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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density&page=1548",
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"results": [
{
"id": "jvasp-9497",
"created_at": "2022-09-04T14:38:07.857023Z",
"updated_at": "2022-09-04T14:38:07.857055Z",
"structure_string": "Mn2 Zn2 Si2 O10\n1.0\n5.155341 -0.061568 -0.045824\n-1.144134 5.231379 0.008713\n-1.915281 -2.394428 6.283152\nMn Zn Si O\n2 2 2 10\ndirect\n0.004250 0.494927 0.514556 Mn\n0.004245 0.494913 0.014557 Mn\n0.304203 0.171069 0.786959 Zn\n0.704310 0.818802 0.242135 Zn\n0.688971 0.830187 0.748960 Si\n0.319528 0.159647 0.280148 Si\n0.753463 0.693477 0.934857 O\n0.942930 0.838560 0.645714 O\n0.255012 0.296339 0.094239 O\n0.065584 0.151295 0.383406 O\n0.632463 0.297950 0.469016 O\n0.319676 0.841344 0.167722 O\n0.376041 0.691898 0.560088 O\n0.688816 0.148483 0.861399 O\n0.881494 0.533289 0.247698 O\n0.127003 0.456563 0.781414 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density_atomic": 0.09493574414098299,
"volume": 168.53504593843417,
"volume_molar": 6.343386060214479,
"formula_full": "Mn2 Zn2 Si2 O10",
"formula_reduced": "MnZnSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-64613",
"created_at": "2022-09-04T14:35:59.282971Z",
"updated_at": "2022-09-04T14:35:59.282991Z",
"structure_string": "Ba4 Sc1 Te1\n1.0\n0.000000 5.106217 5.106217\n5.106217 -0.000000 5.106217\n5.106217 5.106217 0.000000\nBa Sc Te\n4 1 1\ndirect\n0.123749 0.625417 0.625417 Ba\n0.625417 0.625417 0.625417 Ba\n0.625417 0.123749 0.625417 Ba\n0.625417 0.625417 0.123749 Ba\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Te\n",
"nsites": 6,
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"elements": [
"Ba",
"Sc",
"Te"
],
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"density": 4.5017008444069795,
"density_atomic": 0.022533230186299946,
"volume": 266.273408223911,
"volume_molar": 26.725599082822235,
"formula_full": "Ba4 Sc1 Te1",
"formula_reduced": "Ba4ScTe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.5071111494444444,
"spacegroup": 216
},
{
"id": "jvasp-10139",
"created_at": "2022-09-04T14:37:08.862386Z",
"updated_at": "2022-09-04T14:37:08.862407Z",
"structure_string": "K4 Cd4 O6\n1.0\n0.000000 6.477876 0.014232\n6.604627 0.000000 0.000000\n0.000000 -3.225012 -6.059620\nK Cd O\n4 4 6\ndirect\n0.847217 0.344140 0.094514 K\n0.847217 0.155861 0.594513 K\n0.152784 0.655861 0.905487 K\n0.152784 0.844140 0.405487 K\n0.341268 0.128913 0.081365 Cd\n0.341268 0.371087 0.581365 Cd\n0.658734 0.871087 0.918636 Cd\n0.658733 0.628914 0.418636 Cd\n0.000000 0.500000 0.500000 O\n0.641451 0.590968 0.740170 O\n0.358550 0.090968 0.759830 O\n0.358550 0.409032 0.259830 O\n0.000000 0.000000 0.000000 O\n0.641451 0.909033 0.240170 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Cd",
"O"
],
"chemical_system": "Cd-K-O",
"density": 4.501826872636947,
"density_atomic": 0.054064205985233184,
"volume": 258.95136615571283,
"volume_molar": 11.138868407028593,
"formula_full": "K4 Cd4 O6",
"formula_reduced": "K2Cd2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.1010818928571426,
"spacegroup": 14
},
{
"id": "jvasp-71094",
"created_at": "2022-09-04T14:36:16.224585Z",
"updated_at": "2022-09-04T14:36:16.224614Z",
"structure_string": "K1 Be2 Rh1\n1.0\n4.589941 0.000000 -0.000000\n0.000000 4.589941 0.000000\n-0.000000 0.000000 2.801832\nK Be Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Be",
"Rh"
],
"chemical_system": "Be-K-Rh",
"density": 4.501831367080307,
"density_atomic": 0.06776472716317536,
"volume": 59.02775924070533,
"volume_molar": 8.886836872372955,
"formula_full": "K1 Be2 Rh1",
"formula_reduced": "KBe2Rh",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.5946908,
"spacegroup": 123
},
{
"id": "jvasp-101081",
"created_at": "2022-09-04T14:37:12.196365Z",
"updated_at": "2022-09-04T14:37:12.196390Z",
