# systems

unique_id: 4d6a9449171111471687b176e8547156
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.07.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": 503.852, "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": 36, "ngy": 80, "ngz": 128, "ngxf": 72, "ngyf": 160, "ngzf": 256, "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-06, "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": [79.904, 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": "CX", "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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 24.12680606, "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: 1a26e679098ababc7b2c26902433b86d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.08.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": 503.852, "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": 36, "ngy": 80, "ngz": 140, "ngxf": 72, "ngyf": 160, "ngzf": 280, "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-06, "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": [79.904, 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": "CX", "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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 24.35229023, "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: 7c51217457608258218332e03daadbd6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.09.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": 503.852, "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": 36, "ngy": 80, "ngz": 140, "ngxf": 72, "ngyf": 160, "ngzf": 280, "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-06, "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": [79.904, 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": "CX", "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": 0.0, "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": true, "zab_vdw": -0.8491, "param1": 0.1234, "param2": 1.0, "param3": 0.0, "model_gw": 0, "model_eps0": 24.5777744, "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: 97f9e5a86eed855f52c914958550beb6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.10.xml.gz"}
calculator_parameters:
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unique_id: c6907f913a5d79435cd670036ab8e948
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-volsc1.11.xml.gz"}
calculator_parameters:
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unique_id: bc094046e28e0c1946cdaa5318f7e5d4
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.70.xml.gz"}
calculator_parameters:
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unique_id: e04bc2c231af68b078b52d78f2088d9a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.71.xml.gz"}
calculator_parameters:
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unique_id: ee2a49378ec2f8c6ecfc6e30a0e747ed
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.72.xml.gz"}
calculator_parameters:
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unique_id: 8d6116fcd574379c090e5a6152e81d65
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.73.xml.gz"}
calculator_parameters:
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unique_id: 99d998f0338df9cecc313db7da716407
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.74.xml.gz"}
calculator_parameters:
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unique_id: 7c7aa66b3e089b8e257bfa44713038dd
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.75.xml.gz"}
calculator_parameters:
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unique_id: 9f674a7aecb23d8bc4323bebd51047b8
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.76.xml.gz"}
calculator_parameters:
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unique_id: 31ccce59e6c53ecaac4abf03d68f01d2
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.77.xml.gz"}
calculator_parameters:
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unique_id: 6da3018e98b60ecf2c77ff6ad23823a5
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.78.xml.gz"}
calculator_parameters:
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unique_id: 83d3b05cfe85534b314e73e222efc0a4
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.79.xml.gz"}
calculator_parameters:
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unique_id: ac6b72b8a520d5d2291d282b540e3bbf
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.80.xml.gz"}
calculator_parameters:
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unique_id: 3037422c2fb37048763ff5ef24313deb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.81.xml.gz"}
calculator_parameters:
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unique_id: 7cce836cf05234aab1585e2188db8bbe
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.82.xml.gz"}
calculator_parameters:
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unique_id: 19e03b749632b1c0fb6626349e209012
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.83.xml.gz"}
calculator_parameters:
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unique_id: a37190c609208afc9b7cf516d6f3583f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.84.xml.gz"}
calculator_parameters:
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unique_id: 811173c8c85e7c4a30339f6d41c7113c
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.85.xml.gz"}
calculator_parameters:
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unique_id: a09ed6c6b05dbde30b21230105887f8f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.86.xml.gz"}
calculator_parameters:
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unique_id: 120d083c00a86be30aa46e1148bdd9ee
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.87.xml.gz"}
calculator_parameters:
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unique_id: 92f0c9e41180c54732622a3410a2ce5b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.88.xml.gz"}
calculator_parameters:
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unique_id: a3f993f5fe929cfb8ecff40ce812d4fb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.89.xml.gz"}
calculator_parameters:
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unique_id: 33bbd2eb95d99ff8ed9bd2332430df9a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.90.xml.gz"}
calculator_parameters:
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unique_id: 65789fc861fa155a1434ea8b2a98bc84
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.91.xml.gz"}
calculator_parameters:
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unique_id: 8f6c262496754041c7a414d36bb414bb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.92.xml.gz"}
calculator_parameters:
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unique_id: e9dba21b662c686cff63daa6c8acf599
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.93.xml.gz"}
calculator_parameters:
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unique_id: 2351a0e9a5ef7830937872c4ead9b231
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.94.xml.gz"}
calculator_parameters:
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unique_id: a575279594f4b570ee63791555206a39
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.95.xml.gz"}
calculator_parameters:
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unique_id: e474863cec839fb2e631ed0e77b32701
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.96.xml.gz"}
calculator_parameters:
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unique_id: 42fdd37653882588ec03b49592ee1da8
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.97.xml.gz"}
calculator_parameters:
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unique_id: 3d9bb2458eb79450f5230152680a93a1
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.98.xml.gz"}
calculator_parameters:
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unique_id: bfe6deec14343a1f120646387c71c80b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc0.99.xml.gz"}
calculator_parameters:
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unique_id: a051908379d60ecbfd2c25735b532440
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.00.xml.gz"}
calculator_parameters:
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unique_id: f1488aa423293e7c9be0ec826d9c4204
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.01.xml.gz"}
calculator_parameters:
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unique_id: 4484d246e00d186b5665ff25b8b6e4be
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.02.xml.gz"}
calculator_parameters:
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unique_id: 94913d829effea68cd8d86bb7558cea5
