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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_reduced&page=192",
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"results": [
{
"id": "jvasp-56266",
"created_at": "2022-09-04T14:37:35.990047Z",
"updated_at": "2022-09-04T14:37:35.990056Z",
"structure_string": "Ba4 P14 Cl2\n1.0\n0.000000 6.388988 0.003754\n6.843810 0.000000 0.000000\n0.000000 -1.084783 -11.765948\nBa P Cl\n4 14 2\ndirect\n0.230796 0.250000 0.046427 Ba\n0.432614 0.250000 0.652508 Ba\n0.769205 0.750000 0.953573 Ba\n0.567387 0.750000 0.347493 Ba\n0.988936 0.750000 0.549350 P\n0.116688 0.502500 0.806779 P\n0.327426 0.750000 0.592361 P\n0.852881 0.574416 0.686778 P\n0.883313 0.497500 0.193222 P\n0.675837 0.250000 0.220997 P\n0.883313 0.002500 0.193222 P\n0.147120 0.074416 0.313222 P\n0.147120 0.425584 0.313222 P\n0.672575 0.250000 0.407639 P\n0.324164 0.750000 0.779004 P\n0.116688 0.997500 0.806779 P\n0.011064 0.250000 0.450650 P\n0.852881 0.925584 0.686778 P\n0.363509 0.750000 0.088768 Cl\n0.636491 0.250000 0.911233 Cl\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.401677288989236,
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"volume": 514.4384413196983,
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"formula_full": "Ba4 P14 Cl2",
"formula_reduced": "Ba2P7Cl",
"formula_anonymous": "AB2C7",
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"spacegroup": 11
},
{
"id": "jvasp-113741",
"created_at": "2022-09-04T14:38:49.680007Z",
"updated_at": "2022-09-04T14:38:49.680021Z",
"structure_string": "Ba2 P1 Au1\n1.0\n2.350748 1.357205 7.683865\n-2.350748 1.357205 7.683865\n-0.000000 -2.714410 7.683865\nBa P Au\n2 1 1\ndirect\n0.740189 0.740189 0.740192 Ba\n0.259809 0.259809 0.259810 Ba\n0.000000 0.000000 0.000000 P\n0.499999 0.499999 0.500001 Au\n",
"nsites": 4,
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"elements": [
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"Au"
],
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"density": 5.673932704008259,
"density_atomic": 0.02719427523197694,
"volume": 147.08978142931048,
"volume_molar": 22.144884203123542,
"formula_full": "Ba2 P1 Au1",
"formula_reduced": "Ba2PAu",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.4721062525,
"spacegroup": 166
},
{
"id": "jvasp-12369",
"created_at": "2022-09-04T14:38:35.978164Z",
"updated_at": "2022-09-04T14:38:35.978185Z",
"structure_string": "Ba8 Pb4\n1.0\n5.743665 0.000000 0.000000\n0.000000 8.621486 0.000000\n0.000000 0.000000 10.724273\nBa Pb\n8 4\ndirect\n0.250000 0.518667 0.183979 Ba\n0.749999 0.481333 0.816020 Ba\n0.250000 0.018667 0.316020 Ba\n0.749999 0.981334 0.683979 Ba\n0.749999 0.839006 0.080315 Ba\n0.250000 0.160995 0.919685 Ba\n0.749999 0.339005 0.419685 Ba\n0.250000 0.660995 0.580314 Ba\n0.250000 0.745275 0.899581 Pb\n0.749999 0.254725 0.100419 Pb\n0.250000 0.245275 0.600419 Pb\n0.749999 0.754725 0.399581 Pb\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"Pb"
],
"chemical_system": "Ba-Pb",
"density": 6.026781789737446,
"density_atomic": 0.022596550996865913,
"volume": 531.0544959566781,
"volume_molar": 26.650707715683055,
"formula_full": "Ba8 Pb4",
"formula_reduced": "Ba2Pb",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-69111",
"created_at": "2022-09-04T14:36:12.474186Z",
"updated_at": "2022-09-04T14:36:12.474206Z",
"structure_string": "Ba2 Pb1 Br1\n1.0\n-0.000000 4.240894 4.240894\n4.240894 -0.000000 4.240894\n4.240894 4.240894 -0.000000\nBa Pb Br\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"Br"
