{"meta":{"api_version":"1.1.0","query":{"representation":"v1/structures"},"more_data_available":true,"provider":{"name":"NIST-JARVIS","description":"JARVIS-DFT dataset for 3D and 2D materials.","prefix":"jarvis","homepage":"https://jarvis.nist.gov/jarvisdft"},"data_returned":213},"links":{"base_url":{"href":"https://jarvis.nist.gov/optimade/jarvisdft","meta":{"_jarvis_version":"1.0"}},"next":"https://jarvis.nist.gov/optimade/jarvisdft/v1/structures/?filter=elements+HAS+ANY+C%2CSi%2CGe%2CSn%2CPb+AND+nelements%3D2&page=2","previous":null},"data":[{"id":"dft_2d_JVASP-28268","type":"structures","attributes":{"nsites":2,"search":"Ge-Te","species":[{"mass":null,"name":"Ge","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Ge"]},{"mass":null,"name":"Te","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Te"]}],"elements":["Ge","Te"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-28268","_jarvis_nat":2,"_jarvis_spg":"156","_jarvis_typ":"SingleLayer","_jarvis_crys":"trigonal","_jarvis_epsx":-99999,"_jarvis_epsy":-99999,"_jarvis_epsz":-99999,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":0.0,"_jarvis_encut":2700,"_jarvis_mepsx":-99999,"_jarvis_mepsy":-99999,"_jarvis_mepsz":-99999,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Ge-Te","_jarvis_source":"dft_2d","_jarvis_density":1.16,"_jarvis_formula":"GeTe","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":-99999,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.9253531529932717,-0.0002440641362202,0.0],[-1.9628883572784235,3.3995121763473426,0.0],[0.0,0.0,21.478663]],"_jarvis_spillage":0.025,"species_at_sites":["Ge","Te"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":["STM,JVASP-28268_Positive.zip,https://ndownloader.figshare.com/files/24960524","STM,JVASP-28268_Negative.zip,https://ndownloader.figshare.com/files/25034591","DFT-SCF,JVASP-28268.zip,https://ndownloader.figshare.com/files/23308205","WANN,JVASP-28268.zip,https://ndownloader.figshare.com/files/23093870"],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-28268","_jarvis_maxdiff_bz":0.0032,"_jarvis_spg_number":"156","_jarvis_spg_symbol":"P3m1","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":-99999,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":0.0019,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":-99999,"_jarvis_elastic_tensor":-99999,"_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":-99999,"_jarvis_shear_modulus_gv":-99999,"cartesian_site_positions":[[1.9624580997759358,3.3992741052282507,9.862300371531488],[-0.00014339585591800912,2.2662570280217365,11.616359628468519]],"chemical_formula_reduced":"GeTe","_jarvis_optb88vdw_bandgap":1.401,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":543.47,"_jarvis_kpoint_length_unit":30,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"GeTe","_jarvis_optb88vdw_total_energy":-0.70727,"_jarvis_formation_energy_peratom":0.43312,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_2d_JVASP-77598","type":"structures","attributes":{"nsites":2,"search":"Pb-Te","species":[{"mass":null,"name":"Pb","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Pb"]},{"mass":null,"name":"Te","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Te"]}],"elements":["Pb","Te"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-77598","_jarvis_nat":2,"_jarvis_spg":"156","_jarvis_typ":"SingleLayer","_jarvis_crys":"trigonal","_jarvis_epsx":4.5556,"_jarvis_epsy":4.5556,"_jarvis_epsz":2.9817,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":0.0,"_jarvis_encut":500,"_jarvis_mepsx":-99999,"_jarvis_mepsy":-99999,"_jarvis_mepsz":-99999,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Pb-Te","_jarvis_source":"dft_2d","_jarvis_density":1.629,"_jarvis_formula":"TePb","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":-99999,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[4.278732892885017,-1.99692709579e-05,0.0],[-2.1393837507008118,3.7054488390375346,0.000129],[-3.8012473e-09,0.000813978220567,21.529288]],"_jarvis_spillage":-99999,"species_at_sites":["Pb","Te"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":["OPT-LOPTICS,JVASP-77598.zip,https://ndownloader.figshare.com/files/25245983","DFT-SCF,JVASP-77598.zip,https://ndownloader.figshare.com/files/23505422"],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-77598","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"156","_jarvis_spg_symbol":"P3m1","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":-99999,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":-99999,"_jarvis_elastic_tensor":-99999,"_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":-99999,"_jarvis_shear_modulus_gv":-99999,"cartesian_site_positions":[[2.139373482758262,3.70572203114945,11.63230594324545],[-3.3482208276360116e-05,2.470676186920568,9.91715837048464]],"chemical_formula_reduced":"PbTe","_jarvis_optb88vdw_bandgap":1.586,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":35,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"TePb","_jarvis_optb88vdw_total_energy":-0.8193,"_jarvis_formation_energy_peratom":-0.04667,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-102319","type":"structures","attributes":{"nsites":2,"search":"Pb-Tl","species":[{"mass":null,"name":"Pb","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Pb"]},{"mass":null,"name":"Tl","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