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{
"id": "mp-1183018",
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{
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{
"id": "mp-1104271",
"created_at": "2022-09-04T14:47:07.105710Z",
"structure_string": "Ag6 Sb2 S6\n1.0\n4.528212 -6.107788 0.000000\n4.528212 6.107788 0.000000\n-3.710155 0.000000 6.636605\nAg Sb S\n6 2 6\ndirect\n0.953206 0.460084 0.880521 Ag\n0.380521 0.960084 0.453206 Ag\n0.880521 0.953206 0.460084 Ag\n0.453206 0.380521 0.960084 Ag\n0.460084 0.880521 0.953206 Ag\n0.960084 0.453206 0.380521 Ag\n0.401700 0.401700 0.401700 Sb\n0.901700 0.901700 0.901700 Sb\n0.682547 0.574509 0.322733 S\n0.822733 0.074509 0.182547 S\n0.322733 0.682547 0.574509 S\n0.182547 0.822733 0.074509 S\n0.574509 0.322733 0.682547 S\n0.074509 0.182547 0.822733 S\n",
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{
"id": "mp-1229116",
"created_at": "2022-09-04T14:45:16.729132Z",
"structure_string": "Ag3 S1 Br1\n1.0\n0.000000 4.919674 -0.141502\n0.000000 -0.141627 4.978650\n4.825298 0.000000 0.000000\nAg S Br\n3 1 1\ndirect\n0.509745 0.633248 0.000000 Ag\n0.395010 0.982903 0.500000 Ag\n0.985456 0.392605 0.500000 Ag\n0.495991 0.489975 0.500000 S\n0.998798 0.001269 0.000000 Br\n",
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{
"id": "mp-36600",
"created_at": "2022-09-04T14:42:04.696637Z",
"structure_string": "Ag6 S2 Br2\n1.0\n0.000000 4.905600 4.963868\n4.801228 0.000000 4.963868\n4.801228 4.905600 0.000000\nAg S Br\n6 2 2\ndirect\n0.435853 0.435853 0.064147 Ag\n0.563872 0.939330 0.060670 Ag\n0.935853 0.935853 0.564147 Ag\n0.939330 0.563872 0.436128 Ag\n0.445330 0.445330 0.554670 Ag\n0.063791 0.063791 0.936209 Ag\n0.254481 0.754154 0.245846 S\n0.754154 0.254481 0.745519 S\n0.996189 0.496149 0.003811 Br\n0.496149 0.996189 0.503851 Br\n",
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"formula_full": "Ag6 S2 Br2",
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{
"id": "mp-1105645",
"created_at": "2022-09-04T14:46:13.575040Z",
"structure_string": "Ag12 S4 Br4\n1.0\n4.898851 -4.989522 0.000000\n4.898851 4.989522 0.000000\n0.000000 0.000000 9.917093\nAg S Br\n12 4 4\ndirect\n0.552885 0.974824 0.750000 Ag\n0.025176 0.447115 0.250000 Ag\n0.447115 0.025176 0.250000 Ag\n0.974824 0.552885 0.750000 Ag\n0.257448 0.257448 0.020667 Ag\n0.742552 0.742552 0.979333 Ag\n0.257448 0.257448 0.479333 Ag\n0.742552 0.742552 0.520667 Ag\n0.291776 0.708224 0.000000 Ag\n0.291776 0.708224 0.500000 Ag\n0.708224 0.291776 0.000000 Ag\n0.708224 0.291776 0.500000 Ag\n0.500000 0.000000 0.000000 S\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.967219 0.967219 0.750000 Br\n0.032781 0.032781 0.250000 Br\n0.495861 0.495861 0.750000 Br\n0.504139 0.504139 0.250000 Br\n",
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{
"id": "mp-1202934",
