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{
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{
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"structure_string": "Ba2 Ga7 Ag1\n1.0\n4.619705 0.000000 0.000000\n0.000000 4.619705 0.000000\n0.000000 0.000000 10.999845\nBa Ga Ag\n2 7 1\ndirect\n0.500000 0.000000 0.747635 Ba\n0.000000 0.500000 0.252365 Ba\n0.000000 0.500000 0.872574 Ga\n0.500000 0.000000 0.370384 Ga\n0.500000 0.000000 0.127426 Ga\n0.000000 0.500000 0.629616 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ag\n",
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{
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{
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"structure_string": "Ba8 Ga10 Ag2 Se24\n1.0\n13.948879 0.000000 0.000000\n0.000000 13.948879 0.000000\n0.000000 0.000000 6.628305\nBa Ga Ag Se\n8 10 2 24\ndirect\n0.525724 0.212680 0.955862 Ba\n0.025695 0.287374 0.539403 Ba\n0.474276 0.787320 0.955862 Ba\n0.974305 0.712626 0.539403 Ba\n0.787320 0.525724 0.044138 Ba\n0.712626 0.025695 0.460597 Ba\n0.212680 0.474276 0.044138 Ba\n0.287374 0.974305 0.460597 Ba\n0.742849 0.361968 0.553506 Ga\n0.242939 0.138143 0.949010 Ga\n0.257151 0.638032 0.553506 Ga\n0.757061 0.861857 0.949010 Ga\n0.638032 0.742849 0.446494 Ga\n0.861857 0.242939 0.050990 Ga\n0.361968 0.257151 0.446494 Ga\n0.138143 0.757061 0.050990 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.790577 Ag\n0.500000 0.000000 0.209423 Ag\n0.806850 0.214606 0.707236 Se\n0.307229 0.285271 0.792134 Se\n0.193150 0.785394 0.707236 Se\n0.692771 0.714729 0.792134 Se\n0.785394 0.806850 0.292764 Se\n0.714729 0.307229 0.207866 Se\n0.214606 0.193150 0.292764 Se\n0.285271 0.692771 0.207866 Se\n0.853117 0.495918 0.536334 Se\n0.352238 0.003276 0.958036 Se\n0.146883 0.504082 0.536334 Se\n0.647762 0.996724 0.958036 Se\n0.504082 0.853117 0.463666 Se\n0.996724 0.352238 0.041964 Se\n0.495918 0.146883 0.463666 Se\n0.003276 0.647762 0.041964 Se\n0.603780 0.416212 0.740257 Se\n0.104535 0.083496 0.759949 Se\n0.396220 0.583788 0.740257 Se\n0.895465 0.916504 0.759949 Se\n0.583788 0.603780 0.259743 Se\n0.916504 0.104535 0.240051 Se\n0.416212 0.396220 0.259743 Se\n0.083496 0.895465 0.240051 Se\n",
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{
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{
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"created_at": "2022-09-04T14:41:05.888961Z",
"structure_string": "Ba2 Ag1 Hg1\n1.0\n-6.749469 7.046744 9.541310\n6.749469 -7.046744 9.541310\n6.749469 7.046744 -9.541310\nBa Ag Hg\n2 1 1\ndirect\n0.764543 0.000000 0.764543 Ba\n0.235457 0.000000 0.235457 Ba\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ag",
"Hg"
],
"chemical_system": "Ag-Ba-Hg",
"density": 0.5334271621972856,
"density_atomic": 0.002203605726012615,
"volume": 1815.2067553563352,
"volume_molar": 273.28576473146836,
"formula_full": "Ba2 Ag1 Hg1",
"formula_reduced": "Ba2AgHg",
"formula_anonymous": "ABC2",
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"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.21890947,
"band_gap": 0.1757000000000002,
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"total_magnetization": 1.0056708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.585000Z",
"spacegroup": 71
},
{
"id": "mp-557862",
