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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4031",
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{
"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",
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"volume": 258.95136615571283,
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"formula_full": "K4 Cd4 O6",
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{
"id": "jvasp-37195",
"created_at": "2022-09-04T14:37:55.750184Z",
"updated_at": "2022-09-04T14:37:55.750227Z",
"structure_string": "Mg3 Hg1\n1.0\n4.379489 0.000000 0.000000\n0.000000 4.379489 0.000000\n-0.000000 -0.000000 4.379489\nMg Hg\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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{
"id": "jvasp-120314",
"created_at": "2022-09-04T14:38:51.621541Z",
"updated_at": "2022-09-04T14:38:51.621556Z",
"structure_string": "Mg1 Br2\n1.0\n3.662634 0.000000 0.000000\n0.000000 4.279996 0.000000\n0.000000 0.000000 7.154105\nMg Br\n1 2\ndirect\n0.466649 0.000000 0.000000 Mg\n-0.033324 0.000000 0.752112 Br\n-0.033324 0.000000 0.247889 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-Mg",
"density": 2.7260973234403765,
"density_atomic": 0.02675032476721992,
"volume": 112.14817113832675,
"volume_molar": 22.512402419052435,
"formula_full": "Mg1 Br2",
"formula_reduced": "MgBr2",
"formula_anonymous": "AB2",
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"spacegroup": 47
},
{
"id": "jvasp-98408",
"created_at": "2022-09-04T14:35:44.852127Z",
"updated_at": "2022-09-04T14:35:44.852163Z",
"structure_string": "Ga12 Cl28\n1.0\n8.851187 0.000000 0.000000\n0.000000 10.364258 0.000000\n0.000000 0.000000 11.661515\nGa Cl\n12 28\ndirect\n0.850720 0.130606 0.393502 Ga\n0.121225 0.263095 0.888401 Ga\n0.649281 0.130606 0.893502 Ga\n0.149281 0.630607 0.606498 Ga\n0.575840 0.496971 0.825902 Ga\n0.878776 0.763096 0.111598 Ga\n0.350720 0.630607 0.106498 Ga\n0.924160 0.496971 0.325902 Ga\n0.621225 0.763096 0.611598 Ga\n0.424160 -0.003029 0.174098 Ga\n0.075840 -0.003029 0.674098 Ga\n0.378776 0.263095 0.388401 Ga\n0.323722 0.936653 0.012351 Cl\n0.697029 0.820844 -0.003303 Cl\n0.248237 0.134152 0.257201 Cl\n0.982205 0.913874 0.213400 Cl\n0.960665 0.130880 0.971156 Cl\n0.460665 0.630880 0.528843 Cl\n0.627965 0.116728 0.157413 Cl\n0.251764 0.134152 0.757200 Cl\n0.446799 0.835296 0.291916 Cl\n0.176278 0.936653 0.512351 Cl\n0.372036 0.616729 0.842587 Cl\n0.872036 0.116728 0.657412 Cl\n0.053201 0.835296 0.791916 Cl\n0.039335 0.630880 0.028843 Cl\n0.539335 0.130880 0.471156 Cl\n0.748237 0.634152 0.242799 Cl\n0.482205 0.413874 0.286600 Cl\n0.802971 0.820844 0.496697 Cl\n0.302971 0.320844 0.003303 Cl\n0.676279 0.436653 0.987648 Cl\n0.823722 0.436653 0.487648 Cl\n0.017795 0.413874 0.786600 Cl\n0.751764 0.634152 0.742799 Cl\n0.197029 0.320844 0.503303 Cl\n0.127965 0.616729 0.342587 Cl\n0.946799 0.335296 0.208084 Cl\n0.517795 0.913874 0.713400 Cl\n0.553201 0.335296 0.708084 Cl\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Cl-Ga",
"density": 2.8395764735317868,
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"volume": 1069.7805729800048,
"volume_molar": 16.105922981997608,
"formula_full": "Ga12 Cl28",
"formula_reduced": "Ga3Cl7",
"formula_anonymous": "A3B7",
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"spacegroup": 33
},
{
"id": "jvasp-74740",
"created_at": "2022-09-04T14:35:46.172256Z",
"updated_at": "2022-09-04T14:35:46.172280Z",
"structure_string": "Ca2 Be1 In1\n1.0\n5.211609 0.000000 -0.000000\n0.000000 5.211609 0.000000\n0.000000 0.000000 3.707035\nCa Be In\n2 1 1\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500001 Be\n0.500000 0.500000 0.500001 In\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.3641822074768757,
"density_atomic": 0.0397273552631414,
"volume": 100.68628967383478,
"volume_molar": 15.158675225449187,
"formula_full": "Ca2 Be1 In1",
"formula_reduced": "Ca2BeIn",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-109628",
"created_at": "2022-09-04T14:38:10.340491Z",
"updated_at": "2022-09-04T14:38:10.340526Z",
"structure_string": "Tl2 Cl6\n1.0\n6.541849 -0.000237 1.062306\n-3.524941 5.510951 1.062306\n0.075010 0.137015 6.309013\nTl Cl\n2 6\ndirect\n0.833609 0.166390 0.000001 Tl\n0.166391 0.833609 0.000001 Tl\n0.417592 0.074956 0.251976 Cl\n0.582408 0.925042 0.748025 Cl\n0.925043 0.582407 0.748025 Cl\n0.074956 0.417591 0.251976 Cl\n0.762744 0.762744 0.256890 Cl\n0.237255 0.237254 0.743111 Cl\n",
"nsites": 8,
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"elements": [
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"density": 4.575648702427816,
"density_atomic": 0.035470163622852956,
"volume": 225.5416717290164,
"volume_molar": 16.978046179973116,
"formula_full": "Tl2 Cl6",
"formula_reduced": "TlCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.10027453375,
