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{
"id": "mp-559602",
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"structure_string": "Ag2 Sb2 S32 F12\n1.0\n4.127113 9.231520 0.000000\n-4.127113 9.231520 0.000000\n0.000000 3.260429 16.050128\nAg Sb S F\n2 2 32 12\ndirect\n0.166867 0.833133 0.750000 Ag\n0.833133 0.166867 0.250000 Ag\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.086974 0.275808 0.582930 S\n0.990326 0.714774 0.936985 S\n0.298923 0.899467 0.171071 S\n0.958692 0.359786 0.332844 S\n0.100533 0.701077 0.328929 S\n0.098396 0.065931 0.849299 S\n0.523628 0.215587 0.258377 S\n0.901604 0.934069 0.150701 S\n0.215587 0.523628 0.758377 S\n0.784413 0.476372 0.241623 S\n0.899467 0.298923 0.671071 S\n0.701077 0.100533 0.828929 S\n0.065931 0.098396 0.349299 S\n0.913026 0.724192 0.417070 S\n0.009674 0.285226 0.063015 S\n0.041308 0.640214 0.667156 S\n0.714774 0.990326 0.436985 S\n0.640214 0.041308 0.167156 S\n0.681750 0.065533 0.713536 S\n0.934069 0.901604 0.650701 S\n0.065533 0.681750 0.213536 S\n0.318250 0.934467 0.286464 S\n0.285226 0.009674 0.563015 S\n0.498898 0.899008 0.627573 S\n0.899008 0.498898 0.127573 S\n0.724192 0.913026 0.917070 S\n0.476372 0.784413 0.741623 S\n0.100992 0.501102 0.872427 S\n0.501102 0.100992 0.372427 S\n0.934467 0.318250 0.786464 S\n0.359786 0.958692 0.832844 S\n0.275808 0.086974 0.082930 S\n0.257999 0.705928 0.478298 F\n0.568051 0.640609 0.464980 F\n0.742002 0.294072 0.521702 F\n0.562943 0.450567 0.112847 F\n0.359391 0.431949 0.035020 F\n0.450567 0.562943 0.612847 F\n0.437057 0.549433 0.887153 F\n0.640609 0.568051 0.964980 F\n0.705928 0.257998 0.978298 F\n0.549433 0.437057 0.387153 F\n0.294072 0.742001 0.021702 F\n0.431949 0.359391 0.535020 F\n",
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{
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{
"id": "mp-33683",
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"structure_string": "Ag2 Sb2 Se4\n1.0\n-2.869752 2.869752 5.884839\n2.869752 -2.869752 5.884839\n2.869752 2.869752 -5.884839\nAg Sb Se\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 Sb\n0.753415 0.753415 0.000000 Se\n0.996585 0.496585 0.500000 Se\n0.503415 0.003415 0.500000 Se\n0.246585 0.246585 0.000000 Se\n",
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"formula_full": "Ag2 Sb2 Se4",
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{
"id": "mp-1229025",
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"structure_string": "Ag2 Sb2 Te4\n1.0\n6.140985 0.000000 0.000000\n0.000000 6.140985 0.000000\n0.000000 0.000000 6.068290\nAg Sb Te\n2 2 4\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n",
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{
"id": "mp-1229079",
"created_at": "2022-09-04T14:44:53.501339Z",
"structure_string": "Ag2 Sb2 W2 O14\n1.0\n-3.638080 3.710954 5.240639\n3.638080 -3.710954 5.240639\n3.638080 3.710954 -5.240639\nAg Sb W O\n2 2 2 14\ndirect\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.418952 0.668952 0.750000 O\n0.581048 0.331048 0.250000 O\n0.326320 0.076320 0.250000 O\n0.943082 0.693082 0.250000 O\n0.310566 0.680745 0.244825 O\n0.935921 0.065741 0.255175 O\n0.310566 0.065741 0.629821 O\n0.935921 0.680745 0.870179 O\n0.673680 0.923680 0.750000 O\n0.056918 0.306918 0.750000 O\n0.689434 0.319255 0.755175 O\n0.064079 0.934259 0.744825 O\n0.689434 0.934259 0.370179 O\n0.064079 0.319255 0.129821 O\n",