Tl"]}],"elements":["Pb","Tl"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-102319","_jarvis_nat":2,"_jarvis_spg":"166","_jarvis_typ":"bulk","_jarvis_crys":"trigonal","_jarvis_epsx":40.3736,"_jarvis_epsy":40.4303,"_jarvis_epsz":39.475,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":0.0,"_jarvis_encut":500,"_jarvis_mepsx":54.4121,"_jarvis_mepsy":49.6725,"_jarvis_mepsz":42.7349,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Pb-Tl","_jarvis_source":"dft_3d","_jarvis_density":11.002,"_jarvis_formula":"TlPb","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":-99999,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.379615839178229,-0.004314287841245,5.057065389091942],[1.5310720221075704,3.012912261686918,5.057065389091942],[-0.0070418520142064,-0.0043142839252901,6.082406258571003]],"_jarvis_spillage":-99999,"species_at_sites":["Pb","Tl"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-102319","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"166","_jarvis_spg_symbol":"R-3m","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":0.0,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"3D-bulk","_jarvis_elastic_tensor":-99999,"_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":-99999,"_jarvis_shear_modulus_gv":-99999,"cartesian_site_positions":[[0.0,0.0,0.0],[2.451825,1.5021450000000003,8.098275000000001]],"chemical_formula_reduced":"PbTl","_jarvis_optb88vdw_bandgap":0.0,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":45,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"TlPb","_jarvis_optb88vdw_total_energy":0.24391,"_jarvis_formation_energy_peratom":-0.01756,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-104933","type":"structures","attributes":{"nsites":2,"search":"Pb-Sb","species":[{"mass":null,"name":"Pb","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Pb"]},{"mass":null,"name":"Sb","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Sb"]}],"elements":["Pb","Sb"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-104933","_jarvis_nat":2,"_jarvis_spg":"65","_jarvis_typ":"bulk","_jarvis_crys":"orthorhombic","_jarvis_epsx":47.6335,"_jarvis_epsy":49.5726,"_jarvis_epsz":61.8662,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":0.0981,"_jarvis_encut":500,"_jarvis_mepsx":48.4727,"_jarvis_mepsy":50.3239,"_jarvis_mepsz":62.8997,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Pb-Sb","_jarvis_source":"dft_3d","_jarvis_density":9.097,"_jarvis_formula":"SbPb","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.41,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.378036216154291,0.0127173004708444,2e-16],[-0.832734450008122,3.2738118063124726,2e-16],[0.0,0.0,5.4244695522422415]],"_jarvis_spillage":-99999,"species_at_sites":["Pb","Sb"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-104933","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"65","_jarvis_spg_symbol":"Cmmm","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":0.0,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"3D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":47.96,"_jarvis_shear_modulus_gv":11.71,"cartesian_site_positions":[[0.0,0.0,0.0],[1.2726549999999999,1.643265,2.712235]],"chemical_formula_reduced":"PbSb","_jarvis_optb88vdw_bandgap":0.0,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":65,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"SbPb","_jarvis_optb88vdw_total_energy":-1.13943,"_jarvis_formation_energy_peratom":0.09809,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-105410","type":"structures","attributes":{"nsites":2,"search":"Ge-Si","species":[{"mass":null,"name":"Ge","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Ge"]},{"mass":null,"name":"Si","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Si"]}],"elements":["Ge","Si"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-105410","_jarvis_nat":2,"_jarvis_spg":"216","_jarvis_typ":"bulk","_jarvis_crys":"cubic","_jarvis_epsx":16.2133,"_jarvis_epsy":16.2133,"_jarvis_epsz":16.2133,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":32.51,"_jarvis_ehull":0.0228,"_jarvis_encut":500,"_jarvis_mepsx":12.3573,"_jarvis_mepsy":12.3334,"_jarvis_mepsz":12.5098,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Ge-Si","_jarvis_source":"dft_3d","_jarvis_density":3.825,"_jarvis_formula":"SiGe","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.2,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.4247492813810294,0.0,1.9772799195123152],[1.1415830937936766,3.2288845876377086,1.9772799195123152],[0.0,0.0,3.9545598390246295]],"_jarvis_spillage":-99999,"species_at_sites":["Ge","Si"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-105410","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"216","_jarvis_spg_symbol":"F-43m","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":1.073,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"3D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":74.47,"_jarvis_shear_modulus_gv":56.54,"cartesian_site_positions":[[1.1415825,0.80722,1.97728],[0.0,0.0,0.0]],"chemical_formula_reduced":"GeSi","_jarvis_optb88vdw_bandgap":0.694,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":40,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"SiGe","_jarvis_optb88vdw_total_energy":-2.60761,"_jarvis_formation_energy_peratom":0.01025,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