# systems

unique_id: c0b80dc74a9eaf682fd6e89f3d98fce7
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-fullrlx.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 42, "ngy": 42, "ngz": 42, "ngxf": 84, "ngyf": 84, "ngzf": 84, "addgrid": true, "nsw": 40, "ibrion": 1, "mdalgo": 0, "isif": 3, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 40, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [132.9, 207.2, 35.453], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.37542797, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 53d7817ee84ef82260057c43e285118c
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-fullrlx.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [6, 3, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.16666667, 0.0, 0.0], "genvec2": [0.0, 0.33333333, 0.0], "genvec3": [0.0, 0.0, 0.5], "shift": [0.5, 0.0, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 84, "nbandslow": -1, "nbandshigh": -1, "nelect": 136.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 3e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 32, "ngy": 70, "ngz": 120, "ngxf": 64, "ngyf": 140, "ngzf": 240, "addgrid": true, "nsw": 40, "ibrion": 1, "mdalgo": 0, "isif": 3, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 40, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [132.9, 207.2, 35.453], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 19.91326048, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: f96f39fcea3de0bdedf59e334f596ea9
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-fullrlx.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [4, 4, 3], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.25, 0.0, 0.0], "genvec2": [0.0, 0.25, 0.0], "genvec3": [0.0, 0.0, 0.33333333], "shift": [0.5, 0.5, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 84, "nbandslow": -1, "nbandshigh": -1, "nelect": 136.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 3e-08, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 60, "ngy": 60, "ngz": 84, "ngxf": 120, "ngyf": 120, "ngzf": 168, "addgrid": true, "nsw": 40, "ibrion": 1, "mdalgo": 0, "isif": 3, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 40, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [132.9, 207.2, 35.453], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 20.81644724, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 76b4b4446f85152030356c5de8b07324
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-fullrlx.xml.gz"}
calculator_parameters:
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unique_id: 1405a9fdb2b5188824b739ef59e929bc
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-P4mbm-fullrlx.xml.gz"}
calculator_parameters:
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unique_id: 799bdcb5e8af67d01506ef22b5b758f4
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.70.xml.gz"}
calculator_parameters:
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unique_id: eda7452684a225003fac353f18ce304f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.71.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [6, 6, 6], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.16666667, 0.0, 0.0], "genvec2": [0.0, 0.16666667, 0.0], "genvec3": [0.0, 0.0, 0.16666667], "shift": [0.5, 0.5, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 14.74238886, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 98a227fe61f14e9a6030fb538dbdc8b3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.72.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [6, 6, 6], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.16666667, 0.0, 0.0], "genvec2": [0.0, 0.16666667, 0.0], "genvec3": [0.0, 0.0, 0.16666667], "shift": [0.5, 0.5, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 14.95002814, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 3b9c57f9de5e3e26a82d6d861996387f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.73.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [6, 6, 6], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.16666667, 0.0, 0.0], "genvec2": [0.0, 0.16666667, 0.0], "genvec3": [0.0, 0.0, 0.16666667], "shift": [0.5, 0.5, 0.5]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 15.15766742, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: f9bf3830921f97f3512ac0159afdaf9b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.74.xml.gz"}
calculator_parameters:
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unique_id: ed4d7e148f3613eb2d199e77548379d3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.75.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 15.57294598, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: c1c18114d0b7f86a3a6e9384ad88ff45
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.76.xml.gz"}
calculator_parameters:
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unique_id: 3c7eb0507be9ad8fa31d9aeecbc57f8e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.77.xml.gz"}
calculator_parameters:
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unique_id: fc9ca57786009b46abcc38ffbe895f8b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.78.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 16.19586381, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: f14a01b3640b6dfde4879f2eb6f6d263
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.79.xml.gz"}
calculator_parameters:
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unique_id: c4e9276e12a054dd7d656e4b7f43894d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.80.xml.gz"}
calculator_parameters:
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unique_id: 6edd6c8be28ab844755abd8f346f4d66
