<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet type="text/xsl" href="jarvisdft.xsl"?>
<basic_info><convergence_info><converged_encut>1350</converged_encut><converged_kpoint_length>25</converged_kpoint_length><kp_values>'5,15,20,25,30,35,40,45,50'</kp_values><kp_based_energies>'-284.77073441,-284.8770224,-284.87871152,-284.8779552,-284.8779552,-284.87819015,-284.87813761,-284.87813761,-284.87812743'</kp_based_energies><encut_values>'500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200,1250,1300,1350,1400,1450,1500,1550,1600'</encut_values><encut_based_energies>'-284.77106025,-284.77073441,-284.80597904,-284.83045959,-284.86406725,-284.88373582,-284.89438961,-284.89750709,-284.89684647,-284.89754281,-284.89791024,-284.9002506,-284.90147028,-284.90299211,-284.90445361,-284.90574482,-284.90670213,-284.90713384,-284.90695684,-284.90672061,-284.90657288,-284.90648551,-284.90650679'</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/Ehull-bulk/mp-216_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-216'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-216_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>"22.034663851421413,22.03489687906238,22.035147167418803,22.035263542960408,31.360229147754687,31.36056499517166,36.36856677850126,36.37000082457787,42.93085832602698,42.93134470849717,42.93143584722339,42.931729619823074,46.88343016471583,46.88414889548777,46.88425207175668,46.88449155310506,46.88479170347978,46.88497123136192,52.37834456096006,52.379227912977754,52.37985950117172,62.33159323078609,62.332185581910906,62.33371119885374,62.333908235650334,69.96411986674728,77.23945520679125,77.24294280559374"</two_thetas><d_hkls>"4.033993125529951,4.033950991577315,4.033905737696992,4.033884696539837,2.852445776220402,2.852415995188505,2.470308970638865,2.4702148605343086,2.1066854833687425,2.106662743321623,2.106658482332712,2.1066447477730774,1.937880971432548,1.937852940261718,1.9378489163637647,1.9378395766071752,1.9378278709016903,1.93782086948341,1.74678591391839,1.7467585359328437,1.746738961526381,1.4896535700360625,1.489640838187758,1.4896080481405387,1.489603813358053,1.344659363651226,1.2351544853194325,1.2351074302671543"</d_hkls><intensities>"2.0315173896349914,2.0314458216740436,1.0156932509726322,1.0156875736691025,17.17371078610222,17.173192363920027,2.250097124958823,1.124937541752372,0.7788716227639574,1.557670692524008,0.778826844976554,1.5576272145255003,0.6016363622370599,0.6016088088703093,0.6016030101499839,0.6015926527922244,0.6015803009949593,0.6015720450706287,2.9395838785002355,2.9394093727680697,11.75713686874256,2.575473567090373,2.575392276988192,1.287591854127185,1.2875784326540942,0.5369088217580711,1.023961101046942,0.5119078797891868"</intensities></XRD><id>JVASP-20290</id><download_files>"OPT-LOPTICS,JVASP-20290.zip,https://ndownloader.figshare.com/files/24260300;OPT-Bandst,JVASP-20290.zip,https://ndownloader.figshare.com/files/23829407;DFT-SCF,JVASP-20290.zip,https://ndownloader.figshare.com/files/23281562;"</download_files><tmp_id>"JVASP-20290"</tmp_id><formula>Sc2O3</formula><tmp_formula>"Sc2O3"</tmp_formula><elements>O,Sc</elements><tmp_elements>"O,Sc"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-3.81476</formation_energy><relaxed_energy>-7.12615</relaxed_energy><spacegroup_number>206</spacegroup_number><point_group_symbol>m-3</point_group_symbol><spg_space_group_symbol>Ia-3</spg_space_group_symbol><crys_system>cubic</crys_system><a_conv>9.88</a_conv><b_conv>9.88</b_conv><c_conv>9.88</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>8.56</a_prim><b_prim>8.56</b_prim><c_prim>8.56</c_prim><alpha_prim>109.47</alpha_prim><beta_prim>109.47</beta_prim><gamma_prim>109.47</gamma_prim><prim_natoms>40</prim_natoms><conv_natoms>80</conv_natoms><density>3.798</density><magnetization>"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;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;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;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