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{
"id": "jvasp-119258",
"created_at": "2022-09-04T14:38:50.248125Z",
"updated_at": "2022-09-04T14:38:50.248152Z",
"structure_string": "Co6 O8\n1.0\n4.947593 -0.188397 2.768128\n1.763539 4.501845 2.959579\n0.080384 -0.188734 5.670694\nCo O\n6 8\ndirect\n0.625002 0.625002 0.124995 Co\n0.124994 0.625003 0.625001 Co\n0.250095 0.249968 0.250024 Co\n-0.000095 0.000032 -0.000023 Co\n0.625001 0.124995 0.625002 Co\n0.625001 0.625003 0.625002 Co\n0.384939 0.845960 0.384905 O\n0.403999 0.865052 0.865824 O\n0.384162 0.384849 0.846012 O\n0.845998 0.384950 0.384176 O\n0.384868 0.384173 0.384969 O\n0.865837 0.865154 0.403987 O\n0.865060 0.404041 0.865095 O\n0.865131 0.865829 0.865032 O\n",
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{
"id": "jvasp-119492",
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"updated_at": "2022-09-04T14:38:51.414310Z",
"structure_string": "Mn2 V2 Ga10\n1.0\n8.886299 0.032993 0.000000\n-0.026145 8.886322 0.000000\n0.000000 0.000000 2.683252\nMn V Ga\n2 2 10\ndirect\n0.821686 0.178314 0.500000 Mn\n0.178314 0.821686 0.500000 Mn\n0.320280 0.320280 0.500000 V\n0.679719 0.679719 0.500000 V\n0.939319 0.704826 -0.000000 Ga\n0.060681 0.295173 -0.000000 Ga\n0.435299 0.795469 -0.000000 Ga\n0.564700 0.204530 -0.000000 Ga\n0.204530 0.564700 -0.000000 Ga\n0.795469 0.435299 -0.000000 Ga\n0.295173 0.060681 -0.000000 Ga\n0.704826 0.939318 -0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 -0.000000 Ga\n",
"nsites": 14,
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],
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"density_atomic": 0.066072214321034,
"volume": 211.88937201311748,
"volume_molar": 9.114483027221414,
"formula_full": "Mn2 V2 Ga10",
"formula_reduced": "MnVGa5",
"formula_anonymous": "ABC5",
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"spacegroup": 65
},
{
"id": "jvasp-119681",
"created_at": "2022-09-04T14:38:50.384651Z",
"updated_at": "2022-09-04T14:38:50.384669Z",
"structure_string": "Mg2 Cr3 Fe1 S8\n1.0\n6.182969 0.005759 3.526157\n2.049907 5.840651 3.513372\n0.000320 0.015071 7.117504\nMg Cr Fe S\n2 3 1 8\ndirect\n0.875287 0.875313 0.875280 Mg\n0.124714 0.124687 0.124718 Mg\n0.500001 0.500001 0.000001 Cr\n0.000001 0.499999 0.499999 Cr\n0.500001 -0.000001 0.499999 Cr\n0.500000 0.499999 0.500001 Fe\n0.737262 0.737299 0.737269 S\n0.268090 0.268122 0.708588 S\n0.268112 0.708579 0.268143 S\n0.708593 0.268101 0.268099 S\n0.731888 0.291421 0.731860 S\n0.291409 0.731898 0.731902 S\n0.262741 0.262701 0.262728 S\n0.731912 0.731875 0.291411 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"Fe",
"S"
],
"chemical_system": "Cr-Fe-Mg-S",
"density": 3.343838424930326,
"density_atomic": 0.054533642819172036,
"volume": 256.7222594394173,
"volume_molar": 11.042982732638642,
"formula_full": "Mg2 Cr3 Fe1 S8",
"formula_reduced": "Mg2Cr3FeS8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.6924975571428584,
"spacegroup": 166
},
{
"id": "jvasp-119211",
"created_at": "2022-09-04T14:38:52.105454Z",
"updated_at": "2022-09-04T14:38:52.105491Z",