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.81.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 16.81878165, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 65be20cc14212110ac689c3b673b9b7a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.82.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 17.02642093, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: ed66bf79cce3af1973d319315c956bdf
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.83.xml.gz"}
calculator_parameters:
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unique_id: 284ccde30e7b981e24b59f243d1b8266
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.84.xml.gz"}
calculator_parameters:
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unique_id: 1149939f647f8978a933e79f94b657bb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.85.xml.gz"}
calculator_parameters:
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unique_id: 6e0a9100a7dbae3113c3d99ec9a4af3f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.86.xml.gz"}
calculator_parameters:
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unique_id: 4fc5b5bc841a14879c503c1332a2d1af
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.87.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 18.06461733, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 7d8f233d04d39011c300e7fc5a89eb4e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.88.xml.gz"}
calculator_parameters:
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unique_id: 8649fffe52c5b54722878b0d31daba0c
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.89.xml.gz"}
calculator_parameters:
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unique_id: a5180ff8aa0518bafb860f485297b662
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.90.xml.gz"}
calculator_parameters:
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unique_id: 1fc116e76df3545103be5f80b2ac44f0
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.91.xml.gz"}
calculator_parameters:
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unique_id: e2f8ce307756c7ecd35f9ee4a8a28905
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.92.xml.gz"}
calculator_parameters:
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unique_id: 5ed6c132bbcc48a6cbc135ea64e860f0
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.93.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 40, "ngy": 40, "ngz": 40, "ngxf": 80, "ngyf": 80, "ngzf": 80, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 19.31045301, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 288de86d0beec89e5d2be19a25b5e13e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.94.xml.gz"}
calculator_parameters:
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unique_id: f57532fb6acafe2931cbe44cc01fba63
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.95.xml.gz"}
calculator_parameters:
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unique_id: 767b5224520b25c2e73863ea840740d5
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.96.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 42, "ngy": 42, "ngz": 42, "ngxf": 84, "ngyf": 84, "ngzf": 84, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 19.93337085, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: b72e879c5d6540f4403047cca541a2e3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.97.xml.gz"}
calculator_parameters:
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unique_id: d54cafc473624c417700b30dd846dbd8
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.98.xml.gz"}
calculator_parameters:
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unique_id: eebc109572a2128501ef0ea9c3e1cc3f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc0.99.xml.gz"}
calculator_parameters:
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unique_id: 83e1ebc32f1933ecd9b285da547980a6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.00.xml.gz"}
calculator_parameters:
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unique_id: 4228685934afe55585644d1fc9edd658
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.01.xml.gz"}
calculator_parameters:
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unique_id: 8852b4a21cbfbed05505cc54bca30128
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.02.xml.gz"}
calculator_parameters:
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unique_id: 5df0cae59ccd7fd00ff063f90ed12f79
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.03.xml.gz"}
calculator_parameters:
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unique_id: 571378531278f923569a02678ef76a68
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.04.xml.gz"}
calculator_parameters:
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unique_id: 2fdc156df483a7198f982fb86f1abf2e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.05.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 42, "ngy": 42, "ngz": 42, "ngxf": 84, "ngyf": 84, "ngzf": 84, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 21.80212437, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: fc2c9c0d5e93adc8f80c4ae517688d2a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.06.