<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet type="text/xsl" href="jarvisdft.xsl"?>
<basic_info><convergence_info><converged_encut>500</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>'-11.54891933,-30.55439705,-30.62236921,-30.63276439,-30.63449889,-30.63479169,-30.63479965,-30.63475956,-30.63475619,-30.63474567,-30.63475884'</kp_based_energies><encut_values>'500,600,650,700,750,800'</encut_values><encut_based_energies>'-30.55439705,-30.5594249,-30.56301017,-30.566454,-30.56863221,-30.57026704'</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/Bulk-JQE/JQE-321001_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/JQE-321001'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Bulk-JQE/JQE-321001_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>"21.5503634882661,30.66206580620479,43.91412035223562,49.422556417606756,54.50933515110632,63.847591870886994,68.23161477740736,72.48529821803747,80.72689251936596,84.76530228391876,88.77774756472832,96.80434026447614,100.85849923333443,104.96856671080302,113.45939044481526,117.90480532533365,122.54140053307565,132.6656366688462,138.3849551625275,144.83816474611749"</two_thetas><d_hkls>"4.123541297266092,2.915784013799627,2.061770648633046,1.8441037297429301,1.683428685266022,1.4578920068998136,1.374513765755364,1.30397825251263,1.1903638389955586,1.1436645833681687,1.1020627681845052,1.030885324316523,1.000105665895563,0.9719280045998757,0.9220518648714651,0.8998304821903936,0.8791419584990741,0.841714342633011,0.8247082594532185,0.8086929823025196"</d_hkls><intensities>"9.419760949483594,23.182043996988764,9.823772685568514,3.7906234354200348,8.865333457412923,5.625283671447585,1.698327016752337,3.708678373297185,1.7770463841647754,0.7420943159998218,4.448288315775075,0.906554356248931,1.1431807419129976,2.7576387535787297,3.40378124767072,1.182764342996022,2.039744685084632,4.325646581113924,1.030749082982262,9.727911586623835"</intensities></XRD><id>JVASP-114724</id><download_files>""</download_files><tmp_id>"JVASP-114724"</tmp_id><formula>CaZrO3</formula><tmp_formula>"CaZrO3"</tmp_formula><elements>Ca,Zr,O</elements><tmp_elements>"Ca,Zr,O"</tmp_elements><number_uniq_species>3</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-3.39861</formation_energy><relaxed_energy>-6.35559</relaxed_energy><spacegroup_number>221</spacegroup_number><point_group_symbol>m-3m</point_group_symbol><spg_space_group_symbol>Pm-3m</spg_space_group_symbol><crys_system>cubic</crys_system><a_conv>4.12</a_conv><b_conv>4.12</b_conv><c_conv>4.12</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>4.12</a_prim><b_prim>4.12</b_prim><c_prim>4.12</c_prim><alpha_prim>90.0</alpha_prim><beta_prim>90.0</beta_prim><gamma_prim>90.0</gamma_prim><prim_natoms>5</prim_natoms><conv_natoms>5</conv_natoms><density>4.246</density><magnetization>"Ca,0.000,0.000,-0.000,0.0,0.000;Zr,-0.000,0.000,-0.000,0.0,0.000;O,0.000,0.000,0.000,0.0,0.000;O,0.000,0.000,0.000,0.0,0.000;O,0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"Ca,2.006,5.830,0.152,0.0,7.988;Zr,2.210,6.103,1.459,0.0,9.772;O,1.535,3.662,0.000,0.0,5.197;O,1.560,3.483,0.000,0.0,5.043;O,1.581,3.341,0.000,0.0,4.922"</total_charge><volume>70.117</volume><packing_fr>0.61</packing_fr><xyz>"135\n12.37074 