"structure_string": "Al8 B1 C5\n1.0\n3.375639 0.009679 16.709397\n1.679184 2.928373 16.709397\n0.016652 0.009679 17.046953\nAl B C\n8 1 5\ndirect\n0.352987 0.352988 0.352988 Al\n0.854461 0.854462 0.854464 Al\n0.145537 0.145538 0.145538 Al\n0.647012 0.647012 0.647013 Al\n0.434534 0.434534 0.434535 Al\n0.935420 0.935421 0.935422 Al\n0.064579 0.064579 0.064579 Al\n0.565465 0.565466 0.565467 Al\n0.499999 0.500000 0.500001 B\n0.390959 0.390960 0.390961 C\n0.893131 0.893132 0.893134 C\n0.106867 0.106867 0.106868 C\n0.609039 0.609040 0.609041 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 14,
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"elements": [
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"B",
"C"
],
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"density": 2.8484038726308474,
"density_atomic": 0.0837582030716852,
"volume": 167.14780745735408,
"volume_molar": 7.189911601668315,
"formula_full": "Al8 B1 C5",
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"formula_anonymous": "AB5C8",
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"spacegroup": 166
},
{
"id": "jvasp-119223",
"created_at": "2022-09-04T14:38:52.147193Z",
"updated_at": "2022-09-04T14:38:52.147221Z",
"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n3.477460 0.000000 0.000000\n0.000000 5.951061 0.133003\n0.000000 0.071841 12.621051\nTi Cr Ag S\n2 2 2 8\ndirect\n0.500000 0.531282 0.251564 Ti\n0.500000 0.468717 0.748436 Ti\n-0.000000 0.016536 0.752442 Cr\n-0.000000 0.983463 0.247557 Cr\n0.500000 0.500000 -0.000000 Ag\n0.000000 -0.000000 0.500000 Ag\n0.500000 0.153491 0.865820 S\n0.500000 0.846509 0.134179 S\n-0.000000 0.657293 0.367350 S\n-0.000000 0.342706 0.632649 S\n-0.000000 0.668465 0.852914 S\n-0.000000 0.331535 0.147085 S\n0.500000 0.156175 0.349767 S\n0.500000 0.843824 0.650233 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"Ag",
"S"
],
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"density": 4.272777829364117,
"density_atomic": 0.05360819959764169,
"volume": 261.1540791348621,
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"formula_full": "Ti2 Cr2 Ag2 S8",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 10
},
{
"id": "jvasp-116789",
"created_at": "2022-09-04T14:38:52.506260Z",
"updated_at": "2022-09-04T14:38:52.506275Z",
"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n4.697962 0.016434 0.000000\n-0.115497 6.572319 0.000000\n-0.000000 -0.000000 6.570332\nFe Mo Cl O\n2 2 2 8\ndirect\n0.234988 0.257546 0.250000 Fe\n0.765010 0.742454 0.750000 Fe\n-0.000023 0.248302 0.750000 Mo\n0.000022 0.751698 0.250000 Mo\n0.727408 0.227526 0.250000 Cl\n0.272590 0.772473 0.750000 Cl\n0.222642 0.973006 0.250000 O\n0.777357 0.026994 0.750000 O\n0.231132 0.538245 0.250000 O\n0.768867 0.461755 0.750000 O\n0.774090 0.741669 0.468176 O\n0.774090 0.741669 0.031823 O\n0.225909 0.258331 0.968176 O\n0.225909 0.258331 0.531823 O\n",
"nsites": 14,
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"elements": [
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"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Mo-O",
"density": 4.112615670479408,
"density_atomic": 0.06900584681302069,
"volume": 202.88135928444754,
"volume_molar": 8.727000737079113,
"formula_full": "Fe2 Mo2 Cl2 O8",
"formula_reduced": "FeMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.8973156382142857,
"spacegroup": 11
},
{
"id": "jvasp-119199",
"created_at": "2022-09-04T14:38:52.168970Z",
"updated_at": "2022-09-04T14:38:52.168992Z",