-107556","type":"structures","attributes":{"nsites":2,"search":"Ge-Sb","species":[{"mass":null,"name":"Ge","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Ge"]},{"mass":null,"name":"Sb","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Sb"]}],"elements":["Ge","Sb"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-107556","_jarvis_nat":2,"_jarvis_spg":"216","_jarvis_typ":"bulk","_jarvis_crys":"cubic","_jarvis_epsx":19.4799,"_jarvis_epsy":19.4799,"_jarvis_epsz":19.4799,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":0.2851,"_jarvis_encut":500,"_jarvis_mepsx":20.3739,"_jarvis_mepsy":20.7191,"_jarvis_mepsz":20.8074,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Ge-Sb","_jarvis_source":"dft_3d","_jarvis_density":4.828,"_jarvis_formula":"GeSb","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.84,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.9453065811913217,0.0,2.2778238166864124],[1.3151021937304408,3.719670716560397,2.2778238166864124],[0.0,0.0,4.555647633372824]],"_jarvis_spillage":-99999,"species_at_sites":["Ge","Sb"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107556","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"216","_jarvis_spg_symbol":"F-43m","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":0.0,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"3D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":32.61,"_jarvis_shear_modulus_gv":-24.91,"cartesian_site_positions":[[1.3151025,0.9299175,2.2778225],[0.0,0.0,0.0]],"chemical_formula_reduced":"GeSb","_jarvis_optb88vdw_bandgap":0.0,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":25,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"GeSb","_jarvis_optb88vdw_total_energy":-1.3202,"_jarvis_formation_energy_peratom":0.28509,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-107879","type":"structures","attributes":{"nsites":2,"search":"Ge-Te","species":[{"mass":null,"name":"Ge","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Ge"]},{"mass":null,"name":"Te","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Te"]}],"elements":["Ge","Te"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-107879","_jarvis_nat":2,"_jarvis_spg":"160","_jarvis_typ":"bulk","_jarvis_crys":"trigonal","_jarvis_epsx":19.053,"_jarvis_epsy":19.8756,"_jarvis_epsz":17.4317,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":24.24,"_jarvis_ehull":0.1211,"_jarvis_encut":500,"_jarvis_mepsx":16.3878,"_jarvis_mepsy":17.0719,"_jarvis_mepsz":15.0901,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Ge-Te","_jarvis_source":"dft_3d","_jarvis_density":5.142,"_jarvis_formula":"GeTe","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.6,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.9910400681435028,-0.0410578220637916,0.9548689025891969],[0.7439493399584467,3.921304113411111,0.954868902589197],[-0.0501020657659084,-0.0410578225464153,4.103372230544241]],"_jarvis_spillage":-99999,"species_at_sites":["Ge","Te"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107879","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"160","_jarvis_spg_symbol":"R3m","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":0.704,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"3D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":27.74,"_jarvis_shear_modulus_gv":9.11,"cartesian_site_positions":[[0.7604452107186918,0.6231706708347448,0.9760401420358213],[3.9244447892813064,3.216009329165254,5.037069857964179]],"chemical_formula_reduced":"GeTe","_jarvis_optb88vdw_bandgap":0.635,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":30,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"GeTe","_jarvis_optb88vdw_total_energy":-1.12963,"_jarvis_formation_energy_peratom":0.01077,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-1103","type":"structures","attributes":{"nsites":2,"search":"Pb-Te","species":[{"mass":null,"name":"Pb","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Pb"]},{"mass":null,"name":"Te","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Te"]}],"elements":["Pb","Te"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-1103","_jarvis_nat":2,"_jarvis_spg":"225","_jarvis_typ":"bulk","_jarvis_crys":"cubic","_jarvis_epsx":26.3992,"_jarvis_epsy":26.3992,"_jarvis_epsz":26.3992,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"182660,648581,182662,648583,648584,648585,648586,648587,648588,648589,648590,648591,648592,648593,604178,648595,648596,648597,38295,648600,648603,648605,648606,648607,648608,648612,648613,648614,648615,648616,648617,600843,600522,602956,96506,648599,182661,648594,153711,96500,96504,96505,63098,63099","_jarvis_slme":33.63,"_jarvis_ehull":0.0126,"_jarvis_encut":500,"_jarvis_mepsx":19.9888,"_jarvis_mepsy":19.9888,"_jarvis_mepsz":19.9888,"_jarvis_modes":[-0.24,24.85],"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Pb-Te","_jarvis_source":"dft_3d","_jarvis_density":7.936,"_jarvis_formula":"TePb","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.24,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[4.007212233577286,0.0,2.3135651341461307],[1.335737411192429,3.7780360246400213,2.3135651341461307],[0.0,0.0,4.6271302682922615]],"_jarvis_spillage":-99999,"species_at_sites":["Pb","Te"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1103","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"225