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<basic_info><convergence_info><converged_encut>500</converged_encut><converged_kpoint_length>40</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45,50,55,60,65'</kp_values><kp_based_energies>'-3.59906211,0.86583475,0.72017133,0.78017225,0.75389959,0.76104853,0.7568303,0.75650684,0.75722352,0.75717428,0.75736225,0.75734426,0.75738871'</kp_based_energies><encut_values>'500,600,650,700,750,800'</encut_values><encut_based_energies>'0.86579815,0.86588775,0.86588547,0.865842,0.86583733,0.86584668'</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/Met-Rar/mp-76_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-76'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Met-Rar/mp-76_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>"25.9423178332374,25.94237801823675,25.94242425442579,25.942442997963408,30.04287357978635,30.04375869645162,30.043775074179063,43.00493928448557,43.004975350269234,43.00502851031127,43.00504053222179,43.0055416957063,43.00576156232808,50.91021680171181,50.910300141529426,50.91031856788136,50.91033183485179,50.91132204218934,50.91135373505251,50.9114004495347,50.91141101381225,50.91147862866085,50.91152088571476,50.91153367864676,53.34896916963613,53.34910043901873,53.34920128471938,53.34924216623853,68.78784458900583,169.01050312995957,169.0108902616564,169.01142603756227,169.0121143381004,169.01247901458248,169.01252296523046,169.0127380757839,169.01299528485953,169.02299245467597,169.02338002144413,169.02593051645192,169.0259735901464,169.0266605021917,169.02752442593976,169.02769438488852,169.02821372398586,169.03194606537673,169.03347468037032,169.03402200018832,169.03437987773603,169.03499727584668,169.03552361659013,169.0356529498494,169.03603193505495,169.03676050815577,169.03747616490176,169.03758840228656,169.0379935980029,169.03823520397415,169.03825468740044,169.03859966432074,169.0417601119619,169.04225280852182,169.04240715688474,169.04246849554877"</two_thetas><d_hkls>"3.4345455426024403,3.4345377112240696,3.4345316949144227,3.4345292559884744,2.974453074770398,2.9743674616991074,2.9743658776085367,2.1032280285486276,2.103226348289328,2.1032238716353997,2.1032233115518397,2.1031999633502667,2.1031897203816303,1.7936556854159365,1.7936529449878515,1.7936523390831483,1.7936519028321416,1.7936193430172875,1.793618300920147,1.7936167648976629,1.7936164175332459,1.7936141942903512,1.7936128048398667,1.7936123841970637,1.7172727713012201,1.7172688556120348,1.7172658474572113,1.7172646279942372,1.3647513025256413,0.7744787460014845,0.7744784943107078,0.7744781459948625,0.7744776985458026,0.774477461489166,0.7744774329197446,0.7744772930922162,0.7744771259031881,0.7744706307002204,0.7744703790173556,0.774468722970664,0.7744686950060958,0.7744682490599024,0.7744676882372052,0.7744675779123334,0.7744672408062707,0.774464818598113,0.7744638268018483,0.7744634717238256,0.7744632395576899,0.7744628390506935,0.7744624976308149,0.7744624137391425,0.7744621679171892,0.7744616953655549,0.7744612312224933,0.7744611584331197,0.774460895657613,0.7744607389772057,0.7744607263424425,0.7744605026329113,0.7744584534886398,0.7744581340922719,0.7744580340371208,0.7744579942751961"</d_hkls><intensities>"4.3360112269526025,4.335986053323117,4.335966714202497,4.335958874411361,2.979874112084998,2.979644652019277,2.9796404064219564,1.101963097357905,1.101960395817698,1.1019564138318148,1.1019555133256764,1.1019179742955656,1.1019015059678456,0.6674605170181237,0.6674572301353371,0.6674565034116146,0.6674559801712873,0.6674169285682683,0.6674156787203467,0.6674138364815276,0.667413419868124,0.6674107534134054,0.667409086974035,1.3348171649520055,0.5796552702464283,0.5796509635340098,0.5796476549964072,0.5796463137658867,0.5414357195066613,0.6310883308810745,0.6311106127245852,0.6311414525573688,0.6311810762811069,0.6312020717956095,0.6312046022597454,0.6312169875689646,0.6312317973992047,0.6318079613380354,0.6318303189755431,0.6319774892253571,0.6319799752774448,0.6320196238996935,0.632069496695327,0.6320793090497571,0.6321092942858417,0.6323248730646286,0.6324132076753344,0.6324448418205545,0.632465528234222,0.6325012188997123,0.6325316488754296,0.6325391266228088,0.6325610396785464,1.2652063405599803,0.632644559425858,0.6326510510296641,0.6326744879096875,0.6326884634375591