HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=structure_string&page=316",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=structure_string&page=314",
"results": [
{
"id": "jvasp-53660",
"created_at": "2022-09-04T14:37:30.174447Z",
"updated_at": "2022-09-04T14:37:30.174464Z",
"structure_string": "Ba2 C2 O6\n1.0\n4.290747 -0.085046 1.531346\n1.069877 4.156092 1.531346\n-0.173258 -0.131578 8.777105\nBa C O\n2 2 6\ndirect\n0.500001 0.499999 0.250001 Ba\n0.500001 0.499999 0.750001 Ba\n0.044032 0.044032 0.517374 C\n0.955969 0.955966 0.982628 C\n0.085342 0.662812 0.050159 O\n0.662813 0.085341 0.050159 O\n0.111981 0.111980 0.848467 O\n0.337188 0.914658 0.449842 O\n0.914660 0.337186 0.449842 O\n0.888021 0.888018 0.651535 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"C",
"O"
],
"chemical_system": "Ba-C-O",
"density": 4.119410022030744,
"density_atomic": 0.06285644682340326,
"volume": 159.09267076605917,
"volume_molar": 9.580784572375455,
"formula_full": "Ba2 C2 O6",
"formula_reduced": "BaCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.301949294,
"spacegroup": 12
},
{
"id": "jvasp-53399",
"created_at": "2022-09-04T14:38:11.564973Z",
"updated_at": "2022-09-04T14:38:11.565000Z",
"structure_string": "Ba2 C2 O6\n1.0\n5.469723 -0.282214 7.376912\n2.734862 4.073757 5.515752\n-0.000000 -0.282214 7.376912\nBa C O\n2 2 6\ndirect\n0.249999 0.500001 0.500000 Ba\n0.749999 0.500001 0.500000 Ba\n0.000000 0.000000 0.000000 C\n0.499999 0.000000 0.000000 C\n-0.000001 0.762574 0.237426 O\n0.237426 0.000001 0.762573 O\n0.762573 0.237427 0.000000 O\n0.262573 0.000000 0.237426 O\n0.499999 0.237428 0.762573 O\n0.737425 0.762575 -0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"C",
"O"
],
"chemical_system": "Ba-C-O",
"density": 3.7906856342686277,
"density_atomic": 0.05784057151882765,
"volume": 172.88902473491132,
"volume_molar": 10.411620428127575,
"formula_full": "Ba2 C2 O6",
"formula_reduced": "BaCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.310023294,
"spacegroup": 167
},
{
"id": "jvasp-34644",
"created_at": "2022-09-04T14:37:13.258552Z",
"updated_at": "2022-09-04T14:37:13.258581Z",
"structure_string": "Ba2 C2 S2 N2 Cl2\n1.0\n0.000000 5.911953 0.028487\n4.629109 0.000000 0.000000\n0.000000 -1.392384 -8.525015\nBa C S N Cl\n2 2 2 2 2\ndirect\n0.208939 0.250000 0.300030 Ba\n0.791061 0.750000 0.699970 Ba\n0.604773 0.750000 0.151138 C\n0.395228 0.250000 0.848862 C\n0.140178 0.250000 0.896853 S\n0.859823 0.750000 0.103147 S\n0.419412 0.750000 0.186103 N\n0.580588 0.250000 0.813897 N\n0.253733 0.750000 0.553592 Cl\n0.746267 0.250000 0.446408 Cl\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ba-C-Cl-N-S",
"density": 3.288900204412417,
"density_atomic": 0.04289615802185405,
"volume": 233.12111063432206,
"volume_molar": 14.038881423674203,
"formula_full": "Ba2 C2 S2 N2 Cl2",
"formula_reduced": "BaCSNCl",
"formula_anonymous": "ABCDE",
"energy_above_hull": 2.5108446575,
"spacegroup": 11
},
{
"id": "jvasp-7649",
"created_at": "2022-09-04T14:36:38.604876Z",
"updated_at": "2022-09-04T14:36:38.604891Z",
