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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=3463",
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"results": [
{
"id": "jvasp-97532",
"created_at": "2022-09-04T14:35:44.359429Z",
"updated_at": "2022-09-04T14:35:44.359453Z",
"structure_string": "Ba4 Zn2 H12 O12\n1.0\n6.557615 0.000000 -0.597324\n0.000000 5.737722 0.000000\n-0.918860 0.000000 9.848841\nBa Zn H O\n4 2 12 12\ndirect\n0.043701 0.502808 0.280714 Ba\n0.543700 -0.002809 0.780715 Ba\n-0.043701 0.497191 0.719285 Ba\n0.456299 0.002809 0.219286 Ba\n0.500000 0.500000 0.000000 Zn\n-0.000000 0.000000 0.500000 Zn\n0.754351 0.813031 0.106076 H\n0.254352 0.686968 0.606076 H\n0.245648 0.186969 0.893924 H\n0.037705 0.783882 0.988672 H\n0.537705 0.716117 0.488673 H\n0.745648 0.313031 0.393925 H\n0.462294 0.283882 0.511328 H\n-0.135091 0.288473 -0.002441 H\n0.364909 0.211527 0.497559 H\n0.135091 0.711526 0.002441 H\n0.635091 0.788473 0.502441 H\n-0.037705 0.216117 0.011328 H\n0.846330 0.290023 0.479987 O\n0.346330 0.209977 -0.020013 O\n0.581725 0.484198 0.774593 O\n0.081725 0.015802 0.274593 O\n0.418275 0.515802 0.225408 O\n0.629925 0.417398 0.216937 O\n0.129926 0.082601 0.716937 O\n0.870074 0.917398 0.283063 O\n0.370074 0.582601 0.783063 O\n0.653669 0.790023 0.020013 O\n-0.081725 -0.015802 0.725407 O\n0.153670 0.709977 0.520013 O\n",
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"elements": [
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"Zn",
"H",
"O"
],
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"density_atomic": 0.08165019288917297,
"volume": 367.42105484943784,
"volume_molar": 7.375537701636651,
"formula_full": "Ba4 Zn2 H12 O12",
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{
"id": "jvasp-40945",
"created_at": "2022-09-04T14:37:36.806996Z",
"updated_at": "2022-09-04T14:37:36.807021Z",
"structure_string": "K1 Na2 Bi1\n1.0\n-0.000000 3.938570 3.938570\n3.938570 0.000000 3.938570\n3.938570 3.938570 -0.000000\nK Na Bi\n1 2 1\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Bi\n",
"nsites": 4,
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"elements": [
"K",
"Na",
"Bi"
],
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"density": 3.9961036794887255,
"density_atomic": 0.03273514658266055,
"volume": 122.19282384758759,
"volume_molar": 18.396559626801434,
"formula_full": "K1 Na2 Bi1",
"formula_reduced": "KNa2Bi",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-107724",
"created_at": "2022-09-04T14:38:48.149540Z",
"updated_at": "2022-09-04T14:38:48.149568Z",
"structure_string": "Zn4 Fe1 S5\n1.0\n3.800460 0.002022 15.360699\n1.873715 3.306463 15.360699\n0.003468 0.002022 15.823860\nZn Fe S\n4 1 5\ndirect\n0.000341 0.000341 0.000341 Zn\n0.600028 0.600027 0.600029 Zn\n0.199726 0.199726 0.199726 Zn\n0.799407 0.799405 0.799409 Zn\n0.400393 0.400393 0.400394 Fe\n0.950268 0.950266 0.950270 S\n0.549985 0.549984 0.549986 S\n0.149694 0.149694 0.149694 S\n0.749254 0.749252 0.749255 S\n0.350905 0.350904 0.350906 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"S"