","_jarvis_spg_symbol":"Fm-3m","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":1.88,"_jarvis_mbj_bandgap":1.405,"_jarvis_min_ir_mode":1.87,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":0.17,"_jarvis_avg_hole_mass":0.19000000000000003,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"3D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":41.3,"_jarvis_shear_modulus_gv":31.56,"cartesian_site_positions":[[2.671475,1.88902,4.627135],[0.0,0.0,0.0]],"chemical_formula_reduced":"PbTe","_jarvis_optb88vdw_bandgap":1.119,"_jarvis_dfpt_piezo_max_dij":0.0,"_jarvis_dfpt_piezo_max_eij":0.0,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":25,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"TePb","_jarvis_optb88vdw_total_energy":-1.18961,"_jarvis_formation_energy_peratom":-0.41698,"_jarvis_dfpt_piezo_max_dielectric":498.58538453,"_jarvis_dfpt_piezo_max_dielectric_ionic":468.44529181,"_jarvis_dfpt_piezo_max_dielectric_electronic":30.14009272}},{"id":"dft_3d_JVASP-1112","type":"structures","attributes":{"nsites":2,"search":"Pb-S","species":[{"mass":null,"name":"Pb","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Pb"]},{"mass":null,"name":"S","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["S"]}],"elements":["Pb","S"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-1112","_jarvis_nat":2,"_jarvis_spg":"225","_jarvis_typ":"bulk","_jarvis_crys":"cubic","_jarvis_epsx":16.267,"_jarvis_epsy":16.267,"_jarvis_epsz":16.267,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"648449,648450,648452,648453,38293,657560,169770,53932,600243,601032,63095,601051,62190,62191,62192,62193,648434,648435,648436,648437,648439,648440,648441,648442,648443,648444,603902,648447","_jarvis_slme":33.38,"_jarvis_ehull":0.0164,"_jarvis_encut":500,"_jarvis_mepsx":9.5029,"_jarvis_mepsy":9.5042,"_jarvis_mepsz":9.4982,"_jarvis_modes":[-0.46,62.54],"_jarvis_ncond":111895.55,"_jarvis_pcond":110327.42666666668,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":266441653333333.34,"_jarvis_pkappa":297838570000000.06,"_jarvis_search":"-Pb-S","_jarvis_source":"dft_3d","_jarvis_density":7.414,"_jarvis_formula":"PbS","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.27,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.664949857803959,0.0,2.115959799059322],[1.2216499526013196,3.455347949704644,2.115959799059322],[0.0,0.0,4.231919598118644]],"_jarvis_spillage":-99999,"species_at_sites":["Pb","S"],"_jarvis_n-Seebeck":-133.82,"_jarvis_p-Seebeck":143.59,"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1112","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"225","_jarvis_spg_symbol":"Fm-3m","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":2.87,"_jarvis_mbj_bandgap":1.298,"_jarvis_min_ir_mode":2.87,"_jarvis_n-powerfact":2003.8666666666666,"_jarvis_p-powerfact":2274.64,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":0.19000000000000003,"_jarvis_avg_hole_mass":0.18000000000000002,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"3D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":56.93,"_jarvis_shear_modulus_gv":36.26,"cartesian_site_positions":[[0.0,0.0,0.0],[2.4433,1.727675,4.23192]],"chemical_formula_reduced":"PbS","_jarvis_optb88vdw_bandgap":0.564,"_jarvis_dfpt_piezo_max_dij":0.0,"_jarvis_dfpt_piezo_max_eij":0.0,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":55,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"PbS","_jarvis_optb88vdw_total_energy":-2.05661,"_jarvis_formation_energy_peratom":-0.63952,"_jarvis_dfpt_piezo_max_dielectric":160.52651231000002,"_jarvis_dfpt_piezo_max_dielectric_ionic":144.69671044,"_jarvis_dfpt_piezo_max_dielectric_electronic":15.82980187}},{"id":"dft_3d_JVASP-1115","type":"structures","attributes":{"nsites":2,"search":"Pb-Se","species":[{"mass":null,"name":"Pb","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Pb"]},{"mass":null,"name":"Se","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Se"]}],"elements":["Pb","Se"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-1115","_jarvis_nat":2,"_jarvis_spg":"225","_jarvis_typ":"bulk","_jarvis_crys":"cubic","_jarvis_epsx":20.4369,"_jarvis_epsy":20.4369,"_jarvis_epsz":20.4369,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"38294,600599,657561,600730,53933,600252,648512,648513,648515,648516,648517,648518,648519,648520,648521,648522,648524,648525,648527,648528,76644,603893,63096,63097","_jarvis_slme":31.61,"_jarvis_ehull":0.0006,"_jarvis_encut":500,"_jarvis_mepsx":14.0348,"_jarvis_mepsy":14.0348,"_jarvis_mepsz":14.0349,"_jarvis_modes":[-0.17,42.48],"_jarvis_ncond":131251.84666666668,"_jarvis_pcond":116993.88666666666,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":276022963333333.38,"_jarvis_pkappa":377482406666666.7,"_jarvis_search":"-Pb-Se","_jarvis_source":"dft_3d","_jarvis_density":8.008,"_jarvis_formula":"PbSe","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.26,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.791486470194518,2.0084472e-09,2.1890157103491887],[1.2638284938520037,3.574647321523687,2.1890157103491887],[0.0,0.0,4.3780314206983775]],"_jarvis_spillage":2.004,"species_at_sites":["Pb","Se"],"_jarvis_n-Seebeck":-112.55,"_jarvis_p-Seebeck":153.37,"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1115","_jarvis_maxdiff_bz":0.2986,"_jarvis_spg_number":"225","_jarvis_spg_symbol":"Fm-3m","