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{
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{
"id": "jvasp-100159",
"created_at": "2022-09-04T14:36:39.485371Z",
"updated_at": "2022-09-04T14:36:39.485401Z",
"structure_string": "Co1 Ni3\n1.0\n3.518811 0.000000 0.000000\n0.000000 3.518811 -0.000000\n-0.000000 -0.000000 3.518811\nCo Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
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"density_atomic": 0.09180623316575004,
"volume": 43.57002637041285,
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{
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"created_at": "2022-09-04T14:37:29.583740Z",
"updated_at": "2022-09-04T14:37:29.583761Z",
"structure_string": "Li1 Cu2 P1 O4\n1.0\n-4.670818 0.086231 0.000000\n2.290514 2.141243 4.272122\n-0.089789 4.368717 0.000000\nLi Cu P O\n1 2 1 4\ndirect\n0.251770 0.503538 0.248231 Li\n0.736336 0.472670 0.763665 Cu\n0.546770 0.093539 0.453231 Cu\n-0.010502 -0.021003 0.010502 P\n0.924126 0.201997 0.119598 O\n0.277871 0.201997 0.678405 O\n0.679690 0.773631 0.930840 O\n0.093944 0.773631 0.295529 O\n",
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"density": 4.363823398867513,
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"volume": 87.14163126342262,
"volume_molar": 6.559739619054346,
"formula_full": "Li1 Cu2 P1 O4",
"formula_reduced": "LiCu2PO4",
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{
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"updated_at": "2022-09-04T14:37:01.943109Z",
"structure_string": "Li2 Nb2 O6\n1.0\n4.593678 0.012360 3.134673\n1.662398 4.282344 3.134673\n0.018004 0.012360 5.561272\nLi Nb O\n2 2 6\ndirect\n0.281433 0.281433 0.281433 Li\n0.781433 0.781432 0.781432 Li\n0.000245 0.000245 0.000245 Nb\n0.500245 0.500244 0.500244 Nb\n0.103766 0.368651 0.719504 O\n0.719504 0.103766 0.368651 O\n0.368652 0.719504 0.103766 O\n0.868652 0.603766 0.219504 O\n0.219505 0.868650 0.603766 O\n0.603766 0.219504 0.868651 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.507506209410453,
"density_atomic": 0.09180131350231932,
"volume": 108.93090325714516,
"volume_molar": 6.559972325284706,
"formula_full": "Li2 Nb2 O6",
"formula_reduced": "LiNbO3",
"formula_anonymous": "ABC3",
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"spacegroup": 161
},
{
"id": "jvasp-15677",
"created_at": "2022-09-04T14:35:42.934217Z",
"updated_at": "2022-09-04T14:35:42.934238Z",
"structure_string": "Dy1 Ni2 B2 C1\n1.0\n3.384275 -0.000000 -1.080728\n-0.345117 3.366632 -1.080728\n-0.026760 -0.029643 5.755460\nDy Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.250000 0.750000 0.500000 Ni\n0.750001 0.250000 0.500000 Ni\n0.356614 0.356615 0.713228 B\n0.643386 0.643386 0.286771 B\n0.500000 0.500000 -0.000000 C\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "B-C-Dy-Ni",
"density": 7.965458635348251,
"density_atomic": 0.09180120497117746,
"volume": 65.35861922383047,
"volume_molar": 6.559980080752485,
"formula_full": "Dy1 Ni2 B2 C1",
"formula_reduced": "DyNi2B2C",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 3.320889411111111,
"spacegroup": 139
},
{
"id": "jvasp-119372",
"created_at": "2022-09-04T14:38:49.368343Z",
"updated_at": "2022-09-04T14:38:49.368368Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.822957 -0.000000 0.000000\n0.000000 6.535723 0.000000\n-0.000000 -0.000000 9.676352\nLi Co Si O\n4 4 4 16\ndirect\n0.427180 0.782096 0.630868 Li\n0.572821 0.282097 0.869132 Li\n0.072821 0.217903 0.130868 Li\n0.927180 0.717903 0.369132 Li\n0.013986 0.058568 0.513401 Co\n0.986015 0.558568 0.986599 Co\n0.486014 0.941431 0.013401 Co\n0.513986 0.441432 0.486599 Co\n0.442542 0.016927 0.345701 Si\n0.557459 0.516927 0.154299 Si\n0.057459 0.983073 0.845701 Si\n0.942542 0.483073 0.654299 Si\n0.776486 0.001176 0.362898 O\n0.655271 0.514512 0.315527 O\n0.344729 0.014512 0.184473 O\n0.223515 0.501175 0.137102 O\n0.701031 0.728052 0.083268 O\n0.736201 0.349252 0.062520 O\n0.236200 0.150748 0.937480 O\n0.798970 0.271947 0.583268 O\n0.723515 -0.001176 0.862898 O\n0.844730 0.485488 0.815527 O\n0.155271 0.985487 0.684472 O\n0.276486 0.498824 0.637102 O\n0.298970 0.228053 0.416732 O\n0.763800 0.650748 0.562519 O\n0.201031 0.771947 0.916732 O\n0.263800 0.849251 0.437480 O\n",