],
"chemical_system": "Ba-Br-Pb",
"density": 6.1149951252371,
"density_atomic": 0.02622151275361825,
"volume": 152.54650018039285,
"volume_molar": 22.966412413292282,
"formula_full": "Ba2 Pb1 Br1",
"formula_reduced": "Ba2PbBr",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-69242",
"created_at": "2022-09-04T14:35:44.235763Z",
"updated_at": "2022-09-04T14:35:44.235780Z",
"structure_string": "Ba2 Pb1 Cl1\n1.0\n-0.000000 4.189987 4.189987\n4.189987 0.000000 4.189987\n4.189987 4.189987 -0.000000\nBa Pb Cl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750001 Ba\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"Cl"
],
"chemical_system": "Ba-Cl-Pb",
"density": 5.83887839540485,
"density_atomic": 0.027188920768365692,
"volume": 147.11874862844869,
"volume_molar": 22.149245316889374,
"formula_full": "Ba2 Pb1 Cl1",
"formula_reduced": "Ba2PbCl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-65556",
"created_at": "2022-09-04T14:36:15.931193Z",
"updated_at": "2022-09-04T14:36:15.931214Z",
"structure_string": "Ba2 Pb1 Se1\n1.0\n0.000000 4.170866 4.170866\n4.170866 -0.000000 4.170866\n4.170866 4.170866 0.000000\nBa Pb Se\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Pb\n0.500001 0.500001 0.500001 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"Se"
],
"chemical_system": "Ba-Pb-Se",
"density": 6.417401874986875,
"density_atomic": 0.027564573935753595,
"volume": 145.11379748959806,
"volume_molar": 21.847392867512355,
"formula_full": "Ba2 Pb1 Se1",
"formula_reduced": "Ba2PbSe",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0497615316666666,
"spacegroup": 225
},
{
"id": "jvasp-2032",
"created_at": "2022-09-04T14:35:49.824457Z",
"updated_at": "2022-09-04T14:35:49.824479Z",
"structure_string": "Ba2 P1 Cl1\n1.0\n4.431903 -0.014507 6.646272\n2.001974 3.953996 6.646272\n-0.023692 -0.014507 7.988375\nBa P Cl\n2 1 1\ndirect\n0.757786 0.757787 0.757788 Ba\n0.242213 0.242213 0.242213 Ba\n0.500000 0.500000 0.500001 P\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"P",
"Cl"
],
"chemical_system": "Ba-Cl-P",
"density": 4.014664207168357,
"density_atomic": 0.028353253143085982,
"volume": 141.0772859048596,
"volume_molar": 21.239681843945707,
"formula_full": "Ba2 P1 Cl1",
"formula_reduced": "Ba2PCl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.198177876875,
"spacegroup": 166
},
{
"id": "jvasp-37942",
"created_at": "2022-09-04T14:38:09.887129Z",
"updated_at": "2022-09-04T14:38:09.887151Z",
"structure_string": "Ba2 Pd2 O5\n1.0\n4.067015 -0.000000 0.000000\n0.000000 4.067015 -0.000000\n0.000000 0.000000 8.391484\nBa Pd O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500001 0.500001 0.251346 Pd\n0.500001 0.500001 0.748654 Pd\n0.500001 0.000000 0.219863 O\n0.500001 0.000000 0.780136 O\n0.500001 0.500001 0.500000 O\n0.000000 0.500001 0.219863 O\n0.000000 0.500001 0.780136 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"Pd",
"O"
],
"chemical_system": "Ba-O-Pd",
"density": 6.789186775380853,
"density_atomic": 0.06484137119225296,
"volume": 138.8002726425269,
"volume_molar": 9.287497548663046,
"formula_full": "Ba2 Pd2 O5",
"formula_reduced": "Ba2Pd2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.7790945377777776,
"spacegroup": 123
},
{
"id": "jvasp-66536",
"created_at": "2022-09-04T14:36:01.340127Z",
"updated_at": "2022-09-04T14:36:01.340165Z",
