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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4579",
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"results": [
{
"id": "jvasp-20296",
"created_at": "2022-09-04T14:38:34.138088Z",
"updated_at": "2022-09-04T14:38:34.138105Z",
"structure_string": "Ba2 Zn10\n1.0\n5.401100 0.000000 0.000000\n-0.000000 6.638621 -1.688714\n-0.000000 -0.011510 6.850029\nBa Zn\n2 10\ndirect\n0.750000 0.332739 0.332739 Ba\n0.250000 0.667261 0.667262 Ba\n0.500000 0.205222 0.794778 Zn\n0.000000 0.794778 0.205223 Zn\n0.250000 0.079665 0.079665 Zn\n0.750000 0.920335 0.920336 Zn\n0.250000 0.464935 0.087337 Zn\n0.750000 0.535065 0.912664 Zn\n0.250000 0.087337 0.464935 Zn\n0.750000 0.912663 0.535065 Zn\n0.000000 0.205222 0.794778 Zn\n0.500000 0.794778 0.205223 Zn\n",
"nsites": 12,
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],
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"volume": 245.50867090829166,
"volume_molar": 12.320731450085413,
"formula_full": "Ba2 Zn10",
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"spacegroup": 63
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{
"id": "jvasp-110338",
"created_at": "2022-09-04T14:38:39.471991Z",
"updated_at": "2022-09-04T14:38:39.472003Z",
"structure_string": "K2 Li1 Ga1 F6\n1.0\n4.882862 0.000000 2.819121\n1.627620 4.603606 2.819121\n0.000000 0.000000 5.638243\nK Li Ga F\n2 1 1 6\ndirect\n0.749999 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Ga\n0.758424 0.241575 0.241575 F\n0.241575 0.241575 0.758424 F\n0.241575 0.758426 0.758424 F\n0.241575 0.758426 0.241575 F\n0.758424 0.241575 0.758424 F\n0.758424 0.758426 0.241575 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 3.5224464338527763,
"density_atomic": 0.07890120080136968,
"volume": 126.74078339028785,
"volume_molar": 7.632508376089835,
"formula_full": "K2 Li1 Ga1 F6",
"formula_reduced": "K2LiGaF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-110344",
"created_at": "2022-09-04T14:38:39.500673Z",
"updated_at": "2022-09-04T14:38:39.500693Z",
"structure_string": "K3 Pr1 Br6\n1.0\n7.252622 0.000000 4.187304\n2.417541 6.837838 4.187304\n0.000000 0.000000 8.374607\nK Pr Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.757085 0.242915 0.242914 Br\n0.242915 0.242915 0.757085 Br\n0.242914 0.757086 0.757085 Br\n0.242914 0.757086 0.242914 Br\n0.757085 0.242915 0.757085 Br\n0.757085 0.757086 0.242914 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Pr",
"Br"
],
"chemical_system": "Br-K-Pr",
"density": 2.949221229760377,
"density_atomic": 0.024078072276729985,
"volume": 415.3156401006571,
"volume_molar": 25.010892445156575,
"formula_full": "K3 Pr1 Br6",
"formula_reduced": "K3PrBr6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-20862",
"created_at": "2022-09-04T14:38:34.119604Z",
"updated_at": "2022-09-04T14:38:34.119620Z",
"structure_string": "Na8 Be4 F16\n1.0\n4.931988 0.000000 0.000000\n-0.000000 6.565522 0.000000\n0.000000 0.000000 10.898307\nNa Be F\n8 4 16\ndirect\n0.514374 0.250000 0.778891 Na\n0.014374 0.750000 0.721110 Na\n0.485626 0.750000 0.221110 Na\n0.985627 0.250000 0.278890 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.925841 0.750000 0.403817 Be\n0.074160 0.250000 0.596183 Be\n0.574160 0.750000 0.903817 Be\n0.425841 0.250000 0.096183 Be\n0.197593 0.250000 0.461426 F\n0.697593 0.750000 0.038574 F\n0.757992 0.250000 0.593158 F\n0.257992 0.750000 0.906843 F\n0.242009 0.750000 0.406843 F\n0.742009 0.250000 0.093158 F\n0.801924 0.943056 0.338234 F\n0.198077 0.056944 0.661766 F\n0.301923 0.056944 0.161766 F\n0.198077 0.443056 0.661766 F\n0.801924 0.556944 0.338234 F\n0.301923 0.443056 0.161766 F\n0.302407 0.250000 0.961426 F\n0.698077 0.943056 0.838235 F\n0.698077 0.556944 0.838235 F\n0.802407 0.750000 0.538574 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Be",
"F"
],
"chemical_system": "Be-F-Na",
"density": 2.4653662636025113,
"density_atomic": 0.0793428363470802,