],
"chemical_system": "Fe-S-Zn",
"density": 3.9960878151921464,
"density_atomic": 0.05036563651508002,
"volume": 198.5480715012088,
"volume_molar": 11.956844342068239,
"formula_full": "Zn4 Fe1 S5",
"formula_reduced": "Zn4FeS5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.7153807099999999,
"spacegroup": 160
},
{
"id": "jvasp-98086",
"created_at": "2022-09-04T14:35:45.052269Z",
"updated_at": "2022-09-04T14:35:45.052297Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n5.448050 0.003106 -0.459791\n-0.095689 7.084608 -1.104709\n0.024422 0.025087 14.759913\nBa Na Ca Ti Si S O\n4 2 1 3 4 2 26\ndirect\n0.415060 0.167827 0.618901 Ba\n0.933045 0.704918 0.705194 Ba\n0.001518 0.996448 0.016279 Ba\n0.483234 0.458242 0.930332 Ba\n0.708850 0.577144 0.317726 Na\n0.207903 0.317827 0.318120 Na\n0.209770 0.856863 0.317493 Ca\n0.391019 0.643591 0.520381 Ti\n0.709211 0.093660 0.318054 Ti\n0.025519 0.520693 0.114877 Ti\n0.529373 0.241088 0.128412 Si\n0.885816 0.922871 0.508026 Si\n0.530708 0.804939 0.125376 Si\n0.887422 0.358462 0.509195 Si\n0.953091 0.283132 0.795009 S\n0.462878 0.880151 0.840528 S\n0.247871 0.785142 0.872329 O\n0.168290 0.377799 0.763172 O\n0.546625 0.838391 0.235861 O\n0.967334 0.051335 0.242995 O\n0.271880 0.696922 0.078779 O\n0.546153 0.273679 0.238897 O\n0.368960 0.611867 0.403810 O\n0.439578 0.850921 0.737388 O\n0.692385 0.785237 0.872113 O\n0.870843 0.889355 0.397665 O\n0.451174 0.096092 0.393233 O\n0.762292 0.323091 0.081790 O\n0.047602 0.562740 0.231423 O\n0.976187 0.312747 0.898191 O\n0.870492 0.324090 0.398571 O\n0.654220 0.841368 0.555408 O\n0.143267 0.841865 0.553749 O\n0.273073 0.322291 0.082551 O\n0.763649 0.695940 0.076947 O\n0.653147 0.467521 0.556715 O\n0.145114 0.466793 0.555805 O\n0.471634 0.081469 0.879648 O\n0.943911 0.081757 0.756123 O\n0.899998 0.153545 0.551020 O\n0.723819 0.378245 0.763298 O\n0.516876 0.010869 0.084514 O\n",
"nsites": 42,
"nelements": 7,
"elements": [
"Ba",
"Na",
"Ca",
"Ti",
"Si",
"S",
"O"
],
"chemical_system": "Ba-Ca-Na-O-S-Si-Ti",
"density": 3.9957652648864115,
"density_atomic": 0.07369342661798843,
"volume": 569.9287158638906,
"volume_molar": 8.171883214519987,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
"formula_anonymous": "AB2C2D3E4F4G26",
"energy_above_hull": 2.642633873809524,
"spacegroup": 1
},
{
"id": "jvasp-115920",
"created_at": "2022-09-04T14:38:40.236505Z",
"updated_at": "2022-09-04T14:38:40.236523Z",
"structure_string": "Rb1 Pd1 Cl1\n1.0\n4.494613 -0.886180 0.000000\n-1.153995 5.941931 0.000000\n0.000000 0.000000 3.678667\nRb Pd Cl\n1 1 1\ndirect\n0.108811 0.442541 0.000000 Rb\n-0.169277 -0.113220 0.000000 Pd\n0.388271 0.002241 0.000000 Cl\n",
"nsites": 3,
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"elements": [
"Rb",
"Pd",
"Cl"
],
"chemical_system": "Cl-Pd-Rb",
"density": 3.99551518195209,
"density_atomic": 0.03175174211062993,
"volume": 94.48300472923192,