"structure_string": "Cr5 In1 S8\n1.0\n8.900167 -0.000000 2.349513\n8.219576 3.413437 2.349513\n-0.000000 -0.000000 8.673777\nCr In S\n5 1 8\ndirect\n0.203051 0.203051 0.165152 Cr\n0.796057 0.796058 0.834158 Cr\n0.500580 0.500581 0.500128 Cr\n0.841130 0.841131 0.473986 Cr\n0.157545 0.157545 0.527474 Cr\n0.981543 0.981544 0.007997 In\n0.414621 0.414621 0.327409 S\n0.584636 0.584637 0.673581 S\n0.736889 0.736889 0.345330 S\n0.262087 0.262087 0.656414 S\n0.076406 0.076406 0.349550 S\n0.923822 0.923823 0.649544 S\n0.328172 0.328172 0.989294 S\n0.672353 0.672354 0.010477 S\n",
"nsites": 14,
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"elements": [
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"In",
"S"
],
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"density": 3.9783163409088247,
"density_atomic": 0.05312876686087393,
"volume": 263.5107273741401,
"volume_molar": 11.334990657264692,
"formula_full": "Cr5 In1 S8",
"formula_reduced": "Cr5InS8",
"formula_anonymous": "AB5C8",
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"spacegroup": 8
},
{
"id": "jvasp-122467",
"created_at": "2022-09-04T14:38:50.413399Z",
"updated_at": "2022-09-04T14:38:50.413426Z",
"structure_string": "Sr3 Sn3 Au8\n1.0\n7.655638 0.040771 4.858727\n6.157654 4.549039 4.858727\n0.097619 0.032436 9.795655\nSr Sn Au\n3 3 8\ndirect\n0.700623 0.700624 0.264264 Sr\n0.299376 0.299377 0.735737 Sr\n0.000000 0.000000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sn\n0.328249 0.328250 0.323567 Sn\n0.671750 0.671751 0.676434 Sn\n0.874099 0.874100 0.853582 Au\n0.125900 0.125900 0.146419 Au\n0.136141 0.136141 0.573988 Au\n0.863859 0.863859 0.426013 Au\n0.493772 0.493773 0.318625 Au\n0.506227 0.506228 0.681376 Au\n0.649059 0.649060 0.974181 Au\n0.350941 0.350941 0.025820 Au\n",
"nsites": 14,
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"elements": [
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],
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"density": 10.836566100684749,
"density_atomic": 0.041628522442178906,
"volume": 336.3078768756611,
"volume_molar": 14.466381237442716,
"formula_full": "Sr3 Sn3 Au8",
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"formula_anonymous": "A3B3C8",
"energy_above_hull": 0.2189653278571428,
"spacegroup": 12
},
{
"id": "jvasp-119239",
"created_at": "2022-09-04T14:38:49.137264Z",
"updated_at": "2022-09-04T14:38:49.137288Z",
"structure_string": "Sm3 Mg2 Ti1 S8\n1.0\n6.838787 -0.000031 3.948211\n2.279701 6.306787 3.948293\n-0.000008 0.000045 7.896613\nSm Mg Ti S\n3 2 1 8\ndirect\n0.500002 0.500010 0.499989 Sm\n0.499996 0.499994 -0.000000 Sm\n0.000001 0.499995 0.500007 Sm\n0.875540 0.873386 0.875538 Mg\n0.124460 0.126614 0.124462 Mg\n0.500003 0.999999 0.500003 Ti\n0.732001 0.771133 0.732007 S\n0.268005 0.228863 0.735142 S\n0.252386 0.742832 0.252385 S\n0.735143 0.228866 0.267996 S\n0.747608 0.257169 0.747605 S\n0.264857 0.771137 0.731999 S\n0.267996 0.228858 0.268005 S\n0.732006 0.771140 0.264857 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.9202946392255216,
"density_atomic": 0.041105506816819,
"volume": 340.5869695850987,
"volume_molar": 14.65044765616645,
"formula_full": "Sm3 Mg2 Ti1 S8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-119678",
"created_at": "2022-09-04T14:38:52.437291Z",
"updated_at": "2022-09-04T14:38:52.437316Z",
