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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=927",
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"results": [
{
"id": "jvasp-115585",
"created_at": "2022-09-04T14:38:47.118370Z",
"updated_at": "2022-09-04T14:38:47.118386Z",
"structure_string": "Ba2 Zr1 O3\n1.0\n-1.970250 2.127508 6.918195\n1.970250 -2.127508 6.918195\n1.970250 2.127508 -6.918195\nBa Zr O\n2 1 3\ndirect\n0.649347 0.649347 0.000000 Ba\n0.350654 0.350654 0.000000 Ba\n0.000000 0.000000 0.000000 Zr\n0.848353 0.848353 0.000000 O\n0.151647 0.151647 0.000000 O\n0.500001 0.000000 0.500001 O\n",
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{
"id": "jvasp-46107",
"created_at": "2022-09-04T14:38:06.974300Z",
"updated_at": "2022-09-04T14:38:06.974315Z",
"structure_string": "Ba8 Zr2 O12\n1.0\n5.237327 3.023772 4.340025\n-5.237327 3.023772 4.340025\n0.000000 -6.047543 4.340025\nBa Zr O\n8 2 12\ndirect\n0.111254 0.750000 0.388745 Ba\n0.249999 0.611254 0.888745 Ba\n0.611254 0.888745 0.250000 Ba\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.388745 0.111254 0.749999 Ba\n0.750000 0.388745 0.111254 Ba\n0.888745 0.249999 0.611254 Ba\n0.499999 0.499999 0.499999 Zr\n0.000000 0.000000 0.000000 Zr\n0.558225 0.226452 0.426133 O\n0.926133 0.726452 0.058225 O\n0.773547 0.573866 0.441774 O\n0.573866 0.441774 0.773547 O\n0.426133 0.558225 0.226452 O\n0.058225 0.926133 0.726452 O\n0.073866 0.273547 0.941774 O\n0.441774 0.773547 0.573866 O\n0.273547 0.941774 0.073866 O\n0.726452 0.058225 0.926133 O\n0.226452 0.426133 0.558225 O\n0.941774 0.073866 0.273547 O\n",
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"elements": [
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"chemical_system": "Ba-O-Zr",
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"density_atomic": 0.053348291483576574,
"volume": 412.38434049519213,
"volume_molar": 11.288347934917343,
"formula_full": "Ba8 Zr2 O12",
"formula_reduced": "Ba4ZrO6",
"formula_anonymous": "AB4C6",
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{
"id": "jvasp-91341",
"created_at": "2022-09-04T14:35:56.573502Z",
"updated_at": "2022-09-04T14:35:56.573517Z",
"structure_string": "Ba2 P20\n1.0\n6.522011 0.000000 0.000000\n-3.261006 6.348253 0.000000\n0.000000 0.000000 12.064909\nBa P\n2 20\ndirect\n0.186001 0.372004 0.002050 Ba\n0.813998 0.627996 0.502050 Ba\n0.227103 0.957181 0.318058 P\n0.772896 0.042819 0.818058 P\n0.615743 0.741778 0.167804 P\n0.384256 0.258221 0.667804 P\n0.126034 0.741778 0.167804 P\n0.873965 0.258221 0.667804 P\n0.445941 0.891883 0.065092 P\n0.554058 0.108117 0.565092 P\n0.094258 0.188516 0.276532 P\n0.730076 0.957181 0.318058 P\n0.804134 0.608270 0.926449 P\n0.596056 0.192113 0.284960 P\n0.403943 0.807887 0.784960 P\n0.928490 0.856980 0.057728 P\n0.071509 0.143020 0.557728 P\n0.612664 0.225329 0.104865 P\n0.387335 0.774671 0.604865 P\n0.269923 0.042819 0.818058 P\n0.195865 0.391730 0.426449 P\n0.905741 0.811483 0.776532 P\n",
"nsites": 22,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-P",
"density": 2.9722791217049824,
"density_atomic": 0.0440415785543765,
"volume": 499.52796248748024,
"volume_molar": 13.67376228934366,
"formula_full": "Ba2 P20",
"formula_reduced": "BaP10",
"formula_anonymous": "AB10",
"energy_above_hull": 3.2191555427272727,
"spacegroup": 36
},
{
"id": "jvasp-116920",
"created_at": "2022-09-04T14:38:47.176863Z",
"updated_at": "2022-09-04T14:38:47.176890Z",
"structure_string": "Ba6 P12\n1.0\n12.226817 0.000000 0.000000\n-0.000000 5.159178 3.843983\n0.000000 0.002049 7.775897\nBa P\n6 12\ndirect\n0.838886 0.227336 0.667182 Ba\n0.338886 0.772665 0.832818 Ba\n0.161114 0.772665 0.332818 Ba\n0.661115 0.227336 0.167181 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.203888 0.323427 0.846492 P\n0.703888 0.676574 0.653508 P\n0.625975 0.819132 0.034899 P\n0.125975 0.180869 0.465100 P\n0.374025 0.180869 0.965100 P\n0.393482 0.065249 0.303915 P\n0.893482 0.934752 0.196085 P\n0.296112 0.323427 0.346492 P\n0.106518 0.065249 0.803915 P\n0.606518 0.934752 0.696085 P\n0.874025 0.819132 0.534900 P\n0.796112 0.676574 0.153508 P\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"chemical_system": "Ba-P",
