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{
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"results": [
{
"id": "jvasp-56994",
"created_at": "2022-09-04T14:36:53.700202Z",
"updated_at": "2022-09-04T14:36:53.700219Z",
"structure_string": "Ti4 Bi2\n1.0\n4.081845 -0.000000 -1.095557\n-0.294044 4.071240 -1.095557\n-0.137607 -0.147905 7.639180\nTi Bi\n4 2\ndirect\n0.863640 0.863639 0.727276 Ti\n0.500001 -0.000000 -0.000000 Ti\n0.000001 0.500000 -0.000000 Ti\n0.136362 0.136362 0.272724 Ti\n0.651283 0.651282 0.302563 Bi\n0.348719 0.348719 0.697437 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Bi"
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"chemical_system": "Bi-Ti",
"density": 8.055476987156165,
"density_atomic": 0.04776067326226746,
"volume": 125.62636977607687,
"volume_molar": 12.60899469932241,
"formula_full": "Ti4 Bi2",
"formula_reduced": "Ti2Bi",
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"spacegroup": 139
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{
"id": "jvasp-18463",
"created_at": "2022-09-04T14:36:56.957022Z",
"updated_at": "2022-09-04T14:36:56.957038Z",
"structure_string": "Ti1 Br2\n1.0\n1.866824 -3.233433 0.000000\n1.866824 3.233433 -0.000000\n0.000000 0.000000 6.359038\nTi Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333332 0.666666 0.750682 Br\n0.666666 0.333332 0.249319 Br\n",
"nsites": 3,
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"elements": [
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"density": 4.492050797903942,
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"volume": 76.76949041116549,
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"formula_full": "Ti1 Br2",
"formula_reduced": "TiBr2",
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"spacegroup": 164
},
{
"id": "jvasp-39556",
"created_at": "2022-09-04T14:37:51.285903Z",
"updated_at": "2022-09-04T14:37:51.285934Z",
"structure_string": "Ti6 Br2\n1.0\n2.823494 -4.890436 -0.000000\n2.823494 4.890436 -0.000000\n-0.000000 -0.000000 4.932142\nTi Br\n6 2\ndirect\n0.681205 0.840602 0.750000 Ti\n0.159396 0.318793 0.750000 Ti\n0.159396 0.840603 0.750000 Ti\n0.318793 0.159396 0.250000 Ti\n0.840602 0.681205 0.250000 Ti\n0.840603 0.159396 0.250000 Ti\n0.333332 0.666666 0.250000 Br\n0.666666 0.333332 0.750000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Br"
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"chemical_system": "Br-Ti",
"density": 5.449621251432709,
"density_atomic": 0.058734052976276076,
"volume": 136.20718466732356,
"volume_molar": 10.253235482374203,
"formula_full": "Ti6 Br2",
"formula_reduced": "Ti3Br",
"formula_anonymous": "AB3",
"energy_above_hull": 2.90627227625,
"spacegroup": 194
},
{
"id": "jvasp-29655",
"created_at": "2022-09-04T14:38:33.810453Z",
"updated_at": "2022-09-04T14:38:33.810479Z",
"structure_string": "Ti2 Br6\n1.0\n5.721277 0.040831 4.375675\n2.185106 5.287719 4.375676\n0.060583 0.040829 7.202490\nTi Br\n2 6\ndirect\n0.333368 0.333368 0.333368 Ti\n0.666633 0.666632 0.666632 Ti\n0.740778 0.421471 0.080647 Br\n0.919353 0.259223 0.578530 Br\n0.259223 0.578529 0.919353 Br\n0.421471 0.080647 0.740777 Br\n0.578530 0.919353 0.259223 Br\n0.080648 0.740777 0.421471 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"Br"
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"chemical_system": "Br-Ti",
"density": 4.437489000944754,
"density_atomic": 0.03716986761046674,
"volume": 215.22810045595276,
"volume_molar": 16.201673955664596,
"formula_full": "Ti2 Br6",
"formula_reduced": "TiBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.5833826620833333,
"spacegroup": 148