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{
"id": "mp-1199846",
"created_at": "2022-09-04T14:41:05.399887Z",
"structure_string": "Ag2 Sb6 I2 F48\n1.0\n9.145450 5.340018 0.000000\n-9.145450 5.340018 0.000000\n0.000000 0.517905 9.815344\nAg Sb I F\n2 6 2 48\ndirect\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.341981 0.174582 0.751506 Sb\n0.825418 0.658019 0.748494 Sb\n0.828585 0.171415 0.750000 Sb\n0.174582 0.341981 0.251506 Sb\n0.171415 0.828585 0.250000 Sb\n0.658019 0.825418 0.248494 Sb\n0.333409 0.666591 0.750000 I\n0.666591 0.333409 0.250000 I\n0.327606 0.318037 0.853216 F\n0.988777 0.673838 0.840303 F\n0.680425 0.008588 0.852884 F\n0.318037 0.327606 0.353216 F\n0.008588 0.680425 0.352884 F\n0.673838 0.988777 0.340303 F\n0.672394 0.681963 0.146784 F\n0.011223 0.326162 0.159697 F\n0.319575 0.991412 0.147116 F\n0.681963 0.672394 0.646784 F\n0.991412 0.319575 0.647116 F\n0.326162 0.011223 0.659697 F\n0.485521 0.311670 0.625372 F\n0.834875 0.527326 0.625850 F\n0.694045 0.174499 0.628365 F\n0.311670 0.485521 0.125372 F\n0.174499 0.694045 0.128365 F\n0.527326 0.834875 0.125850 F\n0.514479 0.688330 0.374628 F\n0.165125 0.472674 0.374150 F\n0.305955 0.825501 0.371635 F\n0.688330 0.514479 0.874628 F\n0.825501 0.305955 0.871635 F\n0.472674 0.165125 0.874150 F\n0.190754 0.524576 0.861354 F\n0.330444 0.803723 0.856126 F\n0.470443 0.662639 0.856162 F\n0.524576 0.190754 0.361354 F\n0.662639 0.470443 0.356162 F\n0.803723 0.330444 0.356126 F\n0.809246 0.475424 0.138646 F\n0.669556 0.196277 0.143874 F\n0.529557 0.337361 0.143838 F\n0.475424 0.809246 0.638646 F\n0.337361 0.529557 0.643838 F\n0.196277 0.669556 0.643874 F\n0.189339 0.166905 0.640898 F\n0.976394 0.821886 0.625477 F\n0.843061 0.027216 0.635078 F\n0.166905 0.189339 0.140898 F\n0.027216 0.843061 0.135078 F\n0.821886 0.976394 0.125477 F\n0.810661 0.833095 0.359102 F\n0.023606 0.178114 0.374523 F\n0.156939 0.972784 0.364922 F\n0.833095 0.810661 0.859102 F\n0.972784 0.156939 0.864922 F\n0.178114 0.023606 0.874523 F\n",
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{
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"structure_string": "Ag2 Sb6 Pb2 S12\n1.0\n0.000000 0.000000 4.211703\n6.521926 0.000000 2.105852\n0.000000 19.350776 0.000000\nAg Sb Pb S\n2 6 2 12\ndirect\n0.589154 0.821692 0.129839 Ag\n0.410846 0.178308 0.629839 Ag\n0.858178 0.283644 0.057921 Sb\n0.119419 0.761162 0.951104 Sb\n0.880581 0.238838 0.451104 Sb\n0.141822 0.716356 0.557921 Sb\n0.382261 0.235477 0.865697 Sb\n0.617739 0.764523 0.365697 Sb\n0.665383 0.669234 0.739977 Pb\n0.334617 0.330766 0.239977 Pb\n0.961181 0.077638 0.162613 S\n0.010624 0.978751 0.841311 S\n0.989376 0.021249 0.341311 S\n0.038819 0.922362 0.662613 S\n0.682203 0.635594 0.245506 S\n0.317797 0.364406 0.745506 S\n0.740889 0.518222 0.899287 S\n0.252861 0.494278 0.093223 S\n0.747139 0.505722 0.593223 S\n0.259111 0.481778 0.399287 S\n0.515702 0.968595 0.005020 S\n0.484298 0.031405 0.505020 S\n",
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{
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{
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{
