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{
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{
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{
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"structure_string": "Ag4 Te2 S6\n1.0\n5.830437 3.460021 0.000000\n-5.830437 3.460021 0.000000\n0.000000 3.290609 7.299217\nAg Te S\n4 2 6\ndirect\n0.371238 0.306075 0.124539 Ag\n0.090401 0.680057 0.081662 Ag\n0.306075 0.371238 0.624539 Ag\n0.680057 0.090401 0.581662 Ag\n0.711929 0.994474 0.097247 Te\n0.994474 0.711929 0.597247 Te\n0.116336 0.355115 0.945834 S\n0.355115 0.116336 0.445834 S\n0.723742 0.776291 0.484510 S\n0.776291 0.723742 0.984510 S\n0.084255 0.510486 0.407207 S\n0.510486 0.084255 0.907207 S\n",
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{
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"structure_string": "Ag4 Te4 N4 O20\n1.0\n5.369334 0.000000 0.000000\n0.000000 5.708750 0.000000\n0.000000 0.000000 14.528989\nAg Te N O\n4 4 4 20\ndirect\n0.250000 0.500000 0.614018 Ag\n0.750000 0.500000 0.385982 Ag\n0.250000 0.000000 0.114018 Ag\n0.750000 0.000000 0.885982 Ag\n0.750000 0.000000 0.560841 Te\n0.250000 0.000000 0.439159 Te\n0.250000 0.500000 0.939159 Te\n0.750000 0.500000 0.060841 Te\n0.750000 0.500000 0.743134 N\n0.750000 0.000000 0.243134 N\n0.250000 0.000000 0.756866 N\n0.250000 0.500000 0.256866 N\n0.935344 0.296885 0.976505 O\n0.101704 0.133552 0.714491 O\n0.898296 0.866448 0.285509 O\n0.398296 0.633552 0.214491 O\n0.564656 0.703115 0.976505 O\n0.101704 0.366448 0.214491 O\n0.398296 0.866448 0.714491 O\n0.601704 0.133552 0.285509 O\n0.750000 0.500000 0.654626 O\n0.250000 0.500000 0.345374 O\n0.601704 0.366448 0.785509 O\n0.064656 0.703115 0.023495 O\n0.750000 0.000000 0.154626 O\n0.898296 0.633552 0.785509 O\n0.250000 0.000000 0.845374 O\n0.064656 0.796885 0.523495 O\n0.435344 0.296885 0.023495 O\n0.435344 0.203115 0.523495 O\n0.564656 0.796885 0.476505 O\n0.935344 0.203115 0.476505 O\n",
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"formula_full": "Ag4 Te4 N4 O20",
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{
"id": "mp-561489",
"created_at": "2022-09-04T14:45:20.847900Z",
"structure_string": "Ag4 Te4 O12\n1.0\n7.529126 0.000000 0.000000\n0.000000 5.528909 0.000000\n0.000000 1.356952 6.922892\nAg Te O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.750000 0.442994 0.813807 Ag\n0.250000 0.557006 0.186193 Ag\n0.250000 0.480731 0.682998 Te\n0.750000 0.519269 0.317002 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.488137 0.768546 0.326234 O\n0.935583 0.260660 0.276740 O\n0.250000 0.336395 0.945269 O\n0.250000 0.104756 0.436721 O\n0.011863 0.768546 0.326234 O\n0.750000 0.895244 0.563279 O\n0.564417 0.260660 0.276740 O\n0.064417 0.739340 0.723260 O\n0.988137 0.231454 0.673766 O\n0.511863 0.231454 0.673766 O\n0.435583 0.739340 0.723260 O\n0.750000 0.663605 0.054731 O\n",
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{
"id": "mp-13211",
"created_at": "2022-09-04T14:41:29.113449Z",
