0.496859 0.003079 0.999573 Fe\n0.003080 0.496859 0.999573 Fe\n0.276914 0.722636 0.993494 Fe\n0.005557 0.288671 0.710490 Fe\n0.722636 0.276913 0.993494 Fe\n0.990365 0.709150 0.285755 Fe\n0.288671 0.005557 0.710490 Fe\n0.902381 0.902380 0.906820 Fe\n0.092970 0.092970 0.091011 Fe\n0.709151 0.990364 0.285755 Fe\n0.512618 0.013884 0.510554 C\n0.013885 0.512618 0.510554 C\n",
"nsites": 21,
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"elements": [
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"Ga",
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"C"
],
"chemical_system": "C-Fe-Ga-Sm",
"density": 8.12747981382057,
"density_atomic": 0.07895161401664319,
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"formula_full": "Sm2 Ga2 Fe15 C2",
"formula_reduced": "Sm2Ga2Fe15C2",
"formula_anonymous": "A2B2C2D15",
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"spacegroup": 8
},
{
"id": "jvasp-98336",
"created_at": "2022-09-04T14:35:56.273561Z",
"updated_at": "2022-09-04T14:35:56.273580Z",
"structure_string": "Mg4 Cu4 P4 H24 O30\n1.0\n10.968015 2.536779 -1.954615\n-10.968015 2.536779 1.954615\n-0.070656 0.000000 10.481758\nMg Cu P H O\n4 4 4 24 30\ndirect\n0.962330 0.723827 0.965494 Mg\n0.723827 0.962330 0.534506 Mg\n0.037670 0.276173 0.034506 Mg\n0.276173 0.037671 0.465494 Mg\n0.102109 0.609449 0.867425 Cu\n0.609448 0.102109 0.632575 Cu\n0.897891 0.390552 0.132575 Cu\n0.390552 0.897891 0.367425 Cu\n0.827358 0.519335 0.273675 P\n0.519335 0.827358 0.226325 P\n0.172642 0.480666 0.726325 P\n0.480666 0.172643 0.773675 P\n0.536745 0.573787 0.641282 H\n0.767098 0.841510 0.232042 H\n0.841510 0.767098 0.267958 H\n0.232903 0.158490 0.767958 H\n0.206110 0.219773 0.432867 H\n0.219773 0.206110 0.067133 H\n0.793890 0.780228 0.567133 H\n0.780228 0.793890 0.932867 H\n0.463255 0.426214 0.358718 H\n0.426214 0.463256 0.141282 H\n0.573787 0.536745 0.858718 H\n0.158490 0.232903 0.732042 H\n0.836331 0.026395 0.830125 H\n0.973605 0.163670 0.330125 H\n0.163670 0.973605 0.169875 H\n0.786257 0.575677 0.587498 H\n0.575677 0.786257 0.912502 H\n0.213743 0.424324 0.412502 H\n0.424324 0.213743 0.087498 H\n0.130988 0.669521 0.573011 H\n0.026395 0.836331 0.669875 H\n0.669520 0.130988 0.926990 H\n0.869013 0.330480 0.426990 H\n0.330480 0.869013 0.073011 H\n0.843245 0.269880 0.976539 O\n0.156756 0.730120 0.023461 O\n0.269880 0.843245 0.523461 O\n0.730120 0.156756 0.476539 O\n0.223217 0.048733 0.078628 O\n0.253052 0.315889 0.088619 O\n0.776784 0.951268 0.921372 O\n0.951268 0.776784 0.578628 O\n0.746948 0.684112 0.911381 O\n0.684112 0.746948 0.588619 O\n0.275046 0.585842 0.141194 O\n0.315889 0.253052 0.411381 O\n0.048732 0.223217 0.421372 O\n0.585842 0.275046 0.358806 O\n-0.010555 0.216709 0.688091 O\n0.414159 0.724955 0.641194 O\n0.783292 0.010555 0.188091 O\n0.010555 0.783292 0.311910 O\n0.216708 -0.010555 0.811909 O\n0.563021 0.009160 0.211264 O\n0.009160 0.563021 0.288736 O\n0.436979 0.990840 0.788736 O\n0.990840 0.436980 0.711264 O\n0.470910 0.740701 0.371333 O\n0.740701 0.470910 0.128667 O\n0.529090 0.259300 0.628667 O\n0.259300 0.529091 0.871333 O\n0.306718 0.306718 0.750000 O\n0.724955 0.414159 0.858806 O\n0.693283 0.693283 0.250000 O\n",
"nsites": 66,
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"elements": [
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"P",
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],
"chemical_system": "Cu-H-Mg-O-P",
"density": 2.791824940995568,
"density_atomic": 0.11328989368035189,
"volume": 582.5762374375546,
"volume_molar": 5.315691068606267,
"formula_full": "Mg4 Cu4 P4 H24 O30",
"formula_reduced": "Mg2Cu2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy_above_hull": 2.707454621212121,
"spacegroup": 15
},
{
"id": "jvasp-120511",
