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{
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"results": [
{
"id": "jvasp-93756",
"created_at": "2022-09-04T14:36:22.274047Z",
"updated_at": "2022-09-04T14:36:22.274065Z",
"structure_string": "Cd2 B4\n1.0\n5.019594 0.000000 -0.000000\n-0.000000 5.019594 0.000000\n0.000000 -0.000000 5.019594\nCd B\n2 4\ndirect\n0.749999 0.749999 0.749999 Cd\n0.250000 0.250000 0.250000 Cd\n0.000000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.500000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.519533124047743,
"density_atomic": 0.047440086896113565,
"volume": 126.47531639516322,
"volume_molar": 12.694202633286812,
"formula_full": "Cd2 B4",
"formula_reduced": "CdB2",
"formula_anonymous": "AB2",
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"spacegroup": 224
},
{
"id": "jvasp-62736",
"created_at": "2022-09-04T14:35:53.515646Z",
"updated_at": "2022-09-04T14:35:53.515662Z",
"structure_string": "Cd2 B4 H16\n1.0\n6.034284 -0.000000 0.000000\n0.000000 6.034284 0.000000\n0.000000 0.000000 5.789897\nCd B H\n2 4 16\ndirect\n0.000000 0.000000 0.996519 Cd\n0.500000 0.500000 0.496519 Cd\n0.273169 0.273169 0.224078 B\n0.726830 0.726830 0.224078 B\n0.773169 0.226831 0.724079 B\n0.226831 0.773169 0.724079 B\n0.699638 0.699638 0.019249 H\n0.300361 0.300361 0.019249 H\n0.365361 0.634638 0.791090 H\n0.634638 0.365361 0.791090 H\n0.865361 0.865361 0.291090 H\n0.134638 0.134638 0.291090 H\n0.198073 0.447915 0.303663 H\n0.052085 0.698072 0.803663 H\n0.947914 0.301927 0.803663 H\n0.800361 0.199639 0.519249 H\n0.301927 0.947914 0.803663 H\n0.698072 0.052085 0.803663 H\n0.552085 0.801927 0.303663 H\n0.447915 0.198073 0.303663 H\n0.801927 0.552085 0.303663 H\n0.199639 0.800361 0.519249 H\n",
"nsites": 22,
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"elements": [
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"B",
"H"
],
"chemical_system": "B-Cd-H",
"density": 2.23841292582964,
"density_atomic": 0.10435189753632768,
"volume": 210.8251073473888,
"volume_molar": 5.77099305540039,
"formula_full": "Cd2 B4 H16",
"formula_reduced": "Cd(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.039364083333333,
"spacegroup": 102
},
{
"id": "jvasp-26375",
"created_at": "2022-09-04T14:37:46.574462Z",
"updated_at": "2022-09-04T14:37:46.574483Z",
"structure_string": "Cd2 Bi2 Cl2 O4\n1.0\n0.000000 6.137731 0.125695\n4.220433 0.000000 0.000000\n0.000000 -1.213145 -7.528638\nCd Bi Cl O\n2 2 2 4\ndirect\n0.343441 0.750000 0.098138 Cd\n0.656559 0.250000 0.901862 Cd\n0.693754 0.250000 0.404216 Bi\n0.306247 0.750000 0.595783 Bi\n0.034380 0.250000 0.806300 Cl\n0.965621 0.750000 0.193700 Cl\n0.487259 0.250000 0.144601 O\n0.512742 0.750000 0.855398 O\n0.548443 0.750000 0.408520 O\n0.451558 0.250000 0.591479 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cd",
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cd-Cl-O",
"density": 6.64366678875613,
"density_atomic": 0.05144631123580519,
"volume": 194.37739577021958,
"volume_molar": 11.705680378904908,
"formula_full": "Cd2 Bi2 Cl2 O4",
"formula_reduced": "CdBiClO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.5742130235000003,
"spacegroup": 11
},
{
"id": "jvasp-29375",
"created_at": "2022-09-04T14:37:04.712467Z",
"updated_at": "2022-09-04T14:37:04.712492Z",
"structure_string": "Cd2 Bi2 Cl2 O4\n1.0\n4.220466 0.000000 0.000000\n0.000000 6.027930 -1.158246\n0.000000 0.072357 7.625789\nCd Bi Cl O\n2 2 2 4\ndirect\n0.750001 0.656553 0.901847 Cd\n0.250000 0.343447 0.098153 Cd\n0.250000 0.306215 0.595767 Bi\n0.750001 0.693785 0.404232 Bi\n0.250000 0.965596 0.193700 Cl\n0.750001 0.034404 0.806300 Cl\n0.250000 0.512714 0.855407 O\n0.750001 0.487287 0.144593 O\n0.750001 0.451521 0.591445 O\n0.250000 0.548480 0.408555 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cd",
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cd-Cl-O",
