# systems

unique_id: 8240b51da0f47eb2af34c2efcef5d0b9
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P00-gen1-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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"mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 120, "ngy": 120, "ngz": 168, "ngxf": 240, "ngyf": 240, "ngzf": 336, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "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": 16, "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": "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": 21.05107701, "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: a7844d8427789268cdaca0bfa919b0b8
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P00-gen1-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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"mremove": 5, "ldipol": false, "lmono": false, "idipol": 0, "epsilon": 1.0, "dipol": [-100.0, -100.0, -100.0], "efield": 0.0, "ngx": 120, "ngy": 120, "ngz": 168, "ngxf": 240, "ngyf": 240, "ngzf": 336, "addgrid": true, "nsw": 0, "ibrion": -1, "mdalgo": 0, "isif": 2, "pstress": 0.0, "ediffg": 0.0001, "nfree": 0, "potim": 0.5, "smass": -3.0, "scalee": 1.0, "tebeg": 0.0001, "teend": 0.0001, "nblock": 1, "kblock": 1, "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": 16, "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": "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": 21.2379472, "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: f399122671d1f3dbeb01908dd130d038
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P00-gen1-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: 8d53ad8469faad14788a8940dcd759f9
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P00-gen1-k006.xml.gz"}
calculator_parameters:
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unique_id: 4cf7e9eeb0bca26f0389b83df13d2630
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P00-gen1-k007.xml.gz"}
calculator_parameters:
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unique_id: 6452f86712ed7d84a27deb6d6f9f2cae
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P00-gen1-k008.xml.gz"}
calculator_parameters:
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unique_id: c5605a9c82a3c543d327b6806e598fa3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P00-gen1-k009.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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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: 25cfdd2f9db7629f689c704bae643969
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P00-gen1-k010.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: 614268c7904861158cb0599b9059b95d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P00-gen1-k011.xml.gz"}
calculator_parameters:
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unique_id: 223d33d16c94fc93a5ff74768deeb08a
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P05-gen1-k000.xml.gz"}
calculator_parameters:
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unique_id: a084de9283fe7663298e1650976e8c0e
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P05-gen1-k001.xml.gz"}
calculator_parameters:
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unique_id: 411625079c15abd81b70393b9c136841
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P05-gen1-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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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: 4973dac69e13237c0933fdeee53713ef
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P05-gen1-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: af847cf67da0ddb4bfa37b89da63eaa6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P05-gen1-k004.xml.gz"}
calculator_parameters:
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unique_id: 74a63e327be4f1ae9a309afa90ed6659
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P05-gen1-k005.xml.gz"}
calculator_parameters:
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unique_id: 45f764aab33cf87d98e94abb2092d734
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P05-gen1-k006.xml.gz"}
calculator_parameters:
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unique_id: 7810e64a54cb4b25a89aff63a987c68d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P05-gen1-k007.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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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: a5bfc0799b12114f7dce9cb5ef0de5d4
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P05-gen1-k008.xml.gz"}
calculator_parameters:
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unique_id: 30975f65fe5f05677cf8846385cb8002
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P05-gen1-k009.xml.gz"}
calculator_parameters:
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unique_id: a1bf84b2788ec3663bd4ac175268c6c1
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P05-gen1-k010.xml.gz"}
calculator_parameters:
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unique_id: a7267276e6dcd04948a78272b3abdc09
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P-1-gen2-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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"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: b93894fd2da5a6d4e6d5de1df8274c95
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P-1-gen2-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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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": 22.45438733, "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], 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"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: d17ee7f8fde979b366ade981253fac37
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P-1-gen2-k006.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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unique_id: 47eb3165881b467e63cf98f685aaf78d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P-1-gen2-k008.xml.gz"}
calculator_parameters:
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unique_id: 67dce27a209166bd58ad3b4706852d60
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P-1-gen2-k009.xml.gz"}
calculator_parameters:
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unique_id: e95da678dd0236c26b28f6dca03e52b6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P-1-gen2-k010.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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"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: ecff6c738aeee2f550cb1fe74b35e088
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P-1-gen2-k011.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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"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: 4f03f090261eaaa62f5009bad4fbca55
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P00-gen2-k000.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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unique_id: 5a4a17dd6a581d16666349e3539d8e38
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P00-gen2-k001.xml.gz"}
calculator_parameters:
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unique_id: cede0e2a8ce5f31bd99ac27832d2f7c6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P00-gen2-k002.xml.gz"}
calculator_parameters:
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unique_id: a1371b3030c8bd0df0bbd7f5c71f0ca3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P00-gen2-k003.xml.gz"}
calculator_parameters:
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"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: 8c8080212925a69d8db42c0a3c787025
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P00-gen2-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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"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: dc0c87dd3f99149cd21e7bafbfb494db
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P00-gen2-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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unique_id: c5726f2c74891df09e3cc724f3838955
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P00-gen2-k007.xml.gz"}
calculator_parameters:
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unique_id: ce4c570e72c75a5b431fbd191cd4fb42
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P00-gen2-k008.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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unique_id: 5383137edfcfae54d0441487efa18513
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P00-gen2-k009.xml.gz"}
calculator_parameters:
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"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: 237d2fc661c5760cb8e324c8351ee1b3