"volume_molar": 18.966331796906008,
"formula_full": "Rb1 Pd1 Cl1",
"formula_reduced": "RbPdCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.1638780916666667,
"spacegroup": 38
},
{
"id": "jvasp-13751",
"created_at": "2022-09-04T14:37:04.401235Z",
"updated_at": "2022-09-04T14:37:04.401260Z",
"structure_string": "Nd1 Al4\n1.0\n3.987604 0.000000 -1.580480\n-0.626420 3.938094 -1.580480\n0.246441 0.288740 6.442447\nNd Al\n1 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.611468 0.611468 0.222936 Al\n0.250000 0.749999 0.500000 Al\n0.749999 0.250000 0.500000 Al\n0.388531 0.388531 0.777064 Al\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Nd",
"Al"
],
"chemical_system": "Al-Nd",
"density": 3.995227538479708,
"density_atomic": 0.04770591011088369,
"volume": 104.80881694486933,
"volume_molar": 12.623468970621527,
"formula_full": "Nd1 Al4",
"formula_reduced": "NdAl4",
"formula_anonymous": "AB4",
"energy_above_hull": 1.71856054,
"spacegroup": 139
},
{
"id": "jvasp-20470",
"created_at": "2022-09-04T14:37:43.920758Z",
"updated_at": "2022-09-04T14:37:43.920788Z",
"structure_string": "Nd1 Al4\n1.0\n3.987604 0.000000 -1.580480\n-0.626420 3.938094 -1.580480\n0.246441 0.288740 6.442447\nNd Al\n1 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.611468 0.611468 0.222936 Al\n0.250000 0.749999 0.500000 Al\n0.749999 0.250000 0.500000 Al\n0.388531 0.388531 0.777064 Al\n",
"nsites": 5,
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"elements": [
"Nd",
"Al"
],
"chemical_system": "Al-Nd",
"density": 3.995227538479708,
"density_atomic": 0.04770591011088369,
"volume": 104.80881694486933,
"volume_molar": 12.623468970621527,
"formula_full": "Nd1 Al4",
"formula_reduced": "NdAl4",
"formula_anonymous": "AB4",
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"spacegroup": 139
},
{
"id": "jvasp-96946",
"created_at": "2022-09-04T14:36:31.062046Z",
"updated_at": "2022-09-04T14:36:31.062072Z",
"structure_string": "Ba4 Li8 Ti24 O56\n1.0\n10.093503 0.004226 0.000000\n-3.706096 9.388486 -0.000000\n0.000000 0.000000 11.619882\nBa Li Ti O\n4 8 24 56\ndirect\n0.855088 0.855089 0.379551 Ba\n0.355088 0.355089 0.120449 Ba\n0.644911 0.644912 0.879551 Ba\n0.144911 0.144912 0.620449 Ba\n0.065546 0.444796 0.620732 Li\n0.565546 0.944796 0.879267 Li\n0.944795 0.565547 0.879267 Li\n0.055204 0.434454 0.120732 Li\n0.444795 0.065547 0.620732 Li\n0.934453 0.555205 0.379268 Li\n0.434453 0.055205 0.120732 Li\n0.555204 0.934454 0.379268 Li\n0.493844 0.274920 0.386040 Ti\n0.737536 0.262464 0.000000 Ti\n0.518933 0.740882 0.142946 Ti\n0.742911 0.242912 0.250000 Ti\n0.225080 0.006156 0.886040 Ti\n0.240881 0.018933 0.357054 Ti\n0.762464 0.237537 0.500000 Ti\n0.006156 0.225080 0.886040 Ti\n0.759118 0.981067 0.642946 Ti\n0.274920 0.493844 0.386040 Ti\n0.774920 0.993845 0.113960 Ti\n0.506156 0.725080 0.613960 Ti\n0.237536 0.762464 0.500000 Ti\n0.481067 0.259119 0.857054 Ti\n0.018933 0.240881 0.357054 Ti\n0.242911 0.742912 0.250000 Ti\n0.981066 0.759119 0.642946 Ti\n0.725080 0.506156 