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<basic_info><convergence_info><converged_encut>950</converged_encut><converged_kpoint_length>20</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45'</kp_values><kp_based_energies>'-29.08061418,-30.87962427,-30.89314131,-30.8939696,-30.89408223,-30.89409016,-30.89407499,-30.89408291,-30.89408701'</kp_based_energies><encut_values>'500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200'</encut_values><encut_based_energies>'-30.87914729,-30.87962427,-30.88521014,-30.89003361,-30.89392537,-30.89637664,-30.89828741,-30.89933576,-30.89983032,-30.90013142,-30.9003359,-30.90050241,-30.90063836,-30.90072347,-30.90078392'</encut_based_energies></convergence_info>
<wannier_band_comparison></wannier_band_comparison>
<vacancy_formation_energy></vacancy_formation_energy>
<raman_dat><frequencies>"1119.89289,1035.62913,1035.62882,1002.8344,949.56355,932.51193,932.51164,475.84561,475.84547,0.02678,0.02678,0.09195"</frequencies><activity>"0.0,3.4248066,3.4224806,19.5597957,6e-07,4.2747307,4.2760354,0.0099819,0.0099942,0.0,0.0,2e-07"</activity><alpha>"9.3e-06,-3.66e-05,-9.1e-06,-0.0973667,1.76e-05,9.2e-06,9.2e-06,-0.0,-8.9e-06,0.0,0.0,-1.8e-05"</alpha><beta2>"0.0,0.4892581,0.4889258,2.7333119,1e-07,0.6106758,0.6108622,0.001426,0.0014277,0.0,0.0,0.0"</beta2><indices>"0.0,0.4892581,0.4889258,2.7333119,1e-07,0.6106758,0.6108622,0.001426,0.0014277,0.0,0.0,0.0"</indices><max_raman_mode>1119.89</max_raman_mode></raman_dat>
<main_relax_info><source_folder>/rk2/knc6/JARVIS-DFT/Bulk-less5mp1/mp-1064801_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-1064801'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Bulk-less5mp1/mp-1064801_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>"40.79310716035998,40.79333281054337,42.799957127653045,46.329803554517724,46.33000736846604,60.60655806808447,60.606727274120665,74.26291191627742,74.2633714121392,80.91108686229403,80.9112361610649,88.37862050503975,89.71616005399574,89.7166023322088,92.19340406512175,103.76705358547866,124.80687030311458,124.80758850240841,134.46546652307765,134.4664993883803,134.46711911633432,140.08941643755915,140.0905653467253,140.09125470544643,155.10918671950884,155.10953698942498,165.1832952912719,165.18617801240032,165.187907908345"</two_thetas><d_hkls>"2.212009591023359,2.2119978764820387,2.1128248468201987,1.959739607940163,1.9597314616453323,1.5278539180866721,1.527850057870976,1.2771065873157772,1.2770998238863744,1.1881184878315527,1.1881166725416683,1.1060047955116794,1.0929560899114186,1.0929518506071123,1.0699625517725908,0.9798698039700815,0.8698857202004671,0.8698828704148936,0.8360623044269739,0.8360591417765563,0.8360572442035332,0.8201632451310845,0.8201602594991799,0.8201584681356876,0.7894711551240496,0.7894706225548054,0.7774095219724906,0.777406979330808,0.7774054537577735"</d_hkls><intensities>"11.97354681042221,5.986750615041402,10.59427118387818,8.977258029957115,4.488497835903101,2.689233508823029,1.3446291504592613,2.499171123519841,4.998244204281591,5.015487358580923,2.5077182428338842,0.7905110189023946,1.55418267739978,3.108336163504255,0.7090210986528399,0.6545573214116849,3.771537892575813,1.8858058417919645,0.8622836272246762,0.8622892108841069,0.8623368566292858,0.9217108132955364,0.9217440465377446,0.9217366734911345,7.944505934195598,3.972289581759155,2.6374858534101073,2.637957724836047,2.6383956667716806"</intensities></XRD><id>JVASP-79204</id><download_files>"FD-ELAST,JVASP-79204.zip,https://ndownloader.figshare.com/files/22995716;DFPT,JVASP-79204.zip,https://ndownloader.figshare.com/files/22958165;OPT-LOPTICS,JVASP-79204.zip,https://ndownloader.figshare.com/files/25255682;OPT-Bandst,JVASP-79204.zip,https://ndownloader.figshare.com/files/24002768;TBMBJ,JVASP-79204.zip,https