0.0 0.0 0.0 12.37074 0.0 0.0 0.0 12.37074\nCa -5.3607 -5.3607 0.8247\nCa -5.3607 -5.3607 4.9483\nCa -5.3607 -5.3607 9.0719\nCa -5.3607 -1.2371 0.8247\nCa -5.3607 -1.2371 4.9483\nCa -5.3607 -1.2371 9.0719\nCa -5.3607 2.8865 0.8247\nCa -5.3607 2.8865 4.9483\nCa -5.3607 2.8865 9.0719\nCa -1.2371 -5.3607 0.8247\nCa -1.2371 -5.3607 4.9483\nCa -1.2371 -5.3607 9.0719\nCa -1.2371 -1.2371 0.8247\nCa -1.2371 -1.2371 4.9483\nCa -1.2371 -1.2371 9.0719\nCa -1.2371 2.8865 0.8247\nCa -1.2371 2.8865 4.9483\nCa -1.2371 2.8865 9.0719\nCa 2.8865 -5.3607 0.8247\nCa 2.8865 -5.3607 4.9483\nCa 2.8865 -5.3607 9.0719\nCa 2.8865 -1.2371 0.8247\nCa 2.8865 -1.2371 4.9483\nCa 2.8865 -1.2371 9.0719\nCa 2.8865 2.8865 0.8247\nCa 2.8865 2.8865 4.9483\nCa 2.8865 2.8865 9.0719\nZr -3.2989 -3.2989 2.8865\nZr -3.2989 -3.2989 7.0101\nZr -3.2989 -3.2989 11.1337\nZr -3.2989 0.8247 2.8865\nZr -3.2989 0.8247 7.0101\nZr -3.2989 0.8247 11.1337\nZr -3.2989 4.9483 2.8865\nZr -3.2989 4.9483 7.0101\nZr -3.2989 4.9483 11.1337\nZr 0.8247 -3.2989 2.8865\nZr 0.8247 -3.2989 7.0101\nZr 0.8247 -3.2989 11.1337\nZr 0.8247 0.8247 2.8865\nZr 0.8247 0.8247 7.0101\nZr 0.8247 0.8247 11.1337\nZr 0.8247 4.9483 2.8865\nZr 0.8247 4.9483 7.0101\nZr 0.8247 4.9483 11.1337\nZr 4.9483 -3.2989 2.8865\nZr 4.9483 -3.2989 7.0101\nZr 4.9483 -3.2989 11.1337\nZr 4.9483 0.8247 2.8865\nZr 4.9483 0.8247 7.0101\nZr 4.9483 0.8247 11.1337\nZr 4.9483 4.9483 2.8865\nZr 4.9483 4.9483 7.0101\nZr 4.9483 4.9483 11.1337\nO -3.2989 -3.2989 0.8247\nO -3.2989 -3.2989 4.9483\nO -3.2989 -3.2989 9.0719\nO -3.2989 0.8247 0.8247\nO -3.2989 0.8247 4.9483\nO -3.2989 0.8247 9.0719\nO -3.2989 4.9483 0.8247\nO -3.2989 4.9483 4.9483\nO -3.2989 4.9483 9.0719\nO 0.8247 -3.2989 0.8247\nO 0.8247 -3.2989 4.9483\nO 0.8247 -3.2989 9.0719\nO 0.8247 0.8247 0.8247\nO 0.8247 0.8247 4.9483\nO 0.8247 0.8247 9.0719\nO 0.8247 4.9483 0.8247\nO 0.8247 4.9483 4.9483\nO 0.8247 4.9483 9.0719\nO 4.9483 -3.2989 0.8247\nO 4.9483 -3.2989 4.9483\nO 4.9483 -3.2989 9.0719\nO 4.9483 0.8247 0.8247\nO 4.9483 0.8247 4.9483\nO 4.9483 0.8247 9.0719\nO 4.9483 4.9483 0.8247\nO 4.9483 4.9483 4.9483\nO 4.9483 4.9483 9.0719\nO -3.2989 -5.3607 2.8865\nO -3.2989 -5.3607 7.0101\nO -3.2989 -5.3607 11.1337\nO -3.2989 -1.2371 2.8865\nO -3.2989 -1.2371 7.0101\nO -3.2989 -1.2371 11.1337\nO -3.2989 2.8865 2.8865\nO -3.2989 2.8865 7.0101\nO -3.2989 2.8865 11.1337\nO 0.8247 -5.3607 2.8865\nO 0.8247 -5.3607 7.0101\nO 0.8247 -5.3607 11.1337\nO 0.8247 -1.2371 2.8865\nO 0.8247 -1.2371 7.0101\nO 0.8247 -1.2371 11.1337\nO 0.8247 2.8865 2.8865\nO 0.8247 2.8865 7.0101\nO 0.8247 2.8865 11.1337\nO 4.9483 -5.3607 2.8865\nO 4.9483 -5.3607 7.0101\nO 4.9483 -5.3607 11.1337\nO 4.9483 -1.2371 2.8865\nO 4.9483 -1.2371 7.0101\nO 4.9483 -1.2371 11.1337\nO 4.9483 2.8865 2.8865\nO 4.9483 2.8865 