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{
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"results": [
{
"id": "jvasp-45852",
"created_at": "2022-09-04T14:35:59.989913Z",
"updated_at": "2022-09-04T14:35:59.989938Z",
"structure_string": "Li2 Nb2 Fe3 O10\n1.0\n5.141026 -0.082165 0.091796\n0.997517 4.968000 0.079154\n2.614293 1.817765 7.428868\nLi Nb Fe O\n2 2 3 10\ndirect\n0.635232 0.485029 0.579466 Li\n0.429709 0.415140 0.245505 Li\n0.937553 0.055059 0.311701 Nb\n0.063331 0.897958 0.677715 Nb\n0.490901 0.005533 0.986588 Fe\n0.989178 0.676473 0.098366 Fe\n0.991397 0.308192 0.896566 Fe\n0.782166 0.838955 0.555040 O\n0.773590 0.650989 0.953011 O\n0.750883 0.020416 0.139141 O\n0.215732 0.925073 0.871829 O\n0.759991 0.194287 0.767223 O\n0.225598 0.111960 0.440097 O\n0.229080 0.770025 0.207491 O\n0.766487 0.432407 0.315993 O\n0.211282 0.318223 0.077073 O\n0.234954 0.530610 0.678053 O\n",
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"elements": [
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"density_atomic": 0.09015494208935017,
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"volume_molar": 6.67976776473509,
"formula_full": "Li2 Nb2 Fe3 O10",
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"spacegroup": 1
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{
"id": "jvasp-86936",
"created_at": "2022-09-04T14:36:19.737164Z",
"updated_at": "2022-09-04T14:36:19.737188Z",
"structure_string": "K2 La2 Ti3 O10\n1.0\n3.867973 -0.000000 -0.498613\n-0.064275 3.867439 -0.498613\n-0.013555 -0.013782 15.147000\nK La Ti O\n2 2 3 10\ndirect\n0.707970 0.707972 0.415942 K\n0.292029 0.292029 0.584059 K\n0.571784 0.571785 0.143570 La\n0.428215 0.428215 0.856430 La\n0.000000 0.000000 0.000000 Ti\n0.859048 0.859050 0.718099 Ti\n0.140951 0.140951 0.281901 Ti\n0.064704 0.064704 0.129408 O\n0.799840 0.799842 0.599683 O\n0.935295 0.935297 0.870593 O\n0.627390 0.127390 0.254780 O\n0.127389 0.627390 0.254780 O\n0.372610 0.872611 0.745220 O\n0.872610 0.372610 0.745220 O\n0.200159 0.200159 0.400318 O\n0.500000 0.000000 0.000000 O\n-0.000001 0.500000 0.000000 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "K-La-O-Ti",
"density": 4.835036863551324,
"density_atomic": 0.07504422798260814,
"volume": 226.53307865249585,
"volume_molar": 8.024788743773417,
"formula_full": "K2 La2 Ti3 O10",
"formula_reduced": "K2La2Ti3O10",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 2.5705144705882352,
"spacegroup": 139
},
{
"id": "jvasp-95309",
"created_at": "2022-09-04T14:36:18.487505Z",
"updated_at": "2022-09-04T14:36:18.487540Z",
"structure_string": "Li2 Ca2 Ta3 O10\n1.0\n3.937092 0.000000 -0.570279\n-0.082603 3.936225 -0.570279\n-0.067081 -0.068503 13.412470\nLi Ca Ta O\n2 2 3 10\ndirect\n0.750000 0.250000 0.500000 Li\n0.250001 0.749999 0.500000 Li\n0.584853 0.584852 0.169704 Ca\n0.415148 0.415148 0.830295 Ca\n0.844167 0.844166 0.688332 Ta\n0.000000 0.000000 0.000000 Ta\n0.155833 0.155833 0.311668 Ta\n0.500000 -0.000000 -0.000000 O\n0.000000 0.499999 -0.000000 O\n0.075465 0.075465 0.150931 O\n0.645339 0.145339 0.290680 O\n0.145340 0.645339 0.290680 O\n0.228142 0.228142 0.456283 O\n0.771859 0.771858 0.543717 O\n0.854661 0.354661 0.709320 O\n0.354661 0.854660 0.709320 O\n0.924536 0.924535 0.849069 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Ta",