,0.6326895904695052,0.6327095465553397,0.6328924292964775,0.6329209492167831,0.6329298842553271,0.6329334351456448"</intensities></XRD><id>JVASP-21208</id><download_files>"FD-ELAST,JVASP-21208.zip,https://ndownloader.figshare.com/files/23047793;OPT-LOPTICS,JVASP-21208.zip,https://ndownloader.figshare.com/files/24277973;OPT-Bandst,JVASP-21208.zip,https://ndownloader.figshare.com/files/23835995;DFT-SCF,JVASP-21208.zip,https://ndownloader.figshare.com/files/23282438;"</download_files><tmp_id>"JVASP-21208"</tmp_id><formula>Sr</formula><tmp_formula>"Sr"</tmp_formula><elements>Sr</elements><tmp_elements>"Sr"</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>0.75053</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>5.95</a_conv><b_conv>5.95</b_conv><c_conv>5.95</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>4.21</a_prim><b_prim>4.21</b_prim><c_prim>4.21</c_prim><alpha_prim>60.0</alpha_prim><beta_prim>60.0</beta_prim><gamma_prim>60.0</gamma_prim><prim_natoms>1</prim_natoms><conv_natoms>4</conv_natoms><density>2.765</density><magnetization>"Sr,-0.000,-0.000,-0.000,0.0,-0.000"</magnetization><total_charge>"Sr,2.061,5.766,0.154,0.0,7.982"</total_charge><volume>52.627</volume><packing_fr>0.637</packing_fr><xyz>"32\n11.8974 0.0 0.0 0.0 11.8974 0.0 0.0 0.0 11.8974\nSr -4.4615 -4.4615 1.4872\nSr -4.4615 -4.4615 7.4359\nSr -4.4615 1.4872 1.4872\nSr -4.4615 1.4872 7.4359\nSr 1.4872 -4.4615 1.4872\nSr 1.4872 -4.4615 7.4359\nSr 1.4872 1.4872 1.4872\nSr 1.4872 1.4872 7.4359\nSr -4.4615 -1.4872 4.4615\nSr -4.4615 -1.4872 10.4102\nSr -4.4615 4.4615 4.4615\nSr -4.4615 4.4615 10.4102\nSr 1.4872 -1.4872 4.4615\nSr 1.4872 -1.4872 10.4102\nSr 1.4872 4.4615 4.4615\nSr 1.4872 4.4615 10.4102\nSr -1.4872 -4.4615 4.4615\nSr -1.4872 -4.4615 10.4102\nSr -1.4872 1.4872 4.4615\nSr -1.4872 1.4872 10.4102\nSr 4.4615 -4.4615 4.4615\nSr 4.4615 -4.4615 10.4102\nSr 4.4615 1.4872 4.4615\nSr 4.4615 1.4872 10.4102\nSr -1.4872 -1.4872 1.4872\nSr -1.4872 -1.4872 7.4359\nSr -1.4872 4.4615 1.4872\nSr -1.4872 4.4615 7.4359\nSr 4.4615 -1.4872 1.4872\nSr 4.4615 -1.4872 7.4359\nSr 4.4615 4.4615 1.4872\nSr 4.4615 4.4615 7.4359\n"</xyz><poscar_conv>"Sr32\n1.0\n11.8974 0.0 0.0\n0.0 11.8974 0.0\n0.0 0.0 11.8974\nSr\n32\nCartesian\n0.0 0.0 0.0\n8.92305 2.97435 5.9487\n8.92305 2.97435 0.0\n2.97435 8.92305 5.9487\n2.97435 8.92305 0.0\n2.97435 2.97435 5.9487\n2.97435 2.97435 0.0\n8.92305 5.9487 8.92305\n8.92305 5.9487 2.97435\n8.92305 0.0 8.92305\n8.92305 0.0 2.97435\n2.97435 5.9487 8.92305\n2.97435 5.9487 2.97435\n2.97435 0.0 8.92305\n2.97435 0.0 2.97435\n5.9487 8.92305 8.92305\n5.9487 8.92305 2.97435\n5.9487 2.97435 8.92305\n5.9487 2.97435 2.97435\n0.0 8.92305 8.92305\n0.0 8.92305 2.97435\n0.0 2.97435 8.92305\n0.0 2.97435 2.97435\n5.9487 5.9487 5.9487\n5.9487 5.9487 0.0\n5.9487 0.0 5.9487\n5.9487 0.0 0.0\n0.0 5.9487 5.9487\n0.0 5.9487 0.0\n0.0 0.0 5.9487\n8.92305 8.92305 0.0\n8.92305 8.92305 5.9487\n"</poscar_conv><contcar>"Sr\n1.0\n3.6428221361330797 2.8277823e-09 2.1031837709973114\n1.2142740480437528 3.4344848519377527 2.103183770997309\n7.9981801e-09 5.655566e-09 4.206368514288115\nSr\n1\nCartesian\n0.0 0.0 0.0\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_Sr\n_symmetry_space_group_name_H-M  'Fm-3m'\n_cell_length_a       4.20636\n_cell_length_b       4.20636\n_cell_length_c       4.20637\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  Sr\n_chemical_formula_sum  Sr\n_cell_volume  52.62679103433619\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 Sr  Sr1  1  0.00000  -0.00000  0.00000  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<main_boltz><boltztrap_info><pseeb>'-0.11,-0.11,-0.11'</pseeb><pcond>'499045.06,499044.52,499043.7'</pcond><ppf>'0.01,0.01,0.01'</ppf><pkappa>'2079401746833871.8,2079399553166128.2,2079396100000000.0'</pkappa><nseeb>'-25.56,-25.56,-25.56'</nseeb><ncond>'502330.99,502330.46,502329.63'</ncond><npf>'328.17,328.17,328.17'</npf><nkappa>'2096509255390613.8,2096507044609386.2,2096503600000000.0'</nkappa></boltztrap_info></main_boltz>
<main_lepsilon_info></main_lepsilon_info>
<main_spillage_info></main_spillage_info>
<efg_raw_tensor>'Sr,a,-0.0,0.0,0.001,0.0,0.002,0.001,0.001,0.001,-0.002;'</efg_raw_tensor><max_efg>'0.002'</max_efg><max_efg_eta>''</max_efg_eta>
<main_stm_pos>''</main_stm_pos><main_stm_neg>''</main_stm_neg></basic_info>