7.0101\nO 4.9483 2.8865 11.1337\nO -5.3607 -3.2989 2.8865\nO -5.3607 -3.2989 7.0101\nO -5.3607 -3.2989 11.1337\nO -5.3607 0.8247 2.8865\nO -5.3607 0.8247 7.0101\nO -5.3607 0.8247 11.1337\nO -5.3607 4.9483 2.8865\nO -5.3607 4.9483 7.0101\nO -5.3607 4.9483 11.1337\nO -1.2371 -3.2989 2.8865\nO -1.2371 -3.2989 7.0101\nO -1.2371 -3.2989 11.1337\nO -1.2371 0.8247 2.8865\nO -1.2371 0.8247 7.0101\nO -1.2371 0.8247 11.1337\nO -1.2371 4.9483 2.8865\nO -1.2371 4.9483 7.0101\nO -1.2371 4.9483 11.1337\nO 2.8865 -3.2989 2.8865\nO 2.8865 -3.2989 7.0101\nO 2.8865 -3.2989 11.1337\nO 2.8865 0.8247 2.8865\nO 2.8865 0.8247 7.0101\nO 2.8865 0.8247 11.1337\nO 2.8865 4.9483 2.8865\nO 2.8865 4.9483 7.0101\nO 2.8865 4.9483 11.1337\n"</xyz><poscar_conv>"Ca27Zr27O8\n1.0\n12.37074 0.0 0.0\n0.0 12.37074 0.0\n0.0 0.0 12.37074\nCa Zr O\n27 27 81\nCartesian\n0.0 0.0 0.0\n8.24716 8.24716 8.24716\n8.24716 8.24716 4.12358\n8.24716 8.24716 0.0\n8.24716 4.12358 8.24716\n8.24716 4.12358 4.12358\n8.24716 4.12358 0.0\n8.24716 0.0 8.24716\n8.24716 0.0 0.0\n4.12358 8.24716 8.24716\n4.12358 8.24716 4.12358\n4.12358 8.24716 0.0\n4.12358 4.12358 8.24716\n8.24716 0.0 4.12358\n4.12358 4.12358 0.0\n4.12358 4.12358 4.12358\n0.0 0.0 8.24716\n0.0 4.12358 0.0\n0.0 4.12358 4.12358\n0.0 4.12358 8.24716\n0.0 8.24716 0.0\n0.0 0.0 4.12358\n0.0 8.24716 8.24716\n4.12358 0.0 0.0\n4.12358 0.0 4.12358\n4.12358 0.0 8.24716\n0.0 8.24716 4.12358\n6.185369999999999 6.185369999999999 10.30895\n6.185369999999999 10.30895 2.06179\n6.185369999999999 10.30895 6.185369999999999\n6.185369999999999 10.30895 10.30895\n10.30895 2.06179 2.06179\n10.30895 2.06179 10.30895\n10.30895 6.185369999999999 10.30895\n10.30895 6.185369999999999 6.185369999999999\n10.30895 10.30895 2.06179\n10.30895 10.30895 6.185369999999999\n10.30895 10.30895 10.30895\n10.30895 6.185369999999999 2.06179\n6.185369999999999 6.185369999999999 6.185369999999999\n10.30895 2.06179 6.185369999999999\n6.185369999999999 2.06179 10.30895\n6.185369999999999 6.185369999999999 2.06179\n2.06179 2.06179 2.06179\n2.06179 2.06179 6.185369999999999\n2.06179 2.06179 10.30895\n2.06179 6.185369999999999 6.185369999999999\n2.06179 6.185369999999999 10.30895\n2.06179 6.185369999999999 2.06179\n2.06179 10.30895 6.185369999999999\n2.06179 10.30895 10.30895\n6.185369999999999 2.06179 2.06179\n6.185369999999999 2.06179 6.185369999999999\n2.06179 10.30895 2.06179\n0.0 6.185369999999999 2.06179\n10.30895 8.24716 6.185369999999999\n0.0 2.06179 10.30895\n0.0 2.06179 6.185369999999999\n0.0 2.06179 2.06179\n10.30895 8.24716 10.30895\n10.30895 8.24716 2.06179\n10.30895 0.0 2.06179\n10.30895 4.12358 6.185369999999999\n10.30895 4.12358 2.06179\n10.30895 0.0 10.30895\n10.30895 0.0 6.185369999999999\n0.0 6.185369999999999 6.185369999999999\n6.185369999999999 8.24716 10.30895\n6.185369999999999 8.24716 6.185369999999999\n6.185369999999999 8.24716 2.06179\n10.30895 4.12358 10.30895\n0.0 6.185369999999999 10.30895\n4.12358 6.185369999999999 2.06179\n0.0 10.30895 6.185369999999999\n6.185369999999999 4.12358 