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{
"id": "jvasp-9679",
"created_at": "2022-09-04T14:38:09.666516Z",
"updated_at": "2022-09-04T14:38:09.666537Z",
"structure_string": "Th2 Ti4 O12\n1.0\n4.942214 -0.006617 1.746992\n1.903739 6.477283 1.569834\n-0.000153 -0.004930 6.931362\nTh Ti O\n2 4 12\ndirect\n0.750000 0.187614 0.812385 Th\n0.250000 0.812385 0.187614 Th\n0.937848 0.352290 0.188888 Ti\n0.562152 0.811111 0.647709 Ti\n0.062152 0.647709 0.811111 Ti\n0.437848 0.188888 0.352290 Ti\n0.971020 0.729587 0.547828 O\n0.528980 0.452171 0.270412 O\n0.156229 0.904114 0.823068 O\n0.469322 0.881636 0.397712 O\n0.656229 0.823068 0.904114 O\n0.471020 0.547828 0.729587 O\n0.028981 0.270412 0.452171 O\n0.969322 0.397712 0.881637 O\n0.530679 0.118363 0.602287 O\n0.030679 0.602287 0.118363 O\n0.843771 0.095885 0.176931 O\n0.343771 0.176931 0.095885 O\n",
"nsites": 18,
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"elements": [
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"density": 6.339539542849831,
"density_atomic": 0.08108163487306012,
"volume": 221.99848372791766,
"volume_molar": 7.42725620842272,
"formula_full": "Th2 Ti4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 15
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{
"id": "jvasp-44469",
"created_at": "2022-09-04T14:38:09.670172Z",
"updated_at": "2022-09-04T14:38:09.670200Z",
"structure_string": "Cr4 O12\n1.0\n6.634175 0.013045 -0.109986\n-0.667180 6.600554 0.109986\n-1.441751 1.300792 5.482363\nCr O\n4 12\ndirect\n0.193963 0.621874 0.764650 Cr\n0.378125 0.806036 0.264651 Cr\n0.621875 0.193963 0.735349 Cr\n0.806037 0.378124 0.235349 Cr\n0.012438 0.783721 0.660873 O\n0.091284 0.391521 0.807006 O\n0.216279 0.987561 0.160873 O\n0.346274 0.648814 0.550324 O\n0.391522 0.091283 0.692994 O\n0.351186 0.653726 0.050325 O\n0.648815 0.346273 0.949675 O\n0.608479 0.908715 0.307006 O\n0.653727 0.351185 0.449675 O\n0.783722 0.012437 0.839126 O\n0.908717 0.608477 0.192994 O\n0.987563 0.216278 0.339126 O\n",
"nsites": 16,
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"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 2.7881588679458016,
"density_atomic": 0.06716656917370038,
"volume": 238.2137452729226,
"volume_molar": 8.965979406252027,
"formula_full": "Cr4 O12",
"formula_reduced": "CrO3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.5764369750000005,
"spacegroup": 15
},
{
"id": "jvasp-9096",
"created_at": "2022-09-04T14:38:09.671617Z",
"updated_at": "2022-09-04T14:38:09.671635Z",
"structure_string": "K8 Sb8\n1.0\n0.000000 7.172029 0.004235\n6.985208 0.000000 0.000000\n0.000000 -5.657418 -12.135283\nK Sb\n8 8\ndirect\n0.222209 0.598943 0.330831 K\n0.777790 0.098943 0.169168 K\n0.777790 0.401057 0.669168 K\n0.222209 0.901057 0.830831 K\n0.239861 0.332430 0.033970 K\n0.760138 0.832430 0.466030 K\n0.760138 0.667570 0.966030 K\n0.239861 0.167570 0.533969 K\n0.318226 0.099161 0.288032 Sb\n0.681774 0.599161 0.211968 Sb\n0.681774 0.900840 0.711968 Sb\n0.318226 0.400839 0.788032 Sb\n0.314305 0.831999 0.119526 Sb\n0.685694 0.331999 0.380474 Sb\n0.685694 0.168001 0.880473 Sb\n0.314305 0.668001 0.619526 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"K",