"structure_string": "Ba2 C4\n1.0\n4.308109 -0.010503 1.163579\n1.671789 3.970520 1.163579\n0.012748 0.008441 8.164594\nBa C\n2 4\ndirect\n0.816069 0.183931 0.250000 Ba\n0.183932 0.816069 0.750000 Ba\n0.121936 0.422388 0.447222 C\n0.577612 0.878065 0.052778 C\n0.422389 0.121936 0.947221 C\n0.878065 0.577612 0.552778 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 3.8352482165111286,
"density_atomic": 0.04294384936699204,
"volume": 139.71733061758977,
"volume_molar": 14.023290526509724,
"formula_full": "Ba2 C4",
"formula_reduced": "BaC2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.4684486566666664,
"spacegroup": 15
},
{
"id": "jvasp-10713",
"created_at": "2022-09-04T14:37:19.897757Z",
"updated_at": "2022-09-04T14:37:19.897783Z",
"structure_string": "Ba2 C4 S4 N4\n1.0\n6.179946 0.027562 0.240697\n2.335749 5.721606 0.240697\n0.067762 0.045748 8.377307\nBa C S N\n2 4 4 4\ndirect\n0.900875 0.099125 0.750001 Ba\n0.099125 0.900875 0.250000 Ba\n0.753830 0.492835 0.100701 C\n0.492835 0.753830 0.600701 C\n0.246170 0.507166 0.899300 C\n0.507166 0.246170 0.399300 C\n0.345381 0.239439 0.838998 S\n0.760562 0.654619 0.661004 S\n0.654619 0.760562 0.161003 S\n0.239438 0.345382 0.338997 S\n0.827874 0.297250 0.057032 N\n0.297250 0.827874 0.557032 N\n0.702750 0.172127 0.442969 N\n0.172127 0.702751 0.942969 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"C",
"S",
"N"
],
"chemical_system": "Ba-C-N-S",
"density": 2.848564204485193,
"density_atomic": 0.047370834979533184,
"volume": 295.5404946112682,
"volume_molar": 12.712760420207704,
"formula_full": "Ba2 C4 S4 N4",
"formula_reduced": "BaC2(SN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.143543209999999,
"spacegroup": 15
},
{
"id": "jvasp-13092",
"created_at": "2022-09-04T14:36:59.106504Z",
"updated_at": "2022-09-04T14:36:59.106523Z",
"structure_string": "Ba2 C8 O8\n1.0\n5.783638 0.000000 -2.638046\n-1.203271 5.657085 -2.638046\n0.029681 0.036658 7.724104\nBa C O\n2 8 8\ndirect\n0.250000 0.250000 0.500000 Ba\n0.750000 0.750001 0.499999 Ba\n0.359866 0.859866 0.882997 C\n0.859866 0.523132 0.882997 C\n0.140135 0.476869 0.117002 C\n0.976869 0.640135 0.117001 C\n0.476869 0.976869 0.117002 C\n0.523132 0.023132 0.882997 C\n0.023132 0.359866 0.882998 C\n0.640135 0.140135 0.117002 C\n0.950430 0.810499 0.260927 O\n0.549571 0.049571 0.739072 O\n0.450430 0.950430 0.260927 O\n0.810499 0.310499 0.260927 O\n0.310499 0.450430 0.260927 O\n0.689502 0.549571 0.739072 O\n0.189502 0.689502 0.739072 O\n0.049571 0.189502 0.739072 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"C",
"O"
],
"chemical_system": "Ba-C-O",
"density": 3.2625620012347496,
"density_atomic": 0.07091082015855912,
"volume": 253.8399634886659,
"volume_molar": 8.492555503566704,
"formula_full": "Ba2 C8 O8",
"formula_reduced": "Ba(CO)4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 4.268848885555555,
"spacegroup": 140
},
{
"id": "jvasp-26369",
"created_at": "2022-09-04T14:37:48.709621Z",
"updated_at": "2022-09-04T14:37:48.709648Z",
