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{
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{
"id": "jvasp-109835",
"created_at": "2022-09-04T14:38:09.183743Z",
"updated_at": "2022-09-04T14:38:09.183767Z",
"structure_string": "Na2 Sm1 Cu1 Cl6\n1.0\n6.298724 -0.000000 3.636570\n2.099575 5.938494 3.636570\n-0.000000 -0.000000 7.273140\nNa Sm Cu Cl\n2 1 1 6\ndirect\n0.749999 0.749999 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sm\n0.499999 0.500000 0.500000 Cu\n0.741279 0.258720 0.258720 Cl\n0.258720 0.258720 0.741280 Cl\n0.258719 0.741280 0.741281 Cl\n0.258719 0.741280 0.258720 Cl\n0.741279 0.258720 0.741280 Cl\n0.741279 0.741280 0.258721 Cl\n",
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"volume": 272.0513266305395,
"volume_molar": 16.383313829138455,
"formula_full": "Na2 Sm1 Cu1 Cl6",
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{
"id": "jvasp-12540",
"created_at": "2022-09-04T14:38:06.331126Z",
"updated_at": "2022-09-04T14:38:06.331153Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.252918 -0.034134\n7.440578 0.000000 0.000000\n0.000000 -2.843582 -8.427289\nK Zn Br\n4 2 8\ndirect\n0.233226 0.773507 0.430980 K\n0.766775 0.273507 0.569020 K\n0.282367 0.770985 0.947504 K\n0.717634 0.270985 0.052495 K\n0.719601 0.738550 0.797877 Zn\n0.280399 0.238550 0.202123 Zn\n0.903650 0.708808 0.077327 Br\n0.096350 0.208808 0.922673 Br\n0.917207 0.716393 0.623700 Br\n0.082794 0.216393 0.376300 Br\n0.519771 0.007397 0.744998 Br\n0.480230 0.507397 0.255001 Br\n0.474830 0.499552 0.731707 Br\n0.525170 0.999552 0.268293 Br\n",
"nsites": 14,
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"elements": [
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"Zn",
"Br"
],
"chemical_system": "Br-K-Zn",
"density": 3.3773140845592944,
"density_atomic": 0.030734884924370227,
"volume": 455.50845674060605,
"volume_molar": 19.59382888473072,
"formula_full": "K4 Zn2 Br8",
"formula_reduced": "K2ZnBr4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 4
},
{
"id": "jvasp-36997",
"created_at": "2022-09-04T14:38:08.933922Z",
"updated_at": "2022-09-04T14:38:08.933938Z",
"structure_string": "Rb4 Sn4 Br12\n1.0\n4.510942 -0.000000 0.000000\n0.000000 9.368838 0.000000\n0.000000 0.000000 16.271703\nRb Sn Br\n4 4 12\ndirect\n0.750000 0.091053 0.329706 Rb\n0.250000 0.908947 0.670294 Rb\n0.750000 0.591053 0.170294 Rb\n0.250000 0.408947 0.829706 Rb\n0.250000 0.160905 0.062984 Sn\n0.750000 0.839095 0.937015 Sn\n0.250000 0.660905 0.437016 Sn\n0.750000 0.339095 0.562984 Sn\n0.750000 0.692793 0.788439 Br\n0.250000 0.307207 0.211561 Br\n0.750000 0.470648 0.376340 Br\n0.250000 0.529352 0.623660 Br\n0.750000 0.970648 0.123660 Br\n0.250000 0.660243 0.004392 Br\n0.250000 0.160243 0.495608 Br\n0.750000 0.839758 0.504392 Br\n0.250000 0.807207 0.288439 Br\n0.750000 0.339757 0.995608 Br\n0.250000 0.029352 0.876340 Br\n0.750000 0.192793 0.711561 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Sn",
"Br"
],
"chemical_system": "Br-Rb-Sn",
"density": 4.287442149405144,
"density_atomic": 0.02908332218153855,
"volume": 687.6793467802505,
"volume_molar": 20.70650912027761,
"formula_full": "Rb4 Sn4 Br12",
"formula_reduced": "RbSnBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-24279",
"created_at": "2022-09-04T14:38:18.091445Z",
"updated_at": "2022-09-04T14:38:18.091456Z",