"Sb"
],
"chemical_system": "K-Sb",
"density": 3.515854072456776,
"density_atomic": 0.02632499301965875,
"volume": 607.7874356149556,
"volume_molar": 22.876134308954374,
"formula_full": "K8 Sb8",
"formula_reduced": "KSb",
"formula_anonymous": "AB",
"energy_above_hull": 0.2508570333333335,
"spacegroup": 14
},
{
"id": "jvasp-37172",
"created_at": "2022-09-04T14:38:09.673958Z",
"updated_at": "2022-09-04T14:38:09.673980Z",
"structure_string": "Na1 Dy1 S2\n1.0\n-1.983909 -3.436232 0.000000\n-3.967819 -0.000000 0.000000\n-1.983909 -1.145411 -6.602991\nNa Dy S\n1 1 2\ndirect\n0.500000 0.500001 0.500000 Na\n0.000000 0.000000 0.000000 Dy\n0.743231 0.743232 0.770305 S\n0.256768 0.256769 0.229695 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Dy",
"S"
],
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"density": 4.604187897864426,
"density_atomic": 0.04443088413387378,
"volume": 90.02746800958727,
"volume_molar": 13.55395211550329,
"formula_full": "Na1 Dy1 S2",
"formula_reduced": "NaDyS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.619831375,
"spacegroup": 166
},
{
"id": "jvasp-10074",
"created_at": "2022-09-04T14:38:09.682945Z",
"updated_at": "2022-09-04T14:38:09.682961Z",
"structure_string": "Yb4 O4 F4\n1.0\n0.000000 5.499175 0.033654\n4.852949 0.000000 0.000000\n0.000000 -0.743113 -5.530167\nYb O F\n4 4 4\ndirect\n0.727274 0.500083 0.757287 Yb\n0.772726 0.000083 0.242715 Yb\n0.272726 0.499917 0.242714 Yb\n0.227274 0.999917 0.757287 Yb\n0.000492 0.656622 0.500340 O\n0.499508 0.156622 0.499661 O\n0.999508 0.343378 0.499662 O\n0.500491 0.843378 0.500340 O\n0.500067 0.253372 0.999820 F\n0.999932 0.753372 0.000182 F\n0.499932 0.746628 0.000182 F\n0.000068 0.246628 0.999819 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"O",
"F"
],
"chemical_system": "F-O-Yb",
"density": 9.370594010663005,
"density_atomic": 0.08137612773522152,
"volume": 147.46339416696176,
"volume_molar": 7.400377638506723,
"formula_full": "Yb4 O4 F4",
"formula_reduced": "YbOF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-46315",
"created_at": "2022-09-04T14:38:09.685254Z",
"updated_at": "2022-09-04T14:38:09.685273Z",
"structure_string": "Li8 Fe2 O8\n1.0\n-5.206470 -0.127989 -0.199660\n1.891316 5.136684 -0.117818\n-0.422023 -1.868760 -6.441440\nLi Fe O\n8 2 8\ndirect\n0.252607 0.799427 0.677908 Li\n0.760892 0.859958 0.517142 Li\n0.749244 0.921361 0.973164 Li\n0.827833 0.582132 0.165064 Li\n0.172166 0.417867 0.834936 Li\n0.250754 0.078638 0.026837 Li\n0.239106 0.140041 0.482858 Li\n0.747391 0.200573 0.322092 Li\n0.712960 0.451245 0.732791 Fe\n0.287038 0.548754 0.267209 Fe\n0.600351 0.816626 0.238650 O\n0.084776 0.745694 0.410357 O\n0.009696 0.296448 0.098290 O\n0.455031 0.315159 0.273828 O\n0.544968 0.684840 0.726172 O\n0.990302 0.703552 0.901710 O\n0.915223 0.254305 0.589644 O\n0.399647 0.183374 0.761350 O\n",
"nsites": 18,
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"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.848033045777127,
"density_atomic": 0.104576152469169,
"volume": 172.12337205948302,
"volume_molar": 5.758617636822544,
"formula_full": "Li8 Fe2 O8",
