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{
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{
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"structure_string": "V8 Cd24 Se20 O84\n1.0\n5.549387 0.000000 0.000000\n0.000000 15.628953 0.000000\n0.000000 1.857823 24.430882\nV Cd Se O\n8 24 20 84\ndirect\n0.261112 0.791154 0.313280 V\n0.238888 0.791154 0.813280 V\n0.738888 0.208846 0.686720 V\n0.776859 0.903031 0.271908 V\n0.723141 0.903031 0.771908 V\n0.761112 0.208846 0.186720 V\n0.276859 0.096969 0.228092 V\n0.223141 0.096969 0.728092 V\n0.217286 0.227137 0.414537 Cd\n0.680712 0.376409 0.355619 Cd\n0.180712 0.623591 0.144381 Cd\n0.282714 0.227137 0.914537 Cd\n0.289804 0.544584 0.796992 Cd\n0.262798 0.912625 0.527387 Cd\n0.782714 0.772863 0.585463 Cd\n0.297558 0.987940 0.875308 Cd\n0.744240 0.530735 0.042742 Cd\n0.819288 0.376409 0.855619 Cd\n0.210196 0.544584 0.296992 Cd\n0.797558 0.012060 0.624692 Cd\n0.244240 0.469265 0.457258 Cd\n0.702442 0.012060 0.124692 Cd\n0.237202 0.912625 0.027387 Cd\n0.202442 0.987940 0.375308 Cd\n0.319288 0.623591 0.644381 Cd\n0.717286 0.772863 0.085463 Cd\n0.255760 0.469265 0.957258 Cd\n0.762798 0.087375 0.972613 Cd\n0.710196 0.455416 0.203008 Cd\n0.789804 0.455416 0.703008 Cd\n0.755760 0.530735 0.542742 Cd\n0.737202 0.087375 0.472613 Cd\n0.719528 0.574849 0.389770 Se\n0.219528 0.425151 0.110230 Se\n0.285517 0.682119 0.501199 Se\n0.705158 0.881206 0.443654 Se\n0.280472 0.425151 0.610230 Se\n0.294842 0.118794 0.556346 Se\n0.780472 0.574849 0.889770 Se\n0.314574 0.339121 0.778843 Se\n0.214483 0.682119 0.001199 Se\n0.794842 0.881206 0.943654 Se\n0.185426 0.339121 0.278843 Se\n0.260200 0.858086 0.158149 Se\n0.239800 0.858086 0.658149 Se\n0.714483 0.317881 0.498801 Se\n0.814574 0.660879 0.721157 Se\n0.685426 0.660879 0.221157 Se\n0.760200 0.141914 0.341851 Se\n0.785517 0.317881 0.998801 Se\n0.205158 0.118794 0.056346 Se\n0.739800 0.141914 0.841851 Se\n0.020071 0.893046 0.606880 O\n0.948741 0.411889 0.285091 O\n0.468946 0.492988 0.113231 O\n0.292534 0.030307 0.285689 O\n0.018868 0.488715 0.144170 O\n0.448741 0.588111 0.214909 O\n0.610985 0.242465 0.969687 O\n0.756356 0.160982 0.627432 O\n0.207466 0.030307 0.785689 O\n0.606207 0.832527 0.505443 O\n0.256356 0.839018 0.872568 O\n0.390777 0.417359 0.256317 O\n0.479929 0.893046 0.106880 O\n0.411003 0.596376 0.998072 O\n0.995794 0.034157 0.057723 O\n0.487282 0.865393 0.615970 O\n0.480557 0.648637 0.556693 O\n0.284123 0.683402 0.324509 O\n0.542657 0.939510 0.960320 O\n0.990732 0.837300 0.773815 O\n0.609223 0.582641 0.743683 O\n0.109223 0.417359 0.756317 O\n0.518868 0.511285 0.355830 O\n0.817039 0.953760 0.329322 O\n0.987282 0.134607 0.884030 O\n0.495708 0.819357 0.770373 O\n0.743644 0.160982 0.127432 O\n0.317039 0.046240 0.170678 O\n0.162595 0.751704 0.663645 O\n0.893793 0.832527 0.005443 O\n0.889015 0.242465 0.469687 O\n0.481132 0.488715 0.644170 O\n0.906948 0.557530 0.953886 O\n0.019443 0.648637 0.056693 O\n0.715877 0.316598 0.675491 O\n0.106207 0.167473 0.994557 O\n0.504292 0.180643 0.229627 O\n0.110985 0.757535 0.530313 O\n0.957343 0.939510 0.460320 O\n0.968946 0.507012 0.386769 O\n0.004206 0.965843 0.942277 O\n0.588997 0.403624 0.001928 O\n0.911003 0.403624 0.501928 O\n0.243644 0.839018 0.372568 O\n0.520071 0.106954 0.893120 O\n0.979929 0.106954 0.393120 O\n0.093052 0.442470 0.046114 O\n0.707466 0.969693 0.714311 