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{
"id": "mp-1214988",
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"structure_string": "Ag2 Mo12 Cl26\n1.0\n9.105344 0.000000 0.000000\n-3.806234 8.378461 0.000000\n-3.047556 -3.064493 13.508853\nAg Mo Cl\n2 12 26\ndirect\n0.017996 0.252513 0.772634 Ag\n0.982004 0.747487 0.227366 Ag\n0.314268 0.381936 0.542578 Mo\n0.685732 0.618064 0.457422 Mo\n0.363111 0.544539 0.401440 Mo\n0.636889 0.455461 0.598560 Mo\n0.702496 0.002909 0.064171 Mo\n0.297504 0.997091 0.935829 Mo\n0.604901 0.227525 0.025566 Mo\n0.395099 0.772475 0.974434 Mo\n0.455966 0.310265 0.413075 Mo\n0.544034 0.689735 0.586925 Mo\n0.447331 0.010153 0.119783 Mo\n0.552669 0.989847 0.880217 Mo\n0.067074 0.222914 0.597225 Cl\n0.932926 0.777086 0.402775 Cl\n0.236967 0.611249 0.528539 Cl\n0.763033 0.388751 0.471461 Cl\n0.745770 0.526961 0.066214 Cl\n0.254230 0.473039 0.933786 Cl\n0.160539 0.788613 0.028959 Cl\n0.839461 0.211387 0.971041 Cl\n0.412376 0.166861 0.551322 Cl\n0.587624 0.833139 0.448678 Cl\n0.508066 0.476202 0.286107 Cl\n0.491934 0.523798 0.713893 Cl\n0.354069 0.216257 0.074152 Cl\n0.645931 0.783743 0.925848 Cl\n0.541456 0.796531 0.149805 Cl\n0.458544 0.203469 0.850195 Cl\n0.389850 0.047227 0.290724 Cl\n0.610150 0.952773 0.709276 Cl\n0.741365 0.226694 0.197312 Cl\n0.258635 0.773306 0.802688 Cl\n0.964226 0.994462 0.146984 Cl\n0.035774 0.005538 0.853016 Cl\n0.154306 0.251595 0.367433 Cl\n0.845694 0.748405 0.632567 Cl\n0.179976 0.591081 0.266237 Cl\n0.820024 0.408919 0.733763 Cl\n",
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{
"id": "mp-680482",
"created_at": "2022-09-04T14:45:57.089535Z",
"structure_string": "Ag2 Mo12 Br26\n1.0\n9.572348 0.000000 0.000000\n-3.827231 8.918957 0.000000\n-3.229578 -3.232086 14.043235\nAg Mo Br\n2 12 26\ndirect\n0.045443 0.275872 0.772205 Ag\n0.954557 0.724128 0.227795 Ag\n0.461688 0.320953 0.415393 Mo\n0.631324 0.456674 0.595267 Mo\n0.549014 0.985496 0.883890 Mo\n0.691516 0.997770 0.062399 Mo\n0.538312 0.679047 0.584607 Mo\n0.450986 0.014504 0.116110 Mo\n0.601432 0.215510 0.024331 Mo\n0.308484 0.002230 0.937601 Mo\n0.368676 0.543326 0.404733 Mo\n0.323844 0.388362 0.540352 Mo\n0.676156 0.611638 0.459648 Mo\n0.398568 0.784490 0.975669 Mo\n0.416141 0.168068 0.550281 Br\n0.510046 0.477815 0.283483 Br\n0.159041 0.254130 0.364040 Br\n0.257826 0.774486 0.800285 Br\n0.644338 0.777994 0.925584 Br\n0.234180 0.611299 0.528471 Br\n0.926799 0.771984 0.404866 Br\n0.744366 0.519077 0.063168 Br\n0.583859 0.831932 0.449719 Br\n0.162276 0.798824 0.029776 Br\n0.395286 0.054851 0.290757 Br\n0.818661 0.407569 0.732786 Br\n0.046025 0.016617 0.850865 Br\n0.255634 0.480923 0.936832 Br\n0.489954 0.522185 0.716517 Br\n0.181339 0.592431 0.267214 Br\n0.953975 0.983383 0.149135 Br\n0.538413 0.798042 0.152059 Br\n0.461587 0.201958 0.847941 Br\n0.073201 0.228016 0.595134 Br\n0.604714 0.945149 0.709243 Br\n0.355662 0.222006 0.074416 Br\n0.765820 0.388701 0.471529 Br\n0.742174 0.225514 0.199715 Br\n0.840959 0.745870 0.635960 Br\n0.837724 0.201176 0.970224 Br\n",
"nsites": 40,
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"volume": 1198.9462465127958,
