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{
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{
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{
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"structure_string": "Ag4 Se12 I4\n1.0\n5.101597 0.000000 0.000000\n0.000000 8.251258 0.000000\n0.000000 0.000000 15.050090\nAg Se I\n4 12 4\ndirect\n0.697708 0.250000 0.750000 Ag\n0.302292 0.750000 0.250000 Ag\n0.302292 0.750000 0.750000 Ag\n0.697708 0.250000 0.250000 Ag\n0.385662 0.369795 0.621132 Se\n0.614338 0.869795 0.878868 Se\n0.600801 0.261043 0.000000 Se\n0.614338 0.869795 0.121132 Se\n0.399199 0.738957 0.000000 Se\n0.614338 0.630205 0.621132 Se\n0.385662 0.369795 0.378868 Se\n0.600801 0.238957 0.500000 Se\n0.399199 0.761043 0.500000 Se\n0.614338 0.630205 0.378868 Se\n0.385662 0.130205 0.121132 Se\n0.385662 0.130205 0.878868 Se\n0.000000 0.500000 0.165775 I\n0.000000 0.000000 0.334225 I\n0.000000 0.000000 0.665775 I\n0.000000 0.500000 0.834225 I\n",
"nsites": 20,
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"formula_full": "Ag4 Se12 I4",
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},
{
"id": "mp-379",
"created_at": "2022-09-04T14:41:14.736583Z",
"structure_string": "Ag1 Se1\n1.0\n0.000000 2.988606 2.988606\n2.988606 0.000000 2.988606\n2.988606 2.988606 0.000000\nAg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 Se\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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"volume": 283.0101761042696,
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"formula_full": "Ag2 Sb2 W2 O14",
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"spacegroup": 74
},
{
"id": "mp-1229007",
"created_at": "2022-09-04T14:48:27.996355Z",
"structure_string": "Ag1 Sb1 Te1 Se1\n1.0\n4.117145 0.000000 0.000000\n0.000000 4.117145 0.000000\n0.000000 0.000000 6.211630\nAg Sb Te Se\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Se\n",
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"formula_full": "Ag1 Sb1 Te1 Se1",
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},
{
"id": "mp-1229237",
"created_at": "2022-09-04T14:45:16.768492Z",
"structure_string": "Ag1 Sb1 Te16 Pb14\n1.0\n-4.619703 4.619703 12.899322\n4.619703 -4.619703 12.899322\n4.619703 4.619703 -12.899322\nAg Sb Te Pb\n1 1 16 14\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Sb\n0.125031 0.625031 0.500000 Te\n0.374969 0.874969 0.500000 Te\n0.625031 0.125031 0.500000 Te\n0.874969 0.374969 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.757377 0.757377 0.514754 Te\n0.000000 0.000000 0.500000 Te\n0.242623 0.242623 0.485246 Te\n0.615628 0.615628 0.000000 Te\n0.879529 0.879529 0.000000 Te\n0.120471 0.120471 0.000000 Te\n0.384372 0.384372 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.757377 0.242623 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.242623 0.757377 0.000000 Te\n0.250000 0.750000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.750000 0.250000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.374659 0.374659 0.501412 Pb\n0.625341 0.625341 0.498588 Pb\n0.873247 0.873247 0.498588 Pb\n0.126753 0.126753 0.501412 Pb\n0.374659 0.873247 0.000000 Pb\n0.625341 0.126753 0.000000 Pb\n0.873247 0.374659 0.000000 Pb\n0.126753 0.625341 0.000000 Pb\n0.747579 0.747579 0.000000 Pb\n0.252421 0.252421 0.000000 Pb\n",
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"formula_full": "Ag1 Sb1 Te16 Pb14",
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"spacegroup": 139
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{
"id": "mp-555028",
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"structure_string": "Ag1 Sb1 Te6 S16 O6 F30\n1.0\n10.820868 0.000000 0.000000\n3.610198 10.477046 0.000000\n1.193625 1.461552 11.050054\nAg Sb Te S O F\n1 1 6 16 6 30\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Sb\n0.237721 0.177395 0.029475 Te\n0.086612 0.569675 0.679605 Te\n0.762279 0.822605 0.970525 Te\n0.767310 0.346849 0.935297 Te\n0.913388 0.430325 0.320395 Te\n0.232690 0.653151 0.064703 Te\n0.479243 0.668852 0.421389 S\n0.377727 0.840142 0.325500 S\n0.622273 0.159858 0.674500 S\n0.492615 0.724007 0.709202 S\n0.410676 0.292728 0.458106 S\n0.183748 0.046731 0.502787 S\n0.203340 0.972677 0.681704 S\n0.189279 0.906314 0.399508 S\n0.400926 0.919700 0.713098 S\n0.816252 0.953269 0.497213 S\n0.796660 0.027323 0.318296 S\n0.599074 0.080300 0.286902 S\n0.507385 0.275993 0.290798 S\n0.589324 0.707272 0.541894 S\n0.520757 0.331148 0.578611 S\n0.810721 0.093686 0.600492 S\n0.110047 0.514730 0.846507 O\n0.146451 0.346565 0.063038 O\n0.924323 0.389212 0.924933 