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{
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{
"id": "jvasp-44713",
"created_at": "2022-09-04T14:38:07.131549Z",
"updated_at": "2022-09-04T14:38:07.131579Z",
"structure_string": "Li4 Mn2 Fe2 P4 O16\n1.0\n0.000000 4.704613 -0.002980\n5.953619 0.000000 0.000000\n0.000000 -0.029162 -10.169849\nLi Mn Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.516372 0.250000 0.226101 Mn\n0.483628 0.750000 0.773899 Mn\n0.983610 0.250000 0.723067 Fe\n0.016390 0.750000 0.276933 Fe\n0.077963 0.250000 0.414955 P\n0.411478 0.250000 0.899202 P\n0.588522 0.750000 0.100798 P\n0.922037 0.750000 0.585045 P\n0.214275 0.457928 0.342665 O\n0.246596 0.750000 0.587841 O\n0.261842 0.750000 0.104934 O\n0.267104 0.044260 0.828894 O\n0.267104 0.455741 0.828894 O\n0.295401 0.250000 0.041779 O\n0.704599 0.750000 0.958222 O\n0.785725 0.957928 0.657335 O\n0.732896 0.955741 0.171106 O\n0.738158 0.250000 0.895066 O\n0.753403 0.250000 0.412159 O\n0.785725 0.542072 0.657335 O\n0.214275 0.042072 0.342665 O\n0.791249 0.750000 0.443899 O\n0.732896 0.544260 0.171106 O\n0.208751 0.250000 0.556101 O\n",
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"formula_full": "Li4 Mn2 Fe2 P4 O16",
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{
"id": "jvasp-37091",
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"updated_at": "2022-09-04T14:38:07.140712Z",
"structure_string": "Sm1 Co1 C2\n1.0\n-3.704859 0.000000 0.000000\n0.000000 -2.262664 -3.033411\n0.000000 -2.262664 3.033411\nSm Co C\n1 1 2\ndirect\n0.000000 0.004431 0.995567 Sm\n0.500000 0.386865 0.613133 Co\n0.500000 0.848123 0.454421 C\n0.500000 0.545577 0.151875 C\n",
"nsites": 4,
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"elements": [
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"Co",
"C"
],
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"density_atomic": 0.0786514959072425,
"volume": 50.85726538141617,
"volume_molar": 7.656740269889082,
"formula_full": "Sm1 Co1 C2",
"formula_reduced": "SmCoC2",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.11802744375,
"spacegroup": 38
},
{
"id": "jvasp-46790",
"created_at": "2022-09-04T14:38:07.149167Z",
"updated_at": "2022-09-04T14:38:07.149195Z",
"structure_string": "Li4 Ti2 Cr4 O12\n1.0\n5.090984 0.003029 0.000000\n-2.555784 4.402964 -0.000000\n0.000000 0.000000 9.987324\nLi Ti Cr O\n4 2 4 12\ndirect\n0.147994 0.647993 0.750000 Li\n0.352006 0.852005 0.250000 Li\n0.647994 0.147994 0.750000 Li\n0.852005 0.352006 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.163623 0.836376 0.500000 Cr\n0.336377 0.663622 0.000000 Cr\n0.663622 0.336377 0.000000 Cr\n0.836377 0.163623 0.500000 Cr\n0.505946 0.165724 0.392588 O\n0.828949 0.828949 0.398959 O\n0.334276 0.994053 0.892588 O\n0.671051 0.671050 0.898959 O\n0.328949 0.328949 0.101041 O\n0.005946 0.665724 0.107412 O\n0.494054 0.834275 0.607412 O\n0.165724 0.505946 0.392588 O\n0.994053 0.334276 0.892588 O\n0.834275 0.494054 0.607412 O\n0.171051 0.171051 0.601041 O\n0.665724 0.005946 0.107412 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.8814968635770883,
"density_atomic": 0.09823736646183573,
"volume": 223.94737147749973,
"volume_molar": 6.130193608497784,
"formula_full": "Li4 Ti2 Cr4 O12",
"formula_reduced": "Li2TiCr2O6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 64
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{
"id": "jvasp-20955",
"created_at": "2022-09-04T14:38:07.150320Z",
"updated_at": "2022-09-04T14:38:07.150348Z",