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],
"chemical_system": "Ca-Li-O-Ta",
"density": 6.375563939941951,
"density_atomic": 0.08190829364888629,
"volume": 207.54918998646664,
"volume_molar": 7.35229668660285,
"formula_full": "Li2 Ca2 Ta3 O10",
"formula_reduced": "Li2Ca2Ta3O10",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 3.1211896141176467,
"spacegroup": 139
},
{
"id": "jvasp-86927",
"created_at": "2022-09-04T14:36:18.647560Z",
"updated_at": "2022-09-04T14:36:18.647591Z",
"structure_string": "Na2 La2 Ti3 O10\n1.0\n3.828379 -0.000000 -0.510018\n-0.067945 3.827776 -0.510018\n0.000341 0.000347 14.626147\nNa La Ti O\n2 2 3 10\ndirect\n0.288724 0.288725 0.577448 Na\n0.711277 0.711277 0.422552 Na\n0.424854 0.424854 0.849707 La\n0.575148 0.575147 0.150293 La\n0.000000 0.000000 0.000000 Ti\n0.148220 0.148220 0.296439 Ti\n0.851781 0.851781 0.703561 Ti\n0.500000 0.000000 -0.000000 O\n0.866486 0.366487 0.732973 O\n0.000001 0.500000 -0.000000 O\n0.209314 0.209314 0.418628 O\n0.790688 0.790688 0.581372 O\n0.633515 0.133515 0.267027 O\n0.133515 0.633515 0.267028 O\n0.366487 0.866487 0.732973 O\n0.067506 0.067506 0.135011 O\n0.932496 0.932496 0.864989 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "La-Na-O-Ti",
"density": 4.860595038936633,
"density_atomic": 0.07931490362914959,
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"formula_full": "Na2 La2 Ti3 O10",
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"formula_anonymous": "A2B2C3D10",
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"spacegroup": 139
},
{
"id": "jvasp-10939",
"created_at": "2022-09-04T14:37:07.261614Z",
"updated_at": "2022-09-04T14:37:07.261642Z",
"structure_string": "Ca3 Mn2 Ga2 O10\n1.0\n5.342267 -0.027068 0.010486\n-0.075295 5.621336 0.007361\n-2.513770 -2.605527 6.944345\nCa Mn Ga O\n3 2 2 10\ndirect\n0.399431 0.875620 0.811208 Ca\n0.102038 0.566393 0.218457 Ca\n0.886335 0.428981 0.770354 Ca\n0.989277 -0.001589 0.012811 Mn\n0.493365 0.486180 0.009990 Mn\n0.296205 0.169408 0.494465 Ga\n0.780585 0.838693 0.489823 Ga\n0.198877 0.229948 0.957531 O\n0.228141 0.762853 0.024689 O\n0.083337 0.195537 0.267397 O\n0.810292 0.805188 0.725938 O\n0.142619 0.869590 0.504948 O\n0.320997 0.433710 0.720822 O\n0.713234 0.244940 0.957772 O\n0.637822 0.133237 0.491998 O\n0.583841 0.562901 0.272141 O\n0.748763 0.742636 0.031539 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O",
"density": 4.211746268648471,
"density_atomic": 0.08142447696071727,
"volume": 208.78242801856186,
"volume_molar": 7.395983351425573,
"formula_full": "Ca3 Mn2 Ga2 O10",
"formula_reduced": "Ca3Mn2(GaO5)2",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 2.1002279642799184,
"spacegroup": 1
},
{
"id": "jvasp-57503",
"created_at": "2022-09-04T14:37:10.339498Z",
"updated_at": "2022-09-04T14:37:10.339518Z",
"structure_string": "Co3 C2 Se2 O10\n1.0\n5.608147 -0.065497 -0.053364\n-1.885562 5.282485 0.040607\n-2.718128 -1.980386 6.903826\nCo C Se O\n3 2 2 10\ndirect\n0.988829 0.190034 0.178854 Co\n0.011172 0.809966 0.821148 Co\n0.500001 0.500000 0.000001 Co\n0.108937 0.457760 0.566628 C\n0.891064 0.542241 0.433374 C\n0.574932 0.157781 0.732698 Se\n0.425070 0.842219 0.267304 Se\n0.727912 0.501043 0.846058 O\n0.803472 0.447403 0.250951 O\n0.272089 0.498957 0.153943 O\n0.816718 0.057782 0.874595 O\n0.183284 0.942218 0.125407 O\n0.344919 0.118153 0.845973 O\n0.196530 0.552597 0.749051 O\n0.818820 0.695754 0.514738 O\n0.181181 0.304246 0.485263 O\n0.655083 0.881847 0.154028 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"C",
