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"results": [
{
"id": "jvasp-43070",
"created_at": "2022-09-04T14:38:06.733052Z",
"updated_at": "2022-09-04T14:38:06.733076Z",
"structure_string": "Li4 Mn2 F8\n1.0\n2.933193 0.000000 0.000000\n-1.466596 4.748175 0.000000\n0.000000 -0.000000 9.733823\nLi Mn F\n4 2 8\ndirect\n0.374542 0.749087 0.438113 Li\n0.374542 0.749087 0.061887 Li\n0.625457 0.250914 0.561887 Li\n0.625457 0.250914 0.938113 Li\n0.119499 0.238999 0.250000 Mn\n0.880499 0.761002 0.750000 Mn\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.458215 0.916436 0.250000 F\n0.276855 0.553713 0.617227 F\n0.276855 0.553713 0.882772 F\n0.541783 0.083565 0.750000 F\n0.723143 0.446288 0.117227 F\n0.723143 0.446288 0.382772 F\n",
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],
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"density": 3.547625883098554,
"density_atomic": 0.10327072690967751,
"volume": 135.56600615627175,
"volume_molar": 5.831411223886393,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
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{
"id": "jvasp-12373",
"created_at": "2022-09-04T14:38:13.413242Z",
"updated_at": "2022-09-04T14:38:13.413269Z",
"structure_string": "Cr4 Co2 S8\n1.0\n5.979248 -0.000000 3.452121\n1.993083 5.637290 3.452121\n-0.000000 -0.000000 6.904241\nCr Co S\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Co\n0.875000 0.875000 0.875000 Co\n0.732788 0.255737 0.255737 S\n0.267212 0.744263 0.744263 S\n0.744262 0.744263 0.744263 S\n0.255737 0.255737 0.732788 S\n0.744263 0.267212 0.744262 S\n0.255737 0.732788 0.255737 S\n0.744262 0.744263 0.267212 S\n0.255737 0.255737 0.255737 S\n",
"nsites": 14,
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"elements": [
"Cr",
"Co",
"S"
],
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"density": 4.155428318448156,
"density_atomic": 0.06015824379620072,
"volume": 232.71955955742456,
"volume_molar": 10.0104996090001,
"formula_full": "Cr4 Co2 S8",
"formula_reduced": "Cr2CoS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.234917957142857,
"spacegroup": 227
},
{
"id": "jvasp-10599",
"created_at": "2022-09-04T14:38:14.329858Z",
"updated_at": "2022-09-04T14:38:14.329884Z",
"structure_string": "Ca2 Cr4 O8\n1.0\n6.514556 -0.315466 -0.223068\n2.984076 5.168571 -0.000000\n2.984076 1.722857 4.872975\nCa Cr O\n2 4 8\ndirect\n0.050872 0.983043 0.983044 Ca\n0.090985 0.636338 0.636338 Ca\n0.548908 0.150364 0.150364 Cr\n0.600243 0.139786 0.629987 Cr\n0.600243 0.629986 0.139786 Cr\n0.600243 0.629986 0.629987 Cr\n0.396864 0.372242 0.372242 O\n0.396864 0.372242 0.858652 O\n0.396865 0.858651 0.372242 O\n0.776058 0.407981 0.407982 O\n0.433662 0.855446 0.855447 O\n0.786069 0.402092 0.905921 O\n0.786069 0.905920 0.402092 O\n0.786069 0.905920 0.905921 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 4.041968998708184,
"density_atomic": 0.08189116425670934,
"volume": 170.95861473056272,
"volume_molar": 7.353834586014702,
"formula_full": "Ca2 Cr4 O8",
"formula_reduced": "CaCr2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-53187",
"created_at": "2022-09-04T14:38:13.173196Z",
"updated_at": "2022-09-04T14:38:13.173225Z",
"structure_string": "K4 S2 O8\n1.0\n5.759328 -0.081452 -0.054392\n-2.950203 5.109902 0.108783\n0.072266 -0.125168 7.865397\nK S O\n4 2 8\ndirect\n0.382146 0.691073 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 -0.000000 0.500000 K\n0.617856 0.308927 0.250000 K\n0.302651 0.651326 0.250000 S\n0.697350 0.348674 0.750000 S\n0.126408 0.769001 0.250001 O\n0.475591 0.737793 0.403910 O\n0.475591 0.737798 0.096090 O\n0.126407 0.357406 0.249999 O\n0.873594 0.642594 0.750002 O\n0.524410 0.262206 0.596090 O\n0.524410 0.262202 0.903911 O\n0.873594 0.230999 0.749999 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.519900242578648,
"density_atomic": 0.06095882327617533,
"volume": 229.66322588893627,
"volume_molar": 9.879030526420362,
"formula_full": "K4 S2 O8",
"formula_reduced": "K2SO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-11698",
"created_at": "2022-09-04T14:38:14.640534Z",