"nsites": 28,
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],
"chemical_system": "Co-Li-O-Si",
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"density_atomic": 0.09179929491838312,
"volume": 305.0132359392763,
"volume_molar": 6.560116573176474,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-52120",
"created_at": "2022-09-04T14:37:09.030071Z",
"updated_at": "2022-09-04T14:37:09.030104Z",
"structure_string": "Mn2 P2 O8\n1.0\n4.676605 0.002362 -0.000000\n1.684086 4.362854 -0.000000\n0.000000 -0.000000 6.408085\nMn P O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.349056 0.349055 0.250001 P\n0.650943 0.650944 0.750002 P\n0.708165 0.224238 0.250001 O\n0.760480 0.760481 0.549934 O\n0.239519 0.239519 0.049934 O\n0.239519 0.239519 0.450066 O\n0.775760 0.291834 0.750002 O\n0.291836 0.775759 0.750002 O\n0.760480 0.760481 0.950067 O\n0.224240 0.708163 0.250001 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Mn-O-P",
"density": 3.8085794855373143,
"density_atomic": 0.09179864916207778,
"volume": 130.72087780739616,
"volume_molar": 6.560162720224166,
"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-34180",
"created_at": "2022-09-04T14:37:28.965005Z",
"updated_at": "2022-09-04T14:37:28.965036Z",
"structure_string": "Mn2 P2 O8\n1.0\n4.676605 0.002362 0.000000\n1.684086 4.362854 0.000000\n-0.000000 0.000000 6.408085\nMn P O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.349056 0.349055 0.250001 P\n0.650943 0.650944 0.750002 P\n0.708165 0.224238 0.250001 O\n0.760480 0.760481 0.549934 O\n0.239519 0.239519 0.049934 O\n0.239519 0.239519 0.450066 O\n0.775760 0.291834 0.750002 O\n0.291836 0.775759 0.750002 O\n0.760480 0.760481 0.950067 O\n0.224240 0.708163 0.250001 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mn-O-P",
"density": 3.8085794855373143,
"density_atomic": 0.09179864916207778,
"volume": 130.72087780739616,
"volume_molar": 6.560162720224166,
"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-113159",
"created_at": "2022-09-04T14:38:46.615223Z",
"updated_at": "2022-09-04T14:38:46.615253Z",
"structure_string": "Li2 Mn2 P4 H2 O14\n1.0\n5.789994 -0.033915 2.256884\n-1.298524 6.987952 1.097152\n-0.015153 -0.185491 6.420327\nLi Mn P H O\n2 2 4 2 14\ndirect\n0.399158 0.109120 0.172741 Li\n0.600842 0.890879 0.827258 Li\n0.273827 0.311631 0.714173 Mn\n0.726173 0.688367 0.285827 Mn\n0.245384 0.674855 0.313488 P\n0.754616 0.325143 0.686511 P\n0.880445 0.138127 0.285105 P\n0.119556 0.861873 0.714895 P\n0.205306 0.685085 0.959113 H\n0.794694 0.314913 0.040887 H\n0.923094 0.258024 0.464828 O\n0.076905 0.741975 0.535171 O\n0.298147 0.762008 0.794634 O\n0.701855 0.237991 0.205365 O\n0.635504 0.483644 0.616066 O\n0.364496 0.516354 0.383935 O\n0.926637 0.385069 0.799036 O\n0.436206 0.843165 0.170654 O\n0.881989 0.833120 0.907550 O\n0.118009 0.166878 0.092451 O\n0.234689 0.062348 0.587318 O\n0.073362 0.614930 0.200964 O\n0.563796 0.156836 0.829345 O\n0.765312 0.937651 0.412681 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.09179700259585837,
"volume": 261.44644510520016,
"volume_molar": 6.560280390104701,
"formula_full": "Li2 Mn2 P4 H2 O14",
"formula_reduced": "LiMnP2HO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.9138893951149427,
"spacegroup": 2
},
{
"id": "jvasp-12429",
"created_at": "2022-09-04T14:37:17.991190Z",