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [5, 5, 5], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.2, 0.0, 0.0], "genvec2": [0.0, 0.2, 0.0], "genvec3": [0.0, 0.0, 0.2], "shift": [0.0, 0.0, 0.0]}, "system": "unknown system", "lcompat": false, "prec": "acc", "enmax": 520.0, "enaug": 407.933, "ediff": 1e-05, "ialgo": 38, "iwavpr": 11, "nbands": 24, "nbandslow": -1, "nbandshigh": -1, "nelect": 34.0, "turbo": 0, "irestart": 0, "nreboot": 0, "nmin": 0, "eref": 0.0, "ismear": 0, "sigma": 0.1, "kspacing": 0.25, "kgamma": false, "kblowup": true, "lreal": false, "ropt": [0.0, 0.0, 0.0], "lmaxpaw": -100, "lmaxmix": 4, "nlspline": false, "istart": 0, "icharg": 2, "iniwav": 1, "ispin": 1, "lnoncollinear": false, "magmom": [1.0, 1.0, 1.0, 1.0, 1.0], "nupdown": -1.0, "lsorbit": false, "saxis": [0.0, 0.0, 1.0], "lspiral": false, "qspiral": [0.0, 0.0, 0.0], "lzeroz": false, "lasph": true, "lmetagga": false, "nelm": 120, "nelmdl": -5, "nelmin": 4, "enini": 520.0, "ldiag": true, "lsubrot": false, "weimin": 0.001, "ebreak": 1e-07, "deper": 0.3, "nrmm": 4, "time": 0.4, "amix": 0.4, "bmix": 1.0, "amin": 0.1, "amix_mag": 1.6, "bmix_mag": 1.0, "imix": 4, "mixfirst": false, "maxmix": -45, "wc": 100.0, "inimix": 1, "mixpre": 1, "mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 42, "ngy": 42, "ngz": 42, "ngxf": 84, "ngyf": 84, "ngzf": 84, "addgrid": true, "nsw": 20, "ibrion": 1, "mdalgo": 0, "isif": 4, "pstress": 0.0, "ediffg": -0.03, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 20, "npaco": 256, "apaco": 16.0, "isym": 2, "symprec": 1e-05, "lorbit": 0, "rwigs": [-1.0, -1.0, -1.0], "nedos": 301, "emin": 10.0, "emax": -10.0, "efermi": 0.0, "nwrite": 2, "lwave": false, "ldownsample": false, "lcharg": false, "lpard": false, "lvtot": false, "lvhar": false, "lelf": false, "loptics": false, "stm": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "npar": 4, "nsim": 4, "nblk": -1, "lplane": true, "lscalapack": true, "lscaaware": false, "lscalu": false, "lasync": false, "lorbitalreal": false, "idiot": 3, "phon_nstruct": -1, "lmusic": false, "pomass": [35.453, 132.9, 207.2], "darwinr": [0.0, 0.0, 0.0], "darwinv": [1.0, 1.0, 1.0], "lcorr": true, "gga_compat": true, "lberry": false, "icorelevel": 0, "ldau": false, "i_constrained_m": 0, "gga": "--", "voskown": 0, "lhfcalc": false, "precfock": "", "lsymgrad": false, "lhfone": false, "lrhfcalc": false, "lthomas": false, "lmodelhf": false, "lfockace": false, "encut4o": -1.0, "exxoep": 0, "fourorbit": 0, "aexx": 0.0, "hfalpha": 0.0, "mcalpha": 0.0, "aldax": 1.0, "aggax": 1.0, "aldac": 1.0, "aggac": 1.0, "nkredx": 1, "nkredy": 1, "nkredz": 1, "shiftred": false, "oddonly": false, "evenonly": false, "lmaxfock": 0, "nmaxfockae": 0, "lfockaedft": false, "hfscreen": 0.0, "hfscreenc": 0.0, "nbandsgwlow": 0, "luse_vdw": false, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 22.00976365, "model_alpha": 1.0, "lepsilon": false, "lrpa": false, "lnabla": false, "lvel": false, "kinter": 0, "cshift": -0.1, "omegamax": -30.0, "deg_threshold": 0.002, "rtime": -0.1, "wplasmai": 0.0, "dfield": [0.0, 0.0, 0.0], "wplasma": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nucind": false, "magpos": [0.0, 0.0, 0.0], "lnicsall": true, "orbitalmag": false, "lmagbloch": false, "lchimag": false, "lgauge": true, "magatom": 0, "magdipol": [0.0, 0.0, 0.0], "avecconst": [0.0, 0.0, 0.0], "lfinite_temperature": false, "ladder": false, "lrpaforce": false, "lfxc": false, "lhartree": true, "ibse": 0, "kpoint": [-1, 0, 0, 0], "ltctc": false, "ltcte": false, "ltete": false, "ltriplet": false, "lfxceps": false, "lfxheg": false, "naturalo": 2, "lholegf": false, "l2order": false, "ldmp1": false, "lmp2lt": false, "lsmp2lt": false, "lgwlf": false, "encutgw": -2.0, "encutgwsoft": -2.0, "encutlf": -1.0, "lesf_splines": false, "lmaxmp2": -1, "scissor": 0.0, "nomega": 0, "nomegar": 0, "nbandsgw": -1, "nbandso": -1, "nbandsv": -1, "nelmhf": 1, "dim": 3, "iespilon": 4, "antires": 0, "omegamin": -30.0, "omegatl": -200.0, "omegagrid": 0, "lselfenergy": false, "lspectral": false, "lspectralgw": false, "lsingles": false, "lfermigw": false, "oddonlygw": false, "evenonlygw": false, "nkredlfx": 1, "nkredlfy": 1, "nkredlfz": 1, "maxmem": 2800, "telescope": 0, "ntaupar": -1, "nomegapar": -1, "damp_newton": 0.80000001, "lambda": 1.0, "ofield_kappa": 0.0, "ofield_k": [0.0, 0.0, 0.0], "ofield_q6_near": 0.0, "ofield_q6_far": 0.0, "ofield_a": 0.0}


unique_id: 1db617819058ed97beb9f2c33c6888f4
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.07.xml.gz"}
calculator_parameters:
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unique_id: 64c3fa8c5c4c77a7da6d6a3a9442aec3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.08.xml.gz"}
calculator_parameters:
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unique_id: 7fefef507ea5252c1e1d0658d148fa91
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.09.xml.gz"}
calculator_parameters:
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unique_id: 3b8af574a896c502ecb55d9850710be0
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.10.xml.gz"}
calculator_parameters:
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unique_id: b16c60410009013d2983e2e9a24cc84d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-volsc1.11.xml.gz"}
calculator_parameters:
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unique_id: 574c5e3072c0dca6760b4bcaf04c00b3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.70.xml.gz"}
calculator_parameters:
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unique_id: a5e4ab8bd72d71eb099930ef7595007d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.71.xml.gz"}
calculator_parameters:
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unique_id: e303cc6d51f768afb628c3ea85a7c4aa
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.72.xml.gz"}
calculator_parameters:
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unique_id: 92f86e6f53ddc433c081e46bffb200c0
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.73.xml.gz"}
calculator_parameters:
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unique_id: a5c4dc5ad791e7aa88cb9507310bab94
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.74.xml.gz"}
calculator_parameters:
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unique_id: 11f23f1a2c95468b9ab367feee92090b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.75.xml.gz"}
calculator_parameters:
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unique_id: a6bccb815674c44bb0c56f4fe3a4adb5
