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{
"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",
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"density": 4.120113831158057,
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"formula_full": "Ba2 Br4 O12",
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"formula_anonymous": "AB2C6",
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{
"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",
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"elements": [
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"density": 5.147166269262007,
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"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": [
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"Br",
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],
"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-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,
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"elements": [
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"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-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,
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"elements": [
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"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",
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"spacegroup": 166
},
{
"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",
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"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",
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"spacegroup": 166
},
{
"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,
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"elements": [
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"Br",
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"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-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,
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"elements": [
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"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",
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"spacegroup": 2
},
{
"id": "jvasp-55022",
"created_at": "2022-09-04T14:37:42.138056Z",
"updated_at": "2022-09-04T14:37:42.138075Z",
"structure_string": "Ba2 Bi4 Pd4\n1.0\n0.000000 5.010373 -0.009134\n4.929266 0.000000 0.000000\n0.000000 -0.267834 -10.963498\nBa Bi Pd\n2 4 4\ndirect\n0.259581 0.750001 0.759100 Ba\n0.740420 0.250000 0.240899 Ba\n0.210817 0.750001 0.119121 Bi\n0.248150 0.250000 0.501476 Bi\n0.751851 0.750001 0.498524 Bi\n0.789183 0.250000 0.880879 Bi\n0.751539 0.250000 0.626482 Pd\n0.306497 0.250000 0.001138 Pd\n0.248461 0.750001 0.373518 Pd\n0.693503 0.750001 0.998862 Pd\n",
"nsites": 10,
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"elements": [
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"Bi",
"Pd"
],
"chemical_system": "Ba-Bi-Pd",
"density": 9.420886692339673,
"density_atomic": 0.036929991184335695,
"volume": 270.7826262423161,
"volume_molar": 16.306910905936977,
"formula_full": "Ba2 Bi4 Pd4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 11
},
{
"id": "jvasp-56243",
"created_at": "2022-09-04T14:38:35.473841Z",
"updated_at": "2022-09-04T14:38:35.473871Z",
"structure_string": "Ba2 Bi3\n1.0\n4.535532 -0.000000 1.709375\n1.745312 6.304179 2.240927\n-0.015976 0.064136 6.914202\nBa Bi\n2 3\ndirect\n0.777041 0.722958 0.722958 Ba\n0.222957 0.277043 0.277043 Ba\n0.499999 0.295136 0.704865 Bi\n0.000000 0.000000 0.000000 Bi\n0.499999 0.704865 0.295136 Bi\n",
"nsites": 5,
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"volume": 197.40807189681638,
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"formula_full": "Ba2 Bi3",
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"spacegroup": 71
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{
"id": "jvasp-34777",
"created_at": "2022-09-04T14:37:08.856398Z",
"updated_at": "2022-09-04T14:37:08.856417Z",
"structure_string": "Ba2 Bi2 O6\n1.0\n5.392051 -0.026172 3.057120\n1.768812 5.093742 3.057120\n-0.036983 -0.026171 6.198292\nBa Bi O\n2 2 6\ndirect\n0.248766 0.248766 0.248766 Ba\n0.751234 0.751234 0.751234 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.239837 0.693209 0.819931 O\n0.693208 0.819932 0.239838 O\n0.819931 0.239838 0.693208 O\n0.760162 0.306792 0.180069 O\n0.180069 0.760163 0.306791 O\n0.306792 0.180070 0.760162 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ba-Bi-O",
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"volume": 171.39622413662894,
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"formula_full": "Ba2 Bi2 O6",
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"spacegroup": 148
},
{
"id": "jvasp-85709",
"created_at": "2022-09-04T14:36:05.645066Z",
"updated_at": "2022-09-04T14:36:05.645092Z",
"structure_string": "Ba2 Bi2 O6\n1.0\n7.991195 3.882246 9.522328\n-1.240489 2.819767 2.759150\n-4.992067 -5.586908 -2.491301\nBa Bi O\n2 2 6\ndirect\n0.313929 0.903852 0.029170 Ba\n0.645228 -0.030236 0.960429 Ba\n0.100644 0.624036 0.257690 Bi\n0.812900 0.921599 0.628135 Bi\n0.608556 0.718163 0.156670 O\n0.558196 0.430481 0.473625 O\n0.160195 0.198693 0.578107 O\n0.280072 0.304010 0.623220 O\n0.577187 0.240985 0.621584 O\n0.943093 0.188418 0.671369 O\n",
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"formula_full": "Ba2 Bi2 O6",
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"spacegroup": 1
}
]
}