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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4628",
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"results": [
{
"id": "jvasp-109250",
"created_at": "2022-09-04T14:38:12.728108Z",
"updated_at": "2022-09-04T14:38:12.728124Z",
"structure_string": "Rb2 Tl1 In1 I6\n1.0\n7.555713 -0.000000 4.362293\n2.518571 7.123595 4.362293\n-0.000000 -0.000000 8.724586\nRb Tl In I\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.737776 0.262224 0.262224 I\n0.262224 0.262224 0.737776 I\n0.262224 0.737776 0.737776 I\n0.262224 0.737776 0.262224 I\n0.737776 0.262224 0.737776 I\n0.737776 0.737776 0.262224 I\n",
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{
"id": "jvasp-109953",
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"updated_at": "2022-09-04T14:38:19.818267Z",
"structure_string": "Er1 Tm1 Zn2\n1.0\n4.294727 -0.000000 2.479562\n1.431576 4.049107 2.479562\n-0.000000 -0.000000 4.959123\nEr Tm Zn\n1 1 2\ndirect\n0.500001 0.500000 0.499999 Er\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.249999 Zn\n0.750001 0.750001 0.749998 Zn\n",
"nsites": 4,
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"elements": [
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],
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"volume": 86.23820256496118,
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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,
"nelements": 3,
"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-108978",
"created_at": "2022-09-04T14:38:18.232252Z",
"updated_at": "2022-09-04T14:38:18.232282Z",
"structure_string": "K2 Li1 Tl1 F6\n1.0\n5.142201 -0.000000 2.968851\n1.714067 4.848113 2.968851\n-0.000000 -0.000000 5.937702\nK Li Tl F\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.740497 0.259503 0.259503 F\n0.259504 0.259503 0.740496 F\n0.259504 0.740496 0.740496 F\n0.259504 0.740496 0.259503 F\n0.740497 0.259503 0.740496 F\n0.740497 0.740496 0.259503 F\n",
"nsites": 10,
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"elements": [
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"Li",
"Tl",
"F"
],
"chemical_system": "F-K-Li-Tl",
"density": 4.526522042535084,
"density_atomic": 0.0675553611652172,
"volume": 148.0267417347298,
"volume_molar": 8.914378749707094,
"formula_full": "K2 Li1 Tl1 F6",
"formula_reduced": "K2LiTlF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-110098",
"created_at": "2022-09-04T14:38:19.787210Z",
"updated_at": "2022-09-04T14:38:19.787241Z",
"structure_string": "K1 Tl2 Ga1 F6\n1.0\n5.408368 -0.000000 3.122522\n1.802789 5.099058 3.122522\n-0.000000 -0.000000 6.245045\nK Tl Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.250000 0.250000 0.249999 Tl\n0.750000 0.750000 0.749998 Tl\n0.000000 0.000000 0.000000 Ga\n0.782639 0.217362 0.217361 F\n0.217362 0.782639 0.782637 F\n0.217362 0.782639 0.217361 F\n0.782639 0.217362 0.782637 F\n0.217362 0.217362 0.782637 F\n0.782639 0.782639 0.217361 F\n",
"nsites": 10,
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"elements": [
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"chemical_system": "F-Ga-K-Tl",
"density": 6.089540904278979,
"density_atomic": 0.05806417254548909,
"volume": 172.2232413140086,
"volume_molar": 10.37152601336407,
"formula_full": "K1 Tl2 Ga1 F6",
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},
{
"id": "jvasp-12756",
"created_at": "2022-09-04T14:38:12.732534Z",
"updated_at": "2022-09-04T14:38:12.732555Z",
"structure_string": "Tl1 Hg5 Cl11\n1.0\n6.153213 0.009862 -1.961650\n-3.465239 8.346013 -1.682114\n0.014720 0.042178 9.191917\nTl Hg Cl\n1 5 11\ndirect\n-0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n0.312519 0.484610 0.145220 Hg\n0.687480 0.854780 0.515390 Hg\n0.687480 0.515390 0.854781 Hg\n0.312519 0.145219 0.484610 Hg\n0.083771 0.669871 0.914820 Cl\n0.083770 0.914819 0.669871 Cl\n0.916228 0.330129 0.085181 Cl\n0.293241 0.798342 0.354063 Cl\n0.293241 0.354062 0.798343 Cl\n0.706758 0.201658 0.645938 Cl\n0.916229 0.085181 0.330129 Cl\n0.399885 0.149284 0.149285 Cl\n0.600114 0.850715 0.850716 Cl\n0.706758 0.645937 0.201658 Cl\n0.499999 0.500000 0.500000 Cl\n",
"nsites": 17,
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"elements": [
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"Hg",
"Cl"
],
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"density": 5.603747925223659,
"density_atomic": 0.035915961016336435,
"volume": 473.3271648297959,
"volume_molar": 16.767310659627952,
"formula_full": "Tl1 Hg5 Cl11",
"formula_reduced": "TlHg5Cl11",
"formula_anonymous": "AB5C11",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-36948",
