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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-created_at&page=1138",
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"results": [
{
"id": "jvasp-44230",
"created_at": "2022-09-04T14:38:11.264995Z",
"updated_at": "2022-09-04T14:38:11.265027Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.572881 0.010811 0.025174\n0.209724 5.459338 0.073303\n0.179182 0.614803 7.469915\nMn O F\n6 8 4\ndirect\n0.486262 0.508086 0.994291 Mn\n0.500668 0.825881 0.661828 Mn\n0.508794 0.184502 0.353435 Mn\n-0.000524 0.333167 0.672818 Mn\n0.976209 0.655910 0.319520 Mn\n0.023964 0.990953 -0.001370 Mn\n0.185843 0.281388 0.897982 O\n0.298154 0.788042 0.889846 O\n0.304513 0.464611 0.228869 O\n0.303484 0.130879 0.569384 O\n0.688169 0.533266 0.769568 O\n0.810623 0.710898 0.102716 O\n0.805627 0.378787 0.437163 O\n0.707995 0.879858 0.436611 O\n0.198754 0.638700 0.550859 F\n0.783886 0.026379 0.769874 F\n0.702881 0.201819 0.104435 F\n0.214683 0.966872 0.242164 F\n",
"nsites": 18,
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],
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"density": 4.757759583561191,
"density_atomic": 0.09664873544378726,
"volume": 186.24144348447416,
"volume_molar": 6.23095660005049,
"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
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"spacegroup": 1
},
{
"id": "jvasp-17807",
"created_at": "2022-09-04T14:38:11.261528Z",
"updated_at": "2022-09-04T14:38:11.261557Z",
"structure_string": "Mg2 Pb1\n1.0\n4.201383 0.000000 2.425669\n1.400461 3.961102 2.425669\n-0.000000 0.000000 4.851339\nMg Pb\n2 1\ndirect\n0.749999 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 3,
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"elements": [
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"density": 5.261343931961649,
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"volume": 80.73650081046294,
"volume_molar": 16.2068857450154,
"formula_full": "Mg2 Pb1",
"formula_reduced": "Mg2Pb",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1282234973333333,
"spacegroup": 225
},
{
"id": "jvasp-77386",
"created_at": "2022-09-04T14:38:11.260664Z",
"updated_at": "2022-09-04T14:38:11.260687Z",
"structure_string": "Li2 Hg1 Bi1\n1.0\n-11.382492 3.376491 -0.632148\n-8.007239 0.998566 2.097895\n-6.553160 4.824058 -0.356151\nLi Hg Bi\n2 1 1\ndirect\n0.754895 0.996830 0.996815 Li\n0.245107 0.003168 0.003186 Li\n0.000000 0.000000 0.000000 Hg\n0.499999 -0.000000 -0.000000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Li",
"density": 8.423472371391393,
"density_atomic": 0.0479178640395192,
"volume": 83.47617491257725,
"volume_molar": 12.567631885748023,
"formula_full": "Li2 Hg1 Bi1",
"formula_reduced": "Li2HgBi",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.066807225,
"spacegroup": 12
},
{
"id": "jvasp-14494",
"created_at": "2022-09-04T14:38:11.260522Z",
"updated_at": "2022-09-04T14:38:11.260549Z",
"structure_string": "Tm1 Zn1\n1.0\n3.499980 0.000000 -0.000000\n-0.000000 3.499980 0.000000\n-0.000000 0.000000 3.499980\nTm Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tm",
"Zn"
],
"chemical_system": "Tm-Zn",
"density": 9.076215187813197,
"density_atomic": 0.04664802999664435,
"volume": 42.874265004199984,
"volume_molar": 12.909742941841715,
"formula_full": "Tm1 Zn1",
"formula_reduced": "TmZn",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-54929",
"created_at": "2022-09-04T14:38:11.260518Z",
"updated_at": "2022-09-04T14:38:11.260546Z",
