<?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>35</converged_kpoint_length><kp_values>'5,5,10,10,15,15,20,20,25,25,30,30,35,35,40,40,45,45,50,50,55,55,60,60'</kp_values><kp_based_energies>'-0.27543599,-0.275436,-3.70705138,-3.70705138,-3.90923578,-3.90923578,-3.84223068,-3.84223068,-3.84474343,-3.84474343,-3.8512969,-3.85129689,-3.85029757,-3.85029757,-3.84984755,-3.84984756,-3.85064755,-3.85064755,-3.84993042,-3.84993042,-3.85027254,-3.85027254,-3.85003004,-3.85003004'</kp_based_energies><encut_values>'500,500,600,600,650,650,700,700,750,750,800,800'</encut_values><encut_based_energies>'-3.70732632,-3.70732632,-3.70686866,-3.70686866,-3.70645669,-3.70645669,-3.7063298,-3.7063298,-3.70632905,-3.70632905,-3.7064188,-3.7064188'</encut_based_energies></convergence_info>
<wannier_band_comparison><maxdiff_mesh>'0.4597'</maxdiff_mesh><maxdiff_bz>'0.0001'</maxdiff_bz></wannier_band_comparison>
<vacancy_formation_energy></vacancy_formation_energy>
<raman_dat></raman_dat>
<main_relax_info><source_folder>/rk2/knc6/JARVIS-DFT/Elements-bulkk/mp-74_bulk_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-74'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Elements-bulkk/mp-74_bulk_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>"40.782574070614636,40.78288822538916,40.78294555938448,40.78296546309634,47.448172077200454,47.448222914704345,47.448729198144626,69.3586932825542,69.35898400611086,69.35910406368663,69.3595704075447,69.35961042659287,83.70130430865815,83.70141734179089,83.70170412805403,83.70185640097107,83.70189407864466,83.70203669056716,83.70211704079564,83.70254301944489,83.70265605230796,83.70288866135147,88.35108591045132,88.35190706437685,88.3520569274526,88.35210895302033,107.15589470657928,107.15605148340293,107.15761281559287,122.53189309487163,122.53259832687492,122.53280280350936,122.53282042957372,122.53330720758596,122.53332851731095,122.53344047019104,122.53368388478158,122.53432708312232,122.53450661046233,122.53455103190193,128.22197116809159,128.22211417739544,128.22218903265323,128.22257039256343,128.22294977796022,128.2230927891877,128.22368140337002,128.22375627757845,128.22399463242286,128.22510566498104,128.22524868044678,160.46646892394722,160.46702896342435,160.47007387649,160.47108207636177,160.4712811838228,160.4713932170071,160.4719394767616,160.4722755890552,160.4738349970834,160.47473139250684,160.4761927860409"</two_thetas><d_hkls>"2.212556559928922,2.2125402421182585,2.2125372641066754,2.212536230280771,1.9161257867821702,1.9161238524764637,1.9161045892358923,1.354908363387551,1.3549033952635445,1.3549013436338064,1.354893374489408,1.3548926906269665,1.1554707968469964,1.1554695243663602,1.1554662958618853,1.155464581655486,1.1554641575016513,1.1554625520616337,1.1554616475294084,1.155456852163427,1.1554555797288601,1.1554529612125901,1.106278279964461,1.1062701210591293,1.1062686320533377,1.1062681151403855,0.9580628933910851,0.9580619262382318,0.9580522946179462,0.8791819457011949,0.8791789792430034,0.8791781191510722,0.8791780450106068,0.879175997490773,0.8791759078568927,0.879175436956681,0.8791744131021534,0.8791717077010862,0.8791709525866302,0.8791707657450301,0.8569191053757762,0.8569185863438634,0.8569183146681428,0.8569169305889