"Se",
"O"
],
"chemical_system": "C-Co-O-Se",
"density": 4.239790458583822,
"density_atomic": 0.08367556972014223,
"volume": 203.16563193841978,
"volume_molar": 7.197011959573621,
"formula_full": "Co3 C2 Se2 O10",
"formula_reduced": "Co3C2(SeO5)2",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 3.54305555490196,
"spacegroup": 12
},
{
"id": "jvasp-40985",
"created_at": "2022-09-04T14:38:35.958617Z",
"updated_at": "2022-09-04T14:38:35.958645Z",
"structure_string": "Cu3 Mo2 H2 O10\n1.0\n5.384636 -0.014453 -0.005247\n-0.738068 5.578235 0.000224\n-2.155794 -2.031258 6.971798\nCu Mo H O\n3 2 2 10\ndirect\n0.227664 0.088544 0.191242 Cu\n0.772337 0.911456 0.808757 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.682051 0.724223 0.307636 Mo\n0.317950 0.275778 0.692363 Mo\n0.767214 0.172458 0.136771 H\n0.232786 0.827543 0.863228 H\n0.029679 0.295622 0.765732 O\n0.427730 0.997520 0.732233 O\n0.769622 0.739134 0.554125 O\n0.230379 0.260866 0.445874 O\n0.429179 0.459437 0.168626 O\n0.970321 0.704379 0.234268 O\n0.570822 0.540564 0.831373 O\n0.888486 0.177715 0.059865 O\n0.572271 0.002481 0.267766 O\n0.111514 0.822286 0.940135 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 4.320834976221787,
"density_atomic": 0.08123578528633423,
"volume": 209.26738062640234,
"volume_molar": 7.413162485933482,
"formula_full": "Cu3 Mo2 H2 O10",
"formula_reduced": "Cu3Mo2(HO5)2",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 2.8622316558823524,
"spacegroup": 2
},
{
"id": "jvasp-48251",
"created_at": "2022-09-04T14:36:03.080211Z",
"updated_at": "2022-09-04T14:36:03.080245Z",
"structure_string": "Li2 Ti2 V3 O10\n1.0\n4.987602 0.006061 0.009087\n0.985969 5.002195 0.020025\n1.765634 1.587034 7.338505\nLi Ti V O\n2 2 3 10\ndirect\n0.534251 0.772589 0.399918 Li\n0.465747 0.227408 0.600084 Li\n0.005914 0.873399 0.684834 Ti\n0.994085 0.126598 0.315167 Ti\n0.500000 -0.000000 0.000000 V\n0.959778 0.315055 0.896033 V\n0.040221 0.684942 0.103968 V\n0.226870 0.324438 0.060149 O\n0.725575 0.199755 0.778684 O\n0.818759 0.480255 0.313753 O\n0.181240 0.519743 0.686248 O\n0.768892 0.923981 0.514076 O\n0.773128 0.675559 0.939852 O\n0.231107 0.076016 0.485926 O\n0.215477 0.954089 0.866554 O\n0.274424 0.800243 0.221318 O\n0.784522 0.045908 0.133448 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Li-O-Ti-V",
"density": 3.8369407390464865,
"density_atomic": 0.09298770646032127,
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"volume_molar": 6.476276261926843,
"formula_full": "Li2 Ti2 V3 O10",
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},
{
"id": "jvasp-9763",
"created_at": "2022-09-04T14:38:09.343200Z",
"updated_at": "2022-09-04T14:38:09.343226Z",
"structure_string": "Na2 Nd2 Ti3 O10\n1.0\n3.807181 -0.000000 -0.509190\n-0.068101 3.806572 -0.509190\n0.011023 0.011222 14.570047\nNa Nd Ti O\n2 2 3 10\ndirect\n0.288434 0.288434 0.576869 Na\n0.711565 0.711565 0.423131 Na\n0.424946 0.424946 0.849893 Nd\n0.575053 0.575053 0.150107 Nd\n0.000000 0.000000 0.000000 Ti\n0.147108 0.147108 0.294217 Ti\n0.852891 0.852891 0.705783 Ti\n0.500000 0.000000 -0.000000 O\n0.868017 0.368017 0.736034 O\n0.000000 0.500000 -0.000000 O\n0.208636 0.208636 0.417272 O\n0.791364 0.791363 0.582728 O\n0.631982 0.131982 0.263966 O\n0.131983 0.631982 0.263966 O\n0.368017 0.868016 0.736034 O\n0.067487 0.067487 0.134976 O\n0.932512 0.932511 0.865024 O\n",