"structure_string": "Ca8 Ti8 O24\n1.0\n0.000000 7.692849 0.002511\n7.666889 0.000000 0.000000\n0.000000 -0.142989 -7.691546\nCa Ti O\n8 8 24\ndirect\n0.723131 0.250000 0.767503 Ca\n0.276869 0.750000 0.232497 Ca\n0.232499 0.250000 0.776867 Ca\n0.767501 0.750000 0.223133 Ca\n0.732498 0.250000 0.276871 Ca\n0.267502 0.750000 0.723130 Ca\n0.223131 0.250000 0.267502 Ca\n0.776869 0.750000 0.732499 Ca\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.541643 0.958251 0.250423 O\n0.250419 0.041749 0.041641 O\n0.749581 0.541749 0.958360 O\n0.549832 0.250000 0.029742 O\n0.450168 0.750000 0.970258 O\n0.970259 0.250000 0.950170 O\n0.029741 0.750000 0.049830 O\n0.541643 0.541750 0.250423 O\n0.458357 0.041750 0.749578 O\n0.458357 0.458251 0.749578 O\n0.750423 0.458251 0.541641 O\n0.950169 0.750000 0.470260 O\n0.249577 0.541750 0.458359 O\n0.750423 0.041749 0.541641 O\n0.958357 0.458251 0.249577 O\n0.041642 0.958252 0.750424 O\n0.041642 0.541749 0.750424 O\n0.958357 0.041749 0.249577 O\n0.250419 0.458251 0.041641 O\n0.049831 0.250000 0.529741 O\n0.529743 0.750000 0.549831 O\n0.470257 0.250000 0.450169 O\n0.249577 0.958251 0.458359 O\n0.749581 0.958251 0.958360 O\n",
"nsites": 40,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.980880887125402,
"density_atomic": 0.0881744179162604,
"volume": 453.6463176653818,
"volume_molar": 6.82980495059151,
"formula_full": "Ca8 Ti8 O24",
"formula_reduced": "CaTiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-37751",
"created_at": "2022-09-04T14:38:07.151557Z",
"updated_at": "2022-09-04T14:38:07.151588Z",
"structure_string": "K3 Cd1\n1.0\n5.785204 0.000000 0.000000\n0.000000 5.785204 0.000000\n0.000000 0.000000 5.785204\nK Cd\n3 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.9699954098069343,
"density_atomic": 0.02065874608969303,
"volume": 193.6225936769542,
"volume_molar": 29.150562835972604,
"formula_full": "K3 Cd1",
"formula_reduced": "K3Cd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-18317",
"created_at": "2022-09-04T14:38:07.153569Z",
"updated_at": "2022-09-04T14:38:07.153579Z",
"structure_string": "Np1 Bi1\n1.0\n3.899878 -0.000000 2.251596\n1.299960 3.676840 2.251596\n-0.000000 -0.000000 4.503191\nNp Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500001 Bi\n",
"nsites": 2,
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"elements": [
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"Bi"
],
"chemical_system": "Bi-Np",
"density": 11.468820342174233,
"density_atomic": 0.030973042974800066,
"volume": 64.57227988955484,
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"formula_full": "Np1 Bi1",
"formula_reduced": "NpBi",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-46972",
"created_at": "2022-09-04T14:38:07.153996Z",
"updated_at": "2022-09-04T14:38:07.154007Z",
"structure_string": "Na1 Mn3 O4\n1.0\n3.184182 -0.043775 -0.059516\n-0.264349 5.316506 0.059810\n-0.264371 -1.527656 5.092649\nNa Mn O\n1 3 4\ndirect\n0.000169 0.999937 0.999848 Na\n0.500163 -0.000057 0.499857 Mn\n0.000201 0.499923 0.499840 Mn\n0.500149 0.499946 0.999855 Mn\n0.000228 0.731072 0.268663 O\n0.453797 0.729653 0.729564 O\n0.546578 0.270210 0.270121 O\n0.000228 0.268753 0.730982 O\n",
"nsites": 8,
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"elements": [
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"Mn",
"O"
],
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"density": 4.8429523542998005,
"density_atomic": 0.09266010023264845,
"volume": 86.33705316434818,
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"formula_full": "Na1 Mn3 O4",
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"formula_anonymous": "AB3C4",
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"spacegroup": 12
},
{
"id": "jvasp-38817",
"created_at": "2022-09-04T14:38:07.156595Z",
"updated_at": "2022-09-04T14:38:07.156621Z",