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":1.55,"_jarvis_mbj_bandgap":0.962,"_jarvis_min_ir_mode":1.55,"_jarvis_n-powerfact":1662.5966666666664,"_jarvis_p-powerfact":2752.0399999999995,"_jarvis_maxdiff_mesh":0.3057,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":0.14,"_jarvis_avg_hole_mass":0.15,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"3D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":50.4,"_jarvis_shear_modulus_gv":33.48,"cartesian_site_positions":[[0.0,0.0,0.0],[2.52766,1.787325,4.378035000000001]],"chemical_formula_reduced":"PbSe","_jarvis_optb88vdw_bandgap":0.513,"_jarvis_dfpt_piezo_max_dij":0.0,"_jarvis_dfpt_piezo_max_eij":0.0,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":35,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"PbSe","_jarvis_optb88vdw_total_energy":-1.68619,"_jarvis_formation_energy_peratom":-0.59492,"_jarvis_dfpt_piezo_max_dielectric":175.89550591000003,"_jarvis_dfpt_piezo_max_dielectric_ionic":153.76317675,"_jarvis_dfpt_piezo_max_dielectric_electronic":22.13232916}},{"id":"dft_3d_JVASP-115013","type":"structures","attributes":{"nsites":2,"search":"Ge-N","species":[{"mass":null,"name":"Ge","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Ge"]},{"mass":null,"name":"N","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["N"]}],"elements":["Ge","N"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-115013","_jarvis_nat":2,"_jarvis_spg":"8","_jarvis_typ":"bulk","_jarvis_crys":"monoclinic","_jarvis_epsx":8.4352,"_jarvis_epsy":7.3722,"_jarvis_epsz":7.4003,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":0.4396,"_jarvis_encut":500,"_jarvis_mepsx":7.3501,"_jarvis_mepsy":6.2599,"_jarvis_mepsz":6.369,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Ge-N","_jarvis_source":"dft_3d","_jarvis_density":5.607,"_jarvis_formula":"GeN","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.37,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.0743549097263694,-0.2864269557384544,-0.1528589425751881],[1.2693199594983222,-2.9180265991596004,-0.26783706574883],[-0.3859816737211741,-2.4664351350235316,-3.1448979650626865]],"_jarvis_spillage":-99999,"species_at_sites":["Ge","N"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-115013","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"8","_jarvis_spg_symbol":"Cm","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":0.0,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"3D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":105.04,"_jarvis_shear_modulus_gv":22.71,"cartesian_site_positions":[[3.832409087228895,-5.395517739705613,-3.305648896545954],[0.9750233400744353,-3.313895904331075,-2.150349848923055]],"chemical_formula_reduced":"GeN","_jarvis_optb88vdw_bandgap":0.0,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":45,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"GeN","_jarvis_optb88vdw_total_energy":-3.60349,"_jarvis_formation_energy_peratom":0.36069,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-115381","type":"structures","attributes":{"nsites":2,"search":"Pb-S","species":[{"mass":null,"name":"Pb","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Pb"]},{"mass":null,"name":"S","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["S"]}],"elements":["Pb","S"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-115381","_jarvis_nat":2,"_jarvis_spg":"99","_jarvis_typ":"bulk","_jarvis_crys":"tetragonal","_jarvis_epsx":1.3301,"_jarvis_epsy":1.3301,"_jarvis_epsz":3.306,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":1.6761,"_jarvis_encut":500,"_jarvis_mepsx":-99999,"_jarvis_mepsy":-99999,"_jarvis_mepsz":-99999,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Pb-S","_jarvis_source":"dft_3d","_jarvis_density":0.684,"_jarvis_formula":"PbS","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":-99999,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[7.408481486,0.0,0.0],[0.0,7.408481486,0.0],[0.0,0.0,10.58354498]],"_jarvis_spillage":-99999,"species_at_sites":["Pb","S"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-115381","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"99","_jarvis_spg_symbol":"P4mm","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":-99999,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"0D-bulk","_jarvis_elastic_tensor":-99999,"_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":-99999,"_jarvis_shear_modulus_gv":-99999,"cartesian_site_positions":[[0.0,0.0,9.257267992249028],[0.0,0.0,1.32627200775097]],"chemical_formula_reduced":"PbS","_jarvis_optb88vdw_bandgap":1.679,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":30,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"PbS","_jarvis_optb88vdw_total_energy":-0.40539,"_jarvis_formation_energy_peratom":1.02018,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-115391","type":"structures","attributes":{"nsites":2,"search":"Pb-S","species":[{"mass":null,"name":"Pb","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Pb"]},{"mass":null,"name":"S","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["S"]}],"elements":["Pb","S"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-115391","_jarvis_nat":2,"_jarvis_spg":"225","_jarvis_typ":"bulk","_jarvis_crys":"cubic","_jarvis_epsx":16.275,"_jarvis_epsy":16.2105,"_jarvis_epsz":17.4875,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":32.07,"_jarvis_ehull