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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=structure_string&page=315",
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"results": [
{
"id": "jvasp-29958",
"created_at": "2022-09-04T14:37:57.838863Z",
"updated_at": "2022-09-04T14:37:57.838883Z",
"structure_string": "Ba2 Bi6 O11\n1.0\n4.055649 0.476122 -1.850416\n-1.507626 3.878505 -1.838447\n-5.517761 -9.027400 29.445984\nBa Bi O\n2 6 11\ndirect\n0.087148 0.126295 0.267787 Ba\n-0.087149 0.873705 0.107213 Ba\n0.018618 0.101220 0.885863 Bi\n0.034082 0.047811 0.760460 Bi\n0.071103 0.026637 0.378894 Bi\n-0.034082 -0.047812 0.614540 Bi\n-0.018618 -0.101221 0.489137 Bi\n-0.071103 -0.026637 -0.003894 Bi\n0.555316 0.455313 0.256501 O\n0.503691 0.033383 0.360834 O\n0.248820 -0.394394 0.395422 O\n0.267931 0.572284 0.538318 O\n-0.000001 0.500000 0.687500 O\n0.135746 0.875289 0.816914 O\n0.751179 0.394393 0.979577 O\n0.444683 0.544687 0.118499 O\n0.732067 0.427716 0.836682 O\n-0.135747 0.124711 0.558086 O\n0.496307 0.966617 0.014166 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 7.927193320171005,
"density_atomic": 0.053213197353527114,
"volume": 357.05428248882754,
"volume_molar": 11.317006042676436,
"formula_full": "Ba2 Bi6 O11",
"formula_reduced": "Ba2Bi6O11",
"formula_anonymous": "A2B6C11",
"energy_above_hull": 2.0023555915789477,
"spacegroup": 2
},
{
"id": "jvasp-117532",
"created_at": "2022-09-04T14:38:35.583552Z",
"updated_at": "2022-09-04T14:38:35.583576Z",
"structure_string": "Ba2 Br1 Cl3\n1.0\n5.310661 -0.000000 -0.000000\n-2.655330 4.599167 0.000000\n0.000000 0.000000 7.202771\nBa Br Cl\n2 1 3\ndirect\n0.666666 0.333333 0.234347 Ba\n0.333332 0.666667 0.765653 Ba\n0.000000 0.000000 0.500000 Br\n0.000000 0.000000 0.000000 Cl\n0.666666 0.333333 0.774861 Cl\n0.333332 0.666667 0.225139 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Br",
"Cl"
],
"chemical_system": "Ba-Br-Cl",
"density": 4.35055293763087,
"density_atomic": 0.03410545783726611,
"volume": 175.92492171279292,
"volume_molar": 17.657410695773656,
"formula_full": "Ba2 Br1 Cl3",
"formula_reduced": "Ba2BrCl3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-35746",
"created_at": "2022-09-04T14:37:27.439851Z",
"updated_at": "2022-09-04T14:37:27.439875Z",
"structure_string": "Ba2 Br1 N1\n1.0\n-2.074814 -3.593685 -0.000000\n-4.149629 0.000000 -0.000000\n-2.074814 -1.197894 -7.920803\nBa Br N\n2 1 1\ndirect\n0.229109 0.229110 0.312671 Ba\n0.770889 0.770890 0.687329 Ba\n0.000000 0.000000 0.000000 Br\n0.499999 0.500000 0.500000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Br",
"N"
],
"chemical_system": "Ba-Br-N",
"density": 5.181366894831194,
"density_atomic": 0.03386425317526136,
"volume": 118.11865388846357,
"volume_molar": 17.783179002451224,
"formula_full": "Ba2 Br1 N1",
"formula_reduced": "Ba2BrN",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.8013048237499999,
"spacegroup": 166
},
{
"id": "jvasp-114540",
"created_at": "2022-09-04T14:38:42.386960Z",
"updated_at": "2022-09-04T14:38:42.386996Z",
"structure_string": "Ba2 Br1 N1\n1.0\n2.074898 1.197943 7.933309\n-2.074898 1.197943 7.933309\n-0.000000 -2.395886 7.933309\nBa Br N\n2 1 1\ndirect\n0.228965 0.228965 0.228966 Ba\n0.771033 0.771033 0.771036 Ba\n0.000000 0.000000 0.000000 Br\n0.499999 0.499999 0.500001 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Br",
"N"
],
"chemical_system": "Ba-Br-N",
"density": 5.172783572984277,
"density_atomic": 0.0338081545067037,
"volume": 118.31465095815432,
"volume_molar": 17.81268705100685,
"formula_full": "Ba2 Br1 N1",
"formula_reduced": "Ba2BrN",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.7942473237499998,
"spacegroup": 166
},
{
"id": "jvasp-117531",
"created_at": "2022-09-04T14:38:51.634459Z",
"updated_at": "2022-09-04T14:38:51.634482Z",
