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<basic_info><convergence_info><converged_encut>500</converged_encut><converged_kpoint_length>70</converged_kpoint_length><kp_values>'5,5,10,10,15,15,20,20,25,25,30,30,35,35,40,40,45,45,50,50,55,55,60,60,65,65,70,70,75,75,80,80,85,85,90,90,95,95'</kp_values><kp_based_energies>'0.54140793,0.54140793,-1.40834936,-1.40834936,-2.035941,-2.035941,-2.08988062,-2.08988062,-2.12125505,-2.12125505,-2.12635337,-2.12635337,-2.13073709,-2.13073709,-2.13168361,-2.13168361,-2.1325864,-2.1325864,-2.13278949,-2.13278949,-2.13298411,-2.13298411,-2.13301488,-2.13301488,-2.13300437,-2.13300437,-2.13298106,-2.13298105,-2.13293023,-2.13293023,-2.13290835,-2.13290835,-2.13287746,-2.13287746,-2.13286799,-2.13286799,-2.13285831,-2.13285831'</kp_based_energies><encut_values>'500,500,600,600,650,650,700,700,750,750,800,800'</encut_values><encut_based_energies>'-1.40842148,-1.40842148,-1.40840701,-1.40840701,-1.40858392,-1.40858392,-1.40894441,-1.40894441,-1.4091939,-1.4091939,-1.40937621,-1.40937621'</encut_based_energies></convergence_info>
<wannier_band_comparison></wannier_band_comparison>
<vacancy_formation_energy></vacancy_formation_energy>
<raman_dat></raman_dat>
<main_relax_info><source_folder>/rk2/knc6/JARVIS-DFT/Elements-bulkk/mp-32_bulk_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-32'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Elements-bulkk/mp-32_bulk_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>"26.816153193808617,26.816263638085577,26.816638218580085,26.816763606027532,44.502110509705986,44.50241305936618,44.502432297190616,44.50293609266566,44.50323965806294,44.503378411116714,52.72166987610146,52.72172401999703,52.72249484305397,52.72257440613522,52.72267512657616,52.722753790790094,52.72277073726433,52.722967059322556,52.72360416529477,52.723808958299166,64.75752013983234,64.7585846343175,64.7595820793248,81.97068007940302,81.97086773335306,81.97175068377815,81.97197846909133,81.9721532266068,81.97239462968815,81.97244789117093,81.97262097030838,81.97269001624296,81.97307798416135,81.9737598931574,81.97420328779651"</two_thetas><d_hkls>"3.3245786096612253,3.324565168063738,3.324519580655907,3.3245043209688765,2.035885674694142,2.0358725366528816,2.03587170126787,2.035849824672527,2.0358366430268893,2.0358306180487364,1.736217136440329,1.736215481010845,1.7361919137667803,1.736189481235721,1.7361864018586566,1.7361839968263242,1.7361834787159995,1.7361774765202043,1.7361579984655773,1.7361517374931454,1.439589525767308,1.4395684363552403,1.4395486759786884,1.175423200404988,1.1754209849670274,1.1754105610302261,1.1754078718835268,1.1754058087743116,1.1754029588937047,1.1754023301185987,1.1754002868500575,1.175399471737875,1.1753948916655061,1.1753868416537,1.1753816074119872"</d_hkls><intensities>"6.749570346939636,6.74949959564401,6.749259644190256,6.7491793250714585,3.3854332928087434,3.3853656228076767,3.3853613200217203,3.385248642123609,3.3851807495349444,3.3851497178913585,1.016845843109774,1.0168426430768147,2.0335946211210993,1.016792384911983,1.0167864325021176,1.0167817836092132,1.0167807821110506,2.033538360028644,1.0167315299518302,1.0167194279936347,1.0783081434922457,1.0782538526100944,1.0782029848487635,0.5508301638866352,0.5508270363764055,0.5508123213160332,0.550808525234137,0.5508056129082987,0.5508015