"density": 4.048489147351328,
"density_atomic": 0.036703996621927665,
"volume": 490.40980973844296,
"volume_molar": 16.407316135165125,
"formula_full": "Ba6 P12",
"formula_reduced": "BaP2",
"formula_anonymous": "AB2",
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"spacegroup": 14
},
{
"id": "jvasp-11176",
"created_at": "2022-09-04T14:36:53.482217Z",
"updated_at": "2022-09-04T14:36:53.482247Z",
"structure_string": "Ba6 P8\n1.0\n5.894250 -0.000000 1.987806\n2.947125 7.485325 0.993903\n0.020207 -0.000000 9.672811\nBa P\n6 8\ndirect\n0.594657 0.990183 0.337507 Ba\n0.922346 0.009817 0.662493 Ba\n0.334840 0.509817 0.837507 Ba\n0.682163 0.490183 0.162493 Ba\n0.002009 0.500000 0.500000 Ba\n0.252008 0.000000 0.000000 Ba\n0.419035 0.658531 0.493715 P\n0.571280 0.341469 0.506285 P\n0.827566 0.841468 0.993715 P\n0.662749 0.158531 0.006285 P\n0.346259 0.190932 0.654589 P\n0.191780 0.809068 0.345410 P\n0.750850 0.690931 0.845411 P\n0.287191 0.309068 0.154589 P\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Ba-P",
"density": 4.173088559619192,
"density_atomic": 0.032827831676216286,
"volume": 426.4673993117547,
"volume_molar": 18.344619344332244,
"formula_full": "Ba6 P8",
"formula_reduced": "Ba3P4",
"formula_anonymous": "A3B4",
"energy_above_hull": 1.670082844285714,
"spacegroup": 43
},
{
"id": "jvasp-2649",
"created_at": "2022-09-04T14:37:04.356600Z",
"updated_at": "2022-09-04T14:37:04.356627Z",
"structure_string": "Ba2 P6\n1.0\n4.537413 0.005236 1.554668\n1.454396 6.297278 2.799508\n0.007609 -0.008672 7.043301\nBa P\n2 6\ndirect\n0.315560 0.826592 0.826592 Ba\n0.684440 0.173409 0.173408 Ba\n0.015469 0.593273 0.593272 P\n0.984531 0.406728 0.406728 P\n0.710882 0.648780 0.181645 P\n0.289118 0.818355 0.351220 P\n0.289118 0.351221 0.818355 P\n0.710882 0.181646 0.648780 P\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ba-P",
"density": 3.8003092666021216,
"density_atomic": 0.03975881469609594,
"volume": 201.21324192256537,
"volume_molar": 15.146680820420272,
"formula_full": "Ba2 P6",
"formula_reduced": "BaP3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.9783781175,
"spacegroup": 12
},
{
"id": "jvasp-36468",
"created_at": "2022-09-04T14:37:29.943616Z",
"updated_at": "2022-09-04T14:37:29.943641Z",
"structure_string": "Ba3 P2\n1.0\n6.011464 -0.000000 0.000000\n-0.000000 6.011464 0.000000\n-0.000000 -0.000000 6.011464\nBa P\n3 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n",
"nsites": 5,
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"elements": [
"Ba",
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"density": 3.6226067629953773,
"density_atomic": 0.023015968387276486,
"volume": 217.24047912596467,
"volume_molar": 26.165054881328025,
"formula_full": "Ba3 P2",
"formula_reduced": "Ba3P2",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.986849782,
"spacegroup": 221
},
{
"id": "jvasp-17609",
"created_at": "2022-09-04T14:38:29.438011Z",
"updated_at": "2022-09-04T14:38:29.438046Z",
"structure_string": "Ba2 Pb2\n1.0\n4.856968 0.000000 0.000000\n-0.000000 4.929766 -2.069719\n0.000000 0.005679 6.919372\nBa Pb\n2 2\ndirect\n0.750000 0.133310 0.266618 Ba\n0.250000 0.866692 0.733382 Ba\n0.750000 0.420526 0.841051 Pb\n0.250000 0.579475 0.158949 Pb\n",
"nsites": 4,
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"elements": [
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"density": 6.903900203217672,
"density_atomic": 0.024135268835903886,
"volume": 165.73256453847975,