"structure_string": "Ag4 Te4 O14\n1.0\n-3.708411 3.844672 5.194228\n3.708411 -3.844672 5.194228\n3.708411 3.844672 -5.194228\nAg Te O\n4 4 14\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.548560 0.415613 0.724810 O\n0.451440 0.176250 0.867053 O\n0.809197 0.084387 0.132947 O\n0.190803 0.323750 0.275190 O\n0.451440 0.584387 0.275190 O\n0.548560 0.823750 0.132947 O\n0.190803 0.915613 0.867053 O\n0.809197 0.676250 0.724810 O\n0.590893 0.250000 0.340893 O\n0.409107 0.750000 0.659107 O\n0.194830 0.414217 0.780613 O\n0.805170 0.585783 0.219387 O\n0.866395 0.085783 0.780613 O\n0.133605 0.914217 0.219387 O\n",
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{
"id": "mp-1197464",
"created_at": "2022-09-04T14:45:16.089607Z",
"structure_string": "Ag4 Te8 Mo2 O24\n1.0\n2.961035 8.926613 0.000000\n-2.961035 8.926613 0.000000\n0.000000 2.920287 11.213080\nAg Te Mo O\n4 8 2 24\ndirect\n0.934094 0.494641 0.229686 Ag\n0.505359 0.065906 0.270314 Ag\n0.065906 0.505359 0.770314 Ag\n0.494641 0.934094 0.729686 Ag\n0.014507 0.673891 0.430519 Te\n0.326109 0.985493 0.069481 Te\n0.985493 0.326109 0.569481 Te\n0.673891 0.014507 0.930519 Te\n0.628524 0.186932 0.595589 Te\n0.813068 0.371476 0.904411 Te\n0.371476 0.813068 0.404411 Te\n0.186932 0.628524 0.095589 Te\n0.158048 0.841952 0.750000 Mo\n0.841952 0.158048 0.250000 Mo\n0.862269 0.118111 0.634254 O\n0.881889 0.137731 0.865746 O\n0.137731 0.881889 0.365746 O\n0.118111 0.862269 0.134254 O\n0.791347 0.989103 0.334041 O\n0.010897 0.208653 0.165959 O\n0.208653 0.010897 0.665959 O\n0.989103 0.791347 0.834041 O\n0.813015 0.676306 0.425244 O\n0.323694 0.186985 0.074756 O\n0.186985 0.323694 0.574756 O\n0.676306 0.813015 0.925244 O\n0.323595 0.633343 0.643232 O\n0.366657 0.676405 0.856768 O\n0.676405 0.366657 0.356768 O\n0.633343 0.323595 0.143232 O\n0.830309 0.856812 0.582993 O\n0.143188 0.169691 0.917007 O\n0.169691 0.143188 0.417007 O\n0.856812 0.830309 0.082993 O\n0.501766 0.187110 0.752454 O\n0.812890 0.498234 0.747546 O\n0.498234 0.812890 0.247546 O\n0.187110 0.501766 0.252454 O\n",
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{
"id": "mp-561380",
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{
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"structure_string": "Ag4 W12 Br28\n1.0\n16.082649 0.000000 0.000000\n0.000000 9.987303 0.000000\n0.000000 5.173249 8.838659\nAg W Br\n4 12 28\ndirect\n0.287467 0.081488 0.832459 Ag\n0.787467 0.918512 0.667541 Ag\n0.712533 0.918512 0.167541 Ag\n0.212533 0.081488 0.332459 Ag\n0.059636 0.354185 0.670476 W\n0.537936 0.593259 0.108540 W\n0.962064 0.593259 0.608540 W\n0.462064 0.406741 0.891460 W\n0.037936 0.406741 0.391460 W\n0.559636 0.645815 0.829524 W\n0.940364 0.645815 0.329524 W\n0.440364 0.354185 0.170476 W\n0.092804 0.632037 0.434949 W\n0.592804 0.367963 0.065051 W\n0.907196 0.367963 0.565051 W\n0.407196 0.632037 0.934949 W\n0.571009 0.315321 0.343984 Br\n0.727304 0.189511 0.154258 Br\n0.772696 0.189511 0.654258 Br\n0.272696 0.810489 0.845742 Br\n0.087142 0.277846 0.232207 Br\n0.587142 0.722154 0.267793 Br\n0.912858 0.722154 0.767793 Br\n0.412858 0.277846 0.732207 Br\n0.141480 0.147104 0.913872 Br\n0.641480 0.852896 0.586128 Br\n0.858520 0.852896 0.086128 Br\n0.358520 0.147104 0.413872 Br\n0.385794 0.579132 0.214486 Br\n0.885794 0.420868 0.285514 Br\n0.614206 0.420868 0.785514 Br\n0.190190 0.392014 0.496116 Br\n0.504596 0.871115 0.872575 Br\n0.004596 0.128885 0.627425 Br\n0.495404 0.128885 0.127425 Br\n0.995404 0.871115 0.372575 Br\n0.428991 0.684679 0.656016 Br\n0.928991 0.315321 0.843984 Br\n0.114206 0.579132 0.714486 Br\n0.071009 0.684679 0.156016 Br\n0.309810 0.392014 0.996116 Br\n0.809810 0.607986 0.503884 Br\n0.690190 0.607986 0.003884 Br\n0.227304 0.810489 0.345742 Br\n",