"updated_at": "2022-09-04T14:38:14.640563Z",
"structure_string": "V4 Zn2 O8\n1.0\n5.967518 0.002662 -0.003430\n-0.002776 5.967915 -0.000532\n-2.979911 -2.984873 4.221957\nV Zn O\n4 2 8\ndirect\n-0.000000 0.500001 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500001 0.500001 V\n0.500000 0.500000 0.000000 V\n0.374981 0.124970 0.249967 Zn\n0.625019 0.875031 0.750034 Zn\n0.759994 0.279966 0.019997 O\n0.759998 0.740037 0.019993 O\n0.220057 0.740019 0.480028 O\n0.240028 0.259987 0.519970 O\n0.779943 0.259983 0.519973 O\n0.240002 0.259965 0.980008 O\n0.759973 0.740014 0.480032 O\n0.240006 0.720036 0.980004 O\n",
"nsites": 14,
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"elements": [
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"Zn",
"O"
],
"chemical_system": "O-V-Zn",
"density": 5.111032129955421,
"density_atomic": 0.09315398724489814,
"volume": 150.28878971325784,
"volume_molar": 6.46471604502342,
"formula_full": "V4 Zn2 O8",
"formula_reduced": "V2ZnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4163704,
"spacegroup": 227
},
{
"id": "jvasp-45915",
"created_at": "2022-09-04T14:38:06.546708Z",
"updated_at": "2022-09-04T14:38:06.546729Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.811418 0.000001 0.000000\n0.000000 -2.777873 7.747471\n2.405710 -4.166810 0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.006157 0.018471 0.987686 Li\n0.569347 0.708040 0.861307 Li\n0.449302 0.347903 0.101397 Ni\n0.126206 0.378618 0.747587 Ni\n0.863781 0.591341 0.272440 P\n0.711724 0.135168 0.576555 P\n0.158743 0.522494 0.018799 O\n0.034216 0.204020 0.549028 O\n0.541294 0.522494 0.299964 O\n0.416756 0.204020 0.830196 O\n0.753050 0.204020 0.212737 O\n0.928097 0.784288 0.143808 O\n0.647408 0.942221 0.705186 O\n0.822457 0.522494 0.636249 O\n",
"nsites": 14,
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"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.4340247239902135,
"density_atomic": 0.09013453818571647,
"volume": 155.32336751039753,
"volume_molar": 6.681279874748747,
"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0662717,
"spacegroup": 148
},
{
"id": "jvasp-117402",
"created_at": "2022-09-04T14:38:26.534336Z",
"updated_at": "2022-09-04T14:38:26.534371Z",
"structure_string": "Na2 Mn4 O8\n1.0\n5.951856 -0.001168 0.000950\n-2.975589 4.203129 2.975921\n-0.001006 -0.000119 5.952607\nNa Mn O\n2 4 8\ndirect\n0.000027 0.000043 -0.000019 Na\n0.749977 0.499961 0.750017 Na\n0.374998 0.249999 0.375003 Mn\n0.875001 0.249996 0.375002 Mn\n0.375002 0.750001 0.374998 Mn\n0.375001 0.750002 0.875001 Mn\n0.144512 0.289026 0.145018 O\n0.605484 0.210971 0.184042 O\n0.565965 0.710969 0.144517 O\n0.144998 0.710966 0.144516 O\n0.605486 0.210970 0.604986 O\n0.144515 0.289026 0.565956 O\n0.605001 0.789037 0.605483 O\n0.184032 0.789030 0.605484 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.39102620757368,
"density_atomic": 0.09402641102668916,
"volume": 148.8943356141301,
"volume_molar": 6.40473319596409,
"formula_full": "Na2 Mn4 O8",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.569856783251231,
"spacegroup": 227
},
{
"id": "jvasp-44900",
"created_at": "2022-09-04T14:38:07.332281Z",
"updated_at": "2022-09-04T14:38:07.332303Z",
"structure_string": "Li2 Mn4 O8\n1.0\n5.753572 0.034525 0.024412\n2.906685 4.965477 0.024412\n2.906685 1.678176 4.673359\nLi Mn O\n2 4 8\ndirect\n0.121339 0.121340 0.121340 Li\n0.496287 0.496289 0.496287 Li\n0.008235 0.498776 0.498775 Mn\n0.498775 0.498776 0.008236 Mn\n0.498774 0.008238 0.498775 Mn\n0.878917 0.878922 0.878919 Mn\n0.261265 0.261267 0.261266 O\n0.252037 0.715590 0.252038 O\n0.252037 0.252040 0.715589 O\n0.715588 0.252040 0.252038 O\n0.265973 0.752135 0.752133 O\n0.752132 0.752135 0.265974 O\n0.752132 0.265977 0.752133 O\n0.746488 0.746493 0.746490 O\n",
"nsites": 14,
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],
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"density": 4.5293810487014445,
"density_atomic": 0.10559761028414173,
"volume": 132.57875781780328,
"volume_molar": 5.702913866891156,