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"formula_full": "Ba2 Pb2",
"formula_reduced": "BaPb",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-85533",
"created_at": "2022-09-04T14:35:41.379957Z",
"updated_at": "2022-09-04T14:35:41.379980Z",
"structure_string": "Ba6 Pb10\n1.0\n7.273578 0.013468 0.000000\n-1.483169 7.120768 -0.000000\n-0.000000 0.000000 11.458990\nBa Pb\n6 10\ndirect\n0.865035 0.865035 0.750000 Ba\n0.706882 0.293118 0.500000 Ba\n0.293118 0.706882 0.500000 Ba\n0.293118 0.706882 0.000000 Ba\n0.134966 0.134966 0.250000 Ba\n0.706882 0.293118 0.000000 Ba\n0.416335 0.013059 0.750000 Pb\n0.986941 0.583666 0.250000 Pb\n0.196630 0.196630 0.553978 Pb\n0.196630 0.196630 0.946022 Pb\n0.536790 0.536790 0.250000 Pb\n0.803371 0.803371 0.446022 Pb\n0.463210 0.463211 0.750000 Pb\n0.583665 0.986942 0.250000 Pb\n0.013059 0.416335 0.750000 Pb\n0.803371 0.803371 0.053978 Pb\n",
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"elements": [
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"density": 8.09940686613057,
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"volume": 593.7296540192782,
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"formula_full": "Ba6 Pb10",
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{
"id": "jvasp-107433",
"created_at": "2022-09-04T14:37:01.983569Z",
"updated_at": "2022-09-04T14:37:01.983594Z",
"structure_string": "Ba1 Pb3\n1.0\n5.128344 -0.000000 0.000000\n0.000000 5.128344 0.000000\n-0.000000 -0.000000 5.128344\nBa Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n-0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.500000 -0.000000 Pb\n",
"nsites": 4,
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"density_atomic": 0.02965709059271467,
"volume": 134.87499684080976,
"volume_molar": 20.305905399497792,
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"spacegroup": 221
},
{
"id": "jvasp-12369",
"created_at": "2022-09-04T14:38:35.978164Z",
"updated_at": "2022-09-04T14:38:35.978185Z",
"structure_string": "Ba8 Pb4\n1.0\n5.743665 0.000000 0.000000\n0.000000 8.621486 0.000000\n0.000000 0.000000 10.724273\nBa Pb\n8 4\ndirect\n0.250000 0.518667 0.183979 Ba\n0.749999 0.481333 0.816020 Ba\n0.250000 0.018667 0.316020 Ba\n0.749999 0.981334 0.683979 Ba\n0.749999 0.839006 0.080315 Ba\n0.250000 0.160995 0.919685 Ba\n0.749999 0.339005 0.419685 Ba\n0.250000 0.660995 0.580314 Ba\n0.250000 0.745275 0.899581 Pb\n0.749999 0.254725 0.100419 Pb\n0.250000 0.245275 0.600419 Pb\n0.749999 0.754725 0.399581 Pb\n",
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"elements": [
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"chemical_system": "Ba-Pb",
"density": 6.026781789737446,
"density_atomic": 0.022596550996865913,
"volume": 531.0544959566781,
"volume_molar": 26.650707715683055,
"formula_full": "Ba8 Pb4",
"formula_reduced": "Ba2Pb",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-63929",
"created_at": "2022-09-04T14:36:01.196095Z",
"updated_at": "2022-09-04T14:36:01.196121Z",
"structure_string": "Ba4 Pd1 Pb1\n1.0\n0.000000 4.897127 4.897127\n4.897127 -0.000000 4.897127\n4.897127 4.897127 -0.000000\nBa Pd Pb\n4 1 1\ndirect\n0.125013 0.624996 0.624996 Ba\n0.624996 0.624996 0.624996 Ba\n0.624996 0.125013 0.624996 Ba\n0.624996 0.624996 0.125013 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pb\n",
"nsites": 6,
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"elements": [
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"Pb"
],
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"density": 6.100558020873766,
"density_atomic": 0.02554448514518815,
"volume": 234.8843582439644,
"volume_molar": 23.575111127790336,
"formula_full": "Ba4 Pd1 Pb1",
"formula_reduced": "Ba4PdPb",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.2231200666666666,
"spacegroup": 216
}
]
}