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<basic_info><convergence_info><converged_encut>650</converged_encut><converged_kpoint_length>30</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45,50,55'</kp_values><kp_based_energies>'-1.87120156,-3.14117522,-3.3995895,-3.41105109,-3.41516245,-3.4154593,-3.41558328,-3.41561232,-3.41561329,-3.41562918,-3.41562282'</kp_based_energies><encut_values>'500,550,600,650,700,750,800,850,900'</encut_values><encut_based_energies>'-3.14198236,-3.14117522,-3.14019591,-3.14023013,-3.1401602,-3.13980511,-3.13995852,-3.13992467,-3.13998207'</encut_based_energies></convergence_info>
<wannier_band_comparison></wannier_band_comparison>
<vacancy_formation_energy></vacancy_formation_energy>
<raman_dat><frequencies>"218.44998,218.44998,218.44998,197.02049,197.02049,197.02049,197.02049,197.02049,197.02049,181.07969,181.07969,181.07969,122.22451,122.22451,122.22451,80.70944,80.70944,80.70944,80.70944,80.70944,80.70944,0.12819,0.12819,0.12819"</frequencies><activity>"1.68e-05,1.31e-05,3.08e-05,6.1e-06,1.84e-05,4.7e-06,1.02e-05,1.37e-05,6.4e-06,1.09e-05,7.6e-06,4.7e-06,4.2e-06,8.6e-06,8.3e-06,2.5e-06,8.6e-06,9.38e-05,4.5e-06,5.1e-06,2.5e-06,4.2e-06,1.47e-05,9e-06"</activity><alpha>"-3.83e-05,7.67e-05,-0.0002683,0.0,0.0001961,7.84e-05,0.0001176,-0.0001176,0.0,-0.0001619,4.05e-05,-0.0002024,-3.3e-05,-0.000198,6.6e-05,0.0,0.0002555,-3.19e-05,0.0001278,-0.0002874,0.0001278,6.07e-05,0.0002426,-0.0002426"</alpha><beta2>"2.4e-06,1.8e-06,3.9e-06,9e-07,2.4e-06,6e-07,1.4e-06,1.9e-06,9e-07,1.4e-06,1.1e-06,4e-07,6e-07,1e-06,1.2e-06,4e-07,8e-07,1.34e-05,5e-07,2e-07,3e-07,6e-07,1.7e-06,9e-07"</beta2><indices>"2.4e-06,1.8e-06,3.9e-06,9e-07,2.4e-06,6e-07,1.4e-06,1.9e-06,9e-07,1.4e-06,1.1e-06,4e-07,6e-07,1e-06,1.2e-06,4e-07,8e-07,1.34e-05,5e-07,2e-07,3e-07,6e-07,1.7e-06,9e-07"</indices><max_raman_mode>218.45</max_raman_mode></raman_dat>
<main_relax_info><source_folder>/rk2/knc6/JARVIS-DFT/Solar-SemiRaritan/mp-10760_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-10760'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Solar-SemiRaritan/mp-10760_PBEBO'</tmp_source_folder><id_file>JARVIS-ID</id_file><tmp_id_file>'JARVIS-ID'</tmp_id_file><ehull></ehull><data_source>JARVIS-DFT-VASP</data_source><tmp_data_source>'JARVIS-DFT-VASP'</tmp_data_source><material_type>bulk</material_type><tmp_material_type>'bulk'</tmp_material_type><exfoliation_energy></exfoliation_energy><magmom>0.0</magmom><XRD><two_thetas>"28.216317426979227,28.216595932880292,28.21679940552157,28.21689955689413,32.694819056436884,32.69532859172246,32.69586012025366,46.91238497612057,46.91261589873826,46.91302530562327,46.91340217425778,46.91351558688684,55.64763723377543,58.35360951814315,58.3542282323919,58.354