"volume": 352.8989041621323,
"volume_molar": 7.590024553264681,
"formula_full": "Na8 Be4 F16",
"formula_reduced": "Na2BeF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-120553",
"created_at": "2022-09-04T14:38:45.436278Z",
"updated_at": "2022-09-04T14:38:45.436308Z",
"structure_string": "Ag4 Hg4 S4 Br1 Cl3\n1.0\n4.523090 -0.004324 0.004703\n0.006751 6.901585 0.033823\n0.002323 0.003083 12.992741\nAg Hg S Br Cl\n4 4 4 1 3\ndirect\n-0.000863 0.791415 0.460286 Ag\n0.000946 0.208780 0.541747 Ag\n0.001209 0.291823 0.042169 Ag\n0.998701 0.700468 0.951448 Ag\n0.499985 0.623132 0.244786 Hg\n0.500024 0.374834 0.756181 Hg\n0.500300 0.125474 0.262602 Hg\n0.499675 0.876512 0.740134 Hg\n0.499526 0.857760 0.385180 S\n0.500544 0.140694 0.616874 S\n0.500754 0.359808 0.121287 S\n0.499122 0.638598 0.878672 S\n0.000646 0.873328 0.133513 Br\n-0.000540 0.137982 0.863052 Cl\n0.999709 0.370315 0.365356 Cl\n0.000255 0.629081 0.636707 Cl\n",
"nsites": 16,
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"elements": [
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"Hg",
"S",
"Br",
"Cl"
],
"chemical_system": "Ag-Br-Cl-Hg-S",
"density": 6.339210758575263,
"density_atomic": 0.03944893752057689,
"volume": 405.58760274986537,
"volume_molar": 15.265660214191577,
"formula_full": "Ag4 Hg4 S4 Br1 Cl3",
"formula_reduced": "Ag4Hg4S4BrCl3",
"formula_anonymous": "AB3C4D4E4",
"energy_above_hull": 0.0,
"spacegroup": 6
},
{
"id": "jvasp-106223",
"created_at": "2022-09-04T14:38:39.540587Z",
"updated_at": "2022-09-04T14:38:39.540604Z",
"structure_string": "Na2 In1 Ga1 F6\n1.0\n5.439376 0.000000 3.140425\n1.813125 5.128294 3.140425\n-0.000000 0.000000 6.280850\nNa In Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.749999 0.750001 Na\n0.500001 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n0.264197 0.264197 0.735803 F\n0.264198 0.735803 0.735804 F\n0.735804 0.735803 0.264198 F\n0.264198 0.735803 0.264197 F\n0.735804 0.264197 0.735804 F\n0.735804 0.264197 0.264197 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"In",
"Ga",
"F"
],
"chemical_system": "F-Ga-In-Na",
"density": 3.2652145279778475,
"density_atomic": 0.057076795564724246,
"volume": 175.20254774394522,
"volume_molar": 10.550944040246588,
"formula_full": "Na2 In1 Ga1 F6",
"formula_reduced": "Na2InGaF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-21485",
"created_at": "2022-09-04T14:38:33.995744Z",
"updated_at": "2022-09-04T14:38:33.995771Z",
"structure_string": "Sm4 F12\n1.0\n4.411761 -0.000000 0.000000\n0.000000 6.666662 0.000000\n0.000000 0.000000 7.059944\nSm F\n4 12\ndirect\n0.934743 0.631754 0.750000 Sm\n0.434743 0.868245 0.250000 Sm\n0.565257 0.131754 0.750000 Sm\n0.065257 0.368245 0.250000 Sm\n0.076595 0.981073 0.750000 F\n0.576595 0.518927 0.250000 F\n0.423405 0.481073 0.750000 F\n0.923405 0.018927 0.250000 F\n0.391588 0.165539 0.064446 F\n0.891587 0.334461 0.935553 F\n0.108412 0.665539 0.435554 F\n0.608412 0.834460 0.564446 F\n0.608412 0.834460 0.935553 F\n0.108412 0.665539 0.064446 F\n0.891587 0.334461 0.564446 F\n0.391588 0.165539 0.435554 F\n",
"nsites": 16,
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"elements": [
"Sm",
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],
"chemical_system": "F-Sm",
"density": 6.63288350141079,
"density_atomic": 0.07705455422323043,
"volume": 207.64509199089383,
"volume_molar": 7.815424825576945,
"formula_full": "Sm4 F12",
"formula_reduced": "SmF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-110679",
"created_at": "2022-09-04T14:38:39.236579Z",
"updated_at": "2022-09-04T14:38:39.236601Z",
"structure_string": "Rb2 Nd1 Cu1 Br6\n1.0\n6.752430 -0.000000 3.898517\n2.250810 6.366252 3.898517\n-0.000000 -0.000000 7.797035\nRb Nd Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.759572 0.240428 0.240429 Br\n0.240429 0.240428 0.759571 Br\n0.240429 0.759571 0.759571 Br\n0.240429 0.759571 0.240429 Br\n0.759572 0.240428 0.759571 Br\n0.759572 0.759571 0.240429 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-Nd-Rb",