"formula_reduced": "Li4FeO4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 1.8738643888888884,
"spacegroup": 2
},
{
"id": "jvasp-14780",
"created_at": "2022-09-04T14:38:09.691089Z",
"updated_at": "2022-09-04T14:38:09.691121Z",
"structure_string": "Y2 Mn4\n1.0\n4.414671 -0.000000 2.548811\n1.471557 4.162192 2.548811\n0.000000 -0.000000 5.097623\nY Mn\n2 4\ndirect\n0.875000 0.875000 0.874999 Y\n0.125000 0.125000 0.125000 Y\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.499999 Mn\n0.500000 0.500000 -0.000000 Mn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Y",
"Mn"
],
"chemical_system": "Mn-Y",
"density": 7.0480317280590485,
"density_atomic": 0.06405648193490632,
"volume": 93.66733574436934,
"volume_molar": 9.401298007779525,
"formula_full": "Y2 Mn4",
"formula_reduced": "YMn2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.4036466442528743,
"spacegroup": 227
},
{
"id": "jvasp-10080",
"created_at": "2022-09-04T14:38:09.694829Z",
"updated_at": "2022-09-04T14:38:09.694845Z",
"structure_string": "Ca1 Zr1 Si2 O7\n1.0\n4.692422 0.006965 -0.589257\n-0.861946 5.340992 -1.279337\n0.004756 -0.000672 5.559301\nCa Zr Si O\n1 1 2 7\ndirect\n0.500000 0.292905 0.707095 Ca\n0.499999 0.684897 0.315103 Zr\n0.919068 0.221180 0.206381 Si\n0.080932 0.793619 0.778820 Si\n0.712747 0.412894 0.117753 O\n0.287252 0.882247 0.587106 O\n0.736231 0.036694 0.345316 O\n0.263769 0.654684 0.963306 O\n0.000001 0.060398 0.939602 O\n0.779194 0.623597 0.623710 O\n0.220805 0.376289 0.376404 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zr",
"density": 3.567998021262615,
"density_atomic": 0.07892536703375251,
"volume": 139.37217416164614,
"volume_molar": 7.63017137116971,
"formula_full": "Ca1 Zr1 Si2 O7",
"formula_reduced": "CaZrSi2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.673216056363636,
"spacegroup": 5
},
{
"id": "jvasp-109748",
"created_at": "2022-09-04T14:38:09.701092Z",
"updated_at": "2022-09-04T14:38:09.701120Z",
"structure_string": "Ga2 Ag2 Se3 S1\n1.0\n6.250855 -0.050212 2.939868\n3.357866 5.272613 2.939868\n0.029251 0.015898 5.896301\nGa Ag Se S\n2 2 3 1\ndirect\n0.753200 0.498214 0.625938 Ga\n0.501786 0.246801 0.374062 Ga\n0.233085 0.989248 0.194370 Ag\n0.010752 0.766915 0.805630 Ag\n0.860366 0.139635 -0.000000 Se\n0.596326 0.879677 0.741135 Se\n0.120324 0.403675 0.258865 Se\n0.434167 0.565834 0.500000 S\n",
"nsites": 8,
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"elements": [
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"Se",
"S"
],
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"density": 5.3220836318955485,
"density_atomic": 0.041081787825809825,
"volume": 194.73349197753177,
"volume_molar": 14.658906242187838,
"formula_full": "Ga2 Ag2 Se3 S1",
"formula_reduced": "Ga2Ag2Se3S",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.61810740875,
"spacegroup": 5
},
{
"id": "jvasp-42908",
"created_at": "2022-09-04T14:38:09.701272Z",