O\n0.406948 0.442470 0.546114 O\n0.290119 0.327331 0.345854 O\n0.004292 0.819357 0.270373 O\n0.215877 0.683402 0.824509 O\n0.682961 0.953760 0.829322 O\n0.389015 0.757535 0.030313 O\n0.031054 0.492988 0.613231 O\n0.337405 0.751704 0.163645 O\n0.495794 0.965843 0.442277 O\n0.981132 0.511285 0.855830 O\n0.012718 0.865393 0.115970 O\n0.890777 0.582641 0.243683 O\n0.837405 0.248296 0.336355 O\n0.182961 0.046240 0.670678 O\n0.042657 0.060490 0.539680 O\n0.593052 0.557530 0.453886 O\n0.509268 0.837300 0.273815 O\n0.519443 0.351363 0.443307 O\n0.504206 0.034157 0.557723 O\n0.490732 0.162700 0.726185 O\n0.512718 0.134607 0.384030 O\n0.457343 0.060490 0.039680 O\n0.790119 0.672669 0.154146 O\n0.393793 0.167473 0.494557 O\n0.088997 0.596376 0.498072 O\n0.995708 0.180643 0.729627 O\n0.709881 0.672669 0.654146 O\n0.551259 0.411889 0.785091 O\n0.792534 0.969693 0.214311 O\n0.784123 0.316598 0.175491 O\n0.662595 0.248296 0.836355 O\n0.531054 0.507012 0.886769 O\n0.051259 0.588111 0.714909 O\n0.009268 0.162700 0.226185 O\n0.209881 0.327331 0.845854 O\n0.980557 0.351363 0.943307 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"V",
"Cd",
"Se",
"O"
],
"chemical_system": "Cd-O-Se-V",
"density": 4.7244102605042855,
"density_atomic": 0.06418371705597604,
"volume": 2118.9174799800294,
"volume_molar": 9.382661267106043,
"formula_full": "V8 Cd24 Se20 O84",
"formula_reduced": "V2Cd6Se5O21",
"formula_anonymous": "A2B5C6D21",
"energy": -799.22448305,
"energy_per_atom": -5.876650610661764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.91648305,
"band_gap": 2.3444,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1632663,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.771000Z",
"spacegroup": 14
},
{
"id": "mp-764827",
"created_at": "2022-09-04T14:39:59.730667Z",
"structure_string": "Fe16 Cu8 As16 H16 O80\n1.0\n7.857086 0.000000 0.000000\n0.000000 13.645250 0.000000\n0.000000 0.000000 14.513443\nFe Cu As H O\n16 8 16 16 80\ndirect\n0.042076 0.505255 0.238276 Fe\n0.042076 0.994745 0.738276 Fe\n0.217745 0.256729 0.495775 Fe\n0.217745 0.243271 0.995775 Fe\n0.282255 0.756729 0.495775 Fe\n0.282255 0.743271 0.995775 Fe\n0.457924 0.005255 0.238276 Fe\n0.457924 0.494745 0.738276 Fe\n0.542076 0.505255 0.261724 Fe\n0.542076 0.994745 0.761724 Fe\n0.717745 0.256729 0.004225 Fe\n0.717745 0.243271 0.504225 Fe\n0.782255 0.756729 0.004225 Fe\n0.782255 0.743271 0.504225 Fe\n0.957924 0.005255 0.261724 Fe\n0.957924 0.494745 0.761724 Fe\n0.138874 0.877873 0.131701 Cu\n0.138874 0.622127 0.631701 Cu\n0.361126 0.122127 0.631701 Cu\n0.361126 0.377873 0.131701 Cu\n0.638874 0.877873 0.368299 Cu\n0.638874 0.622127 0.868299 Cu\n0.861126 0.377873 0.368299 Cu\n0.861126 0.122127 0.868299 Cu\n0.018540 0.747230 0.305246 As\n0.018540 0.752770 0.805246 As\n0.237367 0.008982 0.441636 As\n0.237367 0.491018 0.941636 As\n0.262633 0.508982 0.441636 As\n0.262633 0.991018 0.941636 As\n0.481460 0.247230 0.305246 As\n0.481460 0.252770 0.805246 As\n0.518540 0.752770 0.694754 As\n0.518540 0.747230 0.194754 As\n0.737367 0.008982 0.058364 As\n0.737367 0.491018 0.558364 As\n0.762633 0.508982 0.058364 As\n0.762633 0.991018 0.558364 As\n0.981460 0.247230 0.194754 As\n0.981460 0.252770 0.694754 As\n0.022061 0.712486 0.110751 H\n0.022061 0.787514 0.610751 H\n0.230174 0.064088 0.088221 H\n0.230174 0.435912 0.588221 H\n0.269826 0.564088 0.088221 H\n0.269826 0.935912 0.588221 