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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=3576",
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"results": [
{
"id": "jvasp-62163",
"created_at": "2022-09-04T14:36:05.475487Z",
"updated_at": "2022-09-04T14:36:05.475506Z",
"structure_string": "Rb14 Nb2 As8\n1.0\n8.550154 0.000000 0.000000\n0.000000 9.541474 0.000000\n0.000000 0.000000 10.565688\nRb Nb As\n14 2 8\ndirect\n0.131343 0.036474 0.000000 Rb\n0.296711 0.832238 0.287686 Rb\n0.796711 0.167761 0.212314 Rb\n0.296711 0.832238 0.712314 Rb\n0.121780 0.465165 0.291509 Rb\n0.621779 0.534835 0.208491 Rb\n0.621779 0.534835 0.791509 Rb\n0.796711 0.167761 0.787686 Rb\n0.840072 0.657700 0.500000 Rb\n0.340072 0.342300 0.000000 Rb\n0.101799 0.090036 0.500000 Rb\n0.601799 0.909964 0.000000 Rb\n0.631343 0.963525 0.500000 Rb\n0.121780 0.465165 0.708491 Rb\n-0.000572 0.677793 0.000000 Nb\n0.499428 0.322206 0.500000 Nb\n0.406401 0.192843 0.300304 As\n0.293116 0.685018 0.000000 As\n0.793115 0.314981 0.500000 As\n0.923357 0.421137 0.000000 As\n0.423358 0.578862 0.500000 As\n0.906400 0.807157 0.800304 As\n0.406401 0.192843 0.699696 As\n0.906400 0.807157 0.199696 As\n",
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"formula_full": "Rb14 Nb2 As8",
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"spacegroup": 31
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{
"id": "jvasp-97439",
"created_at": "2022-09-04T14:38:17.650273Z",
"updated_at": "2022-09-04T14:38:17.650283Z",
"structure_string": "Na6 Fe10 O18\n1.0\n5.250132 0.003284 -0.041156\n-0.063562 9.008226 0.926916\n0.005780 0.027811 9.055968\nNa Fe O\n6 10 18\ndirect\n0.725883 0.681529 0.840310 Na\n0.774117 0.159690 0.318471 Na\n0.274117 0.318471 0.159690 Na\n0.225883 0.840310 0.681529 Na\n0.750000 0.407375 0.592624 Na\n0.250000 0.592625 0.407376 Na\n0.250000 0.067066 0.932935 Fe\n0.750000 0.932934 0.067066 Fe\n0.280863 0.979590 0.299280 Fe\n0.219137 0.700721 0.020410 Fe\n0.719137 0.020410 0.700720 Fe\n0.224303 0.202050 0.564780 Fe\n0.275697 0.435221 0.797950 Fe\n0.775697 0.797950 0.435221 Fe\n0.724303 0.564779 0.202050 Fe\n0.780863 0.299279 0.979590 Fe\n0.667344 0.834033 0.624529 O\n0.078682 0.026656 0.134795 O\n0.421318 0.865205 0.973345 O\n0.921318 0.973344 0.865205 O\n0.578682 0.134795 0.026656 O\n0.332656 0.165967 0.375471 O\n0.167344 0.624529 0.834033 O\n0.832656 0.375471 0.165967 O\n0.875964 0.729827 0.085004 O\n0.368692 0.566360 0.165194 O\n0.868692 0.165193 0.566360 O\n0.631308 0.433640 0.834806 O\n0.375964 0.085004 0.729827 O\n0.124036 0.270173 0.914996 O\n0.624036 0.914996 0.270173 O\n0.750000 0.594430 0.405570 O\n0.131308 0.834807 0.433641 O\n0.250000 0.405570 0.594430 O\n",
"nsites": 34,
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"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 3.817680808510634,
"density_atomic": 0.0794086141326346,
"volume": 428.1651351226265,
"volume_molar": 7.583737388920226,
"formula_full": "Na6 Fe10 O18",
"formula_reduced": "Na3Fe5O9",
"formula_anonymous": "A3B5C9",
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"spacegroup": 15
},
{
"id": "jvasp-105624",
"created_at": "2022-09-04T14:36:14.072116Z",
"updated_at": "2022-09-04T14:36:14.072136Z",
"structure_string": "K2 Rb1 Au1 F6\n1.0\n5.745159 -0.000000 3.316970\n1.915053 5.416588 3.316970\n-0.000000 -0.000000 6.633938\nK Rb Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.773397 0.226603 0.226603 F\n0.226602 0.226603 0.773398 F\n0.226602 0.773398 0.773398 F\n0.226602 0.773398 0.226603 F\n0.773397 0.226603 0.773398 F\n0.773397 0.773398 0.226603 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 3.817659041939487,
"density_atomic": 0.0484396209352947,
"volume": 206.44257339168547,
"volume_molar": 12.432262358213604,
"formula_full": "K2 Rb1 Au1 F6",
"formula_reduced": "K2RbAuF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-9487",
"created_at": "2022-09-04T14:38:27.586209Z",
"updated_at": "2022-09-04T14:38:27.586230Z",