"created_at": "2022-09-04T14:38:19.785029Z",
"updated_at": "2022-09-04T14:38:19.785051Z",
"structure_string": "Rb4 Ca4 Br12\n1.0\n4.355302 -0.000000 0.000000\n0.000000 9.504092 0.000000\n0.000000 0.000000 15.952080\nRb Ca Br\n4 4 12\ndirect\n0.750000 0.077579 0.323767 Rb\n0.250000 0.922420 0.676233 Rb\n0.750000 0.577579 0.176233 Rb\n0.250000 0.422420 0.823767 Rb\n0.250000 0.169089 0.057635 Ca\n0.750000 0.830910 0.942365 Ca\n0.250000 0.669090 0.442365 Ca\n0.750000 0.330910 0.557635 Ca\n0.750000 0.701458 0.784843 Br\n0.250000 0.298541 0.215157 Br\n0.750000 0.476567 0.395177 Br\n0.250000 0.523433 0.604823 Br\n0.750000 0.976567 0.104823 Br\n0.250000 0.663672 0.008420 Br\n0.250000 0.163671 0.491580 Br\n0.750000 0.836328 0.508420 Br\n0.250000 0.798541 0.284843 Br\n0.750000 0.336329 0.991580 Br\n0.250000 0.023433 0.895177 Br\n0.750000 0.201458 0.715157 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Ca-Rb",
"density": 3.674196358846967,
"density_atomic": 0.0302889187588908,
"volume": 660.3074926248181,
"volume_molar": 19.88232332734658,
"formula_full": "Rb4 Ca4 Br12",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-109789",
"created_at": "2022-09-04T14:38:19.777978Z",
"updated_at": "2022-09-04T14:38:19.778003Z",
"structure_string": "Ba2 Ga2 Sn2\n1.0\n4.610025 0.000000 0.000000\n-2.305013 3.992399 0.000000\n-0.000000 -0.000000 10.656392\nBa Ga Sn\n2 2 2\ndirect\n0.000000 0.000000 0.230112 Ba\n0.000000 0.000000 0.769887 Ba\n0.333334 0.666667 0.001601 Ga\n0.666668 0.333333 0.998399 Ga\n0.666668 0.333333 0.556235 Sn\n0.333334 0.666667 0.443765 Sn\n",
"nsites": 6,
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],
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"density": 5.51606586071021,
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"volume": 196.13152561814,
"volume_molar": 19.685527579099748,
"formula_full": "Ba2 Ga2 Sn2",
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"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-108601",
"created_at": "2022-09-04T14:38:18.765141Z",
"updated_at": "2022-09-04T14:38:18.765166Z",
"structure_string": "Rb2 Tl1 Pd1 F6\n1.0\n5.560847 -0.000000 3.210556\n1.853616 5.242817 3.210556\n-0.000000 -0.000000 6.421113\nRb Tl Pd F\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Pd\n0.771077 0.228923 0.228923 F\n0.228924 0.228923 0.771076 F\n0.228924 0.771077 0.771076 F\n0.228924 0.771077 0.228923 F\n0.771077 0.228923 0.771077 F\n0.771078 0.771077 0.228923 F\n",
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"density": 5.284234890340008,
"density_atomic": 0.053417559458483393,
"volume": 187.20435941615958,
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"formula_full": "Rb2 Tl1 Pd1 F6",
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"spacegroup": 225
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{
"id": "jvasp-18252",
"created_at": "2022-09-04T14:38:13.802941Z",
"updated_at": "2022-09-04T14:38:13.802974Z",
"structure_string": "Ca2 In4 Au2\n1.0\n4.601567 0.000000 0.000000\n-2.300784 5.454341 0.000000\n0.000000 0.000000 7.683159\nCa In Au\n2 4 2\ndirect\n0.076657 0.153313 0.750000 Ca\n0.923345 0.846687 0.250000 Ca\n0.365965 0.731928 0.950806 In\n0.365965 0.731928 0.549194 In\n0.634037 0.268072 0.049194 In\n0.634037 0.268072 0.450806 In\n0.790388 0.580775 0.750000 Au\n0.209613 0.419224 0.250000 Au\n",
"nsites": 8,
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],
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},
{
"id": "jvasp-12341",
"created_at": "2022-09-04T14:38:13.800732Z",
"updated_at": "2022-09-04T14:38:13.800758Z",
"structure_string": "Pd2 Pb2 F8\n1.0\n5.358743 0.000000 -2.554002\n-1.217249 5.218662 -2.554002\n-0.020795 -0.026203 6.855160\nPd Pb F\n2 2 8\ndirect\n0.500000 0.000000 0.000000 Pd\n-0.000000 0.500000 0.000000 Pd\n0.749999 0.750000 0.500000 Pb\n0.249999 0.250000 0.500000 Pb\n0.961613 0.461613 0.260875 F\n0.700737 0.200739 0.739125 F\n0.038386 0.538387 0.739125 F\n0.200738 0.038387 0.739125 F\n0.299261 0.799262 0.260875 F\n0.461613 0.299262 0.260875 F\n0.799261 0.961613 0.260875 F\n0.538386 0.700739 0.739125 F\n",
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"volume": 190.99051326180276,
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},
{
"id": "jvasp-37638",
"created_at": "2022-09-04T14:38:05.435858Z",
"updated_at": "2022-09-04T14:38:05.435881Z",
"structure_string": "Sr3 Yb1\n1.0\n0.000000 4.578885 4.578885\n4.578885 -0.000000 4.578885\n4.578885 4.578885 0.000000\nYb Sr\n1 3\ndirect\n0.749999 0.749999 0.749999 Yb\n0.000000 0.000000 0.000000 Sr\n0.499999 0.499999 0.499999 Sr\n0.250000 0.250000 0.250000 Sr\n",
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}
]
}