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<basic_info><convergence_info><converged_encut>500</converged_encut><converged_kpoint_length>45</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45,50,55,60,65,70'</kp_values><kp_based_energies>'-6.2813798,-5.74953112,-5.79792148,-5.80342978,-5.79659464,-5.80539147,-5.79936693,-5.80134774,-5.8006707,-5.80102586,-5.80058817,-5.80074431,-5.80074174,-5.80070408'</kp_based_energies><encut_values>'500,600,650,700,750,800'</encut_values><encut_based_energies>'-5.74951648,-5.74973724,-5.74990803,-5.74999627,-5.74994429,-5.74994355'</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/MetRuth-bulk/mp-146_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-146'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/MetRuth-bulk/mp-146_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>"42.79196964635543,42.79225837603955,42.792322124727484,42.79236662545667,62.11843329889618,62.118808705905685,78.37691481547382,78.37704745696078,78.37728445516412,78.37746131023137,78.3775096887917,78.37755390253328,78.37764821217972,93.70960859513714,93.71039482566275,93.71056841833762,93.71068959745574,109.32215295812686,109.32260070139709,109.32273837831505,109.32301030446133,109.32330397568134,109.32344165319185,126.65940773333735,126.6598396194636,126.6609684164728,149.68078664696162,149.6812155891716,149.68195231141283,149.68263864546213,149.6829982371227,149.68372666052667,149.6837703880218,149.68406984396856,149.68416372217118,149.68424951882128,149.68432415763334,149.68458154947555"</two_thetas><d_hkls>"2.1132007135366173,2.1131871242822404,2.113184123933259,2.113182029500021,1.4942519487016999,1.494243820754233,1.2200549629685298,1.2200532306914993,1.2200501355484257,1.2200478258747742,1.220047194067448,1.2200466166519819,1.220045385004559,1.0566003567683087,1.0565935621411202,1.0565920619666296,1.0565910147500106,0.9450504179450193,0.945047799690123,0.9450469946067546,0.945045404491909,0.9450436872325961,0.945042882159738,0.8627085597622259,0.8627069265602212,0.8627026580370588,0.7987143843112363,0.7987135742782764,0.7987121830501898,0.7987108870093527,0.7987102079865441,0.7987088325203687,0.7987087499518621,0.7987081845073165,0.7987080072440744,0.7987078452411658,0.7987077043071223,0.7987072182992448"</d_hkls><intensities>"7.207143893791322,14.413983226914713,14.413915983948513,7.2069345221052785,4.2524119714622755,2.1261631976780295,2.0272738711278517,2.0272638862218404,1.0136230229169765,1.0136163664964757,2.0272290913034725,2.027225763130442,2.0272186640395566,0.6571567402980891,1.3142937246495587,1.3142893628849208,0.657143159061411,1.1228662184963154,1.1228654188030858,1.1228651729502548,1.1228646874283048,1.1228641631743583,1.1228639174296646,0.6254327082711677,0.6254363001473011,1.2508913770942705,2.0860157527914764,2.0860449183023313,2.086095013022608,2.0861416837884827,2.086166136925541,2.0862156733980592,2.086218647167499,2.0862390124646373,2.086245396987367,2.0862512319312057,2.0862563080696583,2.0862738133256973"</intensities></XRD><id>JVASP-14837</id><download_files>"FD-ELAST,JVASP-14837.zip,https://ndownloader.figshare.com/files/22990907;OPT-LOPTICS,JVASP-14837.zip,https://ndownloader.figshare.com/files/24249383;OPT-Bandst,JVASP-14837.zip,https://ndownloader.figshare.com/files/23787050;DFT-SCF,JVASP-14837.zip,https://ndownloader.figshare.com/files/23221175;WANN,JVASP-14837.zip,https://ndownloader.figshare.com/files/23103866;"</download_files><tmp_id>"JVASP-14837"</tmp_id><formula>V</formula><tmp_formula>"V"</tmp_formula><elements>V</elements><tmp_elements>"V"</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>-5.80107</relaxed_energy><spacegroup_number>229</spacegroup_number><point_group_symbol>m-3m</point_group_symbol><spg_space_group_symbol>Im-3m</spg_space_group_symbol><crys_system>cubic</crys_system><a_conv>2.99</a_conv><b_conv>2.99</b_conv><c_conv>2.99</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>2.59</a_prim><b_prim>2.59</b_prim><c_prim>2.59</c_prim><alpha_prim>109.47</alpha_prim><beta_prim>109.47</beta_prim><gamma_prim>109.47</gamma_prim><prim_natoms>1</prim_natoms><conv_natoms>2</conv_natoms><density>6.339</density><magnetization>"V,0.000,0.000,-0.000,0.0,-0.000"</magnetization><total_charge>"V,0.351,6.232,3.144,0.0,9.726"</total_charge><volume>13.345</volume><packing_fr>0.772</packing_fr><xyz>"128\n11.954 