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"structure_string": "Ag12 Sb4 O16\n1.0\n7.282772 0.000000 0.000000\n0.000000 7.282772 0.000000\n0.000000 0.000000 8.811467\nAg Sb O\n12 4 16\ndirect\n0.736983 0.000000 0.750000 Ag\n0.263017 0.000000 0.250000 Ag\n0.000000 0.263017 0.500000 Ag\n0.000000 0.736983 0.000000 Ag\n0.180269 0.000000 0.750000 Ag\n0.819731 0.000000 0.250000 Ag\n0.000000 0.819731 0.500000 Ag\n0.000000 0.180269 0.000000 Ag\n0.799539 0.500000 0.750000 Ag\n0.200461 0.500000 0.250000 Ag\n0.500000 0.200461 0.500000 Ag\n0.500000 0.799539 0.000000 Ag\n0.279614 0.500000 0.750000 Sb\n0.720386 0.500000 0.250000 Sb\n0.500000 0.720386 0.500000 Sb\n0.500000 0.279614 0.000000 Sb\n0.484084 0.695046 0.730838 O\n0.515916 0.304954 0.230838 O\n0.695046 0.515916 0.480838 O\n0.304954 0.484084 0.980838 O\n0.484084 0.304954 0.769162 O\n0.515916 0.695046 0.269162 O\n0.304954 0.515916 0.519162 O\n0.695046 0.484084 0.019162 O\n0.086121 0.305231 0.734483 O\n0.913879 0.694769 0.234483 O\n0.305231 0.913879 0.484483 O\n0.694769 0.086121 0.984483 O\n0.086121 0.694769 0.765517 O\n0.913879 0.305231 0.265517 O\n0.694769 0.913879 0.515517 O\n0.305231 0.086121 0.015517 O\n",
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{
"id": "mp-1195261",
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{
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{
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"structure_string": "Ag3 Sb1\n1.0\n1.571596 -2.722084 0.000000\n1.571596 2.722084 0.000000\n0.000000 0.000000 9.615561\nAg Sb\n3 1\ndirect\n0.333333 0.666667 0.500000 Ag\n0.666667 0.333333 0.264478 Ag\n0.666667 0.333333 0.735522 Ag\n0.333333 0.666667 0.000000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ag-Sb",
"density": 8.989131441280312,
"density_atomic": 0.04861977343348726,
"volume": 82.27105388452856,
"volume_molar": 12.386196674154393,
"formula_full": "Ag3 Sb1",
"formula_reduced": "Ag3Sb",
"formula_anonymous": "AB3",
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"energy_per_atom": -3.0930043925,
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"formation_energy": null,
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"energy_uncorrected": -12.18001757,
"band_gap": 0.0,
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"total_magnetization": 0.0048827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.186000Z",
"spacegroup": 187
},
{
"id": "mp-1201018",
"created_at": "2022-09-04T14:40:56.581835Z",
"structure_string": "Ag12 S16 O48 F16\n1.0\n13.319759 0.000000 0.000000\n0.000000 5.446829 0.000000\n0.000000 3.604389 19.912835\nAg S O F\n12 16 48 16\ndirect\n0.432442 0.205688 0.050488 Ag\n0.932442 0.794312 0.449512 Ag\n0.567558 0.794312 0.949512 Ag\n0.067558 0.205688 0.550488 Ag\n0.364683 0.250544 0.555776 Ag\n0.864683 0.749456 0.944224 Ag\n0.635317 0.749456 0.444224 Ag\n0.135317 0.250544 0.055776 Ag\n0.982898 0.974741 0.761155 Ag\n0.482898 0.025259 0.738845 Ag\n0.017102 0.025259 0.238845 Ag\n0.517102 0.974741 0.261155 Ag\n0.727561 0.033120 0.779199 S\n0.227561 0.966880 0.720801 S\n0.272439 0.966880 0.220801 S\n0.772439 0.033120 0.279199 