"structure_string": "Np1 Cd1 Au2\n1.0\n-0.000000 3.518484 3.518484\n3.518484 -0.000000 3.518484\n3.518484 3.518484 -0.000000\nNp Cd Au\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Np\n0.250001 0.250001 0.250001 Cd\n0.499999 0.499999 0.499999 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Np1 Cd1 Au2",
"formula_reduced": "NpCdAu2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-46780",
"created_at": "2022-09-04T14:38:07.157831Z",
"updated_at": "2022-09-04T14:38:07.157869Z",
"structure_string": "Li14 Sb4 S4\n1.0\n5.649114 0.040604 0.023592\n2.122624 8.537792 0.044453\n2.093309 3.363136 9.009261\nLi Sb S\n14 4 4\ndirect\n0.551516 0.438536 0.870336 Li\n0.448483 0.561464 0.129663 Li\n0.898492 0.741380 0.200887 Li\n0.442000 0.059472 0.120971 Li\n0.659889 0.110914 0.447128 Li\n0.205618 0.348188 0.480851 Li\n0.393390 0.745099 0.330281 Li\n0.925601 0.079185 0.127753 Li\n0.794381 0.651812 0.519148 Li\n0.340110 0.889086 0.552871 Li\n0.074398 0.920815 0.872246 Li\n0.557999 0.940528 0.879029 Li\n0.101507 0.258620 0.799112 Li\n0.606609 0.254901 0.669718 Li\n0.884125 0.632172 0.876561 Sb\n0.250489 0.568660 0.634254 Sb\n0.749510 0.431340 0.365745 Sb\n0.115874 0.367828 0.123438 Sb\n0.650644 0.923330 0.336554 S\n0.734453 0.151744 0.905399 S\n0.349355 0.076670 0.663446 S\n0.265546 0.848256 0.094600 S\n",
"nsites": 22,
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"elements": [
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"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.7344914007531704,
"density_atomic": 0.050848848774382144,
"volume": 432.65482956388365,
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"formula_full": "Li14 Sb4 S4",
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"formula_anonymous": "A2B2C7",
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{
"id": "jvasp-109908",
"created_at": "2022-09-04T14:38:07.165001Z",
"updated_at": "2022-09-04T14:38:07.165023Z",
"structure_string": "Li2 Mn2 F6\n1.0\n4.993537 -0.004078 0.000000\n-4.101838 2.847868 0.000000\n-0.000000 -0.000000 7.058335\nLi Mn F\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.747886 0.252114 0.250000 Mn\n0.252114 0.747886 0.749999 Mn\n0.642086 0.357914 0.567610 F\n0.911275 0.088725 0.749999 F\n0.642086 0.357914 0.932389 F\n0.357914 0.642087 0.432389 F\n0.357914 0.642087 0.067610 F\n0.088726 0.911275 0.250000 F\n",
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],
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"volume": 100.25805094774442,
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"formula_full": "Li2 Mn2 F6",
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"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-40769",
"created_at": "2022-09-04T14:38:07.165687Z",
"updated_at": "2022-09-04T14:38:07.165710Z",
"structure_string": "Ta1 Mn1 As1\n1.0\n3.708150 -0.000001 2.140901\n1.236049 3.496078 2.140901\n-0.000001 -0.000000 4.281802\nTa Mn As\n1 1 1\ndirect\n0.249999 0.250001 0.250000 Ta\n0.500001 0.499999 0.499999 Mn\n0.999999 0.000001 -0.000000 As\n",
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"spacegroup": 216
},
{
"id": "jvasp-40609",
"created_at": "2022-09-04T14:38:07.168384Z",
"updated_at": "2022-09-04T14:38:07.168397Z",
"structure_string": "Al1 Ge1 Ru2\n1.0\n0.000000 3.015863 3.015863\n3.015863 -0.000000 3.015863\n3.015863 3.015863 0.000000\nAl Ge Ru\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Al\n0.750000 0.750000 0.750000 Ge\n0.000000 0.000000 0.000000 Ru\n0.499999 0.499999 0.499999 Ru\n",
"nsites": 4,
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],
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"volume": 54.86113940920668,
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"formula_full": "Al1 Ge1 Ru2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}