"spacegroup": 12
},
{
"id": "jvasp-96250",
"created_at": "2022-09-04T14:36:07.627029Z",
"updated_at": "2022-09-04T14:36:07.627049Z",
"structure_string": "Eu2 Br2 O2\n1.0\n3.919083 -0.000000 0.000000\n-0.000000 3.919083 -0.000000\n0.000000 -0.000000 8.093143\nEu Br O\n2 2 2\ndirect\n0.250000 0.250000 0.144780 Eu\n0.749999 0.749999 0.855220 Eu\n0.250000 0.250000 0.657576 Br\n0.749999 0.749999 0.342423 Br\n0.250000 0.749999 0.000000 O\n0.749999 0.250000 0.000000 O\n",
"nsites": 6,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Eu-O",
"density": 6.62235362475944,
"density_atomic": 0.04826864570078134,
"volume": 124.30429552952789,
"volume_molar": 12.476299412524261,
"formula_full": "Eu2 Br2 O2",
"formula_reduced": "EuBrO",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-3840",
"created_at": "2022-09-04T14:35:47.633641Z",
"updated_at": "2022-09-04T14:35:47.633673Z",
"structure_string": "In2 Br2 O2\n1.0\n3.676645 0.000000 0.000000\n0.000000 4.092822 0.000000\n0.000000 0.000000 8.706627\nIn Br O\n2 2 2\ndirect\n0.500001 0.500000 0.883684 In\n0.000000 0.000000 0.116317 In\n0.000000 0.500000 0.657904 Br\n0.500001 0.000000 0.342096 Br\n0.000000 0.500000 0.037814 O\n0.500001 0.000000 0.962186 O\n",
"nsites": 6,
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"elements": [
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"Br",
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],
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"density": 5.341500104205166,
"density_atomic": 0.045795916563093966,
"volume": 131.0160479424771,
"volume_molar": 13.14995137547509,
"formula_full": "In2 Br2 O2",
"formula_reduced": "InBrO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.1002591916666668,
"spacegroup": 59
},
{
"id": "jvasp-79164",
"created_at": "2022-09-04T14:38:03.415799Z",
"updated_at": "2022-09-04T14:38:03.415828Z",
"structure_string": "Mg3 Ga1\n1.0\n6.168729 -0.137430 0.000000\n-1.601690 2.774210 -0.000000\n0.000000 0.000000 4.951562\nMg Ga\n3 1\ndirect\n0.671581 0.671581 0.250000 Mg\n0.324592 0.324592 0.750000 Mg\n0.834642 0.334642 0.750000 Mg\n0.169185 0.669185 0.250000 Ga\n",
"nsites": 4,
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"elements": [
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"density": 2.8315839156295275,
"density_atomic": 0.047819506497751955,
"volume": 83.64787286518828,
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"formula_full": "Mg3 Ga1",
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"formula_anonymous": "AB3",
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{
"id": "jvasp-92890",
"created_at": "2022-09-04T14:36:19.962636Z",
"updated_at": "2022-09-04T14:36:19.962662Z",
"structure_string": "Mg6 Cr1 Bi1\n1.0\n6.367573 0.024961 0.000000\n-3.162170 5.526960 0.000000\n0.000000 0.000000 5.105344\nMg Cr Bi\n6 1 1\ndirect\n0.158912 0.814844 0.250000 Mg\n0.685156 0.341088 0.250000 Mg\n0.665241 0.834759 0.250000 Mg\n0.330510 0.659746 0.749999 Mg\n0.840253 0.169490 0.749999 Mg\n0.829430 0.670569 0.749999 Mg\n0.160668 0.339332 0.250000 Cr\n0.329827 0.170173 0.749999 Bi\n",
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],
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"volume": 180.07698110231678,
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"formula_full": "Mg6 Cr1 Bi1",
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"formula_anonymous": "ABC6",
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},
{
"id": "jvasp-108600",
"created_at": "2022-09-04T14:37:53.473718Z",
"updated_at": "2022-09-04T14:37:53.473748Z",
"structure_string": "Rb2 Na1 Ta1 F6\n1.0\n5.312688 -0.000000 3.067282\n1.770896 5.008851 3.067282\n-0.000000 -0.000000 6.134564\nRb Na Ta F\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Ta\n0.758708 0.241293 0.241292 F\n0.241293 0.241293 0.758706 F\n0.241294 0.758707 0.758706 F\n0.241294 0.758707 0.241292 F\n0.758708 0.241293 0.758706 F\n0.758708 0.758707 0.241292 F\n",
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"spacegroup": 225
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{
"id": "jvasp-56203",
"created_at": "2022-09-04T14:37:29.349225Z",
"updated_at": "2022-09-04T14:37:29.349247Z",
"structure_string": "Ba1 Li2 Mg2 Ge2\n1.0\n4.456258 0.012031 7.984281\n2.086598 3.937573 7.984281\n0.019931 0.012031 9.143663\nBa Li Mg Ge\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.570368 0.570366 0.570367 Li\n0.429633 0.429632 0.429633 Li\n0.136093 0.136093 0.136093 Mg\n0.863908 0.863906 0.863907 Mg\n0.756968 0.756966 0.756967 Ge\n0.243033 0.243033 0.243033 Ge\n",
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"formula_full": "Ba1 Li2 Mg2 Ge2",
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"formula_anonymous": "AB2C2D2",
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}
]
}