"density": 6.644298525103141,
"density_atomic": 0.05145120318866206,
"volume": 194.3589144714818,
"volume_molar": 11.704567409080646,
"formula_full": "Cd2 Bi2 Cl2 O4",
"formula_reduced": "CdBiClO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.5742130235000003,
"spacegroup": 11
},
{
"id": "jvasp-50167",
"created_at": "2022-09-04T14:37:10.938201Z",
"updated_at": "2022-09-04T14:37:10.938219Z",
"structure_string": "Cd2 Bi2 O6\n1.0\n5.893724 0.000045 0.000082\n2.946881 5.104144 -0.000003\n2.946692 1.701558 4.967907\nCd Bi O\n2 2 6\ndirect\n0.363683 0.363670 0.908972 Cd\n0.632378 0.632383 0.102851 Cd\n0.138350 0.138350 0.584952 Bi\n0.851130 0.851128 0.446606 Bi\n0.043366 0.484709 0.735442 O\n0.484703 0.736487 0.735456 O\n0.736485 0.043359 0.735447 O\n0.218553 0.965619 0.250094 O\n0.565741 0.218551 0.250088 O\n0.965609 0.565737 0.250096 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cd",
"Bi",
"O"
],
"chemical_system": "Bi-Cd-O",
"density": 8.208840238989978,
"density_atomic": 0.06691416246238835,
"volume": 149.44519414138793,
"volume_molar": 8.999799950249654,
"formula_full": "Cd2 Bi2 O6",
"formula_reduced": "CdBiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.09574491,
"spacegroup": 146
},
{
"id": "jvasp-29499",
"created_at": "2022-09-04T14:37:53.446089Z",
"updated_at": "2022-09-04T14:37:53.446106Z",
"structure_string": "Cd2 Bi2 S4 Br2\n1.0\n4.058357 -0.000000 0.000000\n-2.029178 6.541732 -0.148550\n0.000000 -0.041374 9.562708\nCd Bi S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.279031 0.558062 0.698607 Bi\n0.720970 0.441939 0.301394 Bi\n0.355630 0.711259 0.444774 S\n0.918481 0.836962 0.745438 S\n0.644371 0.288742 0.555227 S\n0.081519 0.163038 0.254562 S\n0.359340 0.718679 0.071206 Br\n0.640661 0.281321 0.928794 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cd",
"Bi",
"S",
"Br"
],
"chemical_system": "Bi-Br-Cd-S",
"density": 6.089027762142555,
"density_atomic": 0.03939297499431948,
"volume": 253.8523683840079,
"volume_molar": 15.287346946678692,
"formula_full": "Cd2 Bi2 S4 Br2",
"formula_reduced": "CdBiS2Br",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.4487036310000002,
"spacegroup": 12
},
{
"id": "jvasp-54835",
"created_at": "2022-09-04T14:37:41.361933Z",
"updated_at": "2022-09-04T14:37:41.361952Z",
"structure_string": "Cd2 Bi2 Se4 I2\n1.0\n4.245405 -0.000000 0.000000\n-2.122702 6.895957 -0.138236\n0.000000 -0.050097 10.211763\nCd Bi Se I\n2 2 4 2\ndirect\n-0.000000 -0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.282865 0.565731 0.688425 Bi\n0.717134 0.434269 0.311574 Bi\n0.357211 0.714422 0.440223 Se\n0.642788 0.285578 0.559776 Se\n0.919866 0.839733 0.741681 Se\n0.080133 0.160267 0.258318 Se\n0.640328 0.280656 0.925123 I\n0.359671 0.719344 0.074876 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cd",
"Bi",
"Se",
"I"
],
"chemical_system": "Bi-Cd-I-Se",
"density": 6.7349551383276705,
"density_atomic": 0.03345247945200673,
"volume": 298.93150414595425,
"volume_molar": 18.002075955654604,
"formula_full": "Cd2 Bi2 Se4 I2",
"formula_reduced": "CdBiSe2I",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.2145214116666668,
"spacegroup": 12
},
{
"id": "jvasp-29969",
"created_at": "2022-09-04T14:37:56.795141Z",
"updated_at": "2022-09-04T14:37:56.795158Z",
"structure_string": "Cd2 Bi6 O11\n1.0\n3.326845 0.521838 -1.501009\n-1.177453 3.163497 -1.489689\n-2.163024 -3.248583 31.012869\nCd Bi O\n2 6 11\ndirect\n0.111223 0.950376 0.245975 Cd\n0.181352 0.025917 0.139089 Cd\n0.186788 0.906681 0.885019 Bi\n0.031478 0.923794 0.743203 Bi\n0.996099 0.898130 0.610406 Bi\n0.824040 0.878172 0.479619 Bi\n0.842113 0.908310 0.361283 Bi\n0.116561 0.034761 0.016572 Bi\n0.853079 0.174020 0.302179 O\n0.542940 0.136406 0.418715 O\n0.359855 0.579093 0.530105 O\n0.792382 0.505105 0.637527 O\n0.680628 0.426171 0.988769 O\n0.609599 0.313674 0.715141 O\n0.894172 0.196449 0.813842 O\n0.900948 0.237347 0.192307 O\n0.802377 0.691009 0.912272 O\n0.056447 0.649860 0.422108 O\n0.967968 0.314749 0.085872 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Cd",