S\n0.966880 0.614065 0.649838 S\n0.466880 0.385935 0.850162 S\n0.033120 0.385935 0.350162 S\n0.533120 0.614065 0.149838 S\n0.507312 0.671228 0.616582 S\n0.007312 0.328772 0.883418 S\n0.492688 0.328772 0.383418 S\n0.992688 0.671228 0.116582 S\n0.219997 0.770820 0.493341 S\n0.719997 0.229180 0.006659 S\n0.780003 0.229180 0.506659 S\n0.280003 0.770820 0.993341 S\n0.821219 0.012350 0.742627 O\n0.321219 0.987650 0.757373 O\n0.178781 0.987650 0.257373 O\n0.678781 0.012350 0.242627 O\n0.712884 0.865968 0.842092 O\n0.212884 0.134032 0.657908 O\n0.287116 0.134032 0.157908 O\n0.787116 0.865968 0.342092 O\n0.645839 0.054169 0.729843 O\n0.145839 0.945831 0.770157 O\n0.354161 0.945831 0.270157 O\n0.854161 0.054169 0.229843 O\n0.989843 0.874347 0.657341 O\n0.489843 0.125653 0.842659 O\n0.010157 0.125653 0.342659 O\n0.510157 0.874347 0.157341 O\n0.999910 0.565841 0.584727 O\n0.499910 0.434159 0.915273 O\n0.000090 0.434159 0.415273 O\n0.500090 0.565841 0.084727 O\n0.991449 0.430883 0.707955 O\n0.491449 0.569117 0.792045 O\n0.008551 0.569117 0.292045 O\n0.508551 0.430883 0.207955 O\n0.474084 0.905257 0.637705 O\n0.974084 0.094743 0.862295 O\n0.525916 0.094743 0.362295 O\n0.025916 0.905257 0.137705 O\n0.523920 0.702546 0.545090 O\n0.023920 0.297454 0.954910 O\n0.476080 0.297454 0.454910 O\n0.976080 0.702546 0.045090 O\n0.450477 0.450228 0.646169 O\n0.950477 0.549772 0.853831 O\n0.549523 0.549772 0.353831 O\n0.049523 0.450228 0.146169 O\n0.293732 0.866747 0.534801 O\n0.793732 0.133253 0.965199 O\n0.706268 0.133253 0.465199 O\n0.206268 0.866747 0.034801 O\n0.123799 0.903949 0.485580 O\n0.623799 0.096051 0.014420 O\n0.876201 0.096051 0.514420 O\n0.376201 0.903949 0.985580 O\n0.211409 0.497982 0.507050 O\n0.711409 0.502018 0.992950 O\n0.788591 0.502018 0.492950 O\n0.288591 0.497982 0.007050 O\n0.733913 0.303416 0.799426 F\n0.233913 0.696584 0.700574 F\n0.266087 0.696584 0.200574 F\n0.766087 0.303416 0.299426 F\n0.847481 0.610031 0.645198 F\n0.347481 0.389969 0.854802 F\n0.152519 0.389969 0.354802 F\n0.652519 0.610031 0.145198 F\n0.616293 0.626761 0.649582 F\n0.116293 0.373239 0.850418 F\n0.383707 0.373239 0.350418 F\n0.883707 0.626761 0.149582 F\n0.266162 0.828962 0.419281 F\n0.766162 0.171038 0.080719 F\n0.733838 0.171038 0.580719 F\n0.233838 0.828962 0.919281 F\n",
"nsites": 92,
"nelements": 4,
"elements": [
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"S",
"O",
"F"
],
"chemical_system": "Ag-F-O-S",
"density": 3.3096228443256432,
"density_atomic": 0.06368169642343961,
"volume": 1444.6851319453408,
"volume_molar": 9.45662741136306,
"formula_full": "Ag12 S16 O48 F16",
"formula_reduced": "Ag3S4(O3F)4",
"formula_anonymous": "A3B4C4D12",
"energy": -519.1669643700001,
"energy_per_atom": -5.643119177934784,
"energy_above_hull": null,
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"energy_uncorrected": -478.7989643700001,
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"updated_at": "2021-11-28T01:35:02.174000Z",
"spacegroup": 14
}
]
}