"structure_string": "Ca4 Zn4 Cu2 P6\n1.0\n2.026239 -3.509547 0.000000\n2.026239 3.509547 -0.000000\n0.000000 0.000000 21.427027\nCa Zn Cu P\n4 4 2 6\ndirect\n0.000000 0.000000 0.658923 Ca\n0.000000 0.000000 0.341077 Ca\n0.000000 0.000000 0.158923 Ca\n0.000000 0.000000 0.841077 Ca\n0.333333 0.666667 0.956847 Zn\n0.666667 0.333333 0.456847 Zn\n0.666667 0.333333 0.043153 Zn\n0.333333 0.666667 0.543153 Zn\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.576332 P\n0.333333 0.666667 0.423669 P\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.923669 P\n0.333333 0.666667 0.076331 P\n0.666667 0.333333 0.250000 P\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"Cu",
"P"
],
"chemical_system": "Ca-Cu-P-Zn",
"density": 4.004362631801912,
"density_atomic": 0.052503268086490924,
"volume": 304.74293473774816,
"volume_molar": 11.470030303788832,
"formula_full": "Ca4 Zn4 Cu2 P6",
"formula_reduced": "Ca2Zn2CuP3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.54680107375,
"spacegroup": 194
},
{
"id": "jvasp-109836",
"created_at": "2022-09-04T14:38:11.247076Z",
"updated_at": "2022-09-04T14:38:11.247097Z",
"structure_string": "Na2 Ag1 Sb1 Cl6\n1.0\n6.458978 -0.000000 3.729093\n2.152993 6.089583 3.729093\n-0.000000 -0.000000 7.458186\nNa Ag Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.749814 0.250186 0.250186 Cl\n0.250186 0.250186 0.749814 Cl\n0.250186 0.749813 0.749814 Cl\n0.250186 0.749813 0.250186 Cl\n0.749814 0.250186 0.749814 Cl\n0.749814 0.749813 0.250186 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Ag",
"Sb",
"Cl"
],
"chemical_system": "Ag-Cl-Na-Sb",
"density": 2.764229792934875,
"density_atomic": 0.03408909176256092,
"volume": 293.3489712677742,
"volume_molar": 17.665887967757318,
"formula_full": "Na2 Ag1 Sb1 Cl6",
"formula_reduced": "Na2AgSbCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-11123",
"created_at": "2022-09-04T14:38:11.245538Z",
"updated_at": "2022-09-04T14:38:11.245569Z",
"structure_string": "Ba2 Sr1 Te1 O6\n1.0\n5.304493 -0.015437 2.995421\n1.741348 5.010548 2.995421\n-0.021774 -0.015437 6.091775\nBa Sr Te O\n2 1 1 6\ndirect\n0.748540 0.748539 0.748540 Ba\n0.251460 0.251460 0.251460 Ba\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Te\n0.675182 0.281078 0.771800 O\n0.281079 0.771799 0.675181 O\n0.771800 0.675181 0.281079 O\n0.324819 0.718921 0.228200 O\n0.228201 0.324818 0.718922 O\n0.718922 0.228200 0.324819 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Te",
"O"
],
"chemical_system": "Ba-O-Sr-Te",
"density": 5.984402335113846,
"density_atomic": 0.06151345628484141,
"volume": 162.56605633886764,
"volume_molar": 9.789956740707511,
"formula_full": "Ba2 Sr1 Te1 O6",
"formula_reduced": "Ba2SrTeO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.4624557016666664,
"spacegroup": 148
},
{
"id": "jvasp-9589",
"created_at": "2022-09-04T14:38:11.241498Z",
"updated_at": "2022-09-04T14:38:11.241524Z",
"structure_string": "Hg2 C4 O8\n1.0\n0.000000 5.110022 -0.066384\n5.277735 0.000000 0.000000\n0.000000 -2.088297 -6.110578\nHg C O\n2 4 8\ndirect\n0.500000 0.242713 0.250000 Hg\n0.499999 0.742714 0.750000 Hg\n0.948749 0.871328 0.282077 C\n0.051250 0.371328 0.717923 C\n0.948747 0.114103 0.782082 C\n0.051252 0.614103 0.217917 C\n0.892163 0.513510 0.583654 O\n0.107836 0.013509 0.416346 O\n0.107834 0.971922 0.916349 O\n0.892165 0.471921 0.083651 O\n0.690703 0.073952 0.680825 O\n0.309296 0.573952 0.319174 O\n0.309298 0.411476 0.819175 O\n0.690701 0.911476 0.180824 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"C",
"O"
],
"chemical_system": "C-Hg-O",
"density": 5.7904519837585156,
"density_atomic": 0.08457685604255571,
"volume": 165.52991746294938,
"volume_molar": 7.1203175925218805,
"formula_full": "Hg2 C4 O8",
"formula_reduced": "Hg(CO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.1358898,
"spacegroup": 14
},
{
"id": "jvasp-47130",
"created_at": "2022-09-04T14:38:11.238972Z",
