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{
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"structure_string": "Ag4 Se2 O8\n1.0\n0.000000 5.718265 6.409323\n3.001171 0.000000 6.409323\n3.001171 5.718265 0.000000\nAg Se O\n4 2 8\ndirect\n0.177686 0.578888 0.178327 Ag\n0.576993 0.180302 0.567028 Ag\n0.833020 0.420785 0.814807 Ag\n0.426061 0.820970 0.420442 Ag\n0.879368 0.865700 0.875669 Se\n0.127527 0.128907 0.117833 Se\n0.711142 0.187036 0.863553 O\n0.729547 0.862708 0.200105 O\n0.879139 0.721871 0.696616 O\n0.191518 0.713457 0.732533 O\n0.293766 0.806686 0.139335 O\n0.272809 0.123242 0.797601 O\n0.801831 0.291126 0.275581 O\n0.131934 0.263988 0.302408 O\n",
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{
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"structure_string": "Ag4 Se2 O8\n1.0\n0.000000 5.718265 6.409323\n3.001171 0.000000 6.409323\n3.001171 5.718265 0.000000\nAg Se O\n4 2 8\ndirect\n0.198392 0.801608 0.198392 Ag\n0.801608 0.198392 0.801608 Ag\n0.051608 0.448392 0.051608 Ag\n0.448392 0.051608 0.448392 Ag\n0.500000 0.500000 0.500000 Se\n0.750000 0.750000 0.750000 Se\n0.355323 0.494256 0.821876 O\n0.328544 0.821876 0.494256 O\n0.821876 0.328544 0.355323 O\n0.494256 0.355323 0.328544 O\n0.894677 0.755744 0.428124 O\n0.921456 0.428124 0.755744 O\n0.755744 0.894677 0.921456 O\n0.428124 0.921456 0.894677 O\n",
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{
"id": "mp-1214926",
"created_at": "2022-09-04T14:41:15.226456Z",
"structure_string": "Ag4 Sn2 Hg2 S8\n1.0\n0.000000 0.000000 -6.883656\n0.000000 -7.254870 0.000000\n-8.227038 0.000000 0.000000\nAg Sn Hg S\n4 2 2 8\ndirect\n0.515127 0.827005 0.753109 Ag\n0.015127 0.172995 0.746891 Ag\n0.015127 0.172995 0.253109 Ag\n0.515127 0.827005 0.246891 Ag\n0.998355 0.668664 0.000000 Sn\n0.498355 0.331336 0.500000 Sn\n0.512052 0.350309 0.000000 Hg\n0.012052 0.649691 0.500000 Hg\n0.886427 0.348844 0.000000 S\n0.386427 0.651156 0.500000 S\n0.885421 0.834991 0.758177 S\n0.385421 0.165009 0.741823 S\n0.385421 0.165009 0.258177 S\n0.885421 0.834991 0.241823 S\n0.354570 0.674539 0.000000 S\n0.854570 0.325461 0.500000 S\n",
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"formula_full": "Ag4 Sn2 Hg2 S8",
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"updated_at": "2021-11-28T01:35:14.822000Z",
"spacegroup": 31
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{
"id": "mp-10963",
"created_at": "2022-09-04T14:42:48.397188Z",
"structure_string": "Ag4 Sn2 Hg2 Se8\n1.0\n7.171528 0.000000 0.000000\n0.000000 7.574920 0.000000\n0.000000 0.000000 8.624670\nAg Sn Hg Se\n4 2 2 8\ndirect\n0.491689 0.825600 0.747180 Ag\n0.991689 0.174400 0.247180 Ag\n0.991689 0.174400 0.752820 Ag\n0.491689 0.825600 0.252820 Ag\n0.478853 0.332482 0.500000 Sn\n0.978853 0.667518 0.000000 Sn\n0.976489 0.650300 0.500000 Hg\n0.476489 0.349700 0.000000 Hg\n0.359523 0.654809 0.500000 Se\n0.859523 0.345191 0.000000 Se\n0.841795 0.318536 0.500000 Se\n0.341795 0.681464 0.000000 Se\n0.862482 0.839004 0.756576 Se\n0.862482 0.839004 0.243424 Se\n0.362482 0.160996 0.256576 Se\n0.362482 0.160996 0.743424 Se\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ag-Hg-Se-Sn",
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"formula_full": "Ag4 Sn2 Hg2 Se8",
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"updated_at": "2021-11-28T01:35:59.058000Z",
"spacegroup": 31
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{
"id": "mp-1229187",
"created_at": "2022-09-04T14:41:16.963650Z",