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.76.xml.gz"}
calculator_parameters:
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unique_id: 94f3abb2b1992c2f0412b949e6c9f3d4
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.77.xml.gz"}
calculator_parameters:
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unique_id: 2b91cd278b26b4983f3cef270efe2feb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.78.xml.gz"}
calculator_parameters:
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unique_id: ed28654531c231e27db48905904d1551
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.79.xml.gz"}
calculator_parameters:
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unique_id: fe042304de3b17710301f2cb68bd9c92
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.80.xml.gz"}
calculator_parameters:
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unique_id: 8d44909f6be78bca1e50e7bc87878a92
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.81.xml.gz"}
calculator_parameters:
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unique_id: 4ac1540d3cae189d2cc2b2dd712b4383
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.82.xml.gz"}
calculator_parameters:
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unique_id: b835d9e4ad8b0437a0a24eebddf4da09
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.83.xml.gz"}
calculator_parameters:
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unique_id: 9935fe4e1a8bafa8ebff8b708cf864de
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.84.xml.gz"}
calculator_parameters:
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unique_id: e068364d43960f76f50469a67d90478c
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.85.xml.gz"}
calculator_parameters:
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unique_id: de552d025c81c48b9e2f3270888f7efc
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.86.xml.gz"}
calculator_parameters:
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unique_id: feea057784933854e41a31d595a2f295
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.87.xml.gz"}
calculator_parameters:
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unique_id: 4c75e831b2a4f2153d4138a246d33318
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.88.xml.gz"}
calculator_parameters:
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unique_id: accee2786abf3168dc93273121386be9
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.89.xml.gz"}
calculator_parameters:
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unique_id: ebaa5527b340e4bddfaa51bc5bfbb1ec
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.90.xml.gz"}
calculator_parameters:
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unique_id: c0c81230176755a16e6ceadf5a30aa22
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.91.xml.gz"}
calculator_parameters:
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unique_id: ef9494dbd6009d70d1b27970e08eb545
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.92.xml.gz"}
calculator_parameters:
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unique_id: f370ef121c369d68e0e130db32195f76
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.93.xml.gz"}
calculator_parameters:
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unique_id: 753f70e561968c3a13d741c47e578d3d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.94.xml.gz"}
calculator_parameters:
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unique_id: cd0e475e6bcf327b47f115041caeced3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.95.xml.gz"}
calculator_parameters:
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unique_id: 866542b384b0ef5489d5c34bb854d890
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.96.xml.gz"}
calculator_parameters:
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unique_id: b0157bc4de2266d5ecfcbfd146cb233e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.97.xml.gz"}
calculator_parameters:
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unique_id: ee46bfde2341e04bcae7aecbdfa75a15
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.98.xml.gz"}
calculator_parameters:
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unique_id: 41f386e80178877babe55f74084fd5e6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc0.99.xml.gz"}
calculator_parameters:
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unique_id: e90bc79a95cd4d6c2411fd498ceea1cb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.00.xml.gz"}
calculator_parameters:
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unique_id: fbb39c39dd8ab7b7a7488ea2d84f17cb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.01.xml.gz"}
calculator_parameters:
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unique_id: 67715cd947a8cb353583d65607bfddb5
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.02.xml.gz"}
calculator_parameters:
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unique_id: d4c93983995b9e2226543ab797f37faf
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.03.xml.gz"}
calculator_parameters:
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unique_id: 8665e7defd2a1e90004736bb1526025d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.04.xml.gz"}
calculator_parameters:
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unique_id: fa5d752613866b0f607dd6b8aa39e712
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.05.xml.gz"}
calculator_parameters:
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unique_id: 276119ca08798cb88c87c917cd3ca8fe
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.06.xml.gz"}
calculator_parameters:
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