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<basic_info><convergence_info><converged_encut>500</converged_encut><converged_kpoint_length>15</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40'</kp_values><kp_based_energies>'5.74953425,3.93419245,3.9332168,3.93313185,3.93312855,3.93313129,3.93313075,3.93312984'</kp_based_energies><encut_values>'500,600,650,700,750,800'</encut_values><encut_based_energies>'3.93378462,3.93442784,3.93455093,3.9345434,3.93458075,3.93458313'</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/Elements-bulkk/mp-567365_bulk_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-567365'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Elements-bulkk/mp-567365_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>"25.90320574773523,25.90339826385309,25.903658982399836,27.545966909911638,29.402386531098642,29.402557837438838,29.402789832688747,38.17066254492091,38.170798629760974,38.17098292604169,45.6851677641802,45.68564530888397,45.685997925353426,49.873783679382946,49.87389366940608,49.87404262637778,54.18000853350722,54.180429925050056,54.18074107908934,55.26418142659595,55.264590783545415,55.265145164118934,56.86863976961178,69.935756101334,69.93611424252339,69.9365992645621,74.43116420459366,74.43142611849049,74.43175537857587,74.43237199484165,74.43245381288503,74.43280851525401,75.80865561751577,75.80900806336588,75.80926830899602,149.60143781724483,149.60409719044932,149.6076990610803,159.58660876620988,159.58781441254771,159.59183416231045,159.59467339557511,159.59689957677935,159.59853316396578"</two_thetas><d_hkls>"3.439642641322316,3.439617514532384,3.4395834867087136,3.238132245320899,3.0377721035213425,3.037754794853178,3.0377313545469233,2.357726815419702,2.3577187229700174,2.357707763662534,1.9858803180782234,1.9858606716236753,1.9858461650577481,1.8284721879390788,1.8284684133860882,1.8284633016228657,1.692880136503162,1.692867966088872,1.6928589796245905,1.6622095173717524,1.6621981747190473,1.662182813964922,1.6190661226604495,1.3451352217633508,1.3451292106252029,1.3451210699913114,1.2746361902321952,1.2746323542213673,1.2746275318953508,1.2746185010921802,1.2746173028185588,1.2746121080262123,1.2548653430583614,1.2548603860435121,1.2548567258219245,0.798864450913032,0.7988594143188724,0.798852593513514,0.783316049307503,0.7833145654860703,0.7833096189388364,0.7833061257076338,0.7833033870989594,0.7833013776891877"</d_hkls><intensities>"1.8734249501433142,1.8733892092622448,1.8733815826076035,6.390159578711012,8.06856079772472,8.068435406235306,8.068207059275485,1.3039461257813107,1.3039327419131368,1.3039429974651118,1.5361572829612846,1.5361090117566616,1.5360733698327353,1.7663398040207157,1.7663279145543254,1.7662989981602262,1.8269438849877262,1.8269001689298336,1.826867890078598,1.2891439779383183,1.2891145811713578,1.2890934763979176,0.7869521124795353,0.633124947942417,0.6331156321017368,0.6331122028322519,0.5320219432437674,0.5320168869235686,0.5320143904000091,0.5319909077221183,0.5320009075590212,0.5319824814214055,0.6754773127038906,0.6754690342877118,0.6754629216586242,0.5743393336827661,0.5743882905426989,0.5744379410519352,0.8503346565007727,0.8503845029267857,0.8505630805969236,0.850649679204756,0.8507726568152133,0.8508094025343113"</intensities></XRD><id>JVASP-25213</id><download_files>"FD-ELAST,JVASP-25213.zip,https://ndownloader.figshare.com/files/23048738;DFPT,JVASP-25213.zip,https://ndownloader.figshare.com/files/22949234;OPT-LOPTICS,JVASP-25213.zip,https://ndownloader.figshare.com/files/24278030;OPT-Bandst,JVASP-25213.zip,https://ndownloader.figshare.com/files/23834819;TBMBJ,JVASP-25213.zip,https://ndownloader.figshare.com/files/23635607;DFT-SCF,JVASP-25213.zip,https://ndownloader.figshare.com/files/23289620;WANN,JVASP-25213.zip,https://ndownloader.figshare.com/files/23107760;"</download_files><tmp_id>"JVASP-25213"</tmp_id><formula>Kr</formula><tmp_formula>"Kr"</tmp_formula><elements>Kr</elements><tmp_elements>"Kr"</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>1.9222</relaxed_energy><spacegroup_number>194</spacegroup_number><point_group_symbol>6/mmm</point_group_symbol><spg_space_group_symbol>P6_3/mmc</spg_space_group_symbol><crys_system>hexagonal</crys_system><a_conv>3.97</a_conv><b_conv>3.97</b_conv><c_conv>6.48</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>120.0</gamma_conv><a_prim>3.97</a_prim><b_prim>3.97</b_prim><c_prim>6.48</c_prim><alpha_prim>90.0</alpha_prim><beta_prim>90.0</beta_prim><gamma_prim>120.0</gamma_prim><prim_natoms>2</prim_natoms><conv_natoms>2</conv_natoms><density>3.145</density><magnetization>"Kr,-0.000,-0.000,0.000,0.0,-0.000;Kr,-0.000,-0.000,0.000,0.0,-0.000"</magnetization><total_charge>"Kr,1.933,4.596,0.000,0.0,6.529;Kr,1.933,4.596,0.000,0.0,6.529"</total_charge><volume>88.477</volume><packing_fr>0.095</packing_fr><xyz>"36\n5.95767 -10.31898 0.0 5.95767 10.31898 0.0 0.0 0.0 12.95258\nKr -3.9718 1.1466 1.6191\nKr -3.9718 1.1466 8.0954\nKr -1.9859 4.5862 1.6191\nKr -1.9859 4.5862 8.0954\nKr -0.0 8.0259 1.6191\nKr -0.0 8.0259 8.0954\nKr -1.9859 -2.2931 1.6191\nKr -1.9859 -2.2931 8.0954\nKr -0.0 1.1466 1.6191\nKr -0.0 1.1466 8.0954\nKr 1.9859 4.5862 1.6191\nKr 1.9859 4.5862 8.0954\nKr -0.0 -5.7328 1.6191\nKr -0.0 -5.7328 8.0954\nKr 1.9859 -2.2931 1.6191\nKr 1.9859 -2.2931 8.0954\nKr 3.9718 1.1466 1.6191\nKr 3.9718 1.1466 8.0954\nKr -3.9718 -1.1466 4.8572\nKr -3.9718 -1.1466 11.3335\nKr -1.9859 2.2931 4.8572\nKr -1.9859 2.2931 11.3335\nKr 0.0 5.7328 4.8572\nKr 0.0 5.7328 11.3335\nKr -1.9859 -4.5862 4.8572\nKr -1.9859 -4.5862 11.3335\nKr 0.0 -1.1466 4.8572\nKr 0.0 -1.1466 11.3335\nKr 1.9859 2.2931 4.8572\nKr 1.9859 2.2931 11.3335\nKr -0.0 -8.0259 4.8572\nKr -0.0 -8.0259 11.3335\nKr 1.9859 -4.5862 4.8572\nKr 1.9859 -4.5862 11.3335\nKr 3.9718 -1.1466 4.8572\nKr 3.9718 -1.1466 11.3335\n"</xyz><poscar_conv>"Kr36\n1.0\n5.95767 -10.31898 0.0\n5.95767 10.31898 0.0\n0.0 0.0 12.95258\nKr\n36\nCartesian\n1.9858899999999997 1.146553333333333 1.6190725\n3.97178 2.2931066666666666 4.8572175\n3.97178 2.2931066666666666 11.3335075\n5.95767 5.732766666666667 4.8572175\n5.95767 5.732766666666667 11.3335075\n3.97178 -4.586213333333333 4.8572175\n3.97178 -4.586213333333333 11.3335075\n1.9858900000000002 -1.1465533333333335 11.3335075\n5.95767 -1.1465533333333338 4.8572175\n7.943560000000001 2.2931066666666657 4.8572175\n7.943560000000001 2.2931066666666657 11.3335075\n5.95767 -8.025873333333333 4.8572175\n5.95767 -8.025873333333333 11.3335075\n7.943560000000001 -4.586213333333333 4.8572175\n7.943560000000001 -4.586213333333333 11.3335075\n5.95767 -1.1465533333333338 11.3335075\n1.9858900000000002 -1.1465533333333335 4.8572175\n9.92945 1.1465533333333326 8.0953625\n9.92945 1.1465533333333326 1.6190725\n1.9858899999999997 1.146553333333333 8.0953625\n3.97178 4.586213333333333 1.6190725\n3.97178 4.586213333333333 8.0953625\n5.957669999999999 8.025873333333333 1.6190725\n5.957669999999999 8.025873333333333 8.0953625\n3.97178 -2.2931066666666666 1.6190725\n3.97178 -2.2931066666666666 8.0953625\n5.957669999999999 1.1465533333333329 1.6190725\n5.957669999999999 1.1465533333333329 8.0953625\n7.94356 4.586213333333332 1.6190725\n7.94356 4.586213333333332 8.0953625\n5.957669999999999 -5.732766666666667 1.6190725\n5.957669999999999 -5.732766666666667 8.0953625\n7.94356 -2.2931066666666666 1.6190725\n7.94356 -2.2931066666666666 8.0953625\n9.92945 -1.146553333333334 4.8572175\n9.92945 -1.146553333333334 11.3335075\n"</poscar_conv><contcar>"Kr2\n1.0\n3.9717845999564085 5.95413282e-08 -0.0\n-1.9858926976722728 3.439666672497162 0.0\n0.0 0.0 6.476293324456603\nKr\n2\nCartesian\n-1.985889980968807e-06 2.293114479889989 1.6190725\n1.9858919858899806 1.146555520110011 4.8572175\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_Kr\n_symmetry_space_group_name_H-M  'P6_3/mmc'\n_cell_length_a       3.97178\n_cell_length_b       3.97179\n_cell_length_c       6.47629\n_cell_angle_alpha    90\n_cell_angle_beta     90\n_cell_angle_gamma    120\n\n_symmetry_Int_Tables_number  194\n_chemical_formula_structural  Kr\n_chemical_formula_sum  Kr2\n_cell_volume  88.47662756100294\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 Kr  Kr1  1  0.33333  0.66667  0.25000  1\n Kr  Kr2  1  0.66667  0.33333  0.75000  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<main_boltz><boltztrap_info><pseeb>'496.99,496.99,440.87'</pseeb><pcond>'5118.07,5118.06,4216.54'</pcond><ppf>'1264.14,1264.14,819.57'</ppf><pkappa>'80348645961671.17,80348516038328.86,52024765000000.0'</pkappa><nseeb>'-94.16,-94.16,-106.01'</nseeb><ncond>'59411.24,59411.14,104345.36'</ncond><npf>'526.8,526.79,1172.64'</npf><nkappa>'111030980523588.9,111030799476411.14,197201170000000.0'</nkappa></boltztrap_info></main_boltz>
<main_lepsilon_info></main_lepsilon_info>
<main_spillage_info></main_spillage_info>
<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>