680257586956,58.35490274943034,68.5161768971479,68.51736003441523,68.51859424706277,78.00646626389369,78.00675977592344,78.00710460706915,78.00760390407453,78.00794873414107,78.0079851679656,78.00819096711264,78.00871726887566,78.0088657399121,78.00959783843237,78.00970986147294,87.17308505675389,105.51771435312963,137.97705930198828,154.3292914219295,154.33415534788932,154.33770943748743,154.33945897490275"</two_thetas><d_hkls>"3.162708292219638,3.162677708852868,3.1626553654448273,3.162644367904157,2.7389959235029133,2.738954402663613,2.7389110910453436,1.9367524083956147,1.9367434135740877,1.9367274667170358,1.9367127875152925,1.936708370090363,1.6516611566080992,1.581354146109819,1.581338854426434,1.5813276827224136,1.5813221839520786,1.3694979617514567,1.3694772013318064,1.3694555455226718,1.2249186508622034,1.2249147768642774,1.224910225558689,1.224903635591885,1.224899084410485,1.2248986035474276,1.2248958873663722,1.2248889411961679,1.224886981683195,1.2248773196069602,1.224875841169216,1.118167573726656,0.9683762041978073,0.8258305783040496,0.7906770730549095,0.790669427213217,0.7906638413612068,0.7906610919760393"</d_hkls><intensities>"2.787618647447046,2.787547362783574,2.7874952846342076,2.787469651674684,7.254408140242037,7.254099440087926,7.253777433188616,5.157258902548536,2.5785913984580304,2.5785239370310955,2.5784618391695187,2.5784431521728832,0.8162088379602384,1.3235465170549117,1.3235031394385617,1.3234714494605213,1.323455851667927,0.8094864182377554,0.8094445495860846,0.8094008769322208,0.5585912364150379,0.5585856144188248,0.558579009581345,0.558569446392746,0.5585628419376139,1.1171242882742805,0.5585582025906319,0.5585481228908606,0.5585452794447199,0.5585312590451568,0.558529113753585,0.8536909425776925,0.657906631545166,0.8652621968301278,0.6815360879038045,0.6816605514388017,0.6817515281570664,0.6817963219231262"</intensities></XRD><id>JVASP-7678</id><download_files>"FD-ELAST,JVASP-7678.zip,https://ndownloader.figshare.com/files/23070635;FD-ELAST,JVASP-7678.zip,https://ndownloader.figshare.com/files/22979810;DFPT,JVASP-7678.zip,https://ndownloader.figshare.com/files/22944983;OPT-LOPTICS,JVASP-7678.zip,https://ndownloader.figshare.com/files/24037898;OPT-Bandst,JVASP-7678.zip,https://ndownloader.figshare.com/files/23717306;TBMBJ,JVASP-7678.zip,https://ndownloader.figshare.com/files/23573495;DFT-SCF,JVASP-7678.zip,https://ndownloader.figshare.com/files/23154281;DFT-SCF,JVASP-7678.zip,https://ndownloader.figshare.com/files/23131397;"</download_files><tmp_id>"JVASP-7678"</tmp_id><formula>MgSe</formula><tmp_formula>"MgSe"</tmp_formula><elements>Mg,Se</elements><tmp_elements>"Mg,Se"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-1.3488</formation_energy><relaxed_energy>-1.70804</relaxed_energy><spacegroup_number>225</spacegroup_number><point_group_symbol>m-3m</point_group_symbol><spg_space_group_symbol>Fm-3m</spg_space_group_symbol><crys_system>cubic</crys_system><a_conv>5.48</a_conv><b_conv>5.48</b_conv><c_conv>5.48</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>3.87</a_prim><b_prim>3.87</b_prim><c_prim>3.87</c_prim><alpha_prim>60.0</alpha_prim><beta_prim>60.0</beta_prim><gamma_prim>60.0</gamma_prim><prim_natoms>2</prim_natoms><conv_natoms>8</conv_natoms><density>4.173</density><magnetization>"Mg,-0.000,0.000,0.000,0.0,0.000;Se,-0.000,-0.000,-0.000,0.0,-0.000"</magnetization><total_charge>"Mg,0.136,6.079,0.034,0.0,6.249;Se,1.462,2.555,0.011,0.0,4.029"</total_charge><volume>41.096</volume><packing_fr>0.499</packing_fr><xyz>"64\n10.9559 0.0 0.0 0.0 10.9559 0.0 0.0 0.0 10.9559\nMg -4.1085 -4.1085 1.3695\nMg -4.1085 -4.1085 6.8474\nMg -4.1085 1.3695 1.3695\nMg -4.1085 1.3695 6.8474\nMg 1.3695 -4.1085 1.3695\nMg 1.3695 -4.1085 6.8474\nMg 1.3695 1.3695 1.3695\nMg 1.3695 1.3695 6.8474\nSe -1.3695 -4.1085 1.3695\nSe -1.3695 -4.1085 6.8474\nSe -1.3695 1.3695 1.3695\nSe -1.3695 1.3695 6.8474\nSe 4.1085 -4.1085 1.3695\nSe 4.1085 -4.1085 6.8474\nSe 4.1085 1.3695 1.3695\nSe 4.1085 1.3695 6.8474\nMg -4.1085 -1.3695 4.1085\nMg -4.1085 -1.3695 9.5864\nMg -4.1085 4.1085 4.1085\nMg -4.1085 4.1085 9.5864\nMg 1.3695 -1.3695 4.1085\nMg 1.3695 -1.3695 9.5864\nMg 1.3695 4.1085 4.1085\nMg 1.3695 4.1085 9.5864\nSe -1.3695 -1.3695 4.1085\nSe -1.3695 -1.3695 9.5864\nSe -1.3695 4.1085 4.1085\nSe -1.3695 4.1085 9.5864\nSe 4.1085 -1.3695 4.1085\nSe 4.1085 -1.3695 9.5864\nSe 4.1085 4.1085 4.1085\nSe 4.1085 4.1085 9.5864\nMg -1.3695 -4.1085 4.1085\nMg -1.3695 -4.1085 9.5864\nMg -1.3695 1.3695 4.1085\nMg -1.3695 1.3695 9.5864\nMg 4.1085 -4.1085 4.1085\nMg 4.1085 -4.1085 9.5864\nMg 4.1085 1.3695 4.1085\nMg 4.1085 1.3695 9.5864\nSe -4.1085 -4.1085 4.1085\nSe -4.1085 -4.1085 9.5864\nSe -4.1085 1.3695 4.1085\nSe -4.1085 1.3695 9.5864\nSe 1.3695 -4.1085 4.1085\nSe 1.3695 -4.1085 9.5864\nSe 1.3695 1.3695 4.1085\nSe 1.3695 1.3695 9.5864\nMg -1.3695 -1.3695 1.3695\nMg -1.3695 -1.3695 6.8474\nMg -1.3695 4.1085 1.3695\nMg -1.3695 4.1085 6.8474\nMg 4.1085 -1.3695 1.3695\nMg 4.1085 -1.3695 6.8474\nMg 4.1085 4.1085 1.3695\nMg 4.1085 4.1085 6.8474\nSe -4.1085 -1.3695 1.3695\nSe -4.1085 -1.3695 6.8474\nSe -4.1085 4.1085 1.3695\nSe -4.1085 4.1085 6.8474\nSe 1.3695 -1.3695 1.3695\nSe 1.3695 -1.3695 6.8474\nSe 1.3695 4.1085 1.3695\nSe 1.3695 4.1085 6.8474\n"</xyz><poscar_conv>"Mg32Se32\n1.0\n10.9559 0.0 0.0\n0.0 10.9559 0.0\n0.0 0.0 10.9559\nMg Se\n32 32\nCartesian\n0.0 0.0 0.0\n5.47795 8.216925 2.738975\n5.47795 8.216925 8.216925\n8.216925 2.738975 5.47795\n8.216925 2.738975 0.0\n2.738975 