"density": 4.2514560086490505,
"density_atomic": 0.029835038317278018,
"volume": 335.17637529591565,
"volume_molar": 20.18479311458591,
"formula_full": "Rb2 Nd1 Cu1 Br6",
"formula_reduced": "Rb2NdCuBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-40536",
"created_at": "2022-09-04T14:38:32.621515Z",
"updated_at": "2022-09-04T14:38:32.621533Z",
"structure_string": "Ac2 Ga6\n1.0\n3.439125 -5.956739 -0.000000\n3.439125 5.956739 0.000000\n-0.000000 -0.000000 4.617433\nAc Ga\n2 6\ndirect\n0.333332 0.666666 0.250000 Ac\n0.666666 0.333332 0.750000 Ac\n0.728775 0.864387 0.750000 Ga\n0.135611 0.271223 0.750000 Ga\n0.135611 0.864388 0.750000 Ga\n0.271223 0.135611 0.250000 Ga\n0.864387 0.728775 0.250000 Ga\n0.864388 0.135611 0.250000 Ga\n",
"nsites": 8,
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],
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"density": 7.656790385912629,
"density_atomic": 0.042286608621626295,
"volume": 189.1851879535363,
"volume_molar": 14.24124789454065,
"formula_full": "Ac2 Ga6",
"formula_reduced": "AcGa3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-105003",
"created_at": "2022-09-04T14:38:45.385016Z",
"updated_at": "2022-09-04T14:38:45.385041Z",
"structure_string": "K3 Tm1 Cl6\n1.0\n6.698045 -0.000000 3.867118\n2.232682 6.314978 3.867118\n-0.000000 -0.000000 7.734237\nK Tm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tm\n0.764383 0.235618 0.235617 Cl\n0.235617 0.235618 0.764383 Cl\n0.235617 0.764383 0.764383 Cl\n0.235617 0.764383 0.235618 Cl\n0.764383 0.235618 0.764383 Cl\n0.764383 0.764383 0.235618 Cl\n",
"nsites": 10,
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"elements": [
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"Tm",
"Cl"
],
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"density": 2.5325978276821335,
"density_atomic": 0.030567690054448215,
"volume": 327.1428093581052,
"volume_molar": 19.70100046576355,
"formula_full": "K3 Tm1 Cl6",
"formula_reduced": "K3TmCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-110753",
"created_at": "2022-09-04T14:38:45.378810Z",
"updated_at": "2022-09-04T14:38:45.378830Z",
"structure_string": "Ca2 Zn1 Pb1\n1.0\n4.638107 -0.000000 2.677812\n1.546036 4.372849 2.677812\n-0.000000 -0.000000 5.355625\nCa Zn Pb\n2 1 1\ndirect\n0.750001 0.750000 0.749998 Ca\n0.250000 0.250000 0.249999 Ca\n0.000000 0.000000 0.000000 Zn\n0.500001 0.500000 0.499999 Pb\n",
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"volume": 108.6214021253673,
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"formula_full": "Ca2 Zn1 Pb1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-14242",
"created_at": "2022-09-04T14:38:32.620959Z",
"updated_at": "2022-09-04T14:38:32.620982Z",
"structure_string": "K4 Au4 I12\n1.0\n0.000000 7.175587 0.023082\n9.335518 0.000000 0.000000\n0.000000 -6.699783 -11.458743\nK Au I\n4 4 12\ndirect\n0.182096 0.119475 0.747814 K\n0.817904 0.619475 0.752185 K\n0.817904 0.880525 0.252186 K\n0.182096 0.380525 0.247814 K\n0.500000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.839515 0.662027 0.035648 I\n0.160486 0.162027 0.464352 I\n0.348063 0.504732 0.764889 I\n0.651938 0.004732 0.735111 I\n0.651938 0.495268 0.235111 I\n0.265578 0.654539 0.462042 I\n0.734423 0.345461 0.537958 I\n0.265578 0.845462 0.962042 I\n0.839515 0.837974 0.535648 I\n0.734423 0.154539 0.037958 I\n0.348063 0.995268 0.264889 I\n0.160486 0.337974 0.964351 I\n",
"nsites": 20,
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"elements": [
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"I"
],
"chemical_system": "Au-I-K",
"density": 5.347156686265777,
"density_atomic": 0.026104461958197264,
"volume": 766.1525463358438,
"volume_molar": 23.069392388334368,
"formula_full": "K4 Au4 I12",
"formula_reduced": "KAuI3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 14
}
]
}