"structure_string": "Ba2 Ca1 B2 O6\n1.0\n4.997825 0.000036 2.266421\n1.972899 4.708183 2.293202\n0.029529 0.023786 6.578477\nBa Ca B O\n2 1 2 6\ndirect\n0.211976 0.260651 0.315394 Ba\n0.788022 0.739350 0.684605 Ba\n0.000000 -0.000000 -0.000000 Ca\n0.562884 0.628970 0.245260 B\n0.437114 0.371031 0.754739 B\n0.722738 0.378661 0.175862 O\n0.736534 0.238518 0.726642 O\n0.701699 0.761496 0.273334 O\n0.277261 0.621340 0.824137 O\n0.298300 0.238505 0.726666 O\n0.263465 0.761483 0.273357 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"B",
"O"
],
"chemical_system": "B-Ba-Ca-O",
"density": 4.652422072032037,
"density_atomic": 0.07128314131923795,
"volume": 154.31418700723435,
"volume_molar": 8.448197776568438,
"formula_full": "Ba2 Ca1 B2 O6",
"formula_reduced": "Ba2Ca(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.193962593333333,
"spacegroup": 12
},
{
"id": "jvasp-88374",
"created_at": "2022-09-04T14:36:02.577122Z",
"updated_at": "2022-09-04T14:36:02.577142Z",
"structure_string": "Ba2 Ca1 B6 O12\n1.0\n6.204879 -0.043225 3.558298\n2.041001 5.859753 3.558298\n-0.061279 -0.043225 7.152499\nBa Ca B O\n2 1 6 12\ndirect\n0.210605 0.210604 0.210605 Ba\n0.789395 0.789393 0.789396 Ba\n0.000000 0.000000 0.000000 Ca\n0.631357 0.756551 0.366381 B\n0.366380 0.631355 0.756554 B\n0.368644 0.243446 0.633620 B\n0.633620 0.368643 0.243448 B\n0.243447 0.633619 0.368644 B\n0.756553 0.366379 0.631357 B\n0.202979 0.457225 0.578474 O\n0.578474 0.202978 0.457226 O\n0.457226 0.578472 0.202979 O\n0.542775 0.421525 0.797022 O\n0.421527 0.797020 0.542775 O\n0.797022 0.542773 0.421528 O\n0.336786 0.086447 0.837578 O\n0.837578 0.336785 0.086449 O\n0.663215 0.913551 0.162423 O\n0.162423 0.663213 0.913553 O\n0.913552 0.162421 0.663215 O\n0.086448 0.837577 0.336786 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"B",
"O"
],
"chemical_system": "B-Ba-Ca-O",
"density": 3.614198227805288,
"density_atomic": 0.079964446570529,
"volume": 262.61671155915406,
"volume_molar": 7.531022871131166,
"formula_full": "Ba2 Ca1 B6 O12",
"formula_reduced": "Ba2Ca(BO2)6",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 3.1735785647619044,
"spacegroup": 148
},
{
"id": "jvasp-101664",
"created_at": "2022-09-04T14:36:40.969024Z",
"updated_at": "2022-09-04T14:36:40.969047Z",
"structure_string": "Ba2 Ca1 Bi1 O6\n1.0\n5.345110 -0.000000 3.086001\n1.781703 5.039418 3.086001\n-0.000000 -0.000000 6.172001\nBa Ca Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Bi\n0.757865 0.242135 0.242134 O\n0.242134 0.757866 0.757865 O\n0.242134 0.757866 0.242135 O\n0.757865 0.242135 0.757865 O\n0.242134 0.242135 0.757865 O\n0.757865 0.757866 0.242134 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-O",
"density": 6.1897590413836525,
"density_atomic": 0.06015018704039167,
"volume": 166.2505221020321,
"volume_molar": 10.011840455219286,
"formula_full": "Ba2 Ca1 Bi1 O6",
"formula_reduced": "Ba2CaBiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.5020897659999997,
"spacegroup": 225
},
{
"id": "jvasp-11617",
"created_at": "2022-09-04T14:37:27.445480Z",
