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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-structure_string&page=4330",
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"results": [
{
"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": [
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"Ca",
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"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-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-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-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-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-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-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-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-47709",
"created_at": "2022-09-04T14:37:29.066799Z",
"updated_at": "2022-09-04T14:37:29.066820Z",
"structure_string": "Ba2 C2 O6\n1.0\n0.000000 4.559451 0.173703\n5.357659 0.000000 0.000000\n0.000000 -2.323045 -6.531408\nBa C O\n2 2 6\ndirect\n0.343714 0.231197 0.231417 Ba\n0.656286 0.731197 0.768583 Ba\n0.753800 0.731201 0.245674 C\n0.246200 0.231200 0.754327 C\n0.827408 0.940992 0.181586 O\n0.827407 0.521436 0.181546 O\n0.588175 0.731177 0.363416 O\n0.411825 0.231176 0.636584 O\n0.172591 0.440992 0.818415 O\n0.172592 0.021436 0.818455 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "Ba-C-O",
"density": 4.1640483908961095,
"density_atomic": 0.0635375660234498,
"volume": 157.3872061184922,
"volume_molar": 9.478079090686935,
"formula_full": "Ba2 C2 O6",
"formula_reduced": "BaCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.298215294,
"spacegroup": 11
},
{
"id": "jvasp-117542",
"created_at": "2022-09-04T14:38:48.816896Z",
"updated_at": "2022-09-04T14:38:48.816913Z",
"structure_string": "Ba2 C2\n1.0\n8.236819 0.986236 -0.128833\n7.087871 -3.460185 -0.059178\n0.932407 2.366882 -3.774484\nBa C\n2 2\ndirect\n0.034272 0.034074 0.592098 Ba\n0.089753 0.527099 0.953543 Ba\n0.474737 0.322501 0.215392 C\n0.649296 0.238656 0.330250 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 3.7435797668556527,
"density_atomic": 0.0301924621982039,
"volume": 132.48339846353946,
"volume_molar": 19.94584184776506,
"formula_full": "Ba2 C2",
"formula_reduced": "BaC",
"formula_anonymous": "AB",
"energy_above_hull": 1.898487985,
"spacegroup": 2
},
{
"id": "jvasp-105720",
"created_at": "2022-09-04T14:36:02.186765Z",
"updated_at": "2022-09-04T14:36:02.186793Z",
"structure_string": "Ba2 Br6\n1.0\n6.860426 0.000000 0.000000\n-3.430213 5.941303 -0.000000\n-0.000000 -0.000000 6.059049\nBa Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.171670 0.343338 0.250000 Br\n0.656663 0.828330 0.250000 Br\n0.171670 0.828330 0.250000 Br\n0.828331 0.656662 0.750000 Br\n0.343338 0.171669 0.750000 Br\n0.828331 0.171669 0.750000 Br\n",
"nsites": 8,
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"elements": [
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"Br"
],
"chemical_system": "Ba-Br",
"density": 5.0702353361121455,
"density_atomic": 0.03239311677672075,
"volume": 246.96604698900677,
"volume_molar": 18.590803723857164,
"formula_full": "Ba2 Br6",
"formula_reduced": "BaBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.1607510262499999,
"spacegroup": 194
},
{
"id": "jvasp-12924",
"created_at": "2022-09-04T14:36:50.023347Z",
"updated_at": "2022-09-04T14:36:50.023363Z",
"structure_string": "Ba2 Br4 O12\n1.0\n6.984105 -0.045559 -1.977576\n-3.658589 5.949329 -1.977576\n0.028733 0.051010 7.882149\nBa Br O\n2 4 12\ndirect\n0.999064 0.999065 -0.000001 Ba\n0.749064 0.249065 0.499999 Ba\n0.616433 0.228191 0.955457 Br\n0.272733 0.660976 0.044542 Br\n0.978190 0.866434 0.455456 Br\n0.410976 0.522733 0.544542 Br\n0.214020 0.452318 0.112780 O\n0.339537 0.101239 0.887219 O\n0.326828 0.877393 0.239493 O\n0.637897 0.087334 0.760506 O\n0.627392 0.576828 0.739493 O\n0.884988 0.959962 0.614069 O\n0.345892 0.270920 0.385930 O\n0.851239 0.589537 0.387219 O\n0.020919 0.595893 0.885930 O\n0.709962 0.134989 0.114069 O\n0.837334 0.887898 0.260505 O\n0.202317 0.464020 0.612780 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Br",
"O"
],
"chemical_system": "Ba-Br-O",
"density": 3.9852933305325378,
"density_atomic": 0.054943455733083214,
"volume": 327.6095352910542,
"volume_molar": 10.9606151991162,
"formula_full": "Ba2 Br4 O12",
"formula_reduced": "Ba(BrO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.8018174641666664,
"spacegroup": 43
}
]
}