H\n0.477939 0.212486 0.110751 H\n0.477939 0.287514 0.610751 H\n0.522061 0.712486 0.389249 H\n0.522061 0.787514 0.889249 H\n0.730174 0.064088 0.411779 H\n0.730174 0.435912 0.911779 H\n0.769826 0.564088 0.411779 H\n0.769826 0.935912 0.911779 H\n0.977939 0.212486 0.389249 H\n0.977939 0.287514 0.889249 H\n0.999442 0.853475 0.239986 O\n0.999442 0.646525 0.739986 O\n0.025107 0.652936 0.227388 O\n0.025107 0.847064 0.727388 O\n0.026632 0.758341 0.057292 O\n0.026632 0.741659 0.557292 O\n0.048488 0.506509 0.889310 O\n0.048488 0.993491 0.389310 O\n0.084048 0.507492 0.376317 O\n0.084048 0.992508 0.876317 O\n0.160927 0.242950 0.127912 O\n0.160927 0.257050 0.627912 O\n0.198207 0.754277 0.371901 O\n0.198207 0.745723 0.871901 O\n0.224213 0.994267 0.193295 O\n0.224213 0.505733 0.693295 O\n0.235519 0.090247 0.021593 O\n0.235519 0.409753 0.521593 O\n0.234617 0.391025 0.014443 O\n0.234617 0.108975 0.514443 O\n0.265383 0.891025 0.014443 O\n0.265383 0.608975 0.514443 O\n0.264481 0.590247 0.021593 O\n0.264481 0.909753 0.521593 O\n0.275787 0.494267 0.193295 O\n0.275787 0.005733 0.693295 O\n0.301793 0.254277 0.371901 O\n0.301793 0.245723 0.871901 O\n0.339073 0.742950 0.127912 O\n0.339073 0.757050 0.627912 O\n0.415952 0.007492 0.376317 O\n0.415952 0.492508 0.876317 O\n0.451512 0.006509 0.889310 O\n0.451512 0.493491 0.389310 O\n0.473368 0.258341 0.057292 O\n0.473368 0.241659 0.557292 O\n0.474893 0.152936 0.227388 O\n0.474893 0.347064 0.727388 O\n0.500558 0.146525 0.739986 O\n0.500558 0.353475 0.239986 O\n0.499442 0.646525 0.760014 O\n0.499442 0.853475 0.260014 O\n0.525107 0.652936 0.272612 O\n0.525107 0.847064 0.772612 O\n0.526632 0.758341 0.442708 O\n0.526632 0.741659 0.942708 O\n0.548488 0.506509 0.610690 O\n0.548488 0.993491 0.110690 O\n0.584048 0.507492 0.123683 O\n0.584048 0.992508 0.623683 O\n0.660927 0.242950 0.372088 O\n0.660927 0.257050 0.872088 O\n0.698206 0.754277 0.128099 O\n0.698206 0.745723 0.628099 O\n0.724213 0.994267 0.306705 O\n0.724213 0.505733 0.806705 O\n0.735519 0.090247 0.478407 O\n0.735519 0.409753 0.978407 O\n0.734617 0.391025 0.485557 O\n0.734617 0.108975 0.985557 O\n0.765383 0.891025 0.485557 O\n0.765383 0.608975 0.985557 O\n0.764481 0.590247 0.478407 O\n0.764481 0.909753 0.978407 O\n0.775787 0.494267 0.306705 O\n0.775787 0.005733 0.806705 O\n0.801794 0.254277 0.128099 O\n0.801794 0.245723 0.628099 O\n0.839073 0.742950 0.372088 O\n0.839073 0.757050 0.872088 O\n0.915952 0.007492 0.123683 O\n0.915952 0.492508 0.623683 O\n0.951512 0.493491 0.110690 O\n0.951512 0.006509 0.610690 O\n0.973368 0.258341 0.442708 O\n0.973368 0.241659 0.942708 O\n0.974893 0.152936 0.272612 O\n0.974893 0.347064 0.772612 O\n0.000558 0.353475 0.260014 O\n0.000558 0.146525 0.760014 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Fe",
"Cu",
"As",
"H",
"O"
],
"chemical_system": "As-Cu-Fe-H-O",
"density": 4.158474305533285,
"density_atomic": 0.08740282159438327,
"volume": 1556.013839360304,
"volume_molar": 6.8900987978939545,
"formula_full": "Fe16 Cu8 As16 H16 O80",
"formula_reduced": "Fe2CuAs2(HO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -862.0029678600001,
"energy_per_atom": -6.338257116617648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -770.94696786,
"band_gap": 0.7616999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.8033886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.835000Z",
"spacegroup": 61
}
]
}