"structure_string": "Ni4 Hg4 S2 F12\n1.0\n6.607200 0.000000 3.814668\n2.202399 6.229328 3.814668\n0.000000 0.000000 7.629338\nNi Hg S F\n4 4 2 12\ndirect\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.625000 0.625000 0.625000 S\n0.375000 0.375000 0.375000 S\n0.312634 0.312635 0.937366 F\n0.937366 0.312635 0.312635 F\n0.937366 0.312635 0.937366 F\n0.312635 0.937366 0.312635 F\n0.062634 0.687366 0.062635 F\n0.062634 0.687366 0.687366 F\n0.687366 0.687366 0.062635 F\n0.687366 0.062635 0.687366 F\n0.312635 0.937366 0.937366 F\n0.687366 0.062635 0.062635 F\n0.062634 0.062635 0.687366 F\n0.937366 0.937366 0.312635 F\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "F-Hg-Ni-S",
"density": 7.0292411315570025,
"density_atomic": 0.07006113571613695,
"volume": 314.0114669156414,
"volume_molar": 8.595551154636707,
"formula_full": "Ni4 Hg4 S2 F12",
"formula_reduced": "Ni2Hg2SF6",
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"spacegroup": 227
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{
"id": "jvasp-4471",
"created_at": "2022-09-04T14:38:05.070736Z",
"updated_at": "2022-09-04T14:38:05.070751Z",
"structure_string": "K1 P1 F6\n1.0\n4.700442 -0.003170 -0.624686\n-0.712787 4.646084 -0.624688\n-0.002724 -0.003169 4.741770\nK P F\n1 1 6\ndirect\n0.500000 0.499999 0.499999 K\n0.000000 0.000000 0.000000 P\n0.794196 0.076390 0.723591 F\n0.076391 0.723591 0.794195 F\n0.276408 0.205804 0.923609 F\n0.923609 0.276408 0.205803 F\n0.205804 0.923609 0.276407 F\n0.723591 0.794195 0.076389 F\n",
"nsites": 8,
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"elements": [
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"F"
],
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"density": 2.9523728523578256,
"density_atomic": 0.0772763891180047,
"volume": 103.52450588476154,
"volume_molar": 7.792989331843529,
"formula_full": "K1 P1 F6",
"formula_reduced": "KPF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-109005",
"created_at": "2022-09-04T14:38:15.529099Z",
"updated_at": "2022-09-04T14:38:15.529115Z",
"structure_string": "Rb2 Na1 In1 Br6\n1.0\n6.762561 -0.000000 3.904366\n2.254187 6.375804 3.904366\n-0.000000 -0.000000 7.808733\nRb Na In 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 Na\n0.000000 0.000000 0.000000 In\n0.756363 0.243637 0.243638 Br\n0.243637 0.243637 0.756363 Br\n0.243638 0.756362 0.756363 Br\n0.243638 0.756362 0.243637 Br\n0.756363 0.243637 0.756363 Br\n0.756363 0.756362 0.243638 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"In",
"Br"
],
"chemical_system": "Br-In-Na-Rb",
"density": 3.8872352234165213,
"density_atomic": 0.02970115054638583,
"volume": 336.687293792962,
"volume_molar": 20.275782753246915,
"formula_full": "Rb2 Na1 In1 Br6",
"formula_reduced": "Rb2NaInBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109925",
"created_at": "2022-09-04T14:38:09.458104Z",
"updated_at": "2022-09-04T14:38:09.458123Z",
"structure_string": "Ba6 Sr2\n1.0\n8.665964 0.000000 0.000000\n-4.332982 7.504945 0.000000\n-0.000000 -0.000000 7.118969\nBa Sr\n6 2\ndirect\n0.166978 0.333956 0.250000 Ba\n0.666044 0.833022 0.250000 Ba\n0.166978 0.833022 0.250000 Ba\n0.833022 0.666044 0.750000 Ba\n0.333956 0.166978 0.750000 Ba\n0.833022 0.166978 0.750000 Ba\n0.333333 0.666666 0.750000 Sr\n0.666666 0.333333 0.250000 Sr\n",
"nsites": 8,
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"elements": [
"Ba",
"Sr"
],
"chemical_system": "Ba-Sr",
"density": 3.5836112880527144,
"density_atomic": 0.017278597611482996,
"volume": 463.0005385786267,
"volume_molar": 34.85318019095376,
"formula_full": "Ba6 Sr2",
"formula_reduced": "Ba3Sr",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-109002",