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"structure_string": "Ag2 Sb6 Pb2 S12\n1.0\n5.864253 0.000000 0.000000\n0.000000 7.586258 0.000000\n0.000000 4.200440 14.751674\nAg Sb Pb S\n2 6 2 12\ndirect\n0.820986 0.260164 0.710155 Ag\n0.179014 0.260164 0.210155 Ag\n0.265927 0.341967 0.969373 Sb\n0.314671 0.668430 0.532748 Sb\n0.712241 0.650422 0.749370 Sb\n0.287759 0.650422 0.249370 Sb\n0.685329 0.668430 0.032748 Sb\n0.734073 0.341967 0.469373 Sb\n0.324760 0.015095 0.775498 Pb\n0.675240 0.015095 0.275498 Pb\n0.823593 0.929641 0.795743 S\n0.176407 0.929641 0.295743 S\n0.068045 0.531062 0.700039 S\n0.931955 0.531062 0.200039 S\n0.466769 0.860228 0.111760 S\n0.470802 0.218425 0.382613 S\n0.529198 0.218425 0.882613 S\n0.533231 0.860228 0.611760 S\n0.328381 0.679578 0.925536 S\n0.671619 0.679578 0.425536 S\n0.543628 0.344989 0.097165 S\n0.456372 0.344989 0.597165 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Pb",
"S"
],
"chemical_system": "Ag-Pb-S-Sb",
"density": 4.416532852230934,
"density_atomic": 0.0335228603126795,
"volume": 656.2685819407493,
"volume_molar": 17.964280803694486,
"formula_full": "Ag2 Sb6 Pb2 S12",
"formula_reduced": "AgSb3PbS6",
"formula_anonymous": "ABC3D6",
"energy": -97.29953093999998,
"energy_per_atom": -4.422705951818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.26353094,
"band_gap": 1.2338000000000005,
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"is_magnetic": false,
"total_magnetization": 0.0801676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.019000Z",
"spacegroup": 7
},
{
"id": "mp-1101086",
"created_at": "2022-09-04T14:39:47.681377Z",
"structure_string": "Ag2 Se10\n1.0\n9.652515 5.591606 0.000000\n-9.652515 5.591606 0.000000\n0.000000 3.578689 5.911053\nAg Se\n2 10\ndirect\n0.366776 0.334194 0.704559 Ag\n0.334194 0.366776 0.204559 Ag\n0.141615 0.280036 0.029480 Se\n0.280036 0.141615 0.529480 Se\n0.144603 0.496836 0.868287 Se\n0.496836 0.144603 0.368287 Se\n0.712508 0.406803 0.158293 Se\n0.406803 0.712508 0.658293 Se\n0.652514 0.518041 0.883987 Se\n0.518041 0.652514 0.383987 Se\n0.394618 0.631656 0.155496 Se\n0.631656 0.394618 0.655496 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"Se"
],
"chemical_system": "Ag-Se",
"density": 2.616306428249072,
"density_atomic": 0.01880655938169983,
"volume": 638.0752457930655,
"volume_molar": 32.02149121364532,
"formula_full": "Ag2 Se10",
"formula_reduced": "AgSe5",
"formula_anonymous": "AB5",
"energy": -44.25041969,
"energy_per_atom": -3.6875349741666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.53041969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.03504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.439000Z",
"spacegroup": 9
},
{
"id": "mp-1229100",
"created_at": "2022-09-04T14:41:19.287800Z",
"structure_string": "Ag2 Se1\n1.0\n-2.303267 2.303267 -3.181388\n2.303267 -2.303267 -3.181388\n-2.303267 -2.303267 -3.181388\nAg Se\n2 1\ndirect\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ag",
"Se"
],
"chemical_system": "Ag-Se",
"density": 7.248676656330144,
"density_atomic": 0.04443815855561689,
"volume": 67.50954804406058,
"volume_molar": 13.551733365510517,
"formula_full": "Ag2 Se1",
"formula_reduced": "Ag2Se",
"formula_anonymous": "AB2",
"energy": -9.75855842,
"energy_per_atom": -3.2528528066666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.28655842,
"band_gap": 0.0908000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.833000Z",
"spacegroup": 225
}
]
}