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{
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"created_at": "2022-09-04T14:47:32.186711Z",
"structure_string": "Ag4 W24 Br56\n1.0\n13.761003 0.000000 0.000000\n0.000000 13.761003 0.000000\n0.000000 0.000000 13.761003\nAg W Br\n4 24 56\ndirect\n0.250000 0.750000 0.750000 Ag\n0.750000 0.250000 0.750000 Ag\n0.750000 0.750000 0.250000 Ag\n0.250000 0.250000 0.250000 Ag\n0.881717 0.727098 0.780838 W\n0.780838 0.881717 0.727098 W\n0.727098 0.780838 0.881717 W\n0.272902 0.219162 0.881717 W\n0.780838 0.118283 0.272902 W\n0.272902 0.780838 0.118283 W\n0.219162 0.118283 0.727098 W\n0.219162 0.881717 0.272902 W\n0.727098 0.219162 0.118283 W\n0.881717 0.272902 0.219162 W\n0.118283 0.727098 0.219162 W\n0.118283 0.272902 0.780838 W\n0.618283 0.772902 0.719162 W\n0.719162 0.618283 0.772902 W\n0.772902 0.719162 0.618283 W\n0.227098 0.280838 0.618283 W\n0.719162 0.381717 0.227098 W\n0.227098 0.719162 0.381717 W\n0.280838 0.381717 0.772902 W\n0.280838 0.618283 0.227098 W\n0.772902 0.280838 0.381717 W\n0.618283 0.227098 0.280838 W\n0.381717 0.772902 0.280838 W\n0.381717 0.227098 0.719162 W\n0.887368 0.887368 0.887368 Br\n0.112632 0.112632 0.887368 Br\n0.887368 0.112632 0.112632 Br\n0.112632 0.887368 0.112632 Br\n0.612632 0.612632 0.612632 Br\n0.387368 0.387368 0.612632 Br\n0.612632 0.387368 0.387368 Br\n0.387368 0.612632 0.387368 Br\n0.933283 0.824744 0.623200 Br\n0.623200 0.933283 0.824744 Br\n0.824744 0.623200 0.933283 Br\n0.175256 0.376800 0.933283 Br\n0.623200 0.066717 0.175256 Br\n0.175256 0.623200 0.066717 Br\n0.376800 0.066717 0.824744 Br\n0.376800 0.933283 0.175256 Br\n0.824744 0.376800 0.066717 Br\n0.933283 0.175256 0.376800 Br\n0.066717 0.824744 0.376800 Br\n0.066717 0.175256 0.623200 Br\n0.566717 0.675256 0.876800 Br\n0.876800 0.566717 0.675256 Br\n0.675256 0.876800 0.566717 Br\n0.324744 0.123200 0.566717 Br\n0.876800 0.433283 0.324744 Br\n0.324744 0.876800 0.433283 Br\n0.123200 0.433283 0.675256 Br\n0.123200 0.566717 0.324744 Br\n0.675256 0.123200 0.433283 Br\n0.566717 0.324744 0.123200 Br\n0.433283 0.675256 0.123200 Br\n0.433283 0.324744 0.876800 Br\n0.061897 0.692509 0.827890 Br\n0.827890 0.061897 0.692509 Br\n0.692509 0.827890 0.061897 Br\n0.307491 0.172110 0.061897 Br\n0.827890 0.938103 0.307491 Br\n0.307491 0.827890 0.938103 Br\n0.172110 0.938103 0.692509 Br\n0.172110 0.061897 0.307491 Br\n0.692509 0.172110 0.938103 Br\n0.061897 0.307491 0.172110 Br\n0.938103 0.692509 0.172110 Br\n0.938103 0.307491 0.827890 Br\n0.438103 0.807491 0.672110 Br\n0.672110 0.438103 0.807491 Br\n0.807491 0.672110 0.438103 Br\n0.192509 0.327890 0.438103 Br\n0.672110 0.561897 0.192509 Br\n0.192509 0.672110 0.561897 Br\n0.327890 0.561897 0.807491 Br\n0.327890 0.438103 0.192509 Br\n0.807491 0.327890 0.561897 Br\n0.438103 0.192509 0.327890 Br\n0.561897 0.807491 0.327890 Br\n0.561897 0.192509 0.672110 Br\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ag",
"W",
"Br"
],
"chemical_system": "Ag-Br-W",