"updated_at": "2022-09-04T14:38:11.238995Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n2.825960 4.129216 -0.000000\n-2.825960 4.129216 -0.000000\n0.000000 0.000000 6.199725\nLi Fe P O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.183107 0.183107 0.250000 Fe\n0.816894 0.816894 0.750001 Fe\n0.146017 0.146017 0.750001 P\n0.853984 0.853984 0.250000 P\n0.188173 0.748805 0.250000 O\n0.251196 0.811828 0.750001 O\n0.256536 0.256536 0.547875 O\n0.256536 0.256536 0.952127 O\n0.743465 0.743465 0.047874 O\n0.743465 0.743465 0.452126 O\n0.748805 0.188173 0.250000 O\n0.811828 0.251196 0.750001 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.62103477025067,
"density_atomic": 0.09675914055654487,
"volume": 144.68917271767796,
"volume_molar": 6.22384688967006,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4426507142857146,
"spacegroup": 63
},
{
"id": "jvasp-9253",
"created_at": "2022-09-04T14:38:11.237599Z",
"updated_at": "2022-09-04T14:38:11.237608Z",
"structure_string": "Ca4 Sn4 O8\n1.0\n3.492449 0.142677 -0.017402\n1.992593 8.892109 -0.190080\n0.846414 0.241359 10.191800\nCa Sn O\n4 4 8\ndirect\n0.357026 0.854660 0.934837 Ca\n0.647023 0.117133 0.085250 Ca\n0.960347 0.792907 0.271870 Ca\n0.043606 0.178890 0.748223 Ca\n0.284576 0.514464 0.847949 Sn\n0.699801 0.806760 0.613164 Sn\n0.304122 0.165051 0.406918 Sn\n0.719345 0.457340 0.172125 Sn\n0.276214 0.321947 0.251786 O\n0.447280 0.334710 0.727657 O\n0.556675 0.637084 0.292426 O\n0.727710 0.649847 0.768282 O\n0.178045 0.113243 0.951704 O\n0.106870 0.915456 0.707072 O\n0.826003 0.858552 0.068383 O\n0.897062 0.056342 0.313021 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.03743948016127,
"density_atomic": 0.050976333515557276,
"volume": 313.8711416959209,
"volume_molar": 11.813601223717132,
"formula_full": "Ca4 Sn4 O8",
"formula_reduced": "CaSnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-44746",
"created_at": "2022-09-04T14:38:11.235176Z",
"updated_at": "2022-09-04T14:38:11.235212Z",
"structure_string": "Li2 Fe1 Cu1 O4\n1.0\n0.000000 5.565729 0.356670\n2.782359 0.000000 0.000000\n0.000000 -2.182376 -4.717244\nLi Fe Cu O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.787155 0.000000 0.236272 O\n0.229810 0.500000 0.321471 O\n0.212844 0.000000 0.763727 O\n0.770189 0.500000 0.678528 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.6212376281217376,
"density_atomic": 0.11285916296325961,
"volume": 70.88480713439577,
"volume_molar": 5.335978578859795,
"formula_full": "Li2 Fe1 Cu1 O4",
"formula_reduced": "Li2FeCuO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.84761374375,
"spacegroup": 10
},
{
"id": "jvasp-9613",
"created_at": "2022-09-04T14:38:11.229378Z",
"updated_at": "2022-09-04T14:38:11.229408Z",
"structure_string": "Sr4 Ge2 S8\n1.0\n0.000000 6.743238 0.007358\n6.682849 0.000000 0.000000\n0.000000 -2.545574 -7.814259\nSr Ge S\n4 2 8\ndirect\n0.764943 0.750000 0.566569 Sr\n0.235058 0.250000 0.433431 Sr\n0.723675 0.750000 0.054799 Sr\n0.276325 0.250000 0.945200 Sr\n0.273861 0.750000 0.199354 Ge\n0.726140 0.250000 0.800645 Ge\n0.503666 0.505970 0.740385 S\n0.496335 0.005970 0.259615 S\n0.496335 0.494030 0.259615 S\n0.503666 0.994030 0.740385 S\n0.082001 0.750000 0.377654 S\n0.918000 0.250000 0.622346 S\n0.903500 0.250000 0.079558 S\n0.096500 0.750000 0.920442 S\n",
"nsites": 14,
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"elements": [
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"Ge",
"S"
],
"chemical_system": "Ge-S-Sr",
"density": 3.5486655991090625,
"density_atomic": 0.039770815730240876,
"volume": 352.01691851029096,
"volume_molar": 15.142110236931584,
"formula_full": "Sr4 Ge2 S8",
"formula_reduced": "Sr2GeS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.9611597957142858,
"spacegroup": 11
}
]
}