"structure_string": "Ti2 Zn2 Si2 O10\n1.0\n5.429903 -0.032013 0.007963\n-0.698068 5.384952 -0.006256\n-2.128784 -2.390304 6.590331\nTi Zn Si O\n2 2 2 10\ndirect\n0.006505 0.493682 0.506379 Ti\n0.991512 0.508617 0.006400 Ti\n0.822898 0.912522 0.355583 Zn\n0.410447 0.325306 0.855731 Zn\n0.325290 0.137402 0.230899 Si\n0.635331 0.827489 0.730797 Si\n0.272548 0.321893 0.086006 O\n0.135564 0.186960 0.371230 O\n0.684968 0.637967 0.871305 O\n0.820062 0.774928 0.586095 O\n0.324056 0.737585 0.584251 O\n0.696609 0.141287 0.866917 O\n0.639090 0.198920 0.367130 O\n0.235736 0.826055 0.084569 O\n0.069892 0.396490 0.731891 O\n0.894021 0.571918 0.231779 O\n",
"nsites": 16,
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"elements": [
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"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Ti-Zn",
"density": 3.8174596651642183,
"density_atomic": 0.08308433408136032,
"volume": 192.57541360723917,
"volume_molar": 7.248226547862586,
"formula_full": "Ti2 Zn2 Si2 O10",
"formula_reduced": "TiZnSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 9
},
{
"id": "jvasp-8255",
"created_at": "2022-09-04T14:37:08.073511Z",
"updated_at": "2022-09-04T14:37:08.073539Z",
"structure_string": "Ni1 S2\n1.0\n5.710947 -0.595870 -0.352922\n5.058579 2.716755 -0.352922\n5.058579 0.996206 2.552035\nNi S\n1 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.594682 0.594685 0.594683 S\n0.405316 0.405318 0.405317 S\n",
"nsites": 3,
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"elements": [
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"S"
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"density": 3.8171104960453786,
"density_atomic": 0.056146898827754095,
"volume": 53.431268024318086,
"volume_molar": 10.725687234257688,
"formula_full": "Ni1 S2",
"formula_reduced": "NiS2",
"formula_anonymous": "AB2",
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"spacegroup": 166
},
{
"id": "jvasp-4657",
"created_at": "2022-09-04T14:37:29.287184Z",
"updated_at": "2022-09-04T14:37:29.287213Z",
"structure_string": "Ga2 S2\n1.0\n3.515459 -0.014155 7.226723\n1.653271 3.102474 7.226723\n-0.023691 -0.014155 8.036381\nGa S\n2 2\ndirect\n0.947353 0.947347 0.947352 Ga\n0.052649 0.052649 0.052649 Ga\n0.234309 0.234307 0.234308 S\n0.765694 0.765689 0.765693 S\n",
"nsites": 4,
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"elements": [
"Ga",
"S"
],
"chemical_system": "Ga-S",
"density": 3.8170576268205894,
"density_atomic": 0.045166145961584685,
"volume": 88.56190659708122,
"volume_molar": 13.333306687539892,
"formula_full": "Ga2 S2",
"formula_reduced": "GaS",
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"spacegroup": 166
},
{
"id": "jvasp-117610",
"created_at": "2022-09-04T14:38:51.497786Z",
"updated_at": "2022-09-04T14:38:51.497808Z",
"structure_string": "Ba1 Y1 O1\n1.0\n3.753720 1.304591 0.000000\n1.307859 7.821160 0.000000\n0.000000 0.000000 3.811026\nBa Y O\n1 1 1\ndirect\n-0.007737 -0.115249 0.000000 Ba\n0.001126 0.386920 0.000000 Y\n0.283115 0.101671 0.000000 O\n",
"nsites": 3,
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"elements": [
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"Y",
"O"
],
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"density": 3.816885116666918,
"density_atomic": 0.02846749693147045,
"volume": 105.38334322901213,
"volume_molar": 21.154444222816796,
"formula_full": "Ba1 Y1 O1",
"formula_reduced": "BaYO",
"formula_anonymous": "ABC",
"energy_above_hull": 1.00307164,
"spacegroup": 25
},
{
"id": "jvasp-23038",
"created_at": "2022-09-04T14:38:29.590786Z",
"updated_at": "2022-09-04T14:38:29.590795Z",