"density": 5.937908537178549,
"density_atomic": 0.032235099676939626,
"volume": 2605.855134367461,
"volume_molar": 18.681936213487575,
"formula_full": "Ag4 W24 Br56",
"formula_reduced": "Ag(W3Br7)2",
"formula_anonymous": "AB6C14",
"energy": -483.35038415,
"energy_per_atom": -5.754171239880953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.44638415,
"band_gap": 2.1534,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0208778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.298000Z",
"spacegroup": 201
},
{
"id": "mp-32537",
"created_at": "2022-09-04T14:40:35.969189Z",
"structure_string": "Ag4 W4 O14\n1.0\n-6.210845 0.000000 0.000000\n1.635661 7.049526 0.000000\n-0.349040 -2.249094 -7.469898\nAg W O\n4 4 14\ndirect\n0.763654 0.705564 0.059700 Ag\n0.299490 0.730343 0.262678 Ag\n0.700510 0.269657 0.737322 Ag\n0.236346 0.294436 0.940300 Ag\n0.725143 0.273418 0.224429 W\n0.274857 0.726582 0.775571 W\n0.725758 0.701829 0.558643 W\n0.274242 0.298171 0.441357 W\n0.789896 0.601078 0.314943 O\n0.394226 0.642134 0.502663 O\n0.824184 0.296569 0.007490 O\n0.417457 0.297942 0.201807 O\n0.605774 0.357866 0.497337 O\n0.210104 0.398922 0.685057 O\n0.013943 0.324297 0.340871 O\n0.663509 0.012353 0.193001 O\n0.175816 0.703431 0.992510 O\n0.986057 0.675703 0.659129 O\n0.219849 0.042660 0.416839 O\n0.336491 0.987647 0.806999 O\n0.582543 0.702058 0.798193 O\n0.780151 0.957340 0.583161 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"W",
"O"
],
"chemical_system": "Ag-O-W",
"density": 7.061486275168498,
"density_atomic": 0.06726627857898591,
"volume": 327.0583785033833,
"volume_molar": 8.952689054930604,
"formula_full": "Ag4 W4 O14",
"formula_reduced": "Ag2W2O7",
"formula_anonymous": "A2B2C7",
"energy": -168.70253321,
"energy_per_atom": -7.66829696409091,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.33253321,
"band_gap": 1.9614000000000005,
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"is_magnetic": false,
"total_magnetization": 7.6e-05,
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"updated_at": "2021-11-28T01:35:03.206000Z",
"spacegroup": 2
},
{
"id": "mp-1247859",
"created_at": "2022-09-04T14:41:30.228788Z",
"structure_string": "Ag5 Au3 S4\n1.0\n4.557605 -0.843664 0.075099\n-0.841998 4.737048 0.114810\n0.020932 -0.010592 13.624704\nAg Au S\n5 3 4\ndirect\n0.921406 0.309610 0.243237 Ag\n0.296991 0.036381 0.739985 Ag\n0.475942 0.893201 0.396142 Ag\n0.655418 0.270948 0.014319 Ag\n0.862458 0.477080 0.449965 Ag\n0.771150 0.773879 0.139234 Au\n0.741125 0.796598 0.620360 Au\n0.769596 0.788846 0.879853 Au\n0.069504 0.051570 0.006249 S\n0.028229 0.032360 0.480490 S\n0.479925 0.494392 0.273435 S\n0.428256 0.575135 0.756731 S\n",
"nsites": 12,
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"elements": [
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"S"
],
"chemical_system": "Ag-Au-S",
"density": 7.346254701665376,
"density_atomic": 0.042183699675136535,
"volume": 284.4700700131551,
"volume_molar": 14.275990030218962,
"formula_full": "Ag5 Au3 S4",
"formula_reduced": "Ag5Au3S4",
"formula_anonymous": "A3B4C5",
"energy": -43.04444781,
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"updated_at": "2021-11-28T01:35:20.773000Z",
"spacegroup": 1
}
]
}