696,0.8569155536898015,0.8569150346643425,0.8569128984489186,0.8569126267156847,0.8569117616826412,0.8569077296155548,0.8569072106043126,0.7822576807512124,0.7822570226803097,0.7822534451204864,0.7822522606850998,0.7822520267808087,0.7822518951693491,0.7822512534597251,0.7822508586267167,0.7822490268745623,0.7822479739968589,0.7822462575989587"</d_hkls><intensities>"6.633491912390304,6.633345175921745,6.633318396608622,6.633309100101392,4.259953222327796,4.259939623020194,4.259804192432975,1.3325991943301272,1.3325823901488325,2.6651509019522948,1.3325484963947334,1.3325461833582144,0.7974410493451389,0.7974385620536745,0.7974322514190867,1.5948578358906,0.7974280716921343,1.594849867312312,0.7974231656420424,0.7974137926433201,0.797411305578759,0.7974061875403227,0.7108114409115411,0.7107986896160695,0.7107963625552899,0.7107955547132483,0.5834773213910235,0.5834773246676158,0.5834773580810629,0.6484379486262059,0.6484438591409637,0.6484455729021368,0.6484457206309516,0.648449800518557,0.6484499791272235,0.6484509174708437,0.6484529576976208,0.6484583489508382,1.2969196921233392,0.6484602261320903,0.7057010249615389,0.7057027179610583,0.7057036041319873,0.7057081189034008,0.7057126103948813,0.7057143035098505,1.41144254455304,0.705722158749503,0.7057249807757451,0.7057381354542979,0.70573982882363,1.8560839901919657,1.8561377590286767,3.7128602981003507,1.8565269861487532,1.8565461109222994,1.8565568721632015,1.8566093443896003,1.8566416318785965,1.856791445643823,1.8568775739890817,1.8570180059634778"</intensities></XRD><id>JVASP-984</id><download_files>"FD-ELAST,JVASP-984.zip,https://ndownloader.figshare.com/files/22975502;OPT-LOPTICS,JVASP-984.zip,https://ndownloader.figshare.com/files/24035873;OPT-Bandst,JVASP-984.zip,https://ndownloader.figshare.com/files/23713274;TBMBJ,JVASP-984.zip,https://ndownloader.figshare.com/files/23571746;DFT-SCF,JVASP-984.zip,https://ndownloader.figshare.com/files/23127278;WANN,JVASP-984.zip,https://ndownloader.figshare.com/files/23102738;"</download_files><tmp_id>"JVASP-984"</tmp_id><formula>Rh</formula><tmp_formula>"Rh"</tmp_formula><elements>Rh</elements><tmp_elements>"Rh"</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>-3.85272</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>3.83</a_conv><b_conv>3.83</b_conv><c_conv>3.83</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>2.71</a_prim><b_prim>2.71</b_prim><c_prim>2.71</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>12.145</density><magnetization>"Rh,-0.000,-0.000,0.000,0.0,0.000"</magnetization><total_charge>"Rh,0.378,6.285,7.092,0.0,13.756"</total_charge><volume>14.07</volume><packing_fr>0.732</packing_fr><xyz>"108\n11.49663 0.0 0.0 0.0 11.49663 0.0 0.0 0.0 11.49663\nRh -4.7903 -2.8742 0.9581\nRh -4.7903 -2.8742 4.7903\nRh -4.7903 -2.8742 8.6225\nRh -4.7903 0.9581 0.9581\nRh -4.7903 0.9581 4.7903\nRh -4.7903 0.9581 8.6225\nRh -4.7903 4.7903 0.9581\nRh -4.7903 4.7903 4.7903\nRh -4.7903 4.7903 8.6225\nRh -0.9581 -2.8742 0.9581\nRh -0.9581 -2.8742 4.7903\nRh -0.9581 -2.8742 8.6225\nRh -0.9581 0.9581 0.9581\nRh -0.9581 0.9581 4.7903\nRh -0.9581 0.9581 8.6225\nRh -0.9581 4.7903 0.9581\nRh -0.9581 4.7903 4.7903\nRh -0.9581 4.7903 8.6225\nRh 2.8742 -2.8742 0.9581\nRh 2.8742 -2.8742 