8.216925 5.47795\n2.738975 8.216925 0.0\n2.738975 2.738975 5.47795\n5.47795 2.738975 2.738975\n2.738975 2.738975 0.0\n2.738975 0.0 8.216925\n2.738975 5.47795 2.738975\n2.738975 5.47795 8.216925\n8.216925 0.0 2.738975\n8.216925 0.0 8.216925\n8.216925 5.47795 2.738975\n8.216925 5.47795 8.216925\n2.738975 0.0 2.738975\n0.0 8.216925 8.216925\n5.47795 2.738975 8.216925\n0.0 2.738975 8.216925\n0.0 2.738975 2.738975\n8.216925 8.216925 0.0\n8.216925 8.216925 5.47795\n0.0 0.0 5.47795\n0.0 5.47795 0.0\n0.0 5.47795 5.47795\n5.47795 0.0 0.0\n5.47795 0.0 5.47795\n5.47795 5.47795 0.0\n0.0 8.216925 2.738975\n5.47795 5.47795 5.47795\n5.47795 0.0 8.216925\n5.47795 5.47795 2.738975\n5.47795 5.47795 8.216925\n5.47795 2.738975 0.0\n0.0 8.216925 5.47795\n0.0 8.216925 0.0\n0.0 2.738975 5.47795\n0.0 2.738975 0.0\n5.47795 0.0 2.738975\n5.47795 2.738975 5.47795\n0.0 5.47795 8.216925\n8.216925 8.216925 8.216925\n0.0 0.0 8.216925\n2.738975 0.0 0.0\n2.738975 0.0 5.47795\n2.738975 5.47795 0.0\n2.738975 5.47795 5.47795\n8.216925 0.0 0.0\n8.216925 0.0 5.47795\n8.216925 5.47795 0.0\n8.216925 5.47795 5.47795\n2.738975 2.738975 2.738975\n2.738975 2.738975 8.216925\n2.738975 8.216925 2.738975\n2.738975 8.216925 8.216925\n8.216925 2.738975 2.738975\n8.216925 2.738975 8.216925\n8.216925 8.216925 2.738975\n5.47795 8.216925 0.0\n0.0 0.0 2.738975\n0.0 5.47795 2.738975\n5.47795 8.216925 5.47795\n"</poscar_conv><contcar>"MgSe\n1.0\n3.3545469303621895 2.1158318e-09 1.9367487897992308\n1.118181980777047 3.1626969674778733 1.9367487897992308\n0.0 0.0 3.8734975795984616\nMg Se\n1 1\nCartesian\n0.0 0.0 0.0\n2.236365 1.58135 3.8735\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_MgSe\n_symmetry_space_group_name_H-M  'Fm-3m'\n_cell_length_a       3.8735\n_cell_length_b       3.8735\n_cell_length_c       3.8735\n_cell_angle_alpha    60\n_cell_angle_beta     60\n_cell_angle_gamma    60\n\n_symmetry_Int_Tables_number  225\n_chemical_formula_structural  MgSe\n_chemical_formula_sum  MgSe\n_cell_volume  41.09554487886949\n_cell_formula_units_Z  1\nloop_\n  _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_fract_occupancy\n Mg  Mg1  1  0.00000  0.00000  0.00000  1\n Se  Se1  1  0.50000  0.50000  0.50000  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<main_boltz><boltztrap_info><pseeb>'362.16,362.16,362.16'</pseeb><pcond>'30409.74,30409.65,30409.69'</pcond><ppf>'3988.55,3988.54,3988.54'</ppf><pkappa>'270946185238983.16,270945398091374.84,270945716669641.8'</pkappa><nseeb>'-137.66,-137.66,-137.66'</nseeb><ncond>'96209.91,96209.63,96209.74'</ncond><npf>'1823.12,1823.11,1823.12'</npf><nkappa>'226216494523903.6,226215835055239.25,226216100420857.16'</nkappa></boltztrap_info></main_boltz>
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