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{
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{
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},
{
"id": "mp-1101818",
"created_at": "2022-09-04T14:42:47.372328Z",
"structure_string": "Ba2 La2 Ag2 Se6\n1.0\n2.203873 -7.182246 0.000000\n2.203873 7.182246 0.000000\n0.000000 0.000000 11.292947\nBa La Ag Se\n2 2 2 6\ndirect\n0.252559 0.747441 0.250000 Ba\n0.747441 0.252559 0.750000 Ba\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.532218 0.467782 0.250000 Ag\n0.467782 0.532218 0.750000 Ag\n0.640128 0.359871 0.441426 Se\n0.359872 0.640128 0.558574 Se\n0.640128 0.359871 0.058574 Se\n0.359872 0.640128 0.941426 Se\n0.921115 0.078885 0.250000 Se\n0.078885 0.921115 0.750000 Se\n",
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"spacegroup": 63
},
{
"id": "mp-553874",
"created_at": "2022-09-04T14:46:59.034199Z",
"structure_string": "Ba2 La1 Ag5 S6\n1.0\n2.144624 7.075703 0.000000\n-2.144624 7.075703 0.000000\n0.000000 1.022818 11.297318\nBa La Ag S\n2 1 5 6\ndirect\n0.749143 0.749143 0.707292 Ba\n0.250857 0.250857 0.292708 Ba\n0.500000 0.500000 0.500000 La\n0.648638 0.648638 0.035150 Ag\n0.351362 0.351362 0.964850 Ag\n0.019072 0.019072 0.744479 Ag\n0.980928 0.980928 0.255521 Ag\n0.000000 0.000000 0.000000 Ag\n0.413657 0.413657 0.742189 S\n0.157362 0.157362 0.898781 S\n0.842638 0.842638 0.101219 S\n0.586343 0.586343 0.257811 S\n0.868822 0.868822 0.448803 S\n0.131178 0.131178 0.551197 S\n",
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{
"id": "mp-1223499",
"created_at": "2022-09-04T14:41:45.605684Z",
"structure_string": "K1 Ba1 Ag2 Te4\n1.0\n-2.295687 2.295687 12.377032\n2.295687 -2.295687 12.377032\n2.295687 2.295687 -12.377032\nK Ba Ag Te\n1 1 2 4\ndirect\n0.882876 0.882876 0.000000 K\n0.116411 0.116411 0.000000 Ba\n0.251344 0.751344 0.500000 Ag\n0.751344 0.251344 0.500000 Ag\n0.502356 0.002356 0.500000 Te\n0.002356 0.502356 0.500000 Te\n0.320363 0.320363 0.000000 Te\n0.672950 0.672950 0.000000 Te\n",
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"density": 5.744128448665666,
"density_atomic": 0.03066112827374733,
"volume": 260.9166867107679,
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"formula_full": "K1 Ba1 Ag2 Te4",
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"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:35:23.166000Z",
"spacegroup": 107
},
{
"id": "mp-1206237",
"created_at": "2022-09-04T14:43:48.165737Z",
"structure_string": "Ba2 Ag1 I1 O6\n1.0\n0.000000 4.285019 4.285019\n4.285019 0.000000 4.285019\n4.285019 4.285019 0.000000\nBa Ag I O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 I\n0.775526 0.224474 0.224474 O\n0.224474 0.775526 0.775526 O\n0.224474 0.775526 0.224474 O\n0.775526 0.224474 0.775526 O\n0.224474 0.224474 0.775526 O\n0.775526 0.775526 0.224474 O\n",
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],
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"volume": 157.35779143893134,
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{
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"structure_string": "Ba8 In4 Ag4 S16\n1.0\n0.000000 -7.391115 0.000000\n-8.111764 0.000000 2.448817\n-8.127875 0.000000 -12.373550\nBa In Ag S\n8 4 4 16\ndirect\n0.843846 0.802756 0.142486 Ba\n0.343846 0.697244 0.357514 Ba\n0.156154 0.197244 0.857514 Ba\n0.656154 0.302756 0.642486 Ba\n0.842380 0.308536 0.136194 Ba\n0.342380 0.191464 0.363806 Ba\n0.157620 0.691464 0.863806 Ba\n0.657620 0.808536 0.636194 Ba\n0.819107 0.435795 0.377238 In\n0.319107 0.064205 0.122762 In\n0.180893 0.564205 0.622762 In\n0.680893 0.935795 0.877238 In\n0.866195 0.922943 0.399277 Ag\n0.366195 0.577057 0.100723 Ag\n0.133805 0.077057 0.600723 Ag\n0.633805 0.422943 0.899277 Ag\n0.242914 0.867082 0.030994 S\n0.742914 0.632918 0.469006 S\n0.757086 0.132918 0.969006 S\n0.257086 0.367082 0.530994 S\n0.074748 0.488479 0.267099 S\n0.574748 0.011521 0.232901 S\n0.925252 0.511521 0.732901 S\n0.425252 0.988479 0.767099 S\n0.576395 0.497409 0.246157 S\n0.076395 0.002591 0.253843 S\n0.423605 0.502591 0.753843 S\n0.923605 0.997409 0.746157 S\n0.748975 0.146156 0.471066 S\n0.248975 0.353844 0.028934 S\n0.251025 0.853844 0.528934 S\n0.751025 0.646156 0.971066 S\n",
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{
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"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",
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{
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"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",
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"volume": 349.23169787302476,
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{
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{
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"structure_string": "Ba1 Ag2 Ge1 Se4\n1.0\n-3.564622 3.685043 4.244347\n3.564622 -3.685043 4.244347\n3.564622 3.685043 -4.244347\nBa Ag Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.707299 0.207299 0.500000 Ag\n0.292701 0.792701 0.500000 Ag\n0.500000 0.500000 0.000000 Ge\n0.147737 0.531123 0.002688 Se\n0.528435 0.145049 0.997312 Se\n0.471565 0.468877 0.616614 Se\n0.852263 0.854951 0.383386 Se\n",
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"formula_full": "Ba1 Ag2 Ge1 Se4",
"formula_reduced": "BaAg2GeSe4",
"formula_anonymous": "ABC2D4",
"energy": -33.80033929,
"energy_per_atom": -4.22504241125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.91233929,
"band_gap": 0.0350000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.672000Z",
"spacegroup": 23
},
{
"id": "mp-7394",
"created_at": "2022-09-04T14:48:14.779796Z",
"structure_string": "Ba1 Ag2 Ge1 S4\n1.0\n-3.431127 3.431127 4.150884\n3.431127 -3.431127 4.150884\n3.431127 3.431127 -4.150884\nBa Ag Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Ge\n0.155527 0.155527 0.622121 S\n0.844473 0.466594 0.000000 S\n0.466594 0.844473 0.000000 S\n0.533406 0.533406 0.377879 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ba",
"Ag",
"Ge",
"S"
],
"chemical_system": "Ag-Ba-Ge-S",
"density": 4.70604412291684,
"density_atomic": 0.04092755606709007,
"volume": 195.46732736462647,
"volume_molar": 14.714146992134758,
"formula_full": "Ba1 Ag2 Ge1 S4",
"formula_reduced": "BaAg2GeS4",
"formula_anonymous": "ABC2D4",
"energy": -36.91992103,
"energy_per_atom": -4.61499012875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.90792103,
"band_gap": 0.5960999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.779000Z",
"spacegroup": 121
}
]
}