4.7903\nRh 2.8742 -2.8742 8.6225\nRh 2.8742 0.9581 0.9581\nRh 2.8742 0.9581 4.7903\nRh 2.8742 0.9581 8.6225\nRh 2.8742 4.7903 0.9581\nRh 2.8742 4.7903 4.7903\nRh 2.8742 4.7903 8.6225\nRh -4.7903 -4.7903 2.8742\nRh -4.7903 -4.7903 6.7064\nRh -4.7903 -4.7903 10.5386\nRh -4.7903 -0.9581 2.8742\nRh -4.7903 -0.9581 6.7064\nRh -4.7903 -0.9581 10.5386\nRh -4.7903 2.8742 2.8742\nRh -4.7903 2.8742 6.7064\nRh -4.7903 2.8742 10.5386\nRh -0.9581 -4.7903 2.8742\nRh -0.9581 -4.7903 6.7064\nRh -0.9581 -4.7903 10.5386\nRh -0.9581 -0.9581 2.8742\nRh -0.9581 -0.9581 6.7064\nRh -0.9581 -0.9581 10.5386\nRh -0.9581 2.8742 2.8742\nRh -0.9581 2.8742 6.7064\nRh -0.9581 2.8742 10.5386\nRh 2.8742 -4.7903 2.8742\nRh 2.8742 -4.7903 6.7064\nRh 2.8742 -4.7903 10.5386\nRh 2.8742 -0.9581 2.8742\nRh 2.8742 -0.9581 6.7064\nRh 2.8742 -0.9581 10.5386\nRh 2.8742 2.8742 2.8742\nRh 2.8742 2.8742 6.7064\nRh 2.8742 2.8742 10.5386\nRh -2.8742 -2.8742 2.8742\nRh -2.8742 -2.8742 6.7064\nRh -2.8742 -2.8742 10.5386\nRh -2.8742 0.9581 2.8742\nRh -2.8742 0.9581 6.7064\nRh -2.8742 0.9581 10.5386\nRh -2.8742 4.7903 2.8742\nRh -2.8742 4.7903 6.7064\nRh -2.8742 4.7903 10.5386\nRh 0.9581 -2.8742 2.8742\nRh 0.9581 -2.8742 6.7064\nRh 0.9581 -2.8742 10.5386\nRh 0.9581 0.9581 2.8742\nRh 0.9581 0.9581 6.7064\nRh 0.9581 0.9581 10.5386\nRh 0.9581 4.7903 2.8742\nRh 0.9581 4.7903 6.7064\nRh 0.9581 4.7903 10.5386\nRh 4.7903 -2.8742 2.8742\nRh 4.7903 -2.8742 6.7064\nRh 4.7903 -2.8742 10.5386\nRh 4.7903 0.9581 2.8742\nRh 4.7903 0.9581 6.7064\nRh 4.7903 0.9581 10.5386\nRh 4.7903 4.7903 2.8742\nRh 4.7903 4.7903 6.7064\nRh 4.7903 4.7903 10.5386\nRh -2.8742 -4.7903 0.9581\nRh -2.8742 -4.7903 4.7903\nRh -2.8742 -4.7903 8.6225\nRh -2.8742 -0.9581 0.9581\nRh -2.8742 -0.9581 4.7903\nRh -2.8742 -0.9581 8.6225\nRh -2.8742 2.8742 0.9581\nRh -2.8742 2.8742 4.7903\nRh -2.8742 2.8742 8.6225\nRh 0.9581 -4.7903 0.9581\nRh 0.9581 -4.7903 4.7903\nRh 0.9581 -4.7903 8.6225\nRh 0.9581 -0.9581 0.9581\nRh 0.9581 -0.9581 4.7903\nRh 0.9581 -0.9581 8.6225\nRh 0.9581 2.8742 0.9581\nRh 0.9581 2.8742 4.7903\nRh 0.9581 2.8742 8.6225\nRh 4.7903 -4.7903 0.9581\nRh 4.7903 -4.7903 4.7903\nRh 4.7903 -4.7903 8.6225\nRh 4.7903 -0.9581 0.9581\nRh 4.7903 -0.9581 4.7903\nRh 4.7903 -0.9581 8.6225\nRh 4.7903 2.8742 0.9581\nRh 4.7903 2.8742 4.7903\nRh 4.7903 2.8742 8.6225\n"</xyz><poscar_conv>"Rh08\n1.0\n11.49663 0.0 0.0\n0.0 11.49663 0.0\n0.0 0.0 11.49663\nRh\n108\nCartesian\n0.0 1.916105 0.0\n9.580525 9.580525 1.916105\n9.580525 5.748315 9.580525\n9.580525 5.748315 5.748315\n9.580525 5.748315 1.916105\n9.580525 1.916105 9.580525\n9.580525 1.916105 5.748315\n9.580525 1.916105 1.916105\n5.748315 9.580525 9.580525\n5.748315 9.580525 5.748315\n5.748315 9.580525 1.916105\n5.748315 5.748315 9.580525\n5.748315 5.748315 5.748315\n5.748315 5.748315 1.916105\n5.748315 1.916105 9.580525\n5.748315 1.916105 5.748315\n5.748315 1.916105 1.916105\n1.916105 9.580525 9.580525\n1.916105 9.580525 5.748315\n1.916105 9.580525 1.916105\n1.916105 5.748315 9.580525\n1.916105 5.748315 5.748315\n1.916105 5.748315 1.916105\n1.916105 1.916105 9.580525\n9.580525 9.580525 5.748315\n1.916105 1.916105 5.748315\n9.580525 9.580525 9.580525\n1.916105 0.0 3.83221\n9.580525 7.66442 0.0\n9.580525 3.83221 7.66442\n9.580525 