"structure_string": "Ag4 Sn2 Hg3 Se9\n1.0\n7.576297 0.000000 0.000000\n-3.768231 6.586390 0.000000\n-0.109041 -0.084085 10.697330\nAg Sn Hg Se\n4 2 3 9\ndirect\n0.681979 0.675704 0.901998 Ag\n0.688002 0.344199 0.238597 Ag\n0.011201 0.678788 0.579496 Ag\n0.678598 0.010596 0.579300 Ag\n0.008078 0.006358 0.241896 Sn\n0.346731 0.346685 0.587764 Sn\n0.365925 0.020526 0.913743 Hg\n0.005868 0.357028 0.914209 Hg\n0.345759 0.701088 0.230014 Hg\n0.673636 0.673161 0.653406 Se\n0.343980 0.338128 0.332032 Se\n0.010467 0.009227 0.998709 Se\n0.356935 0.678421 0.985237 Se\n0.694039 0.018015 0.328441 Se\n0.017523 0.345615 0.655278 Se\n0.345754 0.017422 0.654849 Se\n0.679938 0.356663 0.994934 Se\n0.009587 0.686376 0.328100 Se\n",
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"formula_full": "Ag4 Sn2 Hg3 Se9",
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{
"id": "mp-570431",
"created_at": "2022-09-04T14:39:20.731221Z",
"structure_string": "Ag4 Te12 I4\n1.0\n5.147745 0.000000 0.000000\n0.000000 8.806155 0.000000\n0.000000 0.000000 16.469045\nAg Te I\n4 12 4\ndirect\n0.300637 0.750000 0.250000 Ag\n0.300637 0.750000 0.750000 Ag\n0.699363 0.250000 0.250000 Ag\n0.699363 0.250000 0.750000 Ag\n0.372979 0.717869 0.000000 Te\n0.630910 0.858865 0.127067 Te\n0.372979 0.782131 0.500000 Te\n0.369090 0.141135 0.872933 Te\n0.627021 0.217869 0.500000 Te\n0.630910 0.641135 0.372933 Te\n0.369090 0.358865 0.372933 Te\n0.627021 0.282131 0.000000 Te\n0.369090 0.141135 0.127067 Te\n0.630910 0.858865 0.872933 Te\n0.369090 0.358865 0.627067 Te\n0.630910 0.641135 0.627067 Te\n0.000000 0.000000 0.677980 I\n0.000000 0.500000 0.822020 I\n0.000000 0.500000 0.177980 I\n0.000000 0.000000 0.322020 I\n",
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"volume": 746.5721189941695,
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"formula_full": "Ag4 Te12 I4",
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"spacegroup": 53
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{
"id": "mp-32811",
"created_at": "2022-09-04T14:43:57.413141Z",
"structure_string": "Ag4 Te2\n1.0\n2.539697 -3.779850 0.000000\n2.539697 3.779850 0.000000\n0.000000 0.000000 7.666760\nAg Te\n4 2\ndirect\n0.142578 0.857422 0.358007 Ag\n0.357422 0.642578 0.858007 Ag\n0.642578 0.357422 0.141993 Ag\n0.857422 0.142578 0.641993 Ag\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n",
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{
"id": "mp-1193238",
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"structure_string": "Ag4 Te2 H8 O12\n1.0\n0.000000 4.554419 9.391669\n3.267925 0.000000 9.391669\n3.267925 4.554419 0.000000\nAg Te H O\n4 2 8 12\ndirect\n0.660172 0.184398 0.868802 Ag\n0.868802 0.286628 0.660172 Ag\n0.065602 0.589828 0.963372 Ag\n0.963372 0.381198 0.065602 Ag\n0.247373 0.752627 0.247373 Te\n0.497373 0.002627 0.497373 Te\n0.224508 0.755229 0.802787 H\n0.802787 0.217475 0.224508 H\n0.494771 0.025492 0.032525 H\n0.032525 0.447213 0.494771 H\n0.936568 0.802518 0.455210 H\n0.455210 0.805704 0.936568 H\n0.447482 0.313432 0.444296 H\n0.444296 0.794790 0.447482 H\n0.526378 0.389003 0.248551 O\n0.248551 0.836068 0.526378 O\n0.860997 0.723622 0.413932 O\n0.413932 0.001449 0.860997 O\n0.207357 0.700814 0.968581 O\n0.968581 0.123248 0.207357 O\n0.549186 0.042643 0.126752 O\n0.126752 0.281419 0.549186 O\n0.976799 0.853755 0.510734 O\n0.510734 0.658712 0.976799 O\n0.396245 0.273201 0.591288 O\n0.591288 0.739266 0.396245 O\n",
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{
"id": "mp-1189776",
"created_at": "2022-09-04T14:45:18.033716Z",