://ndownloader.figshare.com/files/23699357;DFT-SCF,JVASP-79204.zip,https://ndownloader.figshare.com/files/23501423;"</download_files><tmp_id>"JVASP-79204"</tmp_id><formula>BN</formula><tmp_formula>"BN"</tmp_formula><elements>B,N</elements><tmp_elements>"B,N"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-1.31808</formation_energy><relaxed_energy>-7.72857</relaxed_energy><spacegroup_number>186</spacegroup_number><point_group_symbol>6mm</point_group_symbol><spg_space_group_symbol>P6_3mc</spg_space_group_symbol><crys_system>hexagonal</crys_system><a_conv>2.55</a_conv><b_conv>2.55</b_conv><c_conv>4.23</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>120.0</gamma_conv><a_prim>2.55</a_prim><b_prim>2.55</b_prim><c_prim>4.23</c_prim><alpha_prim>90.0</alpha_prim><beta_prim>90.0</beta_prim><gamma_prim>120.0</gamma_prim><prim_natoms>4</prim_natoms><conv_natoms>4</conv_natoms><density>3.452</density><magnetization>"B,-0.000,0.000,0.000,0.0,0.000;B,-0.000,0.000,0.000,0.0,0.000;N,-0.000,0.000,0.000,0.0,0.000;N,-0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"B,0.661,1.351,0.000,0.0,2.012;B,0.658,1.353,0.000,0.0,2.011;N,1.222,2.766,0.000,0.0,3.988;N,1.222,2.765,0.000,0.0,3.987"</total_charge><volume>23.875</volume><packing_fr>0.312</packing_fr><xyz>"192\n5.10844 -8.84808 0.0 5.10844 8.84808 0.0 0.0 0.0 12.67695\nB -3.8313 0.7373 1.8477\nB -3.8313 0.7373 6.0734\nB -3.8313 0.7373 10.299\nB -2.5542 2.9494 1.8477\nB -2.5542 2.9494 6.0734\nB -2.5542 2.9494 10.299\nB -1.2771 5.1614 1.8477\nB -1.2771 5.1614 6.0734\nB -1.2771 5.1614 10.299\nB -0.0 7.3734 1.8477\nB -0.0 7.3734 6.0734\nB -0.0 7.3734 10.299\nB -2.5542 -1.4747 1.8477\nB -2.5542 -1.4747 6.0734\nB -2.5542 -1.4747 10.299\nB -1.2771 0.7373 1.8477\nB -1.2771 0.7373 6.0734\nB -1.2771 0.7373 10.299\nB -0.0 2.9494 1.8477\nB -0.0 2.9494 6.0734\nB -0.0 2.9494 10.299\nB 1.2771 5.1614 1.8477\nB 1.2771 5.1614 6.0734\nB 1.2771 5.1614 10.299\nB -1.2771 -3.6867 1.8477\nB -1.2771 -3.6867 6.0734\nB -1.2771 -3.6867 10.299\nB -0.0 -1.4747 1.8477\nB -0.0 -1.4747 6.0734\nB -0.0 -1.4747 10.299\nB 1.2771 0.7373 1.8477\nB 1.2771 0.7373 6.0734\nB 1.2771 0.7373 10.299\nB 2.5542 2.9494 1.8477\nB 2.5542 2.9494 6.0734\nB 2.5542 2.9494 10.299\nB -0.0 -5.8987 1.8477\nB -0.0 -5.8987 6.0734\nB -0.0 -5.8987 10.299\nB 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6.6036\nN -1.2771 -0.7373 10.8292\nN -0.0 1.4747 2.3779\nN -0.0 1.4747 6.6036\nN -0.0 1.4747 10.8292\nN 1.2771 3.6867 2.3779\nN 1.2771 3.6867 6.6036\nN 1.2771 3.6867 10.8292\nN -1.2771 -5.1614 2.3779\nN -1.2771 -5.1614 6.6036\nN -1.2771 -5.1614 10.8292\nN -0.0 -2.9494 2.3779\nN -0.0 -2.9494 6.6036\nN -0.0 -2.9494 10.8292\nN 1.2771 -0.7373 2.3779\nN 1.2771 -0.7373 6.6036\nN 1.2771 -0.7373 10.8292\nN 2.5542 1.4747 2.3779\nN 2.5542 1.4747 6.6036\nN 2.5542 1.4747 10.8292\nN -0.0 -7.3734 2.3779\nN -0.0 -7.3734 6.6036\nN -0.0 -7.3734 10.8292\nN 1.2771 -5.1614 2.3779\nN 1.2771 -5.1614 6.6036\nN 1.2771 -5.1614 10.8292\nN 2.5542 -2.9494 2.3779\nN 2.5542 -2.9494 6.6036\nN 2.5542 -2.9494 10.8292\nN 3.8313 -0.7373 2.3779\nN 3.8313 -0.7373 6.6036\nN 3.8313 -0.7373 10.8292\n"</xyz><poscar_conv>"B96N96\n1.0\n5.10844 -8.84808 0.0\n5.10844 8.84808 0.0\n0.0 0.0 12.67695\nB N\n96 96\nCartesian\n1.27711 0.73734 2.1118499226038696\n6.38555 3.6866999999999996 4.224674922603869\n5.10844 1.4746799999999998 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120\n\n_symmetry_Int_Tables_number  186\n_chemical_formula_structural  BN\n_chemical_formula_sum  B2N2\n_cell_volume  23.874801576778676\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 B  B1  1  0.33333  0.66667  0.49977  1\n B  B2  1  0.66667  0.33333  0.99977  1\n N  N1  1  0.33333  0.66667  0.12523  1\n N  N2  1  0.66667  0.33333  0.62523  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