"created_at": "2022-09-04T14:38:50.971211Z",
"updated_at": "2022-09-04T14:38:50.971235Z",
"structure_string": "Nd2 Co17 N2\n1.0\n6.322102 0.013223 0.681371\n0.588785 6.294639 0.681371\n0.017998 0.016427 6.411442\nNd Co N\n2 17 2\ndirect\n0.651647 0.651646 0.658946 Nd\n0.348354 0.348354 0.341053 Nd\n0.000000 0.500000 -0.000000 Co\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.281078 0.718923 -0.000000 Co\n0.720807 0.000868 0.277730 Co\n-0.000868 0.279193 0.722269 Co\n0.279193 -0.000868 0.722269 Co\n0.000869 0.720807 0.277730 Co\n0.718923 0.281077 -0.000000 Co\n0.657284 0.141313 0.662441 Co\n0.141313 0.657284 0.662440 Co\n0.653165 0.653164 0.130566 Co\n0.342717 0.858688 0.337559 Co\n0.858688 0.342716 0.337559 Co\n0.346836 0.346836 0.869433 Co\n0.096104 0.096104 0.093006 Co\n0.903897 0.903896 0.906993 Co\n0.000001 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Co-N-Nd",
"density": 8.586596808961847,
"density_atomic": 0.08236765186001337,
"volume": 254.95445755440758,
"volume_molar": 7.311293479914704,
"formula_full": "Nd2 Co17 N2",
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{
"id": "jvasp-112371",
"created_at": "2022-09-04T14:38:40.055469Z",
"updated_at": "2022-09-04T14:38:40.055495Z",
"structure_string": "Er2 Fe17 C2\n1.0\n6.318620 -0.010869 0.729425\n0.704459 6.279237 0.729425\n0.008085 0.007216 6.417162\nEr Fe C\n2 17 2\ndirect\n0.347412 0.347413 0.333868 Er\n0.652587 0.652588 0.666133 Er\n0.500000 -0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.848863 0.345908 0.341579 Fe\n0.345907 0.848864 0.341579 Fe\n0.346644 0.346646 0.854297 Fe\n0.151136 0.654093 0.658422 Fe\n0.654092 0.151138 0.658422 Fe\n0.653355 0.653355 0.145704 Fe\n0.283790 0.716211 0.000001 Fe\n0.001953 0.283620 0.716407 Fe\n0.716380 -0.001953 0.283593 Fe\n-0.001954 0.716381 0.283593 Fe\n0.283619 0.001954 0.716407 Fe\n0.716210 0.283790 0.000001 Fe\n0.902831 0.902833 0.903916 Fe\n0.097168 0.097168 0.096085 Fe\n0.500000 0.000000 0.500000 C\n-0.000000 0.500001 0.500000 C\n",
"nsites": 21,
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{
"id": "jvasp-112628",
"created_at": "2022-09-04T14:38:42.284793Z",
"updated_at": "2022-09-04T14:38:42.284810Z",
"structure_string": "Tb2 Fe17 C2\n1.0\n6.292368 0.012564 0.726286\n0.670974 6.256505 0.726286\n0.026401 0.023769 6.376387\nTb Fe C\n2 17 2\ndirect\n0.647322 0.647322 0.667811 Tb\n0.352677 0.352677 0.332191 Tb\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.724530 0.275470 0.000001 Fe\n0.997752 0.718854 0.282521 Fe\n0.281145 0.002248 0.717481 Fe\n0.002248 0.281145 0.717481 Fe\n0.718855 0.997751 0.282521 Fe\n0.275470 0.724529 0.000001 Fe\n0.146839 0.655942 0.661799 Fe\n0.655942 0.146839 0.661799 Fe\n0.656430 0.656429 0.140855 Fe\n0.853160 0.344057 0.338203 Fe\n0.344057 0.853159 0.338203 Fe\n0.343570 0.343570 0.859147 Fe\n0.092981 0.092981 0.090704 Fe\n0.907018 0.907017 0.909298 Fe\n0.500000 -0.000000 0.500001 C\n-0.000000 0.500000 0.500001 C\n",
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{
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"created_at": "2022-09-04T14:38:43.044623Z",
"updated_at": "2022-09-04T14:38:43.044637Z",
"structure_string": "Nd2 Al2 Fe15\n1.0\n6.332027 0.028795 0.846419\n0.744586 6.288163 0.846419\n0.032258 0.028795 6.388267\nNd Al Fe\n2 2 15\ndirect\n0.652749 0.652749 0.652749 Nd\n0.347252 0.347252 0.347252 Nd\n0.898222 0.898222 0.898222 Al\n0.101779 0.101779 0.101779 Al\n0.661234 0.661233 0.158307 Fe\n0.338768 0.841693 0.338767 Fe\n0.841694 0.338768 0.338767 Fe\n0.338768 0.338768 0.841693 Fe\n0.286690 0.713311 0.000000 Fe\n0.713311 0.000001 0.286689 Fe\n0.286689 0.000001 0.713311 Fe\n0.158308 0.661233 0.661233 Fe\n0.000001 0.713311 0.286689 Fe\n0.713311 0.286690 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.286690 0.713311 Fe\n0.661233 0.158308 0.661233 Fe\n",
