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{
"id": "mp-1219927",
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{
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{
"id": "mp-1096820",
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"structure_string": "Al1 Ag1 S2\n1.0\n7.008074 -1.772687 0.000000\n7.008074 1.772687 0.000000\n6.559674 0.000000 3.037466\nAl Ag S\n1 1 2\ndirect\n0.999005 0.999005 0.999005 Al\n0.155334 0.155334 0.155334 Ag\n0.272285 0.272285 0.272285 S\n0.732376 0.732376 0.732376 S\n",
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"formula_full": "Al1 Ag1 S2",
"formula_reduced": "AlAgS2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:27.743000Z",
"spacegroup": 160
},
{
"id": "mp-5782",
"created_at": "2022-09-04T14:48:21.133875Z",
"structure_string": "Al2 Ag2 S4\n1.0\n-2.878054 2.878054 5.246023\n2.878054 -2.878054 5.246023\n2.878054 2.878054 -5.246023\nAl Ag S\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.875000 0.830167 0.455167 S\n0.169833 0.625000 0.044833 S\n0.375000 0.419833 0.544833 S\n0.580167 0.125000 0.955167 S\n",
"nsites": 8,
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"formula_full": "Al2 Ag2 S4",
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"updated_at": "2021-11-28T01:38:48.951000Z",
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},
{
"id": "mp-7885",
"created_at": "2022-09-04T14:48:10.637206Z",
"structure_string": "Al1 Ag1 S2\n1.0\n1.770132 -3.065958 0.000000\n1.770132 3.065958 0.000000\n0.000000 0.000000 6.898183\nAl Ag S\n1 1 2\ndirect\n0.000000 0.000000 0.008287 Al\n0.333333 0.666667 0.543216 Ag\n0.333333 0.666667 0.188699 S\n0.666667 0.333333 0.804799 S\n",
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"formula_full": "Al1 Ag1 S2",
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"updated_at": "2021-11-28T01:38:34.598000Z",
"spacegroup": 156
},
{
"id": "mp-1228170",
"created_at": "2022-09-04T14:43:23.146606Z",
"structure_string": "Al5 Ag1 S8\n1.0\n0.000000 5.091955 5.091955\n5.091955 0.000000 5.091955\n5.091955 5.091955 0.000000\nAl Ag S\n5 1 8\ndirect\n0.645481 0.118173 0.118173 Al\n0.118173 0.645481 0.118173 Al\n0.118173 0.118173 0.645481 Al\n0.118173 0.118173 0.118173 Al\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Ag\n0.338945 0.887018 0.887018 S\n0.887018 0.338945 0.887018 S\n0.887018 0.887018 0.338945 S\n0.887018 0.887018 0.887018 S\n0.900407 0.366531 0.366531 S\n0.366531 0.900407 0.366531 S\n0.366531 0.366531 0.900407 S\n0.366531 0.366531 0.366531 S\n",
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],
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"density": 3.139955004914864,
"density_atomic": 0.05302056717834411,
"volume": 264.04847675258753,
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"formula_full": "Al5 Ag1 S8",
"formula_reduced": "Al5AgS8",
"formula_anonymous": "AB5C8",
"energy": -71.85225043,
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"updated_at": "2021-11-28T01:36:20.144000Z",
"spacegroup": 216
},
{
"id": "mp-675325",
"created_at": "2022-09-04T14:48:00.239171Z",
"structure_string": "Al1 Ag9 S6\n1.0\n7.676346 0.000000 0.000000\n3.746450 6.831920 0.000000\n3.660204 2.069500 6.726058\nAl Ag S\n1 9 6\ndirect\n0.522954 0.471791 0.501637 Al\n0.456558 0.022728 0.486932 Ag\n0.011869 0.461187 0.041306 Ag\n0.025513 0.059157 0.410513 Ag\n0.053126 0.409402 0.497648 Ag\n0.829002 0.775734 0.252827 Ag\n0.253667 0.778789 0.149819 Ag\n0.287864 0.149702 0.840867 Ag\n0.108799 0.833853 0.784872 Ag\n0.694776 0.412106 0.949172 Ag\n0.277723 0.242218 0.224763 S\n0.612216 0.618480 0.165989 S\n0.643961 0.129467 0.601994 S\n0.640747 0.611331 0.608574 S\n0.164517 0.592391 0.628294 S\n0.973208 0.043566 0.997092 S\n",
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"formula_full": "Al1 Ag9 S6",
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{
"id": "mp-31169",
"created_at": "2022-09-04T14:41:45.912578Z",
"structure_string": "Sc1 Al1 Ag2\n1.0\n0.000000 3.308479 3.308479\n3.308479 0.000000 3.308479\n3.308479 3.308479 0.000000\nSc Al Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"elements": [
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"formula_full": "Sc1 Al1 Ag2",
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"updated_at": "2021-11-28T01:35:25.468000Z",
"spacegroup": 225
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{
"id": "mp-972907",