;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;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;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;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;Sc,-0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,-0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,-0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,0.000,0.0,0.000;Sc,0.000,0.000,-0.000,0.0,0.000"</magnetization><total_charge>"O,1.561,3.525,0.000,0.0,5.086;O,1.561,3.525,0.000,0.0,5.086;O,1.561,3.521,0.000,0.0,5.082;O,1.561,3.522,0.000,0.0,5.083;O,1.561,3.524,0.000,0.0,5.086;O,1.561,3.523,0.000,0.0,5.085;O,1.561,3.523,0.000,0.0,5.084;O,1.561,3.526,0.000,0.0,5.087;O,1.561,3.524,0.000,0.0,5.085;O,1.561,3.521,0.000,0.0,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8.557273174130042\nSc O\n16 24\nCartesian\n-0.8641433296512109 4.990223886462605 1.2220816117457\n2.0169649999999995 3.49349 1.4262150000000005\n0.0 0.0 4.278635\n4.033935 0.0 -1.42621\n-2.01697 3.49349 -1.42621\n1.1528266703487897 1.4967338864626043 6.926926611745701\n1.2971679828730938 5.240234999999886 -1.222074111745701\n0.14434131252450094 3.743501113537627 4.074504469569708\n6.7706970171269045 1.7467450000001143 -1.630340888254299\n4.898073329651209 1.996756113537396 1.6303483882543008\n2.8811033296512085 5.4902461135373954 -4.074496611745699\n3.889588687475497 3.2434788864623747 -1.2220744695697063\n2.7367620171269054 1.7467450000001143 4.074504111745701\n6.195246312524502 0.250011113537625 4.074504469569708\n-2.1613163125245025 6.736968886462373 -1.2220744695697054\n-2.7367670171269065 5.240234999999886 4.482770888254301\n0.0033984003923580993 3.169213092710021 2.0325852412183827\n-1.6863855055658945 3.417511227154897 5.030521234869326\n0.7259499972878197 1.9059383886353025 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-0.41435933799170505\n0.8693025498878908 5.329339745809539 -3.2667731531918767\n-0.7293533976802703 1.9118285186545183 -0.8198307373954139\n1.8702068835938548 6.9110012271547845 3.2667916017185443\n1.785881474571725 3.2451848785751847 -0.6743184156634418\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_Sc2O3\n_symmetry_space_group_name_H-M  'Ia-3'\n_cell_length_a       8.55727\n_cell_length_b       8.55727\n_cell_length_c       8.55727\n_cell_angle_alpha    109.471\n_cell_angle_beta     109.471\n_cell_angle_gamma    109.471\n\n_symmetry_Int_Tables_number  206\n_chemical_formula_structural  Sc2O3\n_chemical_formula_sum  O24Sc6\n_cell_volume  482.3743883666038\n_cell_formula_units_Z  8\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 O  O1  1  0.53554  0.77278  0.54641  1\n O  O2  1  0.03554  0.48913  0.76275  1\n O  O3  1  0.22637  0.27278  0.73725  1\n O  O4  1  0.27363  0.01087  0.04641  1\n O  O5  1  0.22722  0.45359  0.46446  1\n O  O6  1  0.76275  0.03554  0.48913  1\n O  O7  1  0.27278  0.73725  0.22637  1\n O  O8  1  0.04641  0.27363  0.01087  1\n O  O9  1  0.48913  0.76275  0.03554  1\n O  O10  1  0.73725  0.22637  0.27278  1\n O  O11  1  0.01087  0.04641  0.27363  1\n O  O12  1  0.46446  0.22722  0.45359  1\n O  O13  1  0.45359  0.46446  0.22722  1\n O  O14  1  0.77363  0.72722  0.26275  1\n O  O15  1  0.96446  0.51087  0.23725  1\n O  O16  1  0.98913  0.95359  0.72637  1\n O  O17  1  0.26275  0.77363  0.72722  1\n O  O18  1  0.95359  0.72637  0.98913  1\n O  O19  1  0.51087  0.23725  0.96446  1\n O  O20  1  0.23725  0.96446  0.51087  1\n O  O21  1  0.54641  0.53554  0.77278  1\n O  O22  1  0.77278  0.54641  0.53554  1\n O  O23  1  0.72637  0.98913  0.95359  1\n O  O24  1  0.72722  0.26275  0.77363  1\n Sc  Sc1  1  0.78578  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<main_optics_mbj><main_optics_mbj_info></main_optics_mbj_info></main_optics_mbj>
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<main_lepsilon_info></main_lepsilon_info>
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<main_stm_pos>''</main_stm_pos><main_stm_neg>''</main_stm_neg></basic_info>