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5.2299 -0.7471 5.2299\nV 5.2299 -0.7471 8.2184\nV 5.2299 -0.7471 11.2069\nV 5.2299 2.2414 2.2414\nV 5.2299 2.2414 5.2299\nV 5.2299 2.2414 8.2184\nV 5.2299 2.2414 11.2069\nV 5.2299 5.2299 2.2414\nV 5.2299 5.2299 5.2299\nV 5.2299 5.2299 8.2184\nV 5.2299 5.2299 11.2069\n"</xyz><poscar_conv>"V28\n1.0\n11.954 0.0 0.0\n0.0 11.954 0.0\n0.0 0.0 11.954\nV\n128\nCartesian\n0.0 0.0 0.0\n4.48275 10.45975 4.48275\n4.48275 10.45975 1.49425\n4.48275 7.47125 10.45975\n4.48275 7.47125 7.47125\n4.48275 7.47125 4.48275\n4.48275 7.47125 1.49425\n4.48275 4.48275 10.45975\n4.48275 4.48275 7.47125\n4.48275 4.48275 4.48275\n4.48275 4.48275 1.49425\n4.48275 1.49425 10.45975\n4.48275 1.49425 7.47125\n4.48275 1.49425 4.48275\n4.48275 10.45975 7.47125\n4.48275 1.49425 1.49425\n1.49425 10.45975 7.47125\n1.49425 10.45975 4.48275\n1.49425 10.45975 1.49425\n1.49425 7.47125 10.45975\n1.49425 7.47125 7.47125\n1.49425 7.47125 4.48275\n1.49425 7.47125 1.49425\n1.49425 4.48275 10.45975\n1.49425 4.48275 7.47125\n1.49425 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8.9655\n8.9655 8.9655 5.977\n2.9885 8.9655 0.0\n2.9885 5.977 8.9655\n2.9885 5.977 5.977\n2.9885 5.977 2.9885\n2.9885 5.977 0.0\n2.9885 2.9885 8.9655\n2.9885 2.9885 5.977\n2.9885 2.9885 2.9885\n2.9885 2.9885 0.0\n2.9885 0.0 8.9655\n2.9885 0.0 5.977\n2.9885 0.0 2.9885\n2.9885 0.0 0.0\n2.9885 8.9655 2.9885\n0.0 8.9655 8.9655\n0.0 8.9655 2.9885\n0.0 8.9655 0.0\n0.0 5.977 8.9655\n0.0 5.977 5.977\n0.0 5.977 2.9885\n0.0 5.977 0.0\n0.0 2.9885 8.9655\n0.0 2.9885 5.977\n0.0 2.9885 2.9885\n0.0 2.9885 0.0\n0.0 0.0 8.9655\n0.0 0.0 5.977\n0.0 0.0 2.9885\n0.0 8.9655 5.977\n2.9885 8.9655 5.977\n2.9885 8.9655 8.9655\n5.977 0.0 0.0\n8.9655 8.9655 2.9885\n8.9655 8.9655 0.0\n8.9655 5.977 8.9655\n8.9655 5.977 5.977\n8.9655 5.977 2.9885\n8.9655 5.977 0.0\n8.9655 2.9885 8.9655\n8.9655 2.9885 5.977\n8.9655 2.9885 2.9885\n8.9655 2.9885 0.0\n8.9655 0.0 8.9655\n8.9655 0.0 5.977\n8.9655 0.0 2.9885\n8.9655 0.0 0.0\n5.977 8.9655 8.9655\n5.977 8.9655 5.977\n5.977 8.9655 2.9885\n5.977 8.9655 0.0\n5.977 5.977 8.9655\n5.977 5.977 5.977\n5.977 5.977 2.9885\n5.977 5.977 0.0\n5.977 2.9885 8.9655\n5.977 2.9885 5.977\n5.977 2.9885 2.9885\n5.977 2.9885 0.0\n5.977 0.0 8.9655\n5.977 0.0 5.977\n5.977 0.0 2.9885\n10.45975 10.45975 7.47125\n10.45975 10.45975 10.45975\n"</poscar_conv><contcar>"V\n1.0\n2.4401006242978522 6.002045e-10 -0.8627064002781982\n-1.2200508108250572 2.1131891938469907 -0.862706400278198\n5.685678e-10 9.847888e-10 2.5881182040509008\nV\n1\nCartesian\n0.0 0.0 0.0\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_V\n_symmetry_space_group_name_H-M  'Im-3m'\n_cell_length_a       2.58812\n_cell_length_b       2.58812\n_cell_length_c       2.58812\n_cell_angle_alpha    109.471\n_cell_angle_beta     109.471\n_cell_angle_gamma    109.471\n\n_symmetry_Int_Tables_number  229\n_chemical_formula_structural  V\n_chemical_formula_sum  V\n_cell_volume  13.34535788650862\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 V  V1  1  -0.00000  0.00000  0.00000  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<main_optics_mbj><main_optics_mbj_info></main_optics_mbj_info></main_optics_mbj>
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<main_boltz><boltztrap_info><pseeb>'2.86,2.86,2.86'</pseeb><pcond>'14074967.17,14074990.63,14075017.2'</pcond><ppf>'115.28,115.28,115.28'</ppf><pkappa>'1.9274356463103228e+16,1.927438885193268e+16,1.927442468496409e+16'</pkappa><nseeb>'2.96,2.96,2.96'</nseeb><ncond>'14070071.35,14070095.43,14070121.22'</ncond><npf>'123.47,123.47,123.47'</npf><nkappa>'1.927568059026827e+16,1.9275712955528356e+16,1.9275749454203396e+16'</nkappa></boltztrap_info></main_boltz>
<main_lepsilon_info></main_lepsilon_info>
<main_spillage_info></main_spillage_info>
<efg_raw_tensor>'V,a,-0.002,0.004,0.001,0.004,0.004,0.001,0.001,0.001,-0.003;'</efg_raw_tensor><max_efg>'0.004'</max_efg><max_efg_eta>''</max_efg_eta>
<main_stm_pos>''</main_stm_pos><main_stm_neg>''</main_stm_neg></basic_info>