":0.0132,"_jarvis_encut":500,"_jarvis_mepsx":11.2711,"_jarvis_mepsy":11.2619,"_jarvis_mepsz":11.4081,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Pb-S","_jarvis_source":"dft_3d","_jarvis_density":7.392,"_jarvis_formula":"PbS","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.34,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[4.116380966878377,0.8700591264129036,0.4953686881319633],[-1.3441426507429526,-4.01569485682912,0.1113264576789698],[-1.8322284630440417,0.5083668549813775,-3.7851281196131032]],"_jarvis_spillage":-99999,"species_at_sites":["Pb","S"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-115391","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"225","_jarvis_spg_symbol":"Fm-3m","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":1.027,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"3D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":53.63,"_jarvis_shear_modulus_gv":32.7,"cartesian_site_positions":[[1.3957340427764513,-2.7107204188485166,0.15361757872501433],[1.150501547645788,-0.44831712460754347,-1.7931368602133473]],"chemical_formula_reduced":"PbS","_jarvis_optb88vdw_bandgap":0.502,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":25,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"PbS","_jarvis_optb88vdw_total_energy":-2.0683,"_jarvis_formation_energy_peratom":-0.64273,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-1157","type":"structures","attributes":{"nsites":2,"search":"Ge-Te","species":[{"mass":null,"name":"Ge","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Ge"]},{"mass":null,"name":"Te","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Te"]}],"elements":["Ge","Te"],"nelements":2,"_jarvis_efg":[["Ge","a","1.651","-2.044","-5.239","-2.044","3.152","-3.661","-5.239","-3.661","-4.803"],["Te","a","7.557","-9.344","-23.953","-9.344","14.406","-16.734","-23.953","-16.734","-21.963"]],"_jarvis_jid":"JVASP-1157","_jarvis_nat":2,"_jarvis_spg":"160","_jarvis_typ":"bulk","_jarvis_crys":"trigonal","_jarvis_epsx":34.4514,"_jarvis_epsy":34.7964,"_jarvis_epsz":32.9643,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"659808,43202,159907,56038,56039,56040,56041,655497,659805,659806,659807","_jarvis_slme":26.74,"_jarvis_ehull":0.0,"_jarvis_encut":500,"_jarvis_mepsx":25.9896,"_jarvis_mepsy":26.3993,"_jarvis_mepsz":24.2298,"_jarvis_ncond":93400.43333333335,"_jarvis_pcond":93141.41666666667,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":561471323333333.3,"_jarvis_pkappa":474689686666666.75,"_jarvis_search":"-Ge-Te","_jarvis_source":"dft_3d","_jarvis_density":5.85,"_jarvis_formula":"GeTe","_jarvis_hse_gap":-99999,"_jarvis_max_efg":23.953,"_jarvis_poisson":0.22,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.7296410252280183,0.0221835904175549,2.335561870854596],[1.304177593554674,3.494256648111907,2.335561869107323],[0.0317554127966879,0.0221835895826626,4.400460828368461]],"_jarvis_spillage":-99999,"species_at_sites":["Ge","Te"],"_jarvis_n-Seebeck":-258.2866666666667,"_jarvis_p-Seebeck":250.0233333333333,"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-1157","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"160","_jarvis_spg_symbol":"R3m","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":1.71,"_jarvis_mbj_bandgap":0.824,"_jarvis_min_ir_mode":0.62,"_jarvis_n-powerfact":5932.34,"_jarvis_p-powerfact":5838.933333333333,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":0.21,"_jarvis_avg_hole_mass":0.27666666666666667,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"2D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":36.89,"_jarvis_shear_modulus_gv":27.43,"cartesian_site_positions":[[5.038300936474305,3.5195638919583048,9.022727902688302],[2.6664462435256993,1.8626771280416983,4.775145277311705]],"chemical_formula_reduced":"GeTe","_jarvis_optb88vdw_bandgap":0.746,"_jarvis_dfpt_piezo_max_dij":24.72625195863366,"_jarvis_dfpt_piezo_max_eij":0.96618,"_jarvis_exfoliation_energy":543.47,"_jarvis_kpoint_length_unit":40,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"GeTe","_jarvis_optb88vdw_total_energy":-1.25074,"_jarvis_formation_energy_peratom":-0.11035,"_jarvis_dfpt_piezo_max_dielectric":93.98678928,"_jarvis_dfpt_piezo_max_dielectric_ionic":58.46118883,"_jarvis_dfpt_piezo_max_dielectric_electronic":35.52561537}},{"id":"dft_3d_JVASP-115773","type":"structures","attributes":{"nsites":2,"search":"C-Si","species":[{"mass":null,"name":"C","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["C"]},{"mass":null,"name":"Si","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Si"]}],"elements":["C","Si"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-115773","_jarvis_nat":2,"_jarvis_spg":"123","_jarvis_typ":"bulk","_jarvis_crys":"tetragonal","_jarvis_epsx":13.4765,"_jarvis_epsy":13.4765,"_jarvis_epsz":16.3915,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":1.3112,"_jarvis_encut":500,"_jarvis_mepsx":18.6358,"_jarvis_mepsy":18.6358,"_jarvis_mepsz":12.7943,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-C-Si","_jarvis_source":"dft_3d","_jarvis_density":3.246,"_jarvis_formula":"SiC","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.25,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[2.786625761545049,0.0,0.0],[0.0,2.786625761545049,0.0],[0.0,0.0,2.6414183552207904]],"_jarvis_spillage":-99999,"species_at_sites":["C","Si"