"updated_at": "2022-09-04T14:38:09.701297Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.989563 0.000000 -0.000000\n-2.494781 1.440362 7.850820\n2.494781 -4.321088 -0.000000\nLi Mn P O\n2 2 2 8\ndirect\n0.141710 0.425130 0.141710 Li\n0.433798 0.301397 0.433799 Li\n0.012989 0.038966 0.012989 Mn\n0.562516 0.687547 0.562517 Mn\n0.864430 0.593290 0.864431 P\n0.711072 0.133220 0.711073 P\n0.149437 0.531427 0.557581 O\n0.017923 0.195084 0.751094 O\n0.426066 0.195084 0.017924 O\n0.645623 0.936870 0.645625 O\n0.824407 0.531427 0.149437 O\n0.557580 0.531427 0.824408 O\n0.751093 0.195084 0.426066 O\n0.929879 0.789639 0.929881 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.07747193765531,
"density_atomic": 0.08270988063129714,
"volume": 169.2663547951301,
"volume_molar": 7.281041532202675,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.553359534482759,
"spacegroup": 148
},
{
"id": "jvasp-24944",
"created_at": "2022-09-04T14:38:09.704610Z",
"updated_at": "2022-09-04T14:38:09.704630Z",
"structure_string": "Sm6 Cu2 Sn2 S14\n1.0\n4.971103 -8.610202 0.000000\n4.971102 8.610202 0.000000\n0.000000 0.000000 6.199829\nSm Cu Sn S\n6 2 2 14\ndirect\n0.359331 0.147194 0.768902 Sm\n0.852806 0.212137 0.768902 Sm\n0.640669 0.852806 0.268901 Sm\n0.212137 0.359331 0.268901 Sm\n0.787863 0.640669 0.768902 Sm\n0.147194 0.787863 0.268901 Sm\n0.000000 0.000000 0.177554 Cu\n0.000000 0.000000 0.677554 Cu\n0.333333 0.666667 0.836978 Sn\n0.666667 0.333333 0.336978 Sn\n0.850362 0.739874 0.205291 S\n0.666667 0.333333 0.951263 S\n0.739874 0.889512 0.705291 S\n0.333333 0.666667 0.451263 S\n0.917251 0.481160 0.512642 S\n0.082749 0.518840 0.012642 S\n0.260125 0.110488 0.205291 S\n0.889512 0.149637 0.205291 S\n0.110488 0.850362 0.705291 S\n0.518840 0.436091 0.512642 S\n0.149637 0.260125 0.705291 S\n0.436091 0.917251 0.012642 S\n0.481160 0.563909 0.012642 S\n0.563909 0.082749 0.512642 S\n",
"nsites": 24,
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"elements": [
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"Sn",
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],
"chemical_system": "Cu-S-Sm-Sn",
"density": 5.36765770533507,
"density_atomic": 0.04522051212595676,
"volume": 530.7326005762748,
"volume_molar": 13.317276777463267,
"formula_full": "Sm6 Cu2 Sn2 S14",
"formula_reduced": "Sm3CuSnS7",
"formula_anonymous": "ABC3D7",
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"spacegroup": 173
},
{
"id": "jvasp-10079",
"created_at": "2022-09-04T14:38:09.711441Z",
"updated_at": "2022-09-04T14:38:09.711474Z",
"structure_string": "Er2 Si2 O7\n1.0\n4.695736 0.236427 -0.764183\n-1.222709 5.295669 -1.466288\n0.195533 0.050426 5.625687\nEr Si O\n2 2 7\ndirect\n-0.000000 0.306612 0.693389 Er\n-0.000000 0.693389 0.306612 Er\n0.412705 0.220234 0.220234 Si\n0.587295 0.779768 0.779768 Si\n0.778824 0.914208 0.611482 O\n0.221175 0.388520 0.085793 O\n0.221175 0.085794 0.388520 O\n0.778824 0.611482 0.914208 O\n0.500000 0.000000 0.000000 O\n0.283197 0.616299 0.616299 O\n0.716803 0.383702 0.383702 O\n",
"nsites": 11,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Er-O-Si",
"density": 5.852054002706782,
"density_atomic": 0.07711807129788002,
"volume": 142.63842203095126,
"volume_molar": 7.808987775042487,
"formula_full": "Er2 Si2 O7",
"formula_reduced": "Er2Si2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.532109245454545,
"spacegroup": 12
}
]
}