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{
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"results": [
{
"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",
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{
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"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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"volume": 124.30429552952789,
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"formula_full": "Eu2 Br2 O2",
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{
"id": "jvasp-109628",
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"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,
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"formula_full": "Tl2 Cl6",
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"spacegroup": 12
},
{
"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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],
"chemical_system": "Be-Ca-In",
"density": 3.3641822074768757,
"density_atomic": 0.0397273552631414,
"volume": 100.68628967383478,
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"formula_full": "Ca2 Be1 In1",
"formula_reduced": "Ca2BeIn",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"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,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cl-Ga",
"density": 2.8395764735317868,
"density_atomic": 0.03739084538483916,
"volume": 1069.7805729800048,
"volume_molar": 16.105922981997608,
"formula_full": "Ga12 Cl28",
"formula_reduced": "Ga3Cl7",
"formula_anonymous": "A3B7",
"energy_above_hull": 0.1005444883333333,
"spacegroup": 33
},
{
"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",
"energy_above_hull": 0.1006166666666666,
"spacegroup": 47
},
{
"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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"elements": [
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"density": 5.406846598296114,
"density_atomic": 0.04762003077664933,
"volume": 83.99826574579653,
"volume_molar": 12.646234497926827,
"formula_full": "Mg3 Hg1",
"formula_reduced": "Mg3Hg",
"formula_anonymous": "AB3",
"energy_above_hull": 0.1008295833333333,
"spacegroup": 221
},
{
"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,
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"elements": [
"K",
"Cd",
"O"
],
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"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",
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"spacegroup": 14
},
{
"id": "jvasp-77354",
"created_at": "2022-09-04T14:38:10.483471Z",
"updated_at": "2022-09-04T14:38:10.483497Z",
"structure_string": "Sc1 Cu1 Hg2\n1.0\n-9.626031 -0.000000 -5.557592\n-9.993246 0.558344 6.193626\n-6.802965 9.581822 0.667897\nSc Cu Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 -0.000000 Cu\n0.730943 0.000000 -0.000000 Hg\n0.269057 0.000000 -0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.003708071504081743,
"volume": 1078.7278496644171,
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"formula_full": "Sc1 Cu1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-13848",
"created_at": "2022-09-04T14:37:16.808830Z",
"updated_at": "2022-09-04T14:37:16.808855Z",
"structure_string": "Yb2 Se2\n1.0\n2.472242 -4.282049 -0.000000\n2.472242 4.282049 0.000000\n0.000000 0.000000 5.828644\nYb Se\n2 2\ndirect\n0.666667 0.333333 0.562494 Yb\n0.333333 0.666667 0.062494 Yb\n0.666667 0.333333 0.062506 Se\n0.333333 0.666667 0.562505 Se\n",
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"formula_full": "Yb2 Se2",
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"spacegroup": 194
},
{
"id": "jvasp-59052",
"created_at": "2022-09-04T14:38:34.991405Z",
"updated_at": "2022-09-04T14:38:34.991432Z",
"structure_string": "Sn4 Cl16\n1.0\n0.000000 9.660329 -0.090370\n6.538734 0.000000 0.000000\n0.000000 -2.125495 -9.525124\nSn Cl\n4 16\ndirect\n0.247217 0.080910 0.872578 Sn\n0.752783 0.580910 0.627421 Sn\n0.752783 0.919089 0.127421 Sn\n0.247217 0.419089 0.372579 Sn\n0.563747 0.087436 0.191240 Cl\n0.436254 0.587436 0.308759 Cl\n0.313365 0.414946 0.934382 Cl\n0.686636 0.914945 0.565618 Cl\n0.686636 0.585054 0.065618 Cl\n0.313365 0.085054 0.434382 Cl\n0.056357 0.077703 0.682837 Cl\n0.943643 0.922296 0.317163 Cl\n0.563747 0.412563 0.691240 Cl\n0.056357 0.422296 0.182837 Cl\n0.187059 0.587948 0.560976 Cl\n0.812942 0.087949 0.939024 Cl\n0.812942 0.412051 0.439024 Cl\n0.187058 0.912051 0.060976 Cl\n0.943644 0.577703 0.817162 Cl\n0.436254 0.912563 0.808759 Cl\n",
"nsites": 20,
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"volume": 602.9230131143693,
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"formula_full": "Sn4 Cl16",
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{
"id": "jvasp-5734",
"created_at": "2022-09-04T14:37:51.670913Z",
"updated_at": "2022-09-04T14:37:51.670939Z",
"structure_string": "Sn4 Cl16\n1.0\n0.000000 9.662098 -0.089719\n6.538849 0.000000 0.000000\n0.000000 -2.126545 -9.525955\nSn Cl\n4 16\ndirect\n0.247231 0.081001 0.872667 Sn\n0.752770 0.581001 0.627334 Sn\n0.752770 0.919000 0.127334 Sn\n0.247230 0.418999 0.372667 Sn\n0.563760 0.087245 0.191176 Cl\n0.436241 0.587245 0.308825 Cl\n0.313369 0.415013 0.934532 Cl\n0.686632 0.915013 0.565469 Cl\n0.686631 0.584987 0.065469 Cl\n0.313369 0.084987 0.434531 Cl\n0.056351 0.077773 0.682969 Cl\n0.943650 0.922227 0.317032 Cl\n0.563760 0.412755 0.691176 Cl\n0.056351 0.422227 0.182969 Cl\n0.187109 0.587898 0.561034 Cl\n0.812892 0.087898 0.938967 Cl\n0.812892 0.412102 0.438967 Cl\n0.187109 0.912102 0.061034 Cl\n0.943650 0.577774 0.817032 Cl\n0.436241 0.912755 0.808825 Cl\n",
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"formula_full": "Sn4 Cl16",
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"spacegroup": 14
}
]
}