899923078,0.5508007024129452,0.550797818146148,0.550796667543523,0.5507902024244,0.550778839454752,0.5507714512353732"</intensities></XRD><id>JVASP-890</id><download_files>"FD-ELAST,JVASP-890.zip,https://ndownloader.figshare.com/files/22975409;OPT-LOPTICS,JVASP-890.zip,https://ndownloader.figshare.com/files/24035747;OPT-Bandst,JVASP-890.zip,https://ndownloader.figshare.com/files/23713070;TBMBJ,JVASP-890.zip,https://ndownloader.figshare.com/files/23571263;DFT-SCF,JVASP-890.zip,https://ndownloader.figshare.com/files/23127158;WANN,JVASP-890.zip,https://ndownloader.figshare.com/files/23102687;"</download_files><tmp_id>"JVASP-890"</tmp_id><formula>Ge</formula><tmp_formula>"Ge"</tmp_formula><elements>Ge</elements><tmp_elements>"Ge"</tmp_elements><number_uniq_species>1</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>0.0</formation_energy><relaxed_energy>-1.06666</relaxed_energy><spacegroup_number>227</spacegroup_number><point_group_symbol>m-3m</point_group_symbol><spg_space_group_symbol>Fd-3m</spg_space_group_symbol><crys_system>cubic</crys_system><a_conv>5.76</a_conv><b_conv>5.76</b_conv><c_conv>5.76</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>4.07</a_prim><b_prim>4.07</b_prim><c_prim>4.07</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>5.054</density><magnetization>"Ge,0.000,0.000,0.000,0.0,0.000;Ge,0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"Ge,1.135,1.197,10.018,0.0,12.350;Ge,1.135,1.197,10.018,0.0,12.350"</total_charge><volume>47.732</volume><packing_fr>0.343</packing_fr><xyz>"64\n11.5165 0.0 0.0 0.0 11.5165 0.0 0.0 0.0 11.5165\nGe -2.1593 -2.1593 3.5989\nGe -2.1593 -2.1593 9.3572\nGe -2.1593 3.5989 3.5989\nGe -2.1593 3.5989 9.3572\nGe 3.5989 -2.1593 3.5989\nGe 3.5989 -2.1593 9.3572\nGe 3.5989 3.5989 3.5989\nGe 3.5989 3.5989 9.3572\nGe -0.7198 -0.7198 5.0385\nGe -0.7198 -0.7198 10.7967\nGe -0.7198 5.0385 5.0385\nGe -0.7198 5.0385 10.7967\nGe 5.0385 -0.7198 5.0385\nGe 5.0385 -0.7198 10.7967\nGe 5.0385 5.0385 5.0385\nGe 5.0385 5.0385 10.7967\nGe -2.1593 -5.0385 0.7198\nGe -2.1593 -5.0385 6.478\nGe -2.1593 0.7198 0.7198\nGe -2.1593 0.7198 6.478\nGe 3.5989 -5.0385 0.7198\nGe 3.5989 -5.0385 6.478\nGe 3.5989 0.7198 0.7198\nGe 3.5989 0.7198 6.478\nGe -0.7198 -3.5989 2.1593\nGe -0.7198 -3.5989 7.9176\nGe -0.7198 2.1593 2.1593\nGe -0.7198 2.1593 7.9176\nGe 5.0385 -3.5989 2.1593\nGe 5.0385 -3.5989 7.9176\nGe 5.0385 2.1593 2.1593\nGe 5.0385 2.1593 7.9176\nGe -5.0385 -2.1593 0.7198\nGe -5.0385 -2.1593 6.478\nGe -5.0385 3.5989 0.7198\nGe -5.0385 3.5989 6.478\nGe 0.7198 -2.1593 0.7198\nGe 0.7198 -2.1593 6.478\nGe 0.7198 3.5989 0.7198\nGe 0.7198 3.5989 6.478\nGe -3.5989 -0.7198 2.1593\nGe -3.5989 -0.7198 7.9176\nGe -3.5989 5.0385 2.1593\nGe -3.5989 5.0385 7.9176\nGe 2.1593 -0.7198 2.1593\nGe 2.1593 -0.7198 7.9176\nGe 2.1593 5.0385 2.1593\nGe 2.1593 5.0385 7.9176\nGe -5.0385 -5.0385 3.5989\nGe -5.0385 -5.0385 9.3572\nGe -5.0385 0.7198 3.5989\nGe -5.0385 0.7198 9.3572\nGe 0.7198 -5.0385 3.5989\nGe 0.7198 -5.0385 9.3572\nGe 0.7198 0.7198 3.5989\nGe 0.7198 0.7198 9.3572\nGe -3.5989 -3.5989 5.0385\nGe -3.5989 -3.5989 10.7967\nGe -3.5989 2.1593 5.0385\nGe -3.5989 2.1593 10.7967\nGe 2.1593 -3.5989 5.0385\nGe 2.1593 -3.5989 10.7967\nGe 2.1593 2.1593 5.0385\nGe 2.1593 2.1593 10.7967\n"</xyz><poscar_conv>"Ge64\n1.0\n11.5165 0.0 0.0\n0.0 11.5165 0.0\n0.0 0.0 