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"formula_full": "Ag2 Mo12 Br26",
"formula_reduced": "AgMo6Br13",
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"spacegroup": 2
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{
"id": "mp-30037",
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"structure_string": "Ag2 I2 O8\n1.0\n-2.724823 2.724823 6.065571\n2.724823 -2.724823 6.065571\n2.724823 2.724823 -6.065571\nAg I O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.933947 0.319491 0.090492 O\n0.069491 0.478999 0.885543 O\n0.593456 0.183947 0.114457 O\n0.228999 0.843456 0.909508 O\n0.521001 0.406544 0.590492 O\n0.156544 0.066053 0.385543 O\n0.680509 0.771001 0.614457 O\n0.816053 0.930509 0.409508 O\n",
"nsites": 12,
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"density": 5.5081809352390865,
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"volume": 180.13921877535253,
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"formula_full": "Ag2 I2 O8",
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"spacegroup": 88
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{
"id": "mp-568927",
"created_at": "2022-09-04T14:44:24.991055Z",
"structure_string": "Ag2 I2\n1.0\n4.396367 0.000000 0.000000\n0.000000 4.349774 0.000000\n0.000000 0.167327 6.094812\nAg I\n2 2\ndirect\n0.250000 0.181137 0.776744 Ag\n0.750000 0.818863 0.223256 Ag\n0.750000 0.718453 0.741350 I\n0.250000 0.281547 0.258650 I\n",
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"spacegroup": 11
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{
"id": "mp-22894",
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"structure_string": "Ag2 I2\n1.0\n2.355292 -4.079486 0.000000\n2.355292 4.079486 0.000000\n0.000000 0.000000 7.613745\nAg I\n2 2\ndirect\n0.333333 0.666667 0.000219 Ag\n0.666667 0.333333 0.500219 Ag\n0.333333 0.666667 0.379681 I\n0.666667 0.333333 0.879681 I\n",
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"updated_at": "2021-11-28T01:34:51.157000Z",
"spacegroup": 186
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{
"id": "mp-567809",
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"structure_string": "Ag2 I2\n1.0\n4.589103 0.000000 0.000000\n0.000000 4.589103 0.000000\n0.000000 0.000000 6.673183\nAg I\n2 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.728459 I\n0.500000 0.000000 0.271541 I\n",
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"spacegroup": 129
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{
"id": "mp-1079032",
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"structure_string": "Ag2 I1 O6\n1.0\n5.142595 -2.873628 0.000000\n5.142595 2.873628 0.000000\n3.536841 0.000000 4.711133\nAg I O\n2 1 6\ndirect\n0.209492 0.209492 0.209492 Ag\n0.790508 0.790508 0.790508 Ag\n0.000000 0.000000 0.000000 I\n0.074547 0.819133 0.347454 O\n0.347454 0.074547 0.819133 O\n0.819133 0.347454 0.074547 O\n0.925453 0.180867 0.652546 O\n0.652546 0.925453 0.180867 O\n0.180867 0.652546 0.925453 O\n",
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{
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{
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"spacegroup": 12
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{