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.03.xml.gz"}
calculator_parameters:
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unique_id: 8552643b4bc470a680bb52a654a766ed
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.04.xml.gz"}
calculator_parameters:
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unique_id: f58eb9791f2f43555660ccc94d798e4a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.05.xml.gz"}
calculator_parameters:
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unique_id: 3a4d4a43ce2ef8387e34afc02d22f7ab
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.06.xml.gz"}
calculator_parameters:
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unique_id: 675c8335e1e87e1c9c313016448f77c9
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.07.xml.gz"}
calculator_parameters:
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unique_id: 99833bb9554b0e504d0a84a2c3ef5871
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.08.xml.gz"}
calculator_parameters:
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unique_id: 43500da32e4db48d11d52a0c46cf8fce
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.09.xml.gz"}
calculator_parameters:
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unique_id: fd2d69d2b8e78fdf6221ab4c56a0ea68
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.10.xml.gz"}
calculator_parameters:
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unique_id: f2b2a6291d3ba281b775803b27f269aa
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-volsc1.11.xml.gz"}
calculator_parameters:
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unique_id: 44a4559e027412ecf01fe93e22057519
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.70.xml.gz"}
calculator_parameters:
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unique_id: f6c6b39150ba641f12866c27a1381d95
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.71.xml.gz"}
calculator_parameters:
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unique_id: 9d7338ba21b8b4b3f00cde860ba0db24
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.72.xml.gz"}
calculator_parameters:
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unique_id: efe96d8defa1f2a830520a99b1f706c7
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.73.xml.gz"}
calculator_parameters:
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unique_id: 6396ff9fc78c318b0301dee5f4962b7e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.74.xml.gz"}
calculator_parameters:
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unique_id: b62ccb9cd8af1b38cadeddff4b6534fb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.75.xml.gz"}
calculator_parameters:
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unique_id: 6c72af5505b6bf263e0ff01379df62eb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.76.xml.gz"}
calculator_parameters:
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unique_id: 5777e1bfcfb86c8f94fb52b29bfc8cad
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.77.xml.gz"}
calculator_parameters:
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unique_id: abdecd98745a883fec1d625696fb86de
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.78.xml.gz"}
calculator_parameters:
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unique_id: 2e98afcd6749424df7ca30d481ee1f8f
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.79.xml.gz"}
calculator_parameters:
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unique_id: d335982607448aeec283cd53ba430109
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.80.xml.gz"}
calculator_parameters:
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unique_id: 2f64e90fe2c3e7f5e2f08d4a44a5f3ad
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.81.xml.gz"}
calculator_parameters:
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unique_id: 5bfd859f5150dd863873078ae3314f51
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.82.xml.gz"}
calculator_parameters:
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unique_id: bdf6f8e41bb1a4fea17981c54d61363e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.83.xml.gz"}
calculator_parameters:
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unique_id: 1109324dce1446d6c42c68124de871be
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.84.xml.gz"}
calculator_parameters:
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unique_id: e0c6c7ecaeb134c205203b36bcc80425
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.85.xml.gz"}
calculator_parameters:
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unique_id: 28ae997433a3b4eb894b6c4f8bebae58
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.86.xml.gz"}
calculator_parameters:
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unique_id: 34ca939ae02ebb94d15e8fdc9f4538ff
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.87.xml.gz"}
calculator_parameters:
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unique_id: 23b52bac45bbf1caf377445141d31f08
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.88.xml.gz"}
calculator_parameters:
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unique_id: 1b8fa3284f6bd6332d85f04d17503601
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.89.xml.gz"}
calculator_parameters:
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unique_id: 8dc89b660d031ed3c932959d70f116db
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.90.xml.gz"}
calculator_parameters:
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unique_id: 6295ec3a444a9e2e5c70ba4fafc396b9
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.91.xml.gz"}
calculator_parameters:
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unique_id: 600fe12fa7706df485d5d1ff1eb15143
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.92.xml.gz"}
calculator_parameters:
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unique_id: bb82b610850008fdd607e704c509dccb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.93.xml.gz"}
calculator_parameters:
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unique_id: bc8363a387cdb6bd1eeb5c30bbc950ca
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.94.xml.gz"}
calculator_parameters:
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unique_id: 5c1873e0236e3db88cdf96ab1c38aa1e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.95.xml.gz"}
calculator_parameters:
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unique_id: a93ea3e29b3f9b28506891814f920dc9
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.96.xml.gz"}
calculator_parameters:
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unique_id: ab726bdfb289b7f4d53fd4b640ff8101
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.97.xml.gz"}
calculator_parameters:
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unique_id: 29ceff865dbd69b4566e058f4624e828
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.98.xml.gz"}
calculator_parameters:
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unique_id: 38b4d61448fec481a929e639a536bfe4
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc0.99.xml.gz"}
calculator_parameters:
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unique_id: a48c512c51a39e1dc8599b24a1f63d55
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc1.00.xml.gz"}
calculator_parameters:
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unique_id: 50977d21f2352f5838544d4c65a1745e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc1.01.xml.gz"}
calculator_parameters:
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unique_id: e65a6b47caa5fa7b3b45a420ccb0631e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc1.02.xml.gz"}
calculator_parameters:
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unique_id: 5419e6acd5c27f77a858c7e9e10b45fc
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc1.03.xml.gz"}
calculator_parameters:
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unique_id: bc10f3f5065b1d48e702fdc6cbd2cc9c
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc1.04.xml.gz"}
calculator_parameters:
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unique_id: bad7cee411ea37c12c4a589c91bac299
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc1.05.xml.gz"}
calculator_parameters:
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unique_id: 3d3dcc29ff7a7296334e156f8b7b05cf
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_tetragonal-I4mcm-volsc1.06.xml.gz"}
calculator_parameters:
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