"structure_string": "Ba2 Br2 Cl2\n1.0\n4.843424 -0.000000 0.000000\n-0.000000 4.843424 0.000000\n-0.000000 0.000000 8.225163\nBa Br Cl\n2 2 2\ndirect\n0.500000 0.000000 0.764320 Ba\n0.000000 0.500000 0.235680 Ba\n0.000000 0.500000 0.638301 Br\n0.500000 0.000000 0.361699 Br\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Br",
"Cl"
],
"chemical_system": "Ba-Br-Cl",
"density": 4.349179619039735,
"density_atomic": 0.031095801711344972,
"volume": 192.95209223729273,
"volume_molar": 19.366410989824672,
"formula_full": "Ba2 Br2 Cl2",
"formula_reduced": "BaBrCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0064666666666667,
"spacegroup": 129
},
{
"id": "jvasp-117538",
"created_at": "2022-09-04T14:38:51.241567Z",
"updated_at": "2022-09-04T14:38:51.241596Z",
"structure_string": "Ba2 Br2 F2\n1.0\n4.510890 0.000000 0.000000\n-0.000000 4.510890 -0.000000\n0.000000 0.000000 7.490665\nBa Br F\n2 2 2\ndirect\n0.500000 0.000000 0.806423 Ba\n0.000000 0.500000 0.193577 Ba\n0.000000 0.500000 0.648065 Br\n0.500000 0.000000 0.351935 Br\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Br",
"F"
],
"chemical_system": "Ba-Br-F",
"density": 5.147166269262007,
"density_atomic": 0.03936465069052643,
"volume": 152.42101466034273,
"volume_molar": 15.298346751110124,
"formula_full": "Ba2 Br2 F2",
"formula_reduced": "BaBrF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 129
},
{
"id": "jvasp-3618",
"created_at": "2022-09-04T14:35:46.894823Z",
"updated_at": "2022-09-04T14:35:46.894841Z",
"structure_string": "Ba2 Br2 F2\n1.0\n4.527869 0.000000 0.000000\n0.000000 4.527869 0.000000\n0.000000 0.000000 7.480885\nBa Br F\n2 2 2\ndirect\n0.000000 0.500000 0.806384 Ba\n0.500000 0.000000 0.193616 Ba\n0.500000 0.000000 0.648767 Br\n0.000000 0.500000 0.351233 Br\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Br",
"F"
],
"chemical_system": "Ba-Br-F",
"density": 5.115314739753813,
"density_atomic": 0.03912105561947992,
"volume": 153.3700945690321,
"volume_molar": 15.393604964487048,
"formula_full": "Ba2 Br2 F2",
"formula_reduced": "BaBrF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0055466666666668,
"spacegroup": 129
},
{
"id": "jvasp-34366",
"created_at": "2022-09-04T14:37:13.645654Z",
"updated_at": "2022-09-04T14:37:13.645668Z",
"structure_string": "Ba2 Br4 O12\n1.0\n6.917976 -0.143807 -2.536112\n-3.994963 6.039569 -1.369237\n0.033500 0.078378 7.640265\nBa Br O\n2 4 12\ndirect\n0.879359 0.129358 0.750000 Ba\n0.120643 0.870642 0.250000 Ba\n0.519927 0.317686 0.828770 Br\n0.480074 0.682314 0.171229 Br\n0.011086 0.308846 0.328770 Br\n-0.011085 0.691155 0.671229 Br\n0.343278 0.235882 0.932022 O\n0.215283 0.596274 -0.013280 O\n0.784718 0.403725 0.013280 O\n0.109554 0.228563 0.513280 O\n0.907932 0.777654 0.833927 O\n0.443726 0.074003 0.666072 O\n0.890447 0.771437 0.486720 O\n0.803860 0.411254 0.567977 O\n0.092069 0.222346 0.166072 O\n0.556276 0.925997 0.333927 O\n0.196141 0.588746 0.432022 O\n0.656724 0.764118 0.067977 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Br",
"O"
],
"chemical_system": "Ba-Br-O",
"density": 4.120113831158057,
"density_atomic": 0.056802165643161644,
"volume": 316.8893262464369,
"volume_molar": 10.601956266653366,
"formula_full": "Ba2 Br4 O12",
"formula_reduced": "Ba(BrO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.800545241944444,
"spacegroup": 15
},
{
"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
},
{
"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,
"nelements": 2,
"elements": [
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"Br"
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"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-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,
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"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-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",
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"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
}
]
}