"structure_string": "K8 Cd12 S16\n1.0\n6.702837 -0.000000 0.000000\n-0.000000 10.233200 0.000000\n0.000000 0.000000 13.794318\nK Cd S\n8 12 16\ndirect\n0.016629 0.250000 0.532083 K\n0.516629 0.750000 0.967918 K\n0.983372 0.750000 0.467917 K\n0.483372 0.250000 0.032083 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.784274 0.250000 0.797312 Cd\n0.284274 0.750000 0.702689 Cd\n0.715726 0.250000 0.297312 Cd\n0.840537 0.590941 0.750602 Cd\n0.340537 0.409059 0.749399 Cd\n0.215726 0.750000 0.202688 Cd\n0.659464 0.909059 0.250601 Cd\n0.159464 0.409059 0.249399 Cd\n0.659464 0.590941 0.250601 Cd\n0.840537 0.909059 0.750602 Cd\n0.340537 0.090941 0.749399 Cd\n0.159464 0.090941 0.249399 Cd\n0.636160 0.750000 0.640840 S\n0.863841 0.750000 0.140840 S\n0.575045 0.250000 0.641626 S\n0.075045 0.750000 0.858374 S\n0.424955 0.750000 0.358374 S\n0.924956 0.250000 0.141626 S\n0.120130 0.530723 0.632073 S\n0.379870 0.969277 0.132072 S\n0.879870 0.030723 0.367928 S\n0.879870 0.469277 0.367928 S\n0.379870 0.530723 0.132072 S\n0.120130 0.969277 0.632073 S\n0.620131 0.030723 0.867928 S\n0.136160 0.250000 0.859160 S\n0.620131 0.469277 0.867928 S\n0.363841 0.250000 0.359160 S\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.816715252186041,
"density_atomic": 0.038048027491608565,
"volume": 946.1725711783547,
"volume_molar": 15.827734463575476,
"formula_full": "K8 Cd12 S16",
"formula_reduced": "K2Cd3S4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-52944",
"created_at": "2022-09-04T14:36:41.134291Z",
"updated_at": "2022-09-04T14:36:41.134312Z",
"structure_string": "Li4 Mo1 O5\n1.0\n4.214876 0.000789 0.000276\n-2.106593 -4.585937 -0.001827\n-2.107175 0.001412 -4.585683\nLi Mo O\n4 1 5\ndirect\n0.811336 0.412551 0.215404 Li\n0.595696 0.785460 0.411226 Li\n0.399893 0.216752 0.588331 Li\n0.184225 0.589644 0.784121 Li\n0.952614 0.001099 0.999775 Mo\n0.291526 0.365578 0.186501 O\n0.104793 0.814379 0.364242 O\n0.927042 0.187814 0.635305 O\n0.740323 0.636619 0.813047 O\n0.518478 0.001103 0.999775 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.816591632382948,
"density_atomic": 0.11283229852377301,
"volume": 88.62710527777706,
"volume_molar": 5.337249031341123,
"formula_full": "Li4 Mo1 O5",
"formula_reduced": "Li4MoO5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 2.26233934,
"spacegroup": 79
},
{
"id": "jvasp-66413",
"created_at": "2022-09-04T14:35:46.261530Z",
"updated_at": "2022-09-04T14:35:46.261561Z",
"structure_string": "Ba1 Mg1 Sn1\n1.0\n0.000000 3.936334 3.936334\n3.936334 0.000000 3.936334\n3.936334 3.936334 -0.000000\nBa Mg Sn\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sn\n",
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"volume": 121.98482850696502,
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"spacegroup": 216
},
{
"id": "jvasp-11492",
"created_at": "2022-09-04T14:38:12.452688Z",
"updated_at": "2022-09-04T14:38:12.452715Z",
"structure_string": "Na4 Ni2 O4\n1.0\n2.845353 0.000000 0.000000\n-1.422677 5.026579 0.000000\n0.000000 0.000000 8.316408\nNa Ni O\n4 2 4\ndirect\n0.397071 0.794146 0.152542 Na\n0.849255 0.698513 0.830963 Na\n0.602927 0.205855 0.652541 Na\n0.150744 0.301488 0.330961 Na\n0.121813 0.243628 0.998158 Ni\n0.878185 0.756374 0.498158 Ni\n0.720969 0.441940 0.093319 O\n0.520507 0.041016 0.910322 O\n0.279030 0.558061 0.593318 O\n0.479490 0.958984 0.410322 O\n",
"nsites": 10,
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],
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"density": 3.8160438682455244,
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"volume": 118.94452423229832,
"volume_molar": 7.163006675581315,
"formula_full": "Na4 Ni2 O4",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6725054799999995,
"spacegroup": 36
},
{
"id": "jvasp-30564",
"created_at": "2022-09-04T14:37:08.822944Z",
"updated_at": "2022-09-04T14:37:08.822963Z",
"structure_string": "Ni1 S2\n1.0\n5.712542 -0.595537 -0.352725\n5.060181 2.717052 -0.352725\n5.060181 0.996522 2.552200\nNi S\n1 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.594707 0.594705 0.594703 S\n0.405296 0.405295 0.405293 S\n",
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"elements": [
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],
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"volume": 53.44629915765104,
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"formula_full": "Ni1 S2",
"formula_reduced": "NiS2",
"formula_anonymous": "AB2",
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}
]
}