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{
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{
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{
"id": "mp-36600",
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"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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{
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{
"id": "mp-1183018",
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"structure_string": "Ag6 Sb2 S6\n1.0\n3.912788 2.758444 1.070797\n-2.912259 2.937084 2.901061\n0.785428 -9.546827 10.486030\nAg Sb S\n6 2 6\ndirect\n0.678520 0.734768 0.130643 Ag\n0.547877 0.234768 0.869357 Ag\n0.136264 0.465840 0.501854 Ag\n0.092347 0.016397 0.679617 Ag\n0.412730 0.516397 0.320383 Ag\n0.634410 0.965840 0.498146 Ag\n0.148888 0.527167 0.057490 Sb\n0.091398 0.027167 0.942510 Sb\n0.632100 0.467180 0.493068 S\n0.139032 0.967180 0.506932 S\n0.073628 0.888102 0.256809 S\n0.146735 0.625246 0.798683 S\n0.348052 0.125246 0.201317 S\n0.816819 0.388102 0.743191 S\n",
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{
"id": "mp-555269",
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"structure_string": "Ag12 Sb4 S12\n1.0\n16.013594 0.000000 0.000000\n0.000000 6.400638 0.000000\n0.000000 3.126643 6.272732\nAg Sb S\n12 4 12\ndirect\n0.811074 0.710589 0.056984 Ag\n0.742992 0.310965 0.472946 Ag\n0.311074 0.789411 0.943016 Ag\n0.902057 0.467866 0.589685 Ag\n0.242992 0.189035 0.527054 Ag\n0.597943 0.967866 0.589685 Ag\n0.188926 0.289411 0.943016 Ag\n0.257008 0.689035 0.527054 Ag\n0.097943 0.532134 0.410315 Ag\n0.402057 0.032134 0.410315 Ag\n0.688926 0.210589 0.056984 Ag\n0.757008 0.810965 0.472946 Ag\n0.551883 0.672715 0.193161 Sb\n0.051883 0.827285 0.806839 Sb\n0.448117 0.327285 0.806839 Sb\n0.948117 0.172715 0.193161 Sb\n0.057419 0.231297 0.780736 S\n0.442581 0.731297 0.780736 S\n0.557419 0.268703 0.219264 S\n0.167106 0.625523 0.057111 S\n0.636644 0.555731 0.529111 S\n0.136644 0.944269 0.470889 S\n0.942581 0.768703 0.219264 S\n0.363356 0.444269 0.470889 S\n0.863356 0.055731 0.529111 S\n0.667106 0.874477 0.942889 S\n0.332894 0.125523 0.057111 S\n0.832894 0.374477 0.942889 S\n",
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{
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{
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"id": "mp-1215115",
"created_at": "2022-09-04T14:46:16.223879Z",
"structure_string": "Ag6 Se6 N2 O6\n1.0\n-3.728350 -6.457692 -1.906087\n-2.389201 5.684534 0.953044\n-1.762880 -3.053398 -11.818133\nAg Se N O\n6 6 2 6\ndirect\n0.971228 0.369525 0.887360 Ag\n0.027897 0.958195 0.634822 Ag\n0.101703 0.630475 0.387360 Ag\n0.617141 0.659241 0.910913 Ag\n0.569702 0.041805 0.134822 Ag\n0.457900 0.340759 0.410913 Ag\n0.087583 0.850831 0.838273 Se\n0.726961 0.745320 0.100864 Se\n0.736752 0.149169 0.338273 Se\n0.131224 0.366054 0.023551 Se\n0.481641 0.254680 0.600864 Se\n0.265170 0.633946 0.523551 Se\n0.067928 0.005761 0.004652 N\n0.562167 0.994239 0.504652 N\n0.797380 0.222574 0.754442 O\n0.621595 0.755523 0.740189 O\n0.074806 0.777426 0.254442 O\n0.579593 0.970435 0.781734 O\n0.366072 0.244477 0.240189 O\n0.109157 0.029565 0.281734 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ag",
"Se",
"N",
"O"
],
"chemical_system": "Ag-N-O-Se",
"density": 5.170861612516801,
"density_atomic": 0.05002438835003314,
"volume": 399.80498831999716,
"volume_molar": 12.038409581065894,
"formula_full": "Ag6 Se6 N2 O6",
"formula_reduced": "Ag3Se3NO3",
"formula_anonymous": "AB3C3D3",
"energy": -78.61182009999999,
"energy_per_atom": -3.9305910049999992,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.8898201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7440538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.581000Z",
"spacegroup": 9
}
]
}