"formula_full": "Li2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-44767",
"created_at": "2022-09-04T14:38:07.740561Z",
"updated_at": "2022-09-04T14:38:07.740588Z",
"structure_string": "Li2 V2 Fe2 O8\n1.0\n5.839708 -0.239325 -0.090237\n0.207213 5.840936 0.090237\n-3.007133 -2.818431 4.145023\nLi V Fe O\n2 2 2 8\ndirect\n0.000000 -0.000000 0.500000 Li\n-0.000000 0.500001 0.000000 Li\n0.376928 0.626928 0.750000 V\n0.623072 0.373072 0.250000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000001 0.499999 Fe\n0.253576 0.255769 0.502193 O\n0.261916 0.752920 0.508997 O\n0.743923 0.752920 0.991002 O\n0.746424 0.248617 0.002193 O\n0.253575 0.751382 -0.002193 O\n0.256077 0.247080 0.008997 O\n0.738084 0.247080 0.491002 O\n0.746424 0.744231 0.497806 O\n",
"nsites": 14,
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],
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"density": 4.168132996521929,
"density_atomic": 0.09886481163375929,
"volume": 141.60751200196927,
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"formula_full": "Li2 V2 Fe2 O8",
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},
{
"id": "jvasp-42989",
"created_at": "2022-09-04T14:38:13.040213Z",
"updated_at": "2022-09-04T14:38:13.040233Z",
"structure_string": "Li2 Mn1 V3 O8\n1.0\n5.881310 0.055168 0.039009\n2.988431 5.065779 0.039009\n2.988431 1.725372 4.763060\nLi Mn V O\n2 1 3 8\ndirect\n0.127050 0.127050 0.127050 Li\n0.872949 0.872950 0.872950 Li\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.260625 0.260626 0.260626 O\n0.262837 0.262837 0.716270 O\n0.262837 0.716270 0.262837 O\n0.716270 0.262837 0.262837 O\n0.283731 0.737163 0.737163 O\n0.737163 0.283731 0.737163 O\n0.737162 0.737163 0.283731 O\n0.739374 0.739374 0.739375 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09975506927441331,
"volume": 140.3437449528285,
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"formula_full": "Li2 Mn1 V3 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-22117",
"created_at": "2022-09-04T14:38:13.706637Z",
"updated_at": "2022-09-04T14:38:13.706667Z",
"structure_string": "Nd2 Pd4 O8\n1.0\n5.289096 -0.000000 -2.629637\n-1.307404 5.124962 -2.629637\n-0.014056 -0.018092 6.605635\nNd Pd O\n2 4 8\ndirect\n0.875001 0.625000 0.750000 Nd\n0.125000 0.375000 0.250000 Nd\n0.500000 0.000000 -0.000000 Pd\n-0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500001 0.500000 -0.000000 Pd\n0.826299 0.625970 0.351754 O\n0.725784 0.326298 0.851754 O\n0.125969 0.025456 0.851755 O\n0.525456 0.225783 0.351754 O\n0.173702 0.374030 0.648246 O\n0.274217 0.673702 0.148246 O\n0.474544 0.774216 0.648246 O\n0.874031 0.974544 0.148245 O\n",
"nsites": 14,
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],
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"density": 7.832113822020875,
"density_atomic": 0.07840860571396864,
"volume": 178.55182951564555,
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"formula_full": "Nd2 Pd4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 88
},
{
"id": "jvasp-45855",
"created_at": "2022-09-04T14:38:05.409011Z",
"updated_at": "2022-09-04T14:38:05.409031Z",
"structure_string": "Li2 Co2 Cu2 O8\n1.0\n5.563998 -0.010469 -0.010653\n2.725939 5.170304 0.335891\n2.732733 2.066140 4.922343\nLi Co Cu O\n2 2 2 8\ndirect\n0.500001 0.499999 0.000000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 0.000000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.264806 0.209242 0.713170 O\n0.748463 0.775213 0.722250 O\n0.274714 0.753757 0.703697 O\n0.188906 0.788131 0.284423 O\n0.811095 0.211868 0.715577 O\n0.725286 0.246242 0.296303 O\n0.251537 0.224786 0.277749 O\n0.735195 0.790757 0.286830 O\n",
"nsites": 14,
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],
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"density": 4.655972767013837,
"density_atomic": 0.10147590800092392,
"volume": 137.96378151031212,
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"formula_full": "Li2 Co2 Cu2 O8",
"formula_reduced": "LiCoCuO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.9887807642857147,
"spacegroup": 2
}
]
}