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-115773","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"123","_jarvis_spg_symbol":"P4/mmm","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":0.0,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"3D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":188.8,"_jarvis_shear_modulus_gv":132.42,"cartesian_site_positions":[[0.0,0.0,0.0],[1.3933174324619877,1.3933174324619877,0.0]],"chemical_formula_reduced":"CSi","_jarvis_optb88vdw_bandgap":0.0,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":40,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"SiC","_jarvis_optb88vdw_total_energy":-5.03205,"_jarvis_formation_energy_peratom":1.06698,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-115777","type":"structures","attributes":{"nsites":2,"search":"C-Sn","species":[{"mass":null,"name":"C","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["C"]},{"mass":null,"name":"Sn","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Sn"]}],"elements":["C","Sn"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-115777","_jarvis_nat":2,"_jarvis_spg":"187","_jarvis_typ":"bulk","_jarvis_crys":"hexagonal","_jarvis_epsx":12.9113,"_jarvis_epsy":12.9113,"_jarvis_epsz":4.511,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":1.3411,"_jarvis_encut":500,"_jarvis_mepsx":-99999,"_jarvis_mepsy":-99999,"_jarvis_mepsz":-99999,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-C-Sn","_jarvis_source":"dft_3d","_jarvis_density":4.537,"_jarvis_formula":"SnC","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.38,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.5975388569938027,0.0,0.0],[-1.7987694284969014,3.1155600412511166,0.0],[0.0,0.0,4.268379446453378]],"_jarvis_spillage":-99999,"species_at_sites":["C","Sn"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-115777","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"187","_jarvis_spg_symbol":"P-6m2","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":-99999,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"2D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":80.07,"_jarvis_shear_modulus_gv":42.3,"cartesian_site_positions":[[0.0,0.0,0.0],[-3.0592151800342056e-06,2.0770402908527816,0.0]],"chemical_formula_reduced":"CSn","_jarvis_optb88vdw_bandgap":0.0,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":40,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"SnC","_jarvis_optb88vdw_total_energy":-2.95256,"_jarvis_formation_energy_peratom":1.33952,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-115783","type":"structures","attributes":{"nsites":2,"search":"C-Ti","species":[{"mass":null,"name":"C","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["C"]},{"mass":null,"name":"Ti","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Ti"]}],"elements":["C","Ti"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-115783","_jarvis_nat":2,"_jarvis_spg":"99","_jarvis_typ":"bulk","_jarvis_crys":"tetragonal","_jarvis_epsx":1.4682,"_jarvis_epsy":1.4682,"_jarvis_epsz":2.8318,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":6.0388,"_jarvis_encut":500,"_jarvis_mepsx":-99999,"_jarvis_mepsy":-99999,"_jarvis_mepsz":-99999,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-C-Ti","_jarvis_source":"dft_3d","_jarvis_density":0.171,"_jarvis_formula":"TiC","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":-99999,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[7.408481486,0.0,0.0],[0.0,7.408481486,0.0],[0.0,0.0,10.58354498]],"_jarvis_spillage":-99999,"species_at_sites":["C","Ti"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-115783","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"99","_jarvis_spg_symbol":"P4mm","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":-99999,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.3540000000000001,"_jarvis_dimensionality":"0D-bulk","_jarvis_elastic_tensor":-99999,"_jarvis_magmom_oszicar":0.007,"_jarvis_bulk_modulus_kv":-99999,"_jarvis_shear_modulus_gv":-99999,"cartesian_site_positions":[[0.0,0.0,9.463384466646092],[0.0,0.0,1.1201555333539088]],"chemical_formula_reduced":"CTi","_jarvis_optb88vdw_bandgap":0.152,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":30,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"TiC","_jarvis_optb88vdw_total_energy":-1.44382,"_jarvis_formation_energy_peratom":5.11884,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-116351","type":"structures","attributes":{"nsites":2,"search":"Ge-Na","species":[{"mass":null,"name":"Ge","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Ge"]},{"mass":null,"name":"Na","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Na"]}],"elements":["Ge","Na"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-116351","_jarvis_nat":2,"_jarvis_spg":"187","_jarvis_typ":"bulk","_jarvis_crys":"hexagonal","_jarvis_epsx":-99999,"_jarvis_epsy":-99999,"_jarvis_epsz":-99999,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":0.4784,"_jarvis_encut":500,"_jarvis_mepsx":-99999,"_jarvis_mepsy":-99999,"_jarvis_mepsz":-99999,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-Ge-Na","_jarvis_source":"dft_3d","_jarvis_density":2.658,"_jarvis_formula":"NaGe","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.39,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[5.125561524792907,0.0,0.0],[-2.5627807623964536,4.438866489135943,0.0],[0.0,0.0,2.6258072386650437]],"_jarvis_spillage":-99999,"species_at_sites":["Ge","Na"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-116351","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"187","_jarvis_spg_symbol":"P-6m2","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":0.0,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"intercalated