"id": "mp-571425",
"created_at": "2022-09-04T14:47:10.769011Z",
"structure_string": "Ag2 Hg7 P8 Br6\n1.0\n5.555512 6.559642 0.000000\n-5.555512 6.559642 0.000000\n0.000000 1.646565 8.111740\nAg Hg P Br\n2 7 8 6\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.367021 0.732828 0.235348 Hg\n0.273598 0.273598 0.133293 Hg\n0.732828 0.367021 0.235348 Hg\n0.632979 0.267172 0.764652 Hg\n0.000000 0.000000 0.000000 Hg\n0.726402 0.726402 0.866707 Hg\n0.267172 0.632979 0.764652 Hg\n0.075714 0.762602 0.575216 P\n0.913439 0.913439 0.744096 P\n0.562618 0.562618 0.067792 P\n0.924286 0.237398 0.424784 P\n0.086561 0.086561 0.255904 P\n0.762602 0.075714 0.575216 P\n0.237398 0.924286 0.424784 P\n0.437382 0.437382 0.932208 P\n0.049860 0.638154 0.146820 Br\n0.354716 0.354716 0.456952 Br\n0.645284 0.645284 0.543048 Br\n0.638154 0.049860 0.146820 Br\n0.361846 0.950140 0.853180 Br\n0.950140 0.361846 0.853180 Br\n",
"nsites": 23,
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{
"id": "mp-12362",
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"structure_string": "Ag2 Hg6 Sb2 O12\n1.0\n5.136512 -4.949225 0.000000\n5.136512 4.949225 0.000000\n0.367745 0.000000 7.123437\nAg Hg Sb O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.402690 0.750000 0.097310 Hg\n0.097310 0.402690 0.750000 Hg\n0.597310 0.250000 0.902690 Hg\n0.902690 0.597310 0.250000 Hg\n0.750000 0.097310 0.402690 Hg\n0.250000 0.902690 0.597310 Hg\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500886 0.785135 0.496342 O\n0.496342 0.500886 0.785135 O\n0.785135 0.496342 0.500886 O\n0.999114 0.003658 0.714865 O\n0.714865 0.999114 0.003658 O\n0.003658 0.714865 0.999114 O\n0.499114 0.214865 0.503658 O\n0.503658 0.499114 0.214865 O\n0.214865 0.503658 0.499114 O\n0.000886 0.996342 0.285135 O\n0.996342 0.285135 0.000886 O\n0.285135 0.000886 0.996342 O\n",
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"volume": 362.1805204438364,
"volume_molar": 9.914100339285637,
"formula_full": "Ag2 Hg6 Sb2 O12",
"formula_reduced": "AgHg3SbO6",
"formula_anonymous": "ABC3D6",
"energy": -97.30682117000002,
"energy_per_atom": -4.423037325909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.06282117,
"band_gap": 0.7092999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.180000Z",
"spacegroup": 167
},
{
"id": "mp-997001",
"created_at": "2022-09-04T14:41:09.741680Z",
"structure_string": "Ag2 Hg2 O4\n1.0\n3.904880 0.000000 0.000000\n0.000000 5.686660 0.000000\n0.000000 1.883706 5.837750\nAg Hg O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.703660 0.282590 0.795080 O\n0.296340 0.717410 0.204920 O\n0.796340 0.282590 0.295080 O\n0.203660 0.717410 0.704920 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ag",
"Hg",
"O"
],
"chemical_system": "Ag-Hg-O",
"density": 8.722297859369537,
"density_atomic": 0.061713409303286115,
"volume": 129.6314705396452,
"volume_molar": 9.758237031444207,
"formula_full": "Ag2 Hg2 O4",
"formula_reduced": "AgHgO2",
"formula_anonymous": "ABC2",
"energy": -30.12815373,
"energy_per_atom": -3.76601921625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.38015373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.810000Z",
"spacegroup": 14
}
]
}