10.30895\n8.24716 10.30895 2.06179\n8.24716 6.185369999999999 10.30895\n8.24716 6.185369999999999 6.185369999999999\n8.24716 6.185369999999999 2.06179\n8.24716 2.06179 10.30895\n8.24716 2.06179 6.185369999999999\n8.24716 2.06179 2.06179\n4.12358 10.30895 10.30895\n4.12358 10.30895 6.185369999999999\n4.12358 10.30895 2.06179\n4.12358 6.185369999999999 10.30895\n4.12358 6.185369999999999 6.185369999999999\n4.12358 2.06179 10.30895\n4.12358 2.06179 6.185369999999999\n4.12358 2.06179 2.06179\n0.0 10.30895 10.30895\n0.0 10.30895 2.06179\n6.185369999999999 4.12358 6.185369999999999\n6.185369999999999 6.185369999999999 4.12358\n6.185369999999999 0.0 10.30895\n6.185369999999999 10.30895 4.12358\n6.185369999999999 10.30895 0.0\n6.185369999999999 6.185369999999999 8.24716\n8.24716 10.30895 6.185369999999999\n6.185369999999999 6.185369999999999 0.0\n6.185369999999999 2.06179 8.24716\n6.185369999999999 2.06179 4.12358\n6.185369999999999 2.06179 0.0\n2.06179 10.30895 8.24716\n2.06179 10.30895 4.12358\n2.06179 10.30895 0.0\n2.06179 6.185369999999999 8.24716\n2.06179 6.185369999999999 4.12358\n2.06179 6.185369999999999 0.0\n2.06179 2.06179 8.24716\n2.06179 2.06179 4.12358\n2.06179 2.06179 0.0\n6.185369999999999 10.30895 8.24716\n6.185369999999999 4.12358 2.06179\n10.30895 2.06179 0.0\n10.30895 2.06179 8.24716\n6.185369999999999 0.0 6.185369999999999\n6.185369999999999 0.0 2.06179\n2.06179 8.24716 10.30895\n2.06179 8.24716 6.185369999999999\n2.06179 8.24716 2.06179\n2.06179 4.12358 10.30895\n2.06179 4.12358 6.185369999999999\n2.06179 4.12358 2.06179\n2.06179 0.0 10.30895\n2.06179 0.0 6.185369999999999\n2.06179 0.0 2.06179\n10.30895 10.30895 8.24716\n10.30895 10.30895 4.12358\n10.30895 10.30895 0.0\n10.30895 6.185369999999999 8.24716\n10.30895 6.185369999999999 4.12358\n10.30895 6.185369999999999 0.0\n10.30895 2.06179 4.12358\n8.24716 10.30895 10.30895\n"</poscar_conv><contcar>"CaZrO3\n1.0\n4.123575789826108 -0.0 -0.0\n-0.0 4.123575789826108 0.0\n-0.0 0.0 4.123575789826108\nCa Zr O\n1 1 3\nCartesian\n0.0 0.0 0.0\n2.0617909985502467 2.0617909985502467 2.0617909985502467\n2.0617909985502467 2.0617909985502467 0.0\n2.0617909985502467 0.0 2.0617909985502467\n0.0 2.0617909985502467 2.0617909985502467\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_CaZrO3\n_symmetry_space_group_name_H-M  'Pm-3m'\n_cell_length_a       4.12358\n_cell_length_b       4.12358\n_cell_length_c       4.12358\n_cell_angle_alpha    90\n_cell_angle_beta     90\n_cell_angle_gamma    90\n\n_symmetry_Int_Tables_number  221\n_chemical_formula_structural  CaZrO3\n_chemical_formula_sum  CaZrO3\n_cell_volume  70.1167767445267\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 Ca  Ca1  1  0.00000  0.00000  0.00000  1\n O  O1  1  0.50000  0.50000  0.00000  1\n O  O2  1  0.50000  0.00000  0.50000  1\n O  O3  1  0.00000  0.50000  0.50000  1\n Zr  Zr1  1  0.50000  0.50000  0.50000  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<main_stm_pos>''</main_stm_pos><main_stm_neg>''</main_stm_neg></basic_info>
