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{
"id": "jvasp-91949",
"created_at": "2022-09-04T14:35:42.896315Z",
"updated_at": "2022-09-04T14:35:42.896335Z",
"structure_string": "Ce1 Mg6 Al1\n1.0\n7.047364 0.547824 0.000000\n-3.049254 5.281462 0.000000\n0.000000 0.000000 4.934197\nCe Mg Al\n1 6 1\ndirect\n0.114484 0.807240 0.250000 Ce\n0.631771 0.309769 0.250000 Mg\n0.631771 0.822000 0.250000 Mg\n0.348880 0.169566 0.750000 Mg\n0.348880 0.679315 0.750000 Mg\n0.912997 0.206499 0.750000 Mg\n0.791834 0.645917 0.750000 Mg\n0.219382 0.359690 0.250000 Al\n",
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{
"id": "jvasp-107999",
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"updated_at": "2022-09-04T14:35:42.037347Z",
"structure_string": "Yb2 Ag1 Sb1\n1.0\n4.541945 -0.000000 2.622293\n1.513982 4.282187 2.622293\n-0.000000 -0.000000 5.244586\nYb Ag Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750001 0.749999 Yb\n0.500000 0.500000 0.499999 Ag\n0.000000 0.000000 0.000000 Sb\n",
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{
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"updated_at": "2022-09-04T14:35:40.719402Z",
"structure_string": "Ba1 Ga1 Br1\n1.0\n-0.000000 3.929240 3.929240\n3.929240 0.000000 3.929240\n3.929240 3.929240 -0.000000\nBa Ga Br\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ba-Br-Ga",
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"volume": 121.32649887493007,
"volume_molar": 24.35484180476035,
"formula_full": "Ba1 Ga1 Br1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-64584",
"created_at": "2022-09-04T14:35:41.603769Z",
"updated_at": "2022-09-04T14:35:41.603796Z",
"structure_string": "Ba4 Na1 Ge1\n1.0\n0.000000 5.104615 5.104615\n5.104615 -0.000000 5.104615\n5.104615 5.104615 0.000000\nBa Na Ge\n4 1 1\ndirect\n0.131019 0.622995 0.622995 Ba\n0.622995 0.622995 0.622995 Ba\n0.622995 0.131019 0.622995 Ba\n0.622995 0.622995 0.131019 Ba\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Ge\n",
"nsites": 6,
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"elements": [
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"Ge"
],
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"density_atomic": 0.022554451903188284,
"volume": 266.0228688222676,
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"formula_full": "Ba4 Na1 Ge1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-90282",
"created_at": "2022-09-04T14:35:42.920353Z",
"updated_at": "2022-09-04T14:35:42.920377Z",
"structure_string": "Pr3 Cd3 Ga3\n1.0\n0.000000 0.000000 -4.489187\n-3.742205 -6.481689 0.000000\n-3.742212 6.481693 0.000000\nPr Cd Ga\n3 3 3\ndirect\n0.500000 0.582798 -0.000000 Pr\n0.500000 0.417180 0.417192 Pr\n0.500000 0.999987 0.582807 Pr\n0.000000 0.248567 -0.000000 Cd\n0.000000 0.751411 0.751419 Cd\n0.000000 -0.000010 0.248580 Cd\n0.000000 0.333321 0.666667 Ga\n0.000000 0.666654 0.333331 Ga\n0.500000 -0.000010 0.000000 Ga\n",
"nsites": 9,
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"elements": [
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"density": 7.389496975385441,
"density_atomic": 0.04132648927475188,
"volume": 217.77799561354186,
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"formula_full": "Pr3 Cd3 Ga3",
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"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-91402",
"created_at": "2022-09-04T14:35:53.439344Z",
"updated_at": "2022-09-04T14:35:53.439367Z",