"structure_string": "Y2 Mg3 Zn3\n1.0\n4.675627 0.000385 7.061300\n2.126199 4.164225 7.061300\n0.000629 0.000385 8.468969\nY Mg Zn\n2 3 3\ndirect\n0.992903 0.992897 0.992901 Y\n0.506197 0.506194 0.506196 Y\n0.753482 0.753477 0.753481 Mg\n0.247579 0.247578 0.247579 Mg\n0.376536 0.376534 0.376536 Mg\n0.872759 0.872754 0.872757 Zn\n0.119897 0.119896 0.119897 Zn\n0.630659 0.630655 0.630658 Zn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Zn"
],
"chemical_system": "Mg-Y-Zn",
"density": 4.501863024199588,
"density_atomic": 0.04852556821583647,
"volume": 164.86154194870767,
"volume_molar": 12.410242644072028,
"formula_full": "Y2 Mg3 Zn3",
"formula_reduced": "Y2(MgZn)3",
"formula_anonymous": "A2B3C3",
"energy_above_hull": 0.0242207874999999,
"spacegroup": 160
},
{
"id": "jvasp-13927",
"created_at": "2022-09-04T14:38:16.033897Z",
"updated_at": "2022-09-04T14:38:16.033917Z",
"structure_string": "Ca1 Au2 F12\n1.0\n6.065712 0.000000 0.000000\n0.000000 6.065712 -0.000000\n0.000000 0.000000 6.636317\nCa Au F\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.239190 Au\n0.000000 0.500000 0.760810 Au\n0.000000 0.500000 0.053213 F\n0.500000 0.000000 0.946787 F\n0.000000 0.500000 0.471644 F\n0.255903 0.207591 0.227174 F\n0.207591 0.744097 0.772826 F\n0.792409 0.255903 0.772826 F\n0.744097 0.792409 0.227174 F\n0.744097 0.207591 0.227174 F\n0.207591 0.255903 0.772826 F\n0.792409 0.744097 0.772826 F\n0.255903 0.792409 0.227174 F\n0.500000 0.000000 0.528357 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ca",
"Au",
"F"
],
"chemical_system": "Au-Ca-F",
"density": 4.502058436285879,
"density_atomic": 0.0614328358703089,
"volume": 244.16909601351563,
"volume_molar": 9.80280443623564,
"formula_full": "Ca1 Au2 F12",
"formula_reduced": "Ca(AuF6)2",
"formula_anonymous": "AB2C12",
"energy_above_hull": 1.1333333333335416e-05,
"spacegroup": 115
},
{
"id": "jvasp-2262",
"created_at": "2022-09-04T14:36:51.735409Z",
"updated_at": "2022-09-04T14:36:51.735428Z",
"structure_string": "Sc2 Cu2 O4\n1.0\n1.614811 -2.796934 -0.000000\n1.614811 2.796934 -0.000000\n-0.000000 -0.000000 11.473733\nSc Cu O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.333333 0.666667 0.410528 O\n0.666667 0.333333 0.910528 O\n0.333333 0.666667 0.089472 O\n0.666667 0.333333 0.589472 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sc",
"density": 4.502139687339682,
"density_atomic": 0.077188274825857,
"volume": 103.64268430728175,
"volume_molar": 7.801885420533672,
"formula_full": "Sc2 Cu2 O4",
"formula_reduced": "ScCuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.101235675,
"spacegroup": 194
},
{
"id": "jvasp-58405",
"created_at": "2022-09-04T14:37:36.215441Z",
"updated_at": "2022-09-04T14:37:36.215465Z",
"structure_string": "Li8 Ir1 O6\n1.0\n4.805754 0.000612 3.429258\n1.766112 4.469465 3.429258\n0.000901 0.000612 5.903819\nLi Ir O\n8 1 6\ndirect\n0.341315 0.341314 0.341316 Li\n0.516193 0.897866 0.233031 Li\n0.233030 0.516192 0.897868 Li\n0.897867 0.233029 0.516194 Li\n0.483807 0.102132 0.766971 Li\n0.766970 0.483806 0.102134 Li\n0.658684 0.658683 0.658686 Li\n0.102133 0.766969 0.483808 Li\n0.000000 0.000000 0.000000 Ir\n0.237627 0.909310 0.611918 O\n0.090688 0.388082 0.762374 O\n0.762373 0.090688 0.388084 O\n0.611917 0.237626 0.909313 O\n0.909311 0.611916 0.237628 O\n0.388083 0.762372 0.090690 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Ir",
"O"
],
"chemical_system": "Ir-Li-O",
"density": 4.5021693585365865,
"density_atomic": 0.1183129131892571,
"volume": 126.78244154131784,
"volume_molar": 5.090011392388583,
"formula_full": "Li8 Ir1 O6",
"formula_reduced": "Li8IrO6",
"formula_anonymous": "AB6C8",
"energy_above_hull": 1.9173908066666667,
"spacegroup": 148
},
{
"id": "jvasp-1642",
"created_at": "2022-09-04T14:36:39.883515Z",
"updated_at": "2022-09-04T14:36:39.883522Z",
"structure_string": "Li1 Cu1 O2\n1.0\n2.633620 -0.000000 0.740124\n1.305698 2.864693 0.409602\n0.011616 0.061814 5.014404\nLi Cu O\n1 1 2\ndirect\n0.000002 0.499999 0.499999 Li\n0.000000 0.000000 0.000000 Cu\n0.579141 0.096089 0.745630 O\n0.420863 0.903908 0.254367 O\n",
