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{
"id": "jvasp-69046",
"created_at": "2022-09-04T14:35:51.096837Z",
"updated_at": "2022-09-04T14:35:51.096864Z",
"structure_string": "Ba2 In1 Te1\n1.0\n0.000000 4.248870 4.248870\n4.248870 0.000000 4.248870\n4.248870 4.248870 0.000000\nBa In Te\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Te\n",
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{
"id": "jvasp-68723",
"created_at": "2022-09-04T14:36:02.220463Z",
"updated_at": "2022-09-04T14:36:02.220494Z",
"structure_string": "Be1 Zn2 Cl1\n1.0\n-1.784205 1.784205 5.810302\n1.784205 -1.784205 5.810302\n1.784205 1.784205 -5.810302\nBe Zn Cl\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Zn\n0.250000 0.749999 0.499999 Zn\n0.749999 0.250000 0.499999 Cl\n",
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{
"id": "jvasp-91901",
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"updated_at": "2022-09-04T14:35:53.696818Z",
"structure_string": "Ce1 Mg7\n1.0\n6.667764 -0.000000 -0.000000\n-3.333882 5.774452 0.000000\n0.000000 0.000000 5.144415\nCe Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Ce\n0.176378 0.838189 0.250000 Mg\n0.661811 0.323622 0.250000 Mg\n0.661811 0.838189 0.250000 Mg\n0.336242 0.163758 0.750001 Mg\n0.336242 0.672486 0.750001 Mg\n0.827514 0.163758 0.750001 Mg\n0.833333 0.666667 0.750001 Mg\n",
"nsites": 8,
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"spacegroup": 187
},
{
"id": "jvasp-64724",
"created_at": "2022-09-04T14:35:47.989652Z",
"updated_at": "2022-09-04T14:35:47.989677Z",
"structure_string": "Ba4 Ga1 Cu1\n1.0\n0.000000 4.961917 4.961917\n4.961917 0.000000 4.961917\n4.961917 4.961917 0.000000\nBa Ga Cu\n4 1 1\ndirect\n0.124271 0.625244 0.625244 Ba\n0.625244 0.625244 0.625244 Ba\n0.625244 0.124271 0.625244 Ba\n0.625244 0.625244 0.124271 Ba\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.638977498287351,
"density_atomic": 0.024556856284474893,
"volume": 244.3309489819861,
"volume_molar": 24.52325611323165,
"formula_full": "Ba4 Ga1 Cu1",
"formula_reduced": "Ba4GaCu",
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},
{
"id": "jvasp-65640",
"created_at": "2022-09-04T14:36:01.734489Z",
"updated_at": "2022-09-04T14:36:01.734523Z",
"structure_string": "Ba1 Ga2 Cl1\n1.0\n-2.121640 2.121640 6.595719\n2.121640 -2.121640 6.595719\n2.121640 2.121640 -6.595719\nBa Ga Cl\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.750000 0.250000 0.500000 Cl\n",
"nsites": 4,
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"formula_full": "Ba1 Ga2 Cl1",
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"spacegroup": 139
},
{
"id": "jvasp-3309",
"created_at": "2022-09-04T14:35:51.736290Z",
"updated_at": "2022-09-04T14:35:51.736308Z",
"structure_string": "K4 Cu2 As2\n1.0\n5.875420 0.000000 0.000000\n0.000000 6.019678 -1.701428\n0.000000 0.016258 6.255486\nK Cu As\n4 2 2\ndirect\n0.250000 0.023218 0.683554 K\n0.750000 0.976783 0.316447 K\n0.750000 0.316447 0.976783 K\n0.250000 0.683554 0.023217 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.250000 0.255186 0.255186 As\n0.750000 0.744814 0.744814 As\n",
"nsites": 8,
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"elements": [
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"formula_full": "K4 Cu2 As2",
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{
"id": "jvasp-91878",
"created_at": "2022-09-04T14:36:01.987650Z",
"updated_at": "2022-09-04T14:36:01.987680Z",
"structure_string": "Y1 Mg7\n1.0\n6.618014 -0.000000 0.000000\n-3.309008 5.731367 -0.000000\n-0.000000 -0.000000 5.137178\nY Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Y\n0.173641 0.836820 0.250000 Mg\n0.663180 0.326359 0.250000 Mg\n0.663180 0.836820 0.250000 Mg\n0.335766 0.164234 0.750000 Mg\n0.335766 0.671535 0.750000 Mg\n0.828464 0.164234 0.750000 Mg\n0.833332 0.666667 0.750000 Mg\n",
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"density_atomic": 0.0410562682862649,
"volume": 194.8545333984079,
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"spacegroup": 187
},
{
"id": "jvasp-67817",
"created_at": "2022-09-04T14:35:50.398632Z",