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"volume": 211.19712674463398,
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"formula_full": "Na2 Nd2 Ti3 O10",
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},
{
"id": "jvasp-12331",
"created_at": "2022-09-04T14:38:15.527761Z",
"updated_at": "2022-09-04T14:38:15.527789Z",
"structure_string": "K4 Pb4 O6\n1.0\n6.888546 -0.000000 -2.435469\n-3.444272 5.965656 -2.435469\n0.000000 -0.000000 7.306406\nK Pb O\n4 4 6\ndirect\n0.446387 0.500000 0.000000 K\n0.053613 0.053613 0.053613 K\n0.000000 0.446387 0.500000 K\n0.500000 0.000000 0.446387 K\n0.500000 0.000000 0.978738 Pb\n0.000001 0.978739 0.500001 Pb\n0.521263 0.521262 0.521263 Pb\n0.978739 0.500000 0.000000 Pb\n0.750001 0.956319 0.206319 O\n0.250001 0.543682 0.293682 O\n0.956320 0.206319 0.750000 O\n0.206319 0.750001 0.956320 O\n0.293682 0.250000 0.543682 O\n0.543682 0.293681 0.250000 O\n",
"nsites": 14,
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],
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"density_atomic": 0.046627106397584675,
"volume": 300.25453178722694,
"volume_molar": 12.915536101789822,
"formula_full": "K4 Pb4 O6",
"formula_reduced": "K2Pb2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 199
},
{
"id": "jvasp-17799",
"created_at": "2022-09-04T14:38:09.264714Z",
"updated_at": "2022-09-04T14:38:09.264739Z",
"structure_string": "In2 Ni3 S2\n1.0\n4.715493 -0.019030 2.839566\n1.595500 4.437412 2.839566\n-0.027181 -0.019030 5.504387\nIn Ni S\n2 3 2\ndirect\n0.500000 0.500000 0.500001 In\n0.000000 0.000000 0.000000 In\n0.500000 -0.000000 0.000001 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.500000 Ni\n0.722444 0.722444 0.722446 S\n0.277556 0.277556 0.277557 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.734163925720975,
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"volume": 115.85669416415745,
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"formula_full": "In2 Ni3 S2",
"formula_reduced": "In2Ni3S2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 166
},
{
"id": "jvasp-17206",
"created_at": "2022-09-04T14:38:15.133287Z",
"updated_at": "2022-09-04T14:38:15.133300Z",
"structure_string": "Sm2 Mo2 C3\n1.0\n3.310803 -0.000000 -1.003513\n-0.475750 5.579537 -1.569601\n-0.007468 0.013873 5.938640\nSm Mo C\n2 2 3\ndirect\n0.389305 0.175184 0.778613 Sm\n0.610693 0.824816 0.221387 Sm\n0.152385 0.381578 0.304771 Mo\n0.847613 0.618422 0.695230 Mo\n-0.000000 0.500000 0.000000 C\n0.275246 0.733766 0.550492 C\n0.724753 0.266234 0.449508 C\n",
"nsites": 7,
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"elements": [
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],
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"density": 7.999043602582031,
"density_atomic": 0.0637871907054858,
"volume": 109.73990110835825,
"volume_molar": 9.440987592328764,
"formula_full": "Sm2 Mo2 C3",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 12
}
]
}