"structure_string": "Ag4 Te2 O12\n1.0\n0.000000 -3.010752 -5.549999\n0.000000 -3.010752 5.549999\n-8.386139 3.010752 0.000000\nAg Te O\n4 2 12\ndirect\n0.739789 0.169589 0.336173 Ag\n0.830411 0.260211 0.663827 Ag\n0.653616 0.583416 0.163827 Ag\n0.416584 0.346384 0.836173 Ag\n0.239372 0.760628 0.500000 Te\n0.989372 0.010628 0.000000 Te\n0.140551 0.407016 0.395951 O\n0.592984 0.859449 0.604049 O\n0.994600 0.761065 0.104049 O\n0.238935 0.005400 0.895951 O\n0.867036 0.614159 0.400816 O\n0.385841 0.132964 0.599184 O\n0.716221 0.963343 0.099184 O\n0.036657 0.283779 0.900816 O\n0.365262 0.857647 0.317234 O\n0.142353 0.634738 0.682766 O\n0.298028 0.290413 0.182766 O\n0.709587 0.701972 0.817234 O\n",
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{
"id": "mp-1183014",
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"structure_string": "Ag4 Te2 O12\n1.0\n8.041332 2.777346 0.007187\n0.007348 2.795196 6.161178\n8.053535 0.019813 6.166903\nAg Te O\n4 2 12\ndirect\n0.892269 0.654269 0.778224 Ag\n0.697007 0.657700 0.630184 Ag\n0.469178 0.574609 0.358009 Ag\n0.618915 0.236501 0.551967 Ag\n0.229154 0.277077 0.264856 Te\n0.983778 0.020791 0.020684 Te\n0.620886 0.359420 0.928731 O\n0.096763 0.923364 0.378147 O\n0.319425 0.158892 0.629286 O\n0.870673 0.647912 0.152901 O\n0.457209 0.571244 0.136594 O\n0.879466 0.254008 0.526478 O\n0.112239 0.415160 0.792645 O\n0.721770 0.908985 0.370206 O\n0.167827 0.025320 0.543214 O\n0.276309 0.481985 0.996492 O\n0.704685 0.986409 0.082307 O\n0.253179 0.004595 0.972312 O\n",
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{
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"structure_string": "Ag4 Te2 O12\n1.0\n8.504040 3.043624 -0.009575\n0.009316 2.998174 5.340682\n8.493122 0.002897 5.357290\nAg Te O\n4 2 12\ndirect\n0.854275 0.598850 0.801902 Ag\n0.744331 0.813298 0.600021 Ag\n0.448183 0.503092 0.395224 Ag\n0.652631 0.408353 0.503940 Ag\n0.234812 0.260569 0.268895 Te\n0.978098 0.018120 0.018254 Te\n0.597355 0.260328 0.997647 O\n0.143428 0.000666 0.260903 O\n0.254132 0.103039 0.656079 O\n0.984083 0.656297 0.105929 O\n0.360766 0.531682 0.238892 O\n0.866146 0.228723 0.533400 O\n0.007911 0.384861 0.890252 O\n0.717563 0.880389 0.384868 O\n0.138897 0.959235 0.546581 O\n0.362726 0.538517 0.960510 O\n0.707169 0.891460 0.108731 O\n0.294111 0.109350 0.879700 O\n",
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"volume_molar": 9.187408382008671,
"formula_full": "Ag4 Te2 O12",
"formula_reduced": "Ag2TeO6",
"formula_anonymous": "AB2C6",
"energy": -86.730188,
"energy_per_atom": -4.818343777777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.486188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.464698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.264000Z",
"spacegroup": 9
},
{
"id": "mp-1178564",
"created_at": "2022-09-04T14:45:05.496616Z",
"structure_string": "Ag4 Te2 O8\n1.0\n-0.009812 6.509198 5.309254\n3.288013 -0.017981 5.325938\n3.299270 6.527807 -0.030322\nAg Te O\n4 2 8\ndirect\n0.221479 0.228735 0.528985 Ag\n0.528441 0.533780 0.220817 Ag\n0.777826 0.780858 0.470973 Ag\n0.475115 0.472598 0.773579 Ag\n0.127117 0.127049 0.123587 Te\n0.872323 0.878498 0.876393 Te\n0.151820 0.318625 0.256048 O\n0.781059 0.260752 0.309765 O\n0.256993 0.781305 0.150211 O\n0.318327 0.149013 0.776688 O\n0.681531 0.856717 0.223611 O\n0.742163 0.225016 0.850875 O\n0.220646 0.739454 0.685390 O\n0.843682 0.689414 0.747144 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"Te",
"O"
],
"chemical_system": "Ag-O-Te",
"density": 5.8909583201209275,
"density_atomic": 0.060965512722053215,
"volume": 229.63802607266098,
"volume_molar": 9.87794654898653,
"formula_full": "Ag4 Te2 O8",
"formula_reduced": "Ag2TeO4",
"formula_anonymous": "AB2C4",
"energy": -69.52433961999999,
"energy_per_atom": -4.966024258571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.02833962,
"band_gap": 0.0220999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.787000Z",
"spacegroup": 70
}
]
}