"updated_at": "2022-09-04T14:35:50.398647Z",
"structure_string": "Be1 Ga1 Cu4\n1.0\n-0.000000 3.386880 3.386880\n3.386880 0.000000 3.386880\n3.386880 3.386880 -0.000000\nBe Ga Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Ga\n0.123883 0.625372 0.625372 Cu\n0.625372 0.625372 0.625372 Cu\n0.625372 0.123883 0.625372 Cu\n0.625372 0.625372 0.123883 Cu\n",
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"elements": [
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"Ga",
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"density_atomic": 0.07721858271259271,
"volume": 77.70150382495336,
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"formula_full": "Be1 Ga1 Cu4",
"formula_reduced": "BeGaCu4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-65637",
"created_at": "2022-09-04T14:35:50.377590Z",
"updated_at": "2022-09-04T14:35:50.377609Z",
"structure_string": "Ba1 Tl1 Br2\n1.0\n4.166114 -0.000000 -0.000000\n0.000000 4.166114 -0.000000\n0.000000 0.000000 7.645792\nBa Tl Br\n1 1 2\ndirect\n0.499999 0.499999 0.000000 Ba\n0.499999 0.499999 0.500000 Tl\n0.000000 0.000000 0.229527 Br\n0.000000 0.000000 0.770473 Br\n",
"nsites": 4,
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"Tl",
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],
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"density": 6.2755400245841155,
"density_atomic": 0.030142218448355386,
"volume": 132.70423365995634,
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"formula_full": "Ba1 Tl1 Br2",
"formula_reduced": "BaTlBr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-65113",
"created_at": "2022-09-04T14:36:02.022627Z",
"updated_at": "2022-09-04T14:36:02.022652Z",
"structure_string": "Be1 Cd4 Rh1\n1.0\n0.000000 3.863659 3.863659\n3.863659 0.000000 3.863659\n3.863659 3.863659 -0.000000\nBe Cd Rh\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.125431 0.624856 0.624856 Cd\n0.624856 0.624856 0.624856 Cd\n0.624856 0.125431 0.624856 Cd\n0.624856 0.624856 0.125431 Cd\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 6,
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"volume": 115.35232798896342,
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"spacegroup": 216
},
{
"id": "jvasp-21525",
"created_at": "2022-09-04T14:35:53.982430Z",
"updated_at": "2022-09-04T14:35:53.982450Z",
"structure_string": "Rb6 Zn6 F18\n1.0\n2.971187 -5.146247 -0.000000\n2.971187 5.146247 0.000000\n0.000000 -0.000000 14.572833\nRb Zn F\n6 6 18\ndirect\n0.333333 0.666668 0.595900 Rb\n0.666668 0.333333 0.095900 Rb\n0.666668 0.333333 0.404100 Rb\n0.333333 0.666668 0.904100 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666668 0.153662 Zn\n0.666668 0.333333 0.846338 Zn\n0.333333 0.666668 0.346338 Zn\n0.666668 0.333333 0.653662 Zn\n0.669034 0.834517 0.419894 F\n0.969425 0.484712 0.750000 F\n0.030576 0.515289 0.250000 F\n0.484712 0.969425 0.250000 F\n0.515289 0.484712 0.750000 F\n0.834517 0.165484 0.919894 F\n0.165484 0.330967 0.419894 F\n0.330967 0.165484 0.919894 F\n0.330967 0.165484 0.580106 F\n0.165484 0.834517 0.080106 F\n0.165484 0.330967 0.080106 F\n0.165484 0.834517 0.419894 F\n0.669034 0.834517 0.080106 F\n0.515289 0.030576 0.750000 F\n0.834517 0.165484 0.580106 F\n0.834517 0.669034 0.580106 F\n0.834517 0.669034 0.919894 F\n0.484712 0.515289 0.250000 F\n",
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},
{
"id": "jvasp-86781",
"created_at": "2022-09-04T14:35:50.966264Z",
"updated_at": "2022-09-04T14:35:50.966279Z",
"structure_string": "Rb4 Fe2 I8\n1.0\n7.109104 0.000000 -2.586618\n0.000000 8.012516 0.000000\n0.039306 0.000000 10.325033\nRb Fe I\n4 2 8\ndirect\n0.199243 0.743885 0.037459 Rb\n0.297364 0.743859 0.587660 Rb\n0.702636 0.243858 0.412339 Rb\n0.800757 0.243884 0.962541 Rb\n0.801823 0.744139 0.214131 Fe\n0.198177 0.244139 0.785868 Fe\n0.632258 0.744464 0.944896 I\n0.582323 0.744300 0.362297 I\n0.028471 0.487893 0.279584 I\n0.367742 0.244464 0.055103 I\n0.971115 0.500163 0.720285 I\n0.417677 0.244299 0.637703 I\n0.971529 0.987893 0.720416 I\n0.028885 0.000163 0.279715 I\n",
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}