"created_at": "2022-09-04T14:39:43.483628Z",
"structure_string": "Ba2 Ag4 Hg4 O8\n1.0\n6.984698 0.000000 0.000000\n0.000000 6.984698 0.000000\n0.000000 0.000000 7.158440\nBa Ag Hg O\n2 4 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.750000 0.750000 0.500000 Ag\n0.250000 0.250000 0.500000 Ag\n0.000000 0.500000 0.778335 Hg\n0.000000 0.500000 0.221665 Hg\n0.500000 0.000000 0.221665 Hg\n0.500000 0.000000 0.778335 Hg\n0.293024 0.793024 0.789803 O\n0.206976 0.706976 0.210197 O\n0.706976 0.206976 0.789803 O\n0.793024 0.293024 0.210197 O\n0.206976 0.293024 0.789803 O\n0.706976 0.793024 0.210197 O\n0.293024 0.206976 0.210197 O\n0.793024 0.706976 0.789803 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Ag",
"Hg",
"O"
],
"chemical_system": "Ag-Ba-Hg-O",
"density": 7.781201733227896,
"density_atomic": 0.05154171316529384,
"volume": 349.23169787302476,
"volume_molar": 11.68401356913971,
"formula_full": "Ba2 Ag4 Hg4 O8",
"formula_reduced": "BaAg2(HgO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -76.17997292999999,
"energy_per_atom": -4.232220718333333,
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"updated_at": "2021-11-28T01:34:40.304000Z",
"spacegroup": 125
},
{
"id": "mp-1195568",
"created_at": "2022-09-04T14:40:30.601120Z",
"structure_string": "Ba16 In4 Ag4 S24\n1.0\n9.005266 0.000000 0.000000\n0.000000 8.832552 0.000000\n0.000000 4.336490 17.472182\nBa In Ag S\n16 4 4 24\ndirect\n0.580423 0.782613 0.714320 Ba\n0.080423 0.217387 0.785680 Ba\n0.419577 0.217387 0.285680 Ba\n0.919577 0.782613 0.214320 Ba\n0.577101 0.254232 0.714632 Ba\n0.077101 0.745768 0.785368 Ba\n0.422899 0.745768 0.285368 Ba\n0.922899 0.254232 0.214632 Ba\n0.758294 0.903245 0.958848 Ba\n0.258294 0.096755 0.541152 Ba\n0.241706 0.096755 0.041152 Ba\n0.741706 0.903245 0.458848 Ba\n0.265592 0.609907 0.540255 Ba\n0.765592 0.390093 0.959745 Ba\n0.734408 0.390093 0.459745 Ba\n0.234408 0.609907 0.040255 Ba\n0.880676 0.556378 0.632307 In\n0.380676 0.443622 0.867693 In\n0.119324 0.443622 0.367693 In\n0.619324 0.556378 0.132307 In\n0.371896 0.938153 0.866494 Ag\n0.871896 0.061847 0.633506 Ag\n0.628104 0.061847 0.133506 Ag\n0.128104 0.938153 0.366494 Ag\n0.014310 0.336118 0.597349 S\n0.514310 0.663882 0.902651 S\n0.985690 0.663882 0.402651 S\n0.485690 0.336118 0.097349 S\n0.820217 0.487690 0.771424 S\n0.320217 0.512310 0.728576 S\n0.179783 0.512310 0.228576 S\n0.679783 0.487690 0.271424 S\n0.629118 0.589835 0.573547 S\n0.129118 0.410165 0.926453 S\n0.370882 0.410165 0.426453 S\n0.870882 0.589835 0.073547 S\n0.009639 0.815030 0.598133 S\n0.509639 0.184970 0.901867 S\n0.990361 0.184970 0.401867 S\n0.490361 0.815030 0.098133 S\n0.811740 0.987218 0.778966 S\n0.311740 0.012782 0.721034 S\n0.188260 0.012782 0.221034 S\n0.688260 0.987218 0.278966 S\n0.614218 0.094919 0.569731 S\n0.114218 0.905081 0.930269 S\n0.385782 0.905081 0.430269 S\n0.885782 0.094919 0.069731 S\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"In",
"Ag",
"S"
],
"chemical_system": "Ag-Ba-In-S",
"density": 4.6092395718396855,
"density_atomic": 0.03453912601360302,
"volume": 1389.7282745688326,
"volume_molar": 17.435706849177997,
"formula_full": "Ba16 In4 Ag4 S24",
"formula_reduced": "Ba4InAgS6",
"formula_anonymous": "ABC4D6",
"energy": -238.82745522,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.319000Z",
"spacegroup": 14
}
]
}