},
{
"id": "jvasp-5386",
"created_at": "2022-09-04T14:38:13.198055Z",
"updated_at": "2022-09-04T14:38:13.198072Z",
"structure_string": "Ti1 Br2\n1.0\n1.867133 -3.233968 -0.000000\n1.867133 3.233968 0.000000\n0.000000 0.000000 6.354524\nTi Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333332 0.666666 0.750557 Br\n0.666666 0.333332 0.249442 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ti",
"Br"
],
"chemical_system": "Br-Ti",
"density": 4.49375430286474,
"density_atomic": 0.03909284357104976,
"volume": 76.74038841783442,
"volume_molar": 15.40471403430909,
"formula_full": "Ti1 Br2",
"formula_reduced": "TiBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7117488477777776,
"spacegroup": 164
},
{
"id": "jvasp-55970",
"created_at": "2022-09-04T14:37:32.245711Z",
"updated_at": "2022-09-04T14:37:32.245724Z",
"structure_string": "Ti4 Br16\n1.0\n0.000000 10.151187 0.036283\n6.792156 0.000000 0.000000\n0.000000 -2.042903 -9.941585\nTi Br\n4 16\ndirect\n0.630655 0.421047 0.750186 Ti\n0.869346 0.921047 0.249815 Ti\n0.369345 0.578954 0.249814 Ti\n0.130655 0.078953 0.750186 Ti\n0.051274 0.082546 0.190445 Br\n0.448727 0.582546 0.809556 Br\n0.196193 0.914325 0.572329 Br\n0.303808 0.414325 0.427672 Br\n0.803808 0.085675 0.427672 Br\n0.696193 0.585676 0.572329 Br\n0.072416 0.403150 0.687857 Br\n0.927584 0.596851 0.312144 Br\n0.551274 0.417454 0.190445 Br\n0.572416 0.096851 0.687857 Br\n0.310481 0.077662 0.934567 Br\n0.189520 0.577662 0.065433 Br\n0.689520 0.922339 0.065434 Br\n0.810481 0.422338 0.934567 Br\n0.427584 0.903150 0.312144 Br\n0.948727 0.917454 0.809556 Br\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ti",
"Br"
],
"chemical_system": "Br-Ti",
"density": 3.5635702801546802,
"density_atomic": 0.029199067497898332,
"volume": 684.9533808379169,
"volume_molar": 20.624428367219114,
"formula_full": "Ti4 Br16",
"formula_reduced": "TiBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.4998269506666669,
"spacegroup": 14
},
{
"id": "jvasp-5368",
"created_at": "2022-09-04T14:36:31.502478Z",
"updated_at": "2022-09-04T14:36:31.502508Z",
"structure_string": "Ti4 Br16\n1.0\n0.000000 10.150710 0.036075\n6.791957 0.000000 0.000000\n0.000000 -2.042607 -9.940887\nTi Br\n4 16\ndirect\n0.630631 0.421038 0.750197 Ti\n0.869369 0.921038 0.249804 Ti\n0.369368 0.578963 0.249804 Ti\n0.130631 0.078962 0.750197 Ti\n0.051312 0.082532 0.190440 Br\n0.448688 0.582532 0.809561 Br\n0.196156 0.914345 0.572305 Br\n0.303844 0.414345 0.427695 Br\n0.803844 0.085655 0.427696 Br\n0.696156 0.585655 0.572306 Br\n0.072381 0.403169 0.687878 Br\n0.927619 0.596831 0.312123 Br\n0.551312 0.417468 0.190440 Br\n0.572381 0.096831 0.687878 Br\n0.310474 0.077656 0.934580 Br\n0.189526 0.577657 0.065421 Br\n0.689526 0.922344 0.065421 Br\n0.810474 0.422344 0.934580 Br\n0.427619 0.903169 0.312123 Br\n0.948688 0.917468 0.809561 Br\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ti",
"Br"
],
"chemical_system": "Br-Ti",
"density": 3.5640772994329373,
"density_atomic": 0.02920322189614635,
"volume": 684.8559405919248,
"volume_molar": 20.621494372833844,
"formula_full": "Ti4 Br16",
"formula_reduced": "TiBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.4998269506666669,
"spacegroup": 14
},
{
"id": "jvasp-109137",
"created_at": "2022-09-04T14:38:03.323186Z",
"updated_at": "2022-09-04T14:38:03.323207Z",
"structure_string": "Ti2 C1\n1.0\n2.934872 -0.002004 4.189105\n1.319955 2.621297 4.189105\n-0.003255 -0.002004 5.114887\nTi C\n2 1\ndirect\n0.246353 0.246356 0.246356 Ti\n0.753641 0.753648 0.753648 Ti\n0.499997 0.500002 0.500002 C\n",
"nsites": 3,
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"elements": [