"structure_string": "Ba4 Mg6 F20\n1.0\n5.697595 0.000000 -1.832872\n-0.902879 7.260793 -2.806652\n0.004954 0.010640 9.787492\nBa Mg F\n4 6 20\ndirect\n0.717436 0.315029 0.434875 Ba\n0.282562 0.684971 0.565124 Ba\n0.614027 0.719592 0.228056 Ba\n0.385972 0.280408 0.771944 Ba\n0.253734 -0.000000 0.000000 Mg\n0.177197 0.016179 0.354395 Mg\n0.746265 -0.000000 0.000000 Mg\n0.073825 0.453853 0.147651 Mg\n0.926173 0.546147 0.852348 Mg\n0.822801 0.983821 0.645605 Mg\n0.866345 0.256602 0.732691 F\n0.780513 0.500000 0.000000 F\n0.219486 0.500000 0.000000 F\n0.517107 0.180965 0.034215 F\n0.482891 0.819035 0.965785 F\n0.236520 0.281027 0.473041 F\n0.763478 0.718973 0.526959 F\n0.133653 0.743397 0.267309 F\n0.021788 0.181971 0.043576 F\n0.089840 0.526911 0.704154 F\n0.614313 0.526911 0.704154 F\n0.910158 0.473089 0.295845 F\n0.385686 0.473089 0.295845 F\n-0.000000 -0.000000 0.500000 F\n0.636347 0.973910 0.778625 F\n0.857722 0.026090 0.221374 F\n0.363651 0.026090 0.221374 F\n0.142276 0.973910 0.778625 F\n0.978210 0.818028 0.956424 F\n0.499999 -0.000000 0.500000 F\n",
"nsites": 30,
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"elements": [
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"formula_full": "Ba4 Mg6 F20",
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"spacegroup": 12
},
{
"id": "jvasp-92640",
"created_at": "2022-09-04T14:35:50.778288Z",
"updated_at": "2022-09-04T14:35:50.778313Z",
"structure_string": "Sr1 Cu2 Sn2\n1.0\n-0.000000 4.347541 -0.000000\n-0.018578 -0.000000 4.869893\n5.379543 -2.173770 -1.792696\nSr Cu Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.258520 0.859237 0.517040 Cu\n0.741479 0.140762 0.482959 Cu\n0.643007 0.570134 0.286014 Sn\n0.356992 0.429864 0.713985 Sn\n",
"nsites": 5,
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"elements": [
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"Cu",
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],
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"density": 6.600218528676561,
"density_atomic": 0.04395557607091095,
"volume": 113.75121081188412,
"volume_molar": 13.700516062592001,
"formula_full": "Sr1 Cu2 Sn2",
"formula_reduced": "Sr(CuSn)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-64655",
"created_at": "2022-09-04T14:35:41.499324Z",
"updated_at": "2022-09-04T14:35:41.499350Z",
"structure_string": "Ba4 Cu1 Hg1\n1.0\n-0.000000 5.005448 5.005448\n5.005448 0.000000 5.005448\n5.005448 5.005448 0.000000\nBa Cu Hg\n4 1 1\ndirect\n0.124920 0.625027 0.625027 Ba\n0.625027 0.625027 0.625027 Ba\n0.625027 0.124920 0.625027 Ba\n0.625027 0.625027 0.124920 Ba\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 6,
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],
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"density": 5.385399181063166,
"density_atomic": 0.023921719450896772,
"volume": 250.81809074452102,
"volume_molar": 25.174364126965976,
"formula_full": "Ba4 Cu1 Hg1",
"formula_reduced": "Ba4CuHg",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-90847",
"created_at": "2022-09-04T14:35:46.418582Z",
"updated_at": "2022-09-04T14:35:46.418603Z",
"structure_string": "Sr2 Zn2 As2 F2\n1.0\n4.128799 0.000000 0.000000\n-0.000000 4.128799 0.000000\n-0.000000 -0.000000 9.111187\nSr Zn As F\n2 2 2 2\ndirect\n0.750000 0.750000 0.846135 Sr\n0.250000 0.250000 0.153865 Sr\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.750000 0.750000 0.327560 As\n0.250000 0.250000 0.672441 As\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