"structure_string": "Ba2 Pd1 Br1\n1.0\n-0.000000 3.996902 3.996902\n3.996902 0.000000 3.996902\n3.996902 3.996902 0.000000\nBa Pd Br\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
"Ba",
"Pd",
"Br"
],
"chemical_system": "Ba-Br-Pd",
"density": 5.9941664887140105,
"density_atomic": 0.03132272199227323,
"volume": 127.70282228302925,
"volume_molar": 19.226109280941667,
"formula_full": "Ba2 Pd1 Br1",
"formula_reduced": "Ba2PdBr",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.00602793625,
"spacegroup": 225
},
{
"id": "jvasp-13055",
"created_at": "2022-09-04T14:37:37.905362Z",
"updated_at": "2022-09-04T14:37:37.905373Z",
"structure_string": "Ba4 Pd2 F12\n1.0\n6.245904 -0.000000 -0.000000\n-0.000000 5.881049 -2.120825\n0.000000 -0.025160 9.144716\nBa Pd F\n4 2 12\ndirect\n0.000000 0.160285 0.320570 Ba\n0.500000 0.339715 0.679430 Ba\n0.000000 0.839715 0.679430 Ba\n0.500000 0.660285 0.320570 Ba\n0.000000 0.500000 -0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.342039 0.925224 0.165599 F\n0.842038 0.574777 0.834400 F\n0.842038 0.740376 0.165600 F\n0.342039 0.759624 0.834400 F\n0.657961 0.074777 0.834400 F\n0.750000 0.006593 0.500000 F\n0.250000 0.493407 0.500000 F\n0.657961 0.240376 0.165600 F\n0.750000 0.506594 0.500000 F\n0.250000 0.993407 0.500000 F\n0.157961 0.425224 0.165600 F\n0.157961 0.259624 0.834400 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Pd",
"F"
],
"chemical_system": "Ba-F-Pd",
"density": 4.899498108911242,
"density_atomic": 0.05363932352638845,
"volume": 335.57470185366344,
"volume_molar": 11.22710050032108,
"formula_full": "Ba4 Pd2 F12",
"formula_reduced": "Ba2PdF6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 64
},
{
"id": "jvasp-99519",
"created_at": "2022-09-04T14:36:02.022732Z",
"updated_at": "2022-09-04T14:36:02.022762Z",
"structure_string": "Ba2 Pd1 N2\n1.0\n3.941644 -0.000000 -1.171046\n-0.347649 3.926718 -1.170157\n0.021306 0.021453 7.290862\nBa Pd N\n2 1 2\ndirect\n0.853426 0.853427 0.206852 Ba\n0.146574 0.146573 0.793147 Ba\n0.500000 0.500000 0.499999 Pd\n0.355730 0.355730 0.211460 N\n0.644270 0.644270 0.788538 N\n",
"nsites": 5,
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"elements": [
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"N"
],
"chemical_system": "Ba-N-Pd",
"density": 6.008809783775028,
"density_atomic": 0.04422758844499178,
"volume": 113.05160818837699,
"volume_molar": 13.616253953095496,
"formula_full": "Ba2 Pd1 N2",
"formula_reduced": "Ba2PdN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.352512828,
"spacegroup": 139
},
{
"id": "jvasp-8683",
"created_at": "2022-09-04T14:36:34.823795Z",
"updated_at": "2022-09-04T14:36:34.823825Z",
"structure_string": "Ba2 Pd1 O3\n1.0\n3.732889 0.000000 -1.026885\n-0.320569 3.950188 -1.165317\n-0.002363 -0.009702 7.289678\nBa Pd O\n2 1 3\ndirect\n0.645439 0.645439 0.290878 Ba\n0.354562 0.354562 0.709122 Ba\n0.000000 0.000000 0.000000 Pd\n0.845197 0.845197 0.690395 O\n0.154804 0.154804 0.309606 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 6,
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"elements": [
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"O"
],
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"density": 6.631785812349705,
"density_atomic": 0.055847311010980116,
"volume": 107.43579039678997,
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"formula_full": "Ba2 Pd1 O3",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 1.1921730233333334,
"spacegroup": 71
}
]
}