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P00-gen2-k010.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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unique_id: bf1b3afdc1c2c384d364ba53e6ec549b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P00-gen2-k011.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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unique_id: 6f53e57f9db68a79e8493b309873c453
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P05-gen2-k001.xml.gz"}
calculator_parameters:
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unique_id: 7888a3f2ea0ef7f02817724e18189898
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P05-gen2-k002.xml.gz"}
calculator_parameters:
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unique_id: fa900e8846da75c292032a984cda1be1
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P05-gen2-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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"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: 10fd1d9ec814e95f812ef73f0bdfcdcb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P05-gen2-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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"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: 3978091ec1b43ef732fb4455dabf704d
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P05-gen2-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 560, "nbandslow": -1, "nbandshigh": -1, "nelect": 918.0, "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, 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, 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, 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unique_id: f029bfca9304e4261b39e73b3dd704d2
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_cubic-Pm-3m-nat135-P05-gen2-k007.xml.gz"}
calculator_parameters:
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unique_id: f4e6bfe0f46febcb232921d8bb363be7
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P-1-gen2-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: 13bba58cc01260a9e44dbf85fac9f405
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P-1-gen2-k005.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: 262450ebbce409a71f70c5508a085f90
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P-1-gen2-k006.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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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: 5c222d67825686a7780083751e994bac
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P-1-gen2-k007.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: 441431a108dc10aa276708d6997cf4e1
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P-1-gen2-k010.xml.gz"}
calculator_parameters:
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unique_id: 99be20f9e4dce32bc1523a931ac16d56
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P00-gen2-k000.xml.gz"}
calculator_parameters:
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unique_id: 8db276a4f864a26e22d00d3e6b0b7d76
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P00-gen2-k001.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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"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": 19.7844256, "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, 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unique_id: e954feec6f2ec271ee843cb196121ed5
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P00-gen2-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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"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": 20.11875627, "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, 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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: a17135dea2e3923d1fd9703943ebbcc9
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P00-gen2-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: e63284a5f109c0edba28752745e0735b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P00-gen2-k005.xml.gz"}
calculator_parameters:
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unique_id: 18114cddd0de7764b0deb1e7b2e994f8
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P00-gen2-k006.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: 32bbf47eb1eef32b2f37254b915d7fb0
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P00-gen2-k008.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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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: 5276b83d532b88528a6a84ce1b5ab31c
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P00-gen2-k009.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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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: 4a6a23aa9bdb1b95ffcafab62a1444e2
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P00-gen2-k010.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: a858bfe9dd1a1bd7c4af91526f91cfd5
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P00-gen2-k011.xml.gz"}
calculator_parameters:
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unique_id: e94965aee75811c96968c3fa746c4f67
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P05-gen2-k000.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: fd91467c1336fced8d38fcbb926b03b2
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P05-gen2-k001.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: 446d1e02582419aa50dfa0e2ca3ffecb
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P05-gen2-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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"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": 16.04335972, "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, 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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: 65417ca0fa03296140bdecd314cf5b27
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P05-gen2-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: 5432102f25d6e76bd34b1ba7e8150e4b
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P05-gen2-k005.xml.gz"}
calculator_parameters:
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unique_id: c444951d45b34190f5956fbb128f6cd6
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P05-gen2-k006.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: c9c5578569255943fed28ac77e295d52
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P05-gen2-k007.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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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: 8e404d0e92b499c1dcb1f0532d1cd452
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P05-gen2-k008.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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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: 657272c7b6815ee5badb21144c986829
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P05-gen2-k009.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: 37aaf4c715c7f7fb2d2ea16304cb63e1
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_delta-Pnma-nat160-P05-gen2-k010.xml.gz"}
calculator_parameters:
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unique_id: 630d32763de03b80873fcd65d7bdc2ab
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P-1-gen2-k001.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: afe31863328d9500850223ee890807bf
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P-1-gen2-k002.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: ec9385f08ad641dc47d455a622522069
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P-1-gen2-k003.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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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: f946b30e67f52c27c62cd8c65f357dce
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P-1-gen2-k004.xml.gz"}
calculator_parameters:
  {"kpoints_generation": {"divisions": [2, 2, 2], "usershift": [0.0, 0.0, 0.0], "genvec1": [0.5, 0.0, 0.0], "genvec2": [0.0, 0.5, 0.0], "genvec3": [0.0, 0.0, 0.5], "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": 10, "nbands": 656, "nbandslow": -1, "nbandshigh": -1, "nelect": 1088.0, "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, 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, 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, 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unique_id: f8aa3ed3987275dd7f10946401e90f26
username: erhart
calculator: vasp
key_value_pairs: {"filename": "run_orthorhombic-Pnma-nat160-P-1-gen2-k005.xml.gz"}
calculator_parameters:
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