O\n0.889953 0.485270 0.153493 O\n0.075677 0.610788 0.075067 O\n0.853549 0.653435 0.936962 O\n0.093071 0.118901 0.075485 F\n0.725311 0.432407 0.779056 F\n0.665361 0.993154 0.991689 F\n0.205113 0.744670 0.908365 F\n0.139104 0.803583 0.132596 F\n0.911705 0.572747 0.684164 F\n0.288344 0.136903 0.190366 F\n0.088295 0.427253 0.315836 F\n0.144061 0.398946 0.645051 F\n0.334639 0.006846 0.008311 F\n0.794887 0.255330 0.091635 F\n0.391254 0.219907 0.981759 F\n0.860896 0.196417 0.867404 F\n0.711656 0.863097 0.809634 F\n0.616671 0.297514 0.939903 F\n0.608746 0.780093 0.018241 F\n0.971272 0.254677 0.300897 F\n0.028728 0.745323 0.699103 F\n0.383329 0.702486 0.060097 F\n0.802819 0.795669 0.133461 F\n0.274689 0.567593 0.220944 F\n0.662687 0.494758 0.001950 F\n0.077027 0.621864 0.512212 F\n0.260348 0.572088 0.661463 F\n0.197181 0.204331 0.866539 F\n0.855939 0.601054 0.354949 F\n0.906929 0.881099 0.924515 F\n0.922973 0.378136 0.487788 F\n0.337313 0.505242 0.998050 F\n0.739652 0.427912 0.338537 F\n",
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"formula_full": "Ag1 Sb1 Te6 S16 O6 F30",
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{
"id": "mp-1229036",
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"structure_string": "Ag1 Sb1 Te3 Pb1\n1.0\n-2.226025 3.152296 6.630975\n2.226025 -3.152296 6.630975\n2.226025 3.152296 -6.630975\nAg Sb Te Pb\n1 1 3 1\ndirect\n0.001437 0.001437 0.000000 Ag\n0.329812 0.329812 0.000000 Sb\n0.845095 0.345095 0.500000 Te\n0.488317 0.988317 0.500000 Te\n0.162297 0.662297 0.500000 Te\n0.673043 0.673043 0.000000 Pb\n",
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{
"id": "mp-1229055",
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{
"id": "mp-1247932",
"created_at": "2022-09-04T14:48:13.395179Z",
"structure_string": "Ag7 Sb7 Te14\n1.0\n3.744696 0.033018 2.288344\n-0.642645 4.431480 60.961350\n0.501571 0.678856 58.994156\nAg Sb Te\n7 7 14\ndirect\n0.920024 0.431371 0.080024 Ag\n0.933718 0.515182 0.065572 Ag\n0.974282 0.620711 0.025907 Ag\n0.000181 0.714480 0.999801 Ag\n0.065705 0.913162 0.934628 Ag\n0.026064 0.807867 0.974077 Ag\n0.080020 0.997315 0.919836 Ag\n0.070710 0.060537 0.929374 Sb\n0.022500 0.090323 0.977994 Sb\n0.020272 0.159960 0.980121 Sb\n0.999928 0.214355 0.999952 Sb\n0.980367 0.268847 0.019667 Sb\n0.977489 0.338131 0.022130 Sb\n0.928759 0.367798 0.070863 Sb\n0.469161 0.973330 0.531174 Te\n0.447217 0.026210 0.552781 Te\n0.458654 0.107486 0.541305 Te\n0.499992 0.214361 0.499934 Te\n0.541535 0.321155 0.458607 Te\n0.552587 0.402255 0.447299 Te\n0.530827 0.455275 0.468798 Te\n0.516164 0.513711 0.483976 Te\n0.509203 0.578948 0.491262 Te\n0.507508 0.648964 0.492950 Te\n0.499838 0.714348 0.499958 Te\n0.493435 0.779901 0.506762 Te\n0.490577 0.849406 0.508979 Te\n0.483282 0.914613 0.516272 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ag",
"Sb",
"Te"
],
"chemical_system": "Ag-Sb-Te",
"density": 6.87103014979628,
"density_atomic": 0.03413853463356838,
"volume": 820.1875183144982,
"volume_molar": 17.64030244601781,
"formula_full": "Ag7 Sb7 Te14",
"formula_reduced": "AgSbTe2",
"formula_anonymous": "ABC2",
"energy": -74.70343203,
"energy_per_atom": -2.6679797153571427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.79543203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0425297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.348000Z",
"spacegroup": 123
},
{
"id": "mp-1247876",
"created_at": "2022-09-04T14:39:23.487548Z",
"structure_string": "Ag4 Sb4 Te8\n1.0\n6.136512 0.000000 0.000000\n0.000000 6.136512 0.000000\n0.000000 0.000000 12.108707\nAg Sb Te\n4 4 8\ndirect\n0.500000 0.500000 -0.000000 Ag\n0.500000 0.000000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.250000 Ag\n0.500000 0.500000 0.250000 Sb\n0.500000 0.500000 0.750000 Sb\n0.500000 -0.000000 0.250000 Sb\n0.000000 0.500000 0.750000 Sb\n0.000000 0.000000 -0.000000 Te\n0.500000 0.000000 0.997703 Te\n0.500000 0.000000 0.502297 Te\n0.000000 0.000000 0.250000 Te\n-0.000000 0.000000 0.500000 Te\n-0.000000 0.500000 0.002297 Te\n-0.000000 0.500000 0.497703 Te\n0.000000 0.000000 0.750000 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ag",
"Sb",
"Te"
],
"chemical_system": "Ag-Sb-Te",
"density": 7.062460230207261,
"density_atomic": 0.0350896500103814,
"volume": 455.97490984567656,
"volume_molar": 17.162156813243588,
"formula_full": "Ag4 Sb4 Te8",
"formula_reduced": "AgSbTe2",
"formula_anonymous": "ABC2",
"energy": -55.59535853,
"energy_per_atom": -3.474709908125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.21935853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.441000Z",
"spacegroup": 131
}
]
}