3.83221 3.83221\n9.580525 3.83221 0.0\n9.580525 0.0 7.66442\n9.580525 0.0 3.83221\n9.580525 0.0 0.0\n5.748315 7.66442 7.66442\n5.748315 7.66442 3.83221\n5.748315 7.66442 0.0\n5.748315 3.83221 7.66442\n5.748315 3.83221 3.83221\n5.748315 3.83221 0.0\n5.748315 0.0 7.66442\n5.748315 0.0 3.83221\n5.748315 0.0 0.0\n1.916105 7.66442 7.66442\n1.916105 7.66442 3.83221\n1.916105 7.66442 0.0\n1.916105 3.83221 7.66442\n1.916105 3.83221 3.83221\n1.916105 3.83221 0.0\n1.916105 0.0 7.66442\n1.916105 0.0 0.0\n1.916105 1.916105 1.916105\n7.66442 7.66442 9.580525\n7.66442 7.66442 5.748315\n7.66442 5.748315 7.66442\n7.66442 5.748315 3.83221\n7.66442 5.748315 0.0\n7.66442 1.916105 7.66442\n7.66442 1.916105 3.83221\n7.66442 1.916105 0.0\n3.83221 9.580525 7.66442\n3.83221 9.580525 3.83221\n3.83221 9.580525 0.0\n3.83221 5.748315 7.66442\n3.83221 5.748315 3.83221\n3.83221 5.748315 0.0\n3.83221 1.916105 7.66442\n3.83221 1.916105 3.83221\n3.83221 1.916105 0.0\n0.0 9.580525 7.66442\n0.0 9.580525 3.83221\n0.0 9.580525 0.0\n0.0 5.748315 7.66442\n0.0 5.748315 3.83221\n0.0 5.748315 0.0\n0.0 1.916105 7.66442\n0.0 1.916105 3.83221\n7.66442 9.580525 0.0\n7.66442 9.580525 3.83221\n7.66442 9.580525 7.66442\n0.0 0.0 1.916105\n7.66442 7.66442 1.916105\n7.66442 3.83221 9.580525\n7.66442 3.83221 5.748315\n7.66442 3.83221 1.916105\n7.66442 0.0 9.580525\n7.66442 0.0 5.748315\n7.66442 0.0 1.916105\n3.83221 7.66442 9.580525\n3.83221 7.66442 5.748315\n3.83221 7.66442 1.916105\n3.83221 3.83221 9.580525\n9.580525 7.66442 3.83221\n3.83221 3.83221 5.748315\n3.83221 0.0 9.580525\n3.83221 0.0 5.748315\n3.83221 0.0 1.916105\n0.0 7.66442 9.580525\n0.0 7.66442 5.748315\n0.0 7.66442 1.916105\n0.0 3.83221 9.580525\n0.0 3.83221 5.748315\n0.0 3.83221 1.916105\n0.0 0.0 9.580525\n0.0 0.0 5.748315\n3.83221 3.83221 1.916105\n9.580525 7.66442 7.66442\n"</poscar_conv><contcar>"Rh\n1.0\n2.346738952509724 2.853187817e-07 1.3548904865264535\n0.7822462536975773 2.2125264496530748 1.3548904883824764\n2.675630581e-07 1.91116832e-07 2.7097805093834193\nRh\n1\nCartesian\n-1.823954378933e-09 6.025994713545e-09 2.0208655851719997e-09\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_Rh\n_symmetry_space_group_name_H-M  'Fm-3m'\n_cell_length_a       2.70978\n_cell_length_b       2.70978\n_cell_length_c       2.70978\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  Rh\n_chemical_formula_sum  Rh\n_cell_volume  14.069780171748704\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 Rh  Rh1  1  -0.00000  0.00000  0.00000  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<main_boltz><boltztrap_info><pseeb>'2.08,2.08,2.08'</pseeb><pcond>'19981413.7,19981450.3,19981479.0'</pcond><ppf>'86.35,86.35,86.35'</ppf><pkappa>'2.892213052958457e+16,2.892218347041543e+16,2.8922226e+16'</pkappa><nseeb>'2.11,2.11,2.11'</nseeb><ncond>'19977947.71,19977984.29,19978013.0'</ncond><npf>'89.04,89.04,89.04'</npf><nkappa>'2.8896747547211056e+16,2.8896800452788944e+16,2.8896843e+16'</nkappa></boltztrap_info></main_boltz>
<main_lepsilon_info></main_lepsilon_info>
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<efg_raw_tensor>''</efg_raw_tensor><max_efg>''</max_efg><max_efg_eta>''</max_efg_eta>
<main_stm_pos>''</main_stm_pos><main_stm_neg>''</main_stm_neg></basic_info>