0.613960 Ti\n0.262464 0.737537 0.000000 Ti\n0.259119 0.481067 0.857054 Ti\n0.257088 0.757089 0.750000 Ti\n0.740881 0.518934 0.142946 Ti\n0.993844 0.774921 0.113960 Ti\n0.757088 0.257089 0.750000 Ti\n0.869673 0.133737 0.751534 O\n0.121234 0.651677 0.627768 O\n0.369673 0.633737 0.748466 O\n0.859089 0.629746 0.740951 O\n0.145559 0.623905 0.378011 O\n0.136556 0.364750 0.980918 O\n0.096016 0.096016 0.869905 O\n0.403984 0.403985 0.369905 O\n0.866124 0.133876 0.000000 O\n0.354441 0.876096 0.878011 O\n0.876095 0.354441 0.878011 O\n0.126992 0.873008 0.500000 O\n0.097485 0.097485 0.372632 O\n0.363444 0.135250 0.480918 O\n0.854441 0.376096 0.621988 O\n0.870254 0.640911 0.240951 O\n0.402514 0.402515 0.872632 O\n0.133875 0.866125 0.000000 O\n0.366263 0.630328 0.251534 O\n0.902514 0.902515 0.627367 O\n0.370255 0.140911 0.259049 O\n0.130327 0.866264 0.248466 O\n0.878766 0.348324 0.372232 O\n0.636556 0.864751 0.519082 O\n0.378766 0.848324 0.127768 O\n0.373008 0.626992 0.000000 O\n0.635250 0.863445 0.019082 O\n0.376095 0.854441 0.621988 O\n0.864750 0.636557 0.519082 O\n0.348323 0.878767 0.372232 O\n0.597485 0.597486 0.127368 O\n0.633875 0.366125 0.500000 O\n0.151676 0.621234 0.872232 O\n0.629745 0.859090 0.740951 O\n0.364750 0.136556 0.980918 O\n0.633736 0.369673 0.748466 O\n0.645559 0.123905 0.121988 O\n0.596015 0.596016 0.630094 O\n0.129745 0.359090 0.759049 O\n0.903984 0.903985 0.130094 O\n0.135250 0.363444 0.480918 O\n0.133736 0.869673 0.751534 O\n0.866264 0.130328 0.248466 O\n0.630327 0.366264 0.251534 O\n0.366124 0.633876 0.500000 O\n0.140910 0.370255 0.259049 O\n0.640910 0.870255 0.240951 O\n0.863444 0.635251 0.019082 O\n0.873008 0.126992 0.500000 O\n0.123904 0.645559 0.121988 O\n0.626992 0.373008 0.000000 O\n0.651676 0.121234 0.627768 O\n0.621234 0.151677 0.872232 O\n0.359089 0.129746 0.759049 O\n0.848323 0.378767 0.127768 O\n0.623904 0.145559 0.378011 O\n",
"nsites": 92,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Ba-Li-O-Ti",
"density": 3.995030944866036,
"density_atomic": 0.08353661203528248,
"volume": 1101.3135170138685,
"volume_molar": 7.208983717769752,
"formula_full": "Ba4 Li8 Ti24 O56",
"formula_reduced": "BaLi2Ti6O14",
"formula_anonymous": "AB2C6D14",
"energy_above_hull": 3.0641206508695653,
"spacegroup": 64
},
{
"id": "jvasp-122674",
"created_at": "2022-09-04T14:38:52.155394Z",
"updated_at": "2022-09-04T14:38:52.155414Z",
"structure_string": "K1 Ga3\n1.0\n5.663885 -0.654142 -0.772078\n-3.313961 4.639521 0.772078\n-0.962129 0.567306 4.445723\nK Ga\n1 3\ndirect\n0.063445 0.936556 0.929587 K\n0.427705 0.572296 0.312361 Ga\n0.812443 0.187559 0.182495 Ga\n0.696410 0.303592 0.575555 Ga\n",
"nsites": 4,
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"elements": [
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"Ga"
],
"chemical_system": "Ga-K",
"density": 3.9948899930469643,
"density_atomic": 0.03876110928367627,
"volume": 103.19622100403993,
"volume_molar": 15.536554219659925,
"formula_full": "K1 Ga3",