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"C"
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"chemical_system": "C-Ti",
"density": 4.539524738002005,
"density_atomic": 0.07611787020205404,
"volume": 39.4125583392774,
"volume_molar": 7.911599134361345,
"formula_full": "Ti2 C1",
"formula_reduced": "Ti2C",
"formula_anonymous": "AB2",
"energy_above_hull": 3.823288888888889,
"spacegroup": 166
},
{
"id": "jvasp-21619",
"created_at": "2022-09-04T14:37:28.600703Z",
"updated_at": "2022-09-04T14:37:28.600714Z",
"structure_string": "Ti8 C4\n1.0\n5.283259 -0.000000 3.050291\n1.761087 4.981104 3.050291\n-0.000000 -0.000000 6.100582\nTi C\n8 4\ndirect\n0.766630 0.244456 0.244456 Ti\n0.244457 0.766629 0.244456 Ti\n0.244457 0.244456 0.766629 Ti\n0.755544 0.755543 0.755543 Ti\n0.755544 0.233370 0.755543 Ti\n0.233371 0.755543 0.755543 Ti\n0.755544 0.755543 0.233370 Ti\n0.244457 0.244456 0.244456 Ti\n0.000000 0.500000 -0.000000 C\n0.500000 0.000000 -0.000000 C\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 12,
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"elements": [
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"C"
],
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"density": 4.457652658336967,
"density_atomic": 0.07474505505227727,
"volume": 160.54573766260668,
"volume_molar": 8.056908588518757,
"formula_full": "Ti8 C4",
"formula_reduced": "Ti2C",
"formula_anonymous": "AB2",
"energy_above_hull": 3.822962222222222,
"spacegroup": 227
},
{
"id": "jvasp-24637",
"created_at": "2022-09-04T14:37:19.347788Z",
"updated_at": "2022-09-04T14:37:19.347820Z",
"structure_string": "Ti8 C5\n1.0\n5.294448 -0.009775 3.012301\n1.747304 4.997820 3.012301\n-0.013800 -0.009775 6.091383\nTi C\n8 5\ndirect\n0.249732 0.762820 0.249732 Ti\n0.249733 0.249731 0.762820 Ti\n0.762821 0.249731 0.249732 Ti\n0.237180 0.750267 0.750268 Ti\n0.750268 0.237178 0.750267 Ti\n0.750268 0.750267 0.237180 Ti\n0.244982 0.244981 0.244982 Ti\n0.755018 0.755017 0.755018 Ti\n0.000000 -0.000000 0.500000 C\n0.500000 -0.000000 -0.000000 C\n-0.000000 0.500000 0.000000 C\n0.500000 0.499999 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"density": 4.55201972842822,
"density_atomic": 0.08044609324436479,
"volume": 161.59889779247476,
"volume_molar": 7.48593314743951,
"formula_full": "Ti8 C5",
"formula_reduced": "Ti8C5",
"formula_anonymous": "A5B8",
"energy_above_hull": 5.685561282051283,
"spacegroup": 166
},
{
"id": "jvasp-114151",
"created_at": "2022-09-04T14:38:40.483578Z",
"updated_at": "2022-09-04T14:38:40.483604Z",
"structure_string": "Ti1 C2\n1.0\n3.678272 0.000000 0.000000\n-1.839136 3.185477 0.000000\n-0.000000 -0.000000 3.247939\nTi C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666668 0.000000 C\n0.666667 0.333334 0.000000 C\n",
"nsites": 3,
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"elements": [
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},
{
"id": "jvasp-18916",
"created_at": "2022-09-04T14:36:18.459360Z",
"updated_at": "2022-09-04T14:36:18.459374Z",
"structure_string": "Ti1 C1\n1.0\n2.656819 0.000000 1.533915\n0.885607 2.504873 1.533915\n-0.000000 -0.000000 3.067830\nTi C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500001 0.499999 0.499998 C\n",
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"elements": [
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"volume": 20.416390792121685,
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"formula_anonymous": "AB",
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"spacegroup": 225
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}