"structure_string": "Mg2 V2 Ga2 S8\n1.0\n6.297859 0.000732 3.609795\n1.961676 5.909776 3.875307\n-0.020365 0.030892 7.334226\nMg V Ga S\n2 2 2 8\ndirect\n0.866608 0.883376 0.883410 Mg\n0.118145 0.131871 0.131826 Mg\n0.497564 0.523690 0.981201 V\n0.497564 0.981195 0.523692 V\n0.507292 0.490661 0.490666 Ga\n0.011390 0.490646 0.490644 Ga\n0.754137 0.737123 0.737136 S\n0.268107 0.242506 0.721274 S\n0.268103 0.721297 0.242484 S\n0.711528 0.259557 0.259568 S\n0.729302 0.291064 0.750345 S\n0.271614 0.737134 0.737131 S\n0.269363 0.259553 0.259547 S\n0.729298 0.750320 0.291085 S\n",
"nsites": 14,
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],
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"density": 3.3255663566243694,
"density_atomic": 0.05130822293809145,
"volume": 272.86074625684097,
"volume_molar": 11.737184441695282,
"formula_full": "Mg2 V2 Ga2 S8",
"formula_reduced": "MgVGaS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 44
},
{
"id": "jvasp-119574",
"created_at": "2022-09-04T14:38:53.123275Z",
"updated_at": "2022-09-04T14:38:53.123301Z",
"structure_string": "Dy3 Ga8 Ir3\n1.0\n7.859456 0.004438 -2.201204\n-0.806571 3.974499 -7.083019\n-0.012994 -0.004438 8.161873\nDy Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000001 Dy\n0.168961 0.168961 0.000000 Dy\n0.831040 0.831040 0.000001 Dy\n0.091236 0.375426 0.715810 Ga\n0.908765 0.624575 0.284191 Ga\n0.659617 0.375426 0.284191 Ga\n0.340384 0.624574 0.715810 Ga\n0.797743 0.169751 0.627993 Ga\n0.202258 0.830250 0.372008 Ga\n0.541759 0.169751 0.372008 Ga\n0.458242 0.830250 0.627992 Ga\n0.000000 0.500000 0.500000 Ir\n0.778683 -0.000000 0.778683 Ir\n0.221318 -0.000000 0.221318 Ir\n",
"nsites": 14,
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"elements": [
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],
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"density": 10.577807517853266,
"density_atomic": 0.05498461045442463,
"volume": 254.61669882346897,
"volume_molar": 10.952411429724691,
"formula_full": "Dy3 Ga8 Ir3",
"formula_reduced": "Dy3Ga8Ir3",
"formula_anonymous": "A3B3C8",
"energy_above_hull": 1.2391615285714286,
"spacegroup": 71
},
{
"id": "jvasp-119395",
"created_at": "2022-09-04T14:38:51.109790Z",
"updated_at": "2022-09-04T14:38:51.109822Z",
"structure_string": "Li2 Co4 O7 F1\n1.0\n4.944561 0.055108 2.774325\n1.625868 4.669932 2.774325\n0.023302 0.016757 5.666905\nLi Co O F\n2 4 7 1\ndirect\n0.500179 0.500178 -0.003495 Li\n0.883911 0.883912 0.867341 Li\n0.114621 0.114621 0.134326 Co\n0.492981 0.003000 0.492117 Co\n0.003000 0.492981 0.492117 Co\n0.501669 0.501669 0.506056 Co\n0.737143 0.737143 0.287016 O\n0.752575 0.290544 0.713629 O\n0.290543 0.752575 0.713629 O\n0.717238 0.248018 0.282913 O\n0.250732 0.250732 0.271852 O\n0.248018 0.717238 0.282913 O\n0.259974 0.259975 0.720900 O\n0.746829 0.746829 0.739256 F\n",
"nsites": 14,
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"elements": [
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"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
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"density_atomic": 0.10778118675935297,
"volume": 129.89279874286703,
"volume_molar": 5.587376555284974,
"formula_full": "Li2 Co4 O7 F1",
"formula_reduced": "Li2Co4O7F",
"formula_anonymous": "AB2C4D7",
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}
]
}