"updated_at": "2022-09-04T14:37:17.991212Z",
"structure_string": "Li4 Pb2 O6\n1.0\n5.323046 -0.035439 -0.958283\n-2.893469 4.468100 -0.958283\n0.031892 0.058186 5.494967\nLi Pb O\n4 2 6\ndirect\n0.256760 0.743241 0.750001 Li\n0.743241 0.256760 0.250001 Li\n0.581512 0.418489 0.750001 Li\n0.418488 0.581512 0.250001 Li\n0.089359 0.910641 0.250001 Pb\n0.910641 0.089360 0.750001 Pb\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500001 O\n0.672583 0.833870 0.992700 O\n0.166130 0.327418 0.507302 O\n0.327418 0.166130 0.007302 O\n0.833870 0.672583 0.492699 O\n",
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],
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"volume": 130.7240697361307,
"volume_molar": 6.56032290559196,
"formula_full": "Li4 Pb2 O6",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 1.3727218866666666,
"spacegroup": 15
},
{
"id": "jvasp-43686",
"created_at": "2022-09-04T14:38:11.304681Z",
"updated_at": "2022-09-04T14:38:11.304706Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.487550 -0.002366 0.023277\n-0.538011 6.465204 -0.023277\n-0.600096 0.552434 5.190658\nLi Mn O F\n4 4 4 8\ndirect\n0.218466 0.609416 0.665813 Li\n0.390583 0.781533 0.165813 Li\n0.609416 0.218465 0.834188 Li\n0.781534 0.390582 0.334187 Li\n0.089407 0.089407 0.750000 Mn\n0.259539 0.259538 0.250000 Mn\n0.740461 0.740460 0.750000 Mn\n0.910593 0.910591 0.250000 Mn\n0.001393 0.193359 0.401128 O\n0.806640 -0.001395 0.901129 O\n0.193359 0.001393 0.098872 O\n-0.001394 0.806640 0.598872 O\n0.128402 0.376879 0.867180 F\n0.290781 0.536783 0.355797 F\n0.376879 0.128401 0.632821 F\n0.463216 0.709217 0.855797 F\n0.536784 0.290781 0.144203 F\n0.623120 0.871597 0.367180 F\n0.709218 0.463215 0.644204 F\n0.871598 0.623119 0.132820 F\n",
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],
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"formula_full": "Li4 Mn4 O4 F8",
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},
{
"id": "jvasp-116648",
"created_at": "2022-09-04T14:38:41.518160Z",
"updated_at": "2022-09-04T14:38:41.518188Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n5.361616 -0.000000 0.000000\n0.000000 5.362650 0.000000\n-0.000000 -0.000000 7.577617\nSr Ca Mn O\n2 2 4 12\ndirect\n0.018965 0.247904 0.500000 Sr\n0.518965 0.752096 0.500000 Sr\n0.965078 0.256025 -0.000000 Ca\n0.465078 0.743975 -0.000000 Ca\n0.492623 0.246548 0.755351 Mn\n-0.007377 0.753452 0.244649 Mn\n0.492623 0.246548 0.244649 Mn\n-0.007377 0.753452 0.755351 Mn\n0.017414 0.817989 -0.000000 O\n0.517414 0.182011 -0.000000 O\n0.722132 0.532028 0.788751 O\n0.222132 0.467972 0.211249 O\n0.283067 0.969508 0.269855 O\n0.722132 0.532028 0.211249 O\n0.283067 0.969508 0.730146 O\n0.783068 0.030492 0.269855 O\n0.502904 0.294044 0.500000 O\n0.222132 0.467972 0.788751 O\n0.783068 0.030492 0.730146 O\n0.002903 0.705956 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.08462473381012,
"density_atomic": 0.09179566774436133,
"volume": 217.87520578528094,
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"formula_full": "Sr2 Ca2 Mn4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 26
},
{
"id": "jvasp-71940",
"created_at": "2022-09-04T14:36:05.285628Z",
"updated_at": "2022-09-04T14:36:05.285650Z",
"structure_string": "Be1 Co2 Os1\n1.0\n-1.725599 1.725599 3.658459\n1.725599 -1.725599 3.658459\n1.725599 1.725599 -3.658459\nBe Co Os\n1 2 1\ndirect\n0.750001 0.250000 0.500000 Be\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.250000 0.750001 0.500000 Os\n",
"nsites": 4,
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],
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"volume": 43.5750550519208,
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"formula_full": "Be1 Co2 Os1",
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}
]
}