"created_at": "2022-09-04T14:38:15.494202Z",
"updated_at": "2022-09-04T14:38:15.494229Z",
"structure_string": "Rb2 Tl2 Br6\n1.0\n7.096402 -0.000000 4.097110\n2.365467 6.690552 4.097110\n-0.000000 -0.000000 8.194219\nRb Tl Br\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.757632 0.242368 0.242368 Br\n0.242368 0.242368 0.757632 Br\n0.242369 0.757632 0.757632 Br\n0.242369 0.757632 0.242368 Br\n0.757632 0.242368 0.757632 Br\n0.757632 0.757632 0.242368 Br\n",
"nsites": 10,
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"elements": [
"Rb",
"Tl",
"Br"
],
"chemical_system": "Br-Rb-Tl",
"density": 4.520527151452409,
"density_atomic": 0.02570350051283409,
"volume": 389.0520668578535,
"volume_molar": 23.42926309586925,
"formula_full": "Rb2 Tl2 Br6",
"formula_reduced": "RbTlBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109833",
"created_at": "2022-09-04T14:38:04.509577Z",
"updated_at": "2022-09-04T14:38:04.509596Z",
"structure_string": "K2 Na1 Tl1 I6\n1.0\n7.396571 -0.000000 4.270412\n2.465524 6.973554 4.270412\n0.000000 -0.000000 8.540824\nK Na Tl I\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 Na\n0.000000 0.000000 0.000000 Tl\n0.751779 0.248221 0.248221 I\n0.248221 0.248221 0.751779 I\n0.248221 0.751779 0.751779 I\n0.248221 0.751779 0.248221 I\n0.751779 0.248221 0.751779 I\n0.751779 0.751779 0.248221 I\n",
"nsites": 10,
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"elements": [
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"density": 4.021867111898242,
"density_atomic": 0.022699465384913783,
"volume": 440.53900963879386,
"volume_molar": 26.529879263158136,
"formula_full": "K2 Na1 Tl1 I6",
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"spacegroup": 225
},
{
"id": "jvasp-108973",
"created_at": "2022-09-04T14:38:18.180453Z",
"updated_at": "2022-09-04T14:38:18.180482Z",
"structure_string": "K3 Ru1 F6\n1.0\n5.442484 -0.000000 3.142219\n1.814161 5.131223 3.142219\n-0.000000 -0.000000 6.284439\nK Ru F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750001 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Ru\n0.225557 0.225557 0.774443 F\n0.225557 0.774442 0.774443 F\n0.774442 0.774442 0.225558 F\n0.225557 0.774442 0.225558 F\n0.774442 0.225557 0.774443 F\n0.774442 0.225557 0.225558 F\n",
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"density": 3.144612714104633,
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"volume": 175.5030083827199,
"volume_molar": 10.569038202841993,
"formula_full": "K3 Ru1 F6",
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},
{
"id": "jvasp-37248",
"created_at": "2022-09-04T14:38:05.360932Z",
"updated_at": "2022-09-04T14:38:05.360954Z",
"structure_string": "Sm1 Ho1 Hg2\n1.0\n-0.000000 3.723176 3.723176\n3.723176 -0.000000 3.723176\n3.723176 3.723176 0.000000\nSm Ho Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.250000 Ho\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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},
{
"id": "jvasp-37800",
"created_at": "2022-09-04T14:38:15.835030Z",
"updated_at": "2022-09-04T14:38:15.835048Z",
"structure_string": "Rb3 Pm1\n1.0\n0.000000 5.026775 5.026775\n5.026775 -0.000000 5.026775\n5.026775 5.026775 0.000000\nRb Pm\n3 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.749999 0.749999 0.749999 Pm\n",
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"formula_full": "Rb3 Pm1",
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}
]
}