"formula_reduced": "KGa3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0234774999999999,
"spacegroup": 8
},
{
"id": "jvasp-3003",
"created_at": "2022-09-04T14:36:41.332426Z",
"updated_at": "2022-09-04T14:36:41.332452Z",
"structure_string": "Ca1 Zn2 P2\n1.0\n2.023751 -3.505240 0.000000\n2.023751 3.505240 0.000000\n0.000000 0.000000 6.821943\nCa Zn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.635146 Zn\n0.666667 0.333333 0.364853 Zn\n0.666667 0.333333 0.740273 P\n0.333333 0.666667 0.259727 P\n",
"nsites": 5,
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"elements": [
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"Zn",
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],
"chemical_system": "Ca-P-Zn",
"density": 3.994848773741128,
"density_atomic": 0.05166031939693593,
"volume": 96.78608375573766,
"volume_molar": 11.657188399724033,
"formula_full": "Ca1 Zn2 P2",
"formula_reduced": "Ca(ZnP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.349030444,
"spacegroup": 164
},
{
"id": "jvasp-92176",
"created_at": "2022-09-04T14:35:47.749073Z",
"updated_at": "2022-09-04T14:35:47.749097Z",
"structure_string": "K1 Zn4 P3\n1.0\n-2.029804 -3.515724 -0.000000\n2.029804 -3.515724 -0.000000\n-0.000000 -2.343816 11.465481\nK Zn P\n1 4 3\ndirect\n0.500000 0.500000 0.500000 K\n0.303136 0.303136 0.090590 Zn\n0.696864 0.696864 0.909410 Zn\n0.087778 0.087778 0.736667 Zn\n0.912221 0.912221 0.263333 Zn\n0.233736 0.233736 0.298794 P\n0.766264 0.766264 0.701206 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 8,
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],
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"density": 3.994609804520928,
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"volume": 163.64063358541515,
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"formula_full": "K1 Zn4 P3",
"formula_reduced": "KZn4P3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.219172775,
"spacegroup": 166
},
{
"id": "jvasp-12044",
"created_at": "2022-09-04T14:38:09.297638Z",
"updated_at": "2022-09-04T14:38:09.297648Z",
"structure_string": "Cr4 H4 O8\n1.0\n2.557479 -0.000030 4.075318\n-0.029903 6.030124 18.282447\n-0.014930 -0.000027 9.141231\nCr H O\n4 4 8\ndirect\n0.011738 0.000209 0.992496 Cr\n0.011737 0.249790 0.993333 Cr\n0.988264 0.500209 0.006668 Cr\n0.988264 0.749790 0.007506 Cr\n0.489947 0.250666 0.484882 H\n0.510054 0.499333 0.515120 H\n0.510057 0.750664 0.512458 H\n0.489946 0.999334 0.487545 H\n0.596926 0.001276 0.590691 O\n0.410812 0.251776 0.403657 O\n0.596928 0.248715 0.595814 O\n0.403074 0.501284 0.404188 O\n0.589190 0.498223 0.596345 O\n0.403075 0.748723 0.409311 O\n0.589191 0.751768 0.589255 O\n0.410811 0.998231 0.410747 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.994540362364856,
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"volume": 141.34345760710738,
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"formula_full": "Cr4 H4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 14
}
]
}