11.5165\nGe\n64\nCartesian\n2.879125 2.879125 2.879125\n0.0 8.637375 0.0\n0.0 8.637375 5.75825\n5.75825 2.879125 0.0\n5.75825 2.879125 5.75825\n5.75825 8.637375 0.0\n5.75825 8.637375 5.75825\n1.4395625 4.3186875 1.4395625\n1.4395625 4.3186875 7.1978125\n1.4395625 10.0769375 1.4395625\n1.4395625 10.0769375 7.1978125\n7.1978125 4.3186875 1.4395625\n7.1978125 4.3186875 7.1978125\n7.1978125 10.0769375 1.4395625\n0.0 2.879125 5.75825\n7.1978125 10.0769375 7.1978125\n0.0 0.0 8.637375\n0.0 5.75825 2.879125\n0.0 5.75825 8.637375\n5.75825 0.0 2.879125\n5.75825 0.0 8.637375\n5.75825 5.75825 2.879125\n5.75825 5.75825 8.637375\n1.4395625 1.4395625 4.3186875\n1.4395625 1.4395625 10.0769375\n1.4395625 7.1978125 4.3186875\n1.4395625 7.1978125 10.0769375\n7.1978125 1.4395625 4.3186875\n7.1978125 1.4395625 10.0769375\n0.0 0.0 2.879125\n0.0 2.879125 0.0\n10.0769375 7.1978125 7.1978125\n10.0769375 7.1978125 1.4395625\n2.879125 2.879125 8.637375\n2.879125 8.637375 2.879125\n2.879125 8.637375 8.637375\n8.637375 2.879125 2.879125\n8.637375 2.879125 8.637375\n8.637375 8.637375 2.879125\n8.637375 8.637375 8.637375\n4.3186875 4.3186875 4.3186875\n4.3186875 4.3186875 10.0769375\n4.3186875 10.0769375 4.3186875\n4.3186875 10.0769375 10.0769375\n10.0769375 4.3186875 4.3186875\n10.0769375 4.3186875 10.0769375\n10.0769375 10.0769375 4.3186875\n10.0769375 10.0769375 10.0769375\n2.879125 0.0 0.0\n2.879125 0.0 5.75825\n2.879125 5.75825 0.0\n2.879125 5.75825 5.75825\n8.637375 0.0 0.0\n8.637375 0.0 5.75825\n8.637375 5.75825 0.0\n8.637375 5.75825 5.75825\n4.3186875 1.4395625 1.4395625\n4.3186875 1.4395625 7.1978125\n4.3186875 7.1978125 1.4395625\n4.3186875 7.1978125 7.1978125\n10.0769375 1.4395625 1.4395625\n10.0769375 1.4395625 7.1978125\n7.1978125 7.1978125 4.3186875\n7.1978125 7.1978125 10.0769375\n"</poscar_conv><contcar>"Ge2\n1.0\n3.5261943628070638 1.196611e-10 2.035849771621022\n1.1753977879818787 3.3245278496612793 2.035849771621022\n-4.62335e-10 -3.269202e-10 4.071698544842951\nGe\n2\nCartesian\n4.11389125 2.9089637500000003 7.125475\n0.58769875 0.41556625 1.017925\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_Ge\n_symmetry_space_group_name_H-M  'Fd-3m'\n_cell_length_a       4.0717\n_cell_length_b       4.0717\n_cell_length_c       4.0717\n_cell_angle_alpha    60\n_cell_angle_beta     60\n_cell_angle_gamma    60\n\n_symmetry_Int_Tables_number  227\n_chemical_formula_structural  Ge\n_chemical_formula_sum  Ge2\n_cell_volume  47.73224257398681\n_cell_formula_units_Z  2\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 Ge  Ge1  1  0.87500  0.87500  0.87500  1\n Ge  Ge2  1  0.12500  0.12500  0.12500  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<main_boltz><boltztrap_info><pseeb>'49.04,49.04,49.04'</pseeb><pcond>'186974.36,186974.61,186974.69'</pcond><ppf>'449.74,449.74,449.74'</ppf><pkappa>'616752140000000.0,616752969999999.6,616753220000000.0'</pkappa><nseeb>'-92.85,-92.85,-92.85'</nseeb><ncond>'283983.55,283984.06,283983.94'</ncond><npf>'2448.32,2448.33,2448.32'</npf><nkappa>'687286180000000.0,687287390000000.0,687287110000000.2'</nkappa></boltztrap_info></main_boltz>
<main_lepsilon_info></main_lepsilon_info>
<main_spillage_info></main_spillage_info>
<efg_raw_tensor>''</efg_raw_tensor><max_efg>''</max_efg><max_efg_eta>''</max_efg_eta>
<main_stm_pos>''</main_stm_pos><main_stm_neg>''</main_stm_neg></basic_info>