"nsites": 4,
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"elements": [
"Li",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 4.502201056972664,
"density_atomic": 0.1058210542505588,
"volume": 37.799661214194316,
"volume_molar": 5.690872012804768,
"formula_full": "Li1 Cu1 O2",
"formula_reduced": "LiCuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.9556068625,
"spacegroup": 12
},
{
"id": "jvasp-42325",
"created_at": "2022-09-04T14:35:50.341856Z",
"updated_at": "2022-09-04T14:35:50.341872Z",
"structure_string": "Fe8 O6 F10\n1.0\n4.775314 0.012566 -0.020269\n0.001704 5.957414 0.000866\n-0.512058 -2.952819 9.499903\nFe O F\n8 6 10\ndirect\n0.479338 0.631779 0.751737 Fe\n0.504242 0.886025 0.251626 Fe\n0.529691 0.362987 0.238371 Fe\n0.485430 0.117085 0.737976 Fe\n0.018953 0.493437 0.024311 Fe\n0.025945 0.737343 0.505622 Fe\n0.950267 0.010130 0.989255 Fe\n0.005446 0.262334 0.496570 Fe\n0.308748 0.339148 0.653014 O\n0.304635 0.814362 0.650423 O\n0.327467 0.571002 0.159596 O\n0.709034 0.183595 0.343921 O\n0.788612 0.296908 0.101939 O\n0.668593 0.917591 0.846233 O\n0.232393 0.442066 0.386914 F\n0.798142 0.551730 0.603736 F\n0.812318 0.050782 0.598213 F\n0.798306 0.797529 0.103523 F\n0.688480 0.433681 0.854806 F\n0.722369 0.686590 0.358353 F\n0.275741 0.061294 0.139092 F\n0.210368 0.952096 0.402034 F\n0.186439 0.199546 0.893523 F\n0.169018 0.700958 0.909211 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
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"density": 4.502982762094923,
"density_atomic": 0.08882030751940977,
"volume": 270.2084767580355,
"volume_molar": 6.780139506591993,
"formula_full": "Fe8 O6 F10",
"formula_reduced": "Fe4O3F5",
"formula_anonymous": "A3B4C5",
"energy_above_hull": 1.907846159375,
"spacegroup": 1
},
{
"id": "jvasp-112431",
"created_at": "2022-09-04T14:38:40.736953Z",
"updated_at": "2022-09-04T14:38:40.736979Z",
"structure_string": "Mn6 O5 F7\n1.0\n5.282762 -0.001789 1.472667\n1.316701 5.246846 1.527412\n-0.045179 -0.027511 7.199487\nMn O F\n6 5 7\ndirect\n0.707801 0.676483 0.838397 Mn\n0.309929 0.367072 0.668407 Mn\n0.672461 0.614676 0.306419 Mn\n0.303574 0.333439 0.172474 Mn\n0.994688 0.995611 0.495932 Mn\n0.008672 0.008393 0.001818 Mn\n0.962954 0.327358 0.326243 O\n0.410263 0.429547 0.381060 O\n0.803886 0.776008 0.026247 O\n0.217197 0.247732 0.956656 O\n0.033029 0.667115 0.667924 O\n0.389691 0.934090 0.329681 F\n0.910271 0.861497 0.308732 F\n0.592496 0.567089 0.646195 F\n0.065101 0.123695 0.695101 F\n0.601660 0.056154 0.663924 F\n0.334622 0.716985 0.990590 F\n0.681695 0.297065 0.024204 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.503154852446902,
"density_atomic": 0.08995995311306255,
"volume": 200.08903269855446,
"volume_molar": 6.6942462191274315,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy_above_hull": 2.42452182920977,
"spacegroup": 1
},
{
"id": "jvasp-13377",
"created_at": "2022-09-04T14:37:03.240702Z",
"updated_at": "2022-09-04T14:37:03.240728Z",
"structure_string": "Ti3 Zn2 O8\n1.0\n5.881013 0.071791 0.050764\n3.002680 5.200794 0.000000\n3.002680 1.733598 4.903356\nTi Zn O\n3 2 8\ndirect\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.971825 0.009392 0.009391 Zn\n0.278174 0.240608 0.240608 Zn\n0.415355 0.372985 0.372985 O\n0.415354 0.372985 0.838675 O\n0.415355 0.838674 0.372985 O\n0.854817 0.381728 0.381728 O\n0.395182 0.868272 0.868273 O\n0.834645 0.877014 0.411325 O\n0.834645 0.411325 0.877015 O\n0.834645 0.877014 0.877015 O\n",
"nsites": 13,
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"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.503217173954381,
"density_atomic": 0.08760801685155935,
"volume": 148.3882465006239,
"volume_molar": 6.873960827356419,
"formula_full": "Ti3 Zn2 O8",
"formula_reduced": "Ti3Zn2O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.404468753846154,
"spacegroup": 166
}
]
}