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"volume": 253.9164120143412,
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"formula_full": "Nd2 Al2 Fe15",
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{
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"created_at": "2022-09-04T14:38:41.170465Z",
"updated_at": "2022-09-04T14:38:41.170496Z",
"structure_string": "Pr2 Al2 Fe15\n1.0\n6.345331 0.006594 0.869247\n0.759175 6.299756 0.869247\n0.007429 0.006594 6.404589\nPr Al Fe\n2 2 15\ndirect\n0.652725 0.652725 0.652726 Pr\n0.347275 0.347275 0.347275 Pr\n0.898369 0.898369 0.898371 Al\n0.101630 0.101630 0.101630 Al\n0.661757 0.661758 0.157857 Fe\n0.338242 0.842143 0.338243 Fe\n0.842143 0.338242 0.338243 Fe\n0.338242 0.338242 0.842144 Fe\n0.284880 0.715120 0.000001 Fe\n0.715120 -0.000001 0.284881 Fe\n0.284880 -0.000001 0.715120 Fe\n0.157856 0.661758 0.661758 Fe\n-0.000001 0.715120 0.284881 Fe\n0.715119 0.284880 0.000001 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n-0.000000 0.284880 0.715120 Fe\n0.661758 0.157856 0.661758 Fe\n",
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"formula_full": "Pr2 Al2 Fe15",
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{
"id": "jvasp-86431",
"created_at": "2022-09-04T14:36:13.050068Z",
"updated_at": "2022-09-04T14:36:13.050097Z",
"structure_string": "Sm2 Cr2 Fe15\n1.0\n6.261498 0.014082 0.817901\n0.719822 6.220001 0.817901\n0.015771 0.014082 6.314671\nSm Cr Fe\n2 2 15\ndirect\n0.344410 0.344410 0.344410 Sm\n0.655590 0.655589 0.655589 Sm\n0.088892 0.088892 0.088892 Cr\n0.911108 0.911108 0.911108 Cr\n0.336675 0.845768 0.336675 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.500000 -0.000000 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.294113 0.705887 -0.000000 Fe\n-0.000000 0.294113 0.705887 Fe\n0.705887 0.294113 -0.000000 Fe\n-0.000000 0.705887 0.294113 Fe\n0.294113 -0.000000 0.705887 Fe\n0.663325 0.154231 0.663324 Fe\n0.663324 0.663324 0.154232 Fe\n0.154232 0.663324 0.663324 Fe\n0.845768 0.336675 0.336675 Fe\n0.336675 0.336675 0.845768 Fe\n0.705887 -0.000000 0.294113 Fe\n",
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"elements": [
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],
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"density": 8.395641750947547,
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"volume": 245.7265975184029,
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"formula_full": "Sm2 Cr2 Fe15",
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},
{
"id": "jvasp-11442",
"created_at": "2022-09-04T14:37:16.622169Z",
"updated_at": "2022-09-04T14:37:16.622195Z",
"structure_string": "Ce2 Al2 Co15\n1.0\n6.255709 0.027959 0.798786\n0.706789 6.215717 0.798786\n0.031177 0.027959 6.306424\nCe Al Co\n2 2 15\ndirect\n0.645628 0.645628 0.645628 Ce\n0.354373 0.354373 0.354373 Ce\n0.105719 0.105719 0.105719 Al\n0.894281 0.894282 0.894281 Al\n0.351371 0.351371 0.853233 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.287095 0.712905 0.000001 Co\n0.712905 0.000000 0.287095 Co\n0.712905 0.287095 0.000001 Co\n0.853234 0.351371 0.351371 Co\n0.287095 0.000000 0.712904 Co\n0.648630 0.146767 0.648630 Co\n0.648630 0.648630 0.146767 Co\n0.146767 0.648630 0.648630 Co\n0.351370 0.853234 0.351371 Co\n0.000000 0.287095 0.712904 Co\n0.000000 0.712905 0.287095 Co\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Co"
],
"chemical_system": "Al-Ce-Co",
"density": 8.262813616804543,
"density_atomic": 0.07760976343043338,
"volume": 244.81455889285013,
"volume_molar": 7.759514388158175,
"formula_full": "Ce2 Al2 Co15",
"formula_reduced": "Ce2Al2Co15",
"formula_anonymous": "A2B2C15",
"energy_above_hull": 3.775024742105263,
"spacegroup": 166
}
]
}