"updated_at": "2022-09-04T14:37:27.445501Z",
"structure_string": "Ba2 Ca1 Cu2 Hg1 O6\n1.0\n3.894056 0.000000 0.000000\n-0.000000 3.894056 -0.000000\n0.000000 -0.000000 12.926727\nBa Ca Cu Hg O\n2 1 2 1 6\ndirect\n0.500001 0.500001 0.229060 Ba\n0.500001 0.500001 0.770941 Ba\n0.500001 0.500001 0.500000 Ca\n0.000000 0.000000 0.385604 Cu\n0.000000 0.000000 0.614397 Cu\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.844625 O\n0.000000 0.000000 0.155375 O\n0.500001 0.000000 0.620824 O\n0.000000 0.500001 0.620824 O\n0.500001 0.000000 0.379176 O\n0.000000 0.500001 0.379176 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ba-Ca-Cu-Hg-O",
"density": 6.255383492446025,
"density_atomic": 0.06121928929328501,
"volume": 196.01664995670328,
"volume_molar": 9.83699881119096,
"formula_full": "Ba2 Ca1 Cu2 Hg1 O6",
"formula_reduced": "Ba2CaCu2HgO6",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 0.9647982383333332,
"spacegroup": 123
},
{
"id": "jvasp-86950",
"created_at": "2022-09-04T14:35:41.605720Z",
"updated_at": "2022-09-04T14:35:41.605754Z",
"structure_string": "Ba2 Ca1 Cu2 Hg1 O6\n1.0\n3.894191 0.000000 0.000000\n-0.000000 3.894191 0.000000\n0.000000 0.000000 12.926970\nBa Ca Cu Hg O\n2 1 2 1 6\ndirect\n0.500000 0.500000 0.229064 Ba\n0.500000 0.500000 0.770936 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.385581 Cu\n0.000000 0.000000 0.614419 Cu\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.844619 O\n0.000000 0.000000 0.155381 O\n0.500000 0.000000 0.620824 O\n0.000000 0.500000 0.620824 O\n0.500000 0.000000 0.379176 O\n0.000000 0.500000 0.379176 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ba-Ca-Cu-Hg-O",
"density": 6.254832208971571,
"density_atomic": 0.06121389407130606,
"volume": 196.03392631779957,
"volume_molar": 9.837865816843813,
"formula_full": "Ba2 Ca1 Cu2 Hg1 O6",
"formula_reduced": "Ba2CaCu2HgO6",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 0.9647990716666666,
"spacegroup": 123
},
{
"id": "jvasp-122494",
"created_at": "2022-09-04T14:38:54.263029Z",
"updated_at": "2022-09-04T14:38:54.263055Z",
"structure_string": "Ba2 Ca1 Cu2 Mo1 O8\n1.0\n3.910138 -0.000000 0.000000\n0.000000 3.910138 0.000000\n-0.000000 -0.000000 12.176698\nBa Ca Cu Mo O\n2 1 2 1 8\ndirect\n0.500000 0.500000 0.790368 Ba\n0.500000 0.500000 0.209632 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.379030 Cu\n0.000000 0.000000 0.620970 Cu\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.626913 O\n-0.000000 0.500000 0.626913 O\n0.500000 0.000000 0.373087 O\n-0.000000 0.500000 0.373087 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n0.000000 0.000000 0.154421 O\n0.000000 0.000000 0.845579 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Cu",
"Mo",
"O"
],
"chemical_system": "Ba-Ca-Cu-Mo-O",
"density": 5.938169208562227,
"density_atomic": 0.07519939218297642,
"volume": 186.1717175311067,
"volume_molar": 8.008230632166317,
"formula_full": "Ba2 Ca1 Cu2 Mo1 O8",
"formula_reduced": "Ba2CaCu2MoO8",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 1.9125390828571427,
"spacegroup": 123
}
]
}