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"structure_string": "Sc2 Al1 Ag1\n1.0\n0.000000 3.434728 3.434728\n3.434728 0.000000 3.434728\n3.434728 3.434728 0.000000\nSc Al Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n",
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{
"id": "mp-1247813",
"created_at": "2022-09-04T14:42:00.611467Z",
"structure_string": "Al1 Ag7 Se5\n1.0\n25.227086 0.255571 15.109131\n8.443308 24.068319 15.442602\n-0.785383 -0.126280 31.554843\nAl Ag Se\n1 7 5\ndirect\n0.499989 0.499909 0.500073 Al\n0.103937 0.276055 0.809935 Ag\n0.430122 0.518457 0.025734 Ag\n0.522239 0.025724 0.426349 Ag\n0.518512 0.430171 0.025687 Ag\n0.342068 0.946990 0.947052 Ag\n0.810012 0.809944 0.276003 Ag\n0.947125 0.947048 0.763749 Ag\n0.133402 0.622143 0.622235 Se\n0.622178 0.133496 0.622150 Se\n0.622263 0.622181 0.133301 Se\n0.622209 0.622226 0.622188 Se\n0.982345 0.982257 0.982345 Se\n",
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"updated_at": "2021-11-28T01:35:35.526000Z",
"spacegroup": 1
},
{
"id": "mp-14091",
"created_at": "2022-09-04T14:39:15.918224Z",
"structure_string": "Al2 Ag2 Se4\n1.0\n-3.021358 3.021358 5.557863\n3.021358 -3.021358 5.557863\n3.021358 3.021358 -5.557863\nAl Ag Se\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.588875 0.625000 0.463875 Se\n0.375000 0.838875 0.963875 Se\n0.161125 0.125000 0.536125 Se\n0.875000 0.411125 0.036125 Se\n",
"nsites": 8,
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"volume": 202.9421253026121,
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"formula_full": "Al2 Ag2 Se4",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:35.501000Z",
"spacegroup": 122
},
{
"id": "mp-1214959",
"created_at": "2022-09-04T14:46:26.541223Z",
"structure_string": "Al4 Ag36 Se24\n1.0\n11.320147 0.000000 0.000000\n0.000000 11.320147 0.000000\n0.000000 0.000000 11.320147\nAl Ag Se\n4 36 24\ndirect\n0.508103 0.508103 0.508103 Al\n0.991897 0.491897 0.008103 Al\n0.491897 0.008103 0.991897 Al\n0.008103 0.991897 0.491897 Al\n0.146019 0.330711 0.465161 Ag\n0.353981 0.669289 0.965161 Ag\n0.853981 0.830711 0.034839 Ag\n0.465161 0.146019 0.330711 Ag\n0.646019 0.169289 0.534839 Ag\n0.965161 0.353981 0.669289 Ag\n0.034839 0.853981 0.830711 Ag\n0.534839 0.646019 0.169289 Ag\n0.330711 0.465161 0.146019 Ag\n0.830711 0.034839 0.853981 Ag\n0.169289 0.534839 0.646019 Ag\n0.669289 0.965161 0.353981 Ag\n0.172828 0.569727 0.362376 Ag\n0.327172 0.430273 0.862376 Ag\n0.827172 0.069727 0.137624 Ag\n0.362376 0.172828 0.569727 Ag\n0.672828 0.930273 0.637624 Ag\n0.862376 0.327172 0.430273 Ag\n0.137624 0.827172 0.069727 Ag\n0.637624 0.672828 0.930273 Ag\n0.569727 0.362376 0.172828 Ag\n0.069727 0.137624 0.827172 Ag\n0.930273 0.637624 0.672828 Ag\n0.430273 0.862376 0.327172 Ag\n0.030984 0.227340 0.231009 Ag\n0.469016 0.772660 0.731009 Ag\n0.969016 0.727340 0.268991 Ag\n0.231009 0.030984 0.227340 Ag\n0.530984 0.272660 0.768991 Ag\n0.731009 0.469016 0.772660 Ag\n0.268991 0.969016 0.727340 Ag\n0.768991 0.530984 0.272660 Ag\n0.227340 0.231009 0.030984 Ag\n0.727340 0.268991 0.969016 Ag\n0.272660 0.768991 0.530984 Ag\n0.772660 0.731009 0.469016 Ag\n0.629662 0.629662 0.629662 Se\n0.870338 0.370338 0.129662 Se\n0.370338 0.129662 0.870338 Se\n0.129662 0.870338 0.370338 Se\n0.262267 0.262267 0.262267 Se\n0.237733 0.737733 0.762267 Se\n0.737733 0.762267 0.237733 Se\n0.762267 0.237733 0.737733 Se\n0.018698 0.018698 0.018698 Se\n0.481302 0.981302 0.518698 Se\n0.981302 0.518698 0.481302 Se\n0.518698 0.481302 0.981302 Se\n0.123608 0.132360 0.602399 Se\n0.376392 0.867640 0.102399 Se\n0.876392 0.632360 0.897601 Se\n0.602399 0.123608 0.132360 Se\n0.623608 0.367640 0.397601 Se\n0.102399 0.376392 0.867640 Se\n0.897601 0.876392 0.632360 Se\n0.397601 0.623608 0.367640 Se\n0.132360 0.602399 0.123608 Se\n0.632360 0.897601 0.876392 Se\n0.367640 0.397601 0.623608 Se\n0.867640 0.102399 0.376392 Se\n",
"nsites": 64,
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"elements": [
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"volume": 1450.628479532245,
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"formula_full": "Al4 Ag36 Se24",
"formula_reduced": "Al(Ag3Se2)3",
"formula_anonymous": "AB6C9",
"energy": -225.87500066,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.54700066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.321000Z",
"spacegroup": 198
}
]
}