"nsites": 8,
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"elements": [
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"density": 5.280364815613863,
"density_atomic": 0.05150715294689996,
"volume": 155.3182333383366,
"volume_molar": 11.691853296974847,
"formula_full": "Sr2 Zn2 As2 F2",
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"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
"id": "jvasp-98126",
"created_at": "2022-09-04T14:35:47.380605Z",
"updated_at": "2022-09-04T14:35:47.380645Z",
"structure_string": "La4 Ga24 Pd2\n1.0\n6.207575 -0.000000 0.000000\n-0.000000 6.207575 -0.000000\n-0.000000 -0.000000 15.623234\nLa Ga Pd\n4 24 2\ndirect\n0.250000 0.750001 0.755213 La\n0.250000 0.750001 0.244787 La\n0.750001 0.250000 0.755213 La\n0.750001 0.250000 0.244787 La\n0.250000 0.250000 0.342372 Ga\n0.000272 0.500273 0.087728 Ga\n0.750001 0.750001 0.816704 Ga\n0.427870 0.572131 0.428710 Ga\n0.750001 0.750001 0.183296 Ga\n0.499728 0.999729 0.087728 Ga\n0.500273 0.499728 0.087728 Ga\n0.999729 0.499728 0.912272 Ga\n0.750001 0.750001 0.657628 Ga\n0.999729 0.000272 0.087728 Ga\n0.250000 0.250000 0.183296 Ga\n0.927870 0.072131 0.571290 Ga\n0.750001 0.750001 0.342372 Ga\n0.250000 0.250000 0.816704 Ga\n0.572131 0.427870 0.571290 Ga\n0.927870 0.427870 0.428710 Ga\n0.250000 0.250000 0.657628 Ga\n0.072131 0.927870 0.428710 Ga\n0.500273 0.000272 0.912272 Ga\n0.427870 0.927870 0.571290 Ga\n0.572131 0.072131 0.428710 Ga\n0.000272 0.999729 0.912272 Ga\n0.499728 0.500273 0.912272 Ga\n0.072131 0.572131 0.571290 Ga\n0.250000 0.750001 0.000000 Pd\n0.750001 0.250000 0.000000 Pd\n",
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],
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"density_atomic": 0.04983177607970978,
"volume": 602.0255018005515,
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"formula_full": "La4 Ga24 Pd2",
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"formula_anonymous": "AB2C12",
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"spacegroup": 125
},
{
"id": "jvasp-105668",
"created_at": "2022-09-04T14:35:42.695671Z",
"updated_at": "2022-09-04T14:35:42.695694Z",
"structure_string": "Rb2 Cu1 Sb1 Cl6\n1.0\n6.312934 -0.000000 3.644774\n2.104312 5.951891 3.644774\n-0.000000 -0.000000 7.289548\nRb Cu Sb Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.741346 0.258654 0.258654 Cl\n0.258654 0.258654 0.741346 Cl\n0.258653 0.741346 0.741346 Cl\n0.258653 0.741346 0.258653 Cl\n0.741346 0.258654 0.741346 Cl\n0.741346 0.741346 0.258653 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.03651011340203833,
"volume": 273.8967115736679,
"volume_molar": 16.494445507977492,
"formula_full": "Rb2 Cu1 Sb1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-92946",
"created_at": "2022-09-04T14:35:59.635634Z",
"updated_at": "2022-09-04T14:35:59.635665Z",
"structure_string": "Hf1 Mg6 Ga1\n1.0\n6.369944 0.218086 0.000000\n-2.996104 5.189404 0.000000\n0.000000 0.000000 4.999048\nHf Mg Ga\n1 6 1\ndirect\n0.146337 0.823168 0.250000 Hf\n0.652202 0.325453 0.250000 Mg\n0.652202 0.826747 0.250000 Mg\n0.342818 0.165356 0.750000 Mg\n0.342818 0.677463 0.750000 Mg\n0.861662 0.180833 0.750000 Mg\n0.837391 0.668696 0.750000 Mg\n0.164569 0.332283 0.250000 Ga\n",
"nsites": 8,
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"formula_full": "Hf1 Mg6 Ga1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
}
]
}