"Bi",
"O"
],
"chemical_system": "Bi-Cd-O",
"density": 8.722312417735136,
"density_atomic": 0.060313905648423115,
"volume": 315.01856488540545,
"volume_molar": 9.984663893437395,
"formula_full": "Cd2 Bi6 O11",
"formula_reduced": "Cd2Bi6O11",
"formula_anonymous": "A2B6C11",
"energy_above_hull": 1.8020180947368425,
"spacegroup": 1
},
{
"id": "jvasp-3906",
"created_at": "2022-09-04T14:36:00.947163Z",
"updated_at": "2022-09-04T14:36:00.947186Z",
"structure_string": "Cd2 Br4\n1.0\n2.011894 -3.484702 0.000000\n2.011894 3.484702 0.000000\n0.000000 0.000000 12.547449\nCd Br\n2 4\ndirect\n0.666666 0.333332 0.124967 Cd\n0.333332 0.666666 0.624967 Cd\n0.000000 0.000000 0.250846 Br\n0.000000 0.000000 0.750846 Br\n0.333332 0.666666 -0.000813 Br\n0.666666 0.333332 0.499187 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cd",
"Br"
],
"chemical_system": "Br-Cd",
"density": 5.138559060793724,
"density_atomic": 0.03410319556500521,
"volume": 175.9365918822242,
"volume_molar": 17.658582019157127,
"formula_full": "Cd2 Br4",
"formula_reduced": "CdBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-22647",
"created_at": "2022-09-04T14:38:14.275548Z",
"updated_at": "2022-09-04T14:38:14.275575Z",
"structure_string": "Cd2 Br4\n1.0\n3.953345 -0.012291 12.132857\n1.916616 3.457699 12.132857\n-0.020940 -0.012291 12.760671\nCd Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500001 0.500001 0.499999 Cd\n0.208620 0.208620 0.208619 Br\n0.791382 0.791381 0.791378 Br\n0.624730 0.624729 0.624727 Br\n0.375272 0.375272 0.375270 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cd",
"Br"
],
"chemical_system": "Br-Cd",
"density": 5.139113114456776,
"density_atomic": 0.0341068726659592,
"volume": 175.91762395701488,
"volume_molar": 17.65667822723153,
"formula_full": "Cd2 Br4",
"formula_reduced": "CdBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.3333333333331804e-05,
"spacegroup": 166
},
{
"id": "jvasp-9596",
"created_at": "2022-09-04T14:37:28.137050Z",
"updated_at": "2022-09-04T14:37:28.137069Z",
"structure_string": "Cd2 C2 O6\n1.0\n4.536377 -0.032286 4.114743\n1.803107 4.162759 4.114743\n-0.049552 -0.032286 6.124326\nCd C O\n2 2 6\ndirect\n0.500001 0.499999 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.750002 0.749999 0.749999 C\n0.250001 0.250000 0.250000 C\n0.750001 0.491144 0.008854 O\n0.008856 0.750000 0.491144 O\n0.508857 0.991144 0.249999 O\n0.250001 0.508854 0.991145 O\n0.991146 0.249999 0.508855 O\n0.491146 0.008854 0.750000 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "C-Cd-O",
"density": 4.884760487366467,
"density_atomic": 0.08530545268838707,
"volume": 117.22580075307818,
"volume_molar": 7.059502728387508,
"formula_full": "Cd2 C2 O6",
"formula_reduced": "CdCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.1341480500000003,
"spacegroup": 167
},
{
"id": "jvasp-85763",
"created_at": "2022-09-04T14:36:16.564480Z",
"updated_at": "2022-09-04T14:36:16.564500Z",
"structure_string": "Cd2 C2 O6\n1.0\n5.090827 0.655234 6.046912\n2.654409 4.393173 6.046912\n1.005256 0.655234 7.840353\nCd C O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500002 0.499999 0.499999 Cd\n0.250001 0.249999 0.250000 C\n0.750003 0.749998 0.749999 C\n0.250002 0.749999 0.749999 O\n0.750001 0.249999 0.249999 O\n0.250001 0.749999 0.249999 O\n0.250002 0.249999 0.749999 O\n0.750002 0.249998 0.749999 O\n0.750002 0.749999 0.249999 O\n",
"nsites": 10,
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],
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"density": 4.427349969437811,
"density_atomic": 0.07731742310182892,
"volume": 129.33695406311924,
"volume_molar": 7.78885342837758,
"formula_full": "Cd2 C2 O6",
"formula_reduced": "CdCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.70163205,
"spacegroup": 166
}
]
}