ion","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":19.39,"_jarvis_shear_modulus_gv":5.93,"cartesian_site_positions":[[-2.8159406113556006e-10,2.959244164969844,0.0],[0.0,0.0,0.0]],"chemical_formula_reduced":"GeNa","_jarvis_optb88vdw_bandgap":0.0,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":55,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"NaGe","_jarvis_optb88vdw_total_energy":0.21921,"_jarvis_formation_energy_peratom":0.28222,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-117899","type":"structures","attributes":{"nsites":2,"search":"C-Cl","species":[{"mass":null,"name":"C","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["C"]},{"mass":null,"name":"Cl","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["Cl"]}],"elements":["C","Cl"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-117899","_jarvis_nat":2,"_jarvis_spg":"187","_jarvis_typ":"bulk","_jarvis_crys":"hexagonal","_jarvis_epsx":13.2782,"_jarvis_epsy":13.2782,"_jarvis_epsz":2.6506,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":2.581,"_jarvis_encut":500,"_jarvis_mepsx":-99999,"_jarvis_mepsy":-99999,"_jarvis_mepsz":-99999,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-C-Cl","_jarvis_source":"dft_3d","_jarvis_density":2.146,"_jarvis_formula":"CCl","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":0.34,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.757480386187491,7.9298e-12,0.0],[-1.8787401930298953,3.2540734686737474,0.0],[0.0,0.0,3.0042764717229136]],"_jarvis_spillage":-99999,"species_at_sites":["C","Cl"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-117899","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"187","_jarvis_spg_symbol":"P-6m2","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":-99999,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"intercalated ion","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":47.94,"_jarvis_shear_modulus_gv":1.39,"cartesian_site_positions":[[0.0,0.0,0.0],[-1.1397598134023134e-10,2.1693773508705827,0.0]],"chemical_formula_reduced":"CCl","_jarvis_optb88vdw_bandgap":0.0,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":30,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"CCl","_jarvis_optb88vdw_total_energy":-1.50094,"_jarvis_formation_energy_peratom":2.57945,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}},{"id":"dft_3d_JVASP-117942","type":"structures","attributes":{"nsites":2,"search":"C-S","species":[{"mass":null,"name":"C","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["C"]},{"mass":null,"name":"S","attached":null,"nattached":null,"concentration":[1.0],"original_name":null,"chemical_symbols":["S"]}],"elements":["C","S"],"nelements":2,"_jarvis_efg":[],"_jarvis_jid":"JVASP-117942","_jarvis_nat":2,"_jarvis_spg":"187","_jarvis_typ":"bulk","_jarvis_crys":"hexagonal","_jarvis_epsx":-99999,"_jarvis_epsy":-99999,"_jarvis_epsz":-99999,"_jarvis_func":"OptB88vdW","_jarvis_icsd":"","_jarvis_slme":-99999,"_jarvis_ehull":1.9606,"_jarvis_encut":500,"_jarvis_mepsx":-99999,"_jarvis_mepsy":-99999,"_jarvis_mepsz":-99999,"_jarvis_modes":-99999,"_jarvis_ncond":-99999,"_jarvis_pcond":-99999,"last_modified":"2024-12-08T04:27:35.204822+00:00","_jarvis_nkappa":-99999,"_jarvis_pkappa":-99999,"_jarvis_search":"-C-S","_jarvis_source":"dft_3d","_jarvis_density":2.533,"_jarvis_formula":"CS","_jarvis_hse_gap":-99999,"_jarvis_max_efg":-99999,"_jarvis_poisson":-99999,"dimension_types":[1,1,1],"elements_ratios":[0.5,0.5],"lattice_vectors":[[3.24345707558166,0.0,0.0],[-1.62172853779083,2.808916223580727,0.0],[0.0,0.0,3.171200993877748]],"_jarvis_spillage":-99999,"species_at_sites":["C","S"],"_jarvis_n-Seebeck":-99999,"_jarvis_p-Seebeck":-99999,"_jarvis_raw_files":[],"_jarvis_reference":"https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-117942","_jarvis_maxdiff_bz":-99999,"_jarvis_spg_number":"187","_jarvis_spg_symbol":"P-6m2","structure_features":[],"_jarvis_Tc_supercon":-99999,"_jarvis_max_ir_mode":-99999,"_jarvis_mbj_bandgap":-99999,"_jarvis_min_ir_mode":-99999,"_jarvis_n-powerfact":-99999,"_jarvis_p-powerfact":-99999,"_jarvis_maxdiff_mesh":-99999,"nperiodic_dimensions":3,"_jarvis_avg_elec_mass":-99999,"_jarvis_avg_hole_mass":-99999,"_jarvis_magmom_outcar":0.0,"_jarvis_dimensionality":"2D-bulk","_jarvis_magmom_oszicar":0.0,"_jarvis_bulk_modulus_kv":-99999,"_jarvis_shear_modulus_gv":-99999,"cartesian_site_positions":[[0.0,0.0,0.0],[-3.1319073942544406e-06,1.8726147060924767,0.0]],"chemical_formula_reduced":"CS","_jarvis_optb88vdw_bandgap":0.0,"_jarvis_dfpt_piezo_max_dij":-99999,"_jarvis_dfpt_piezo_max_eij":-99999,"_jarvis_exfoliation_energy":-99999,"_jarvis_kpoint_length_unit":45,"chemical_formula_anonymous":"AB","chemical_formula_descriptive":"CS","_jarvis_optb88vdw_total_energy":-3.32413,"_jarvis_formation_energy_peratom":1.95037,"_jarvis_dfpt_piezo_max_dielectric":-99999,"_jarvis_dfpt_piezo_max_dielectric_ionic":-99999,"_jarvis_dfpt_piezo_max_dielectric_electronic":-99999}}]}