Output CIF file : POSCAR.cif

VASP structure file path: vasprun.xml
Space group number: 139
Space group name: I4/mmm
symmetrized_structure:
SymmetrizedStructure
Full Formula (Ca2 Zn1 N2)
Reduced Formula: Ca2ZnN2
Spacegroup: I4/mmm (139)
abc   :   6.716572   6.716572   6.716572
angles: 149.353615 149.353615  43.891070
Sites (5)
  #  SP           a         b    c  Wyckoff
---  ----  --------  --------  ---  ---------
  0  Zn    0         0           0  1a
  1  Ca    0.336974  0.336974    0  2e
  2  N     0.146335  0.146335    1  2e

structure:
Lattice constants:      6.71657      6.71657      6.71657       149.354      149.354      43.8911
Atomic sites:
  Zn [0. 0. 0.], [0. 0. 0.] A
  Ca [0.33697357 0.33697357 0.        ], [-4.61653791e-07 -4.58284055e-07  4.19861413e+00] A
  Ca [0.66302646 0.66302646 1.        ], [1.77494378 1.77494449 2.03127267] A
  N  [0.14633543 0.14633543 1.        ], [ 1.77494449  1.77494519 -4.40658019] A
  N  [0.85366457 0.85366457 0.        ], [-1.16952046e-06 -1.16098382e-06  1.06364666e+01] A

Etot=-28.85847062 eV
efermi=3.83645626

initial_structure:
Full Formula (Ca2 Zn1 N2)
Reduced Formula: Ca2ZnN2
abc   :   6.716572   6.716572   6.716572
angles: 149.353615 149.353615  43.891070
pbc   :       True       True       True
Sites (5)
  #  SP           a         b    c
---  ----  --------  --------  ---
  0  Zn    0         0           0
  1  Ca    0.336974  0.336974    0
  2  Ca    0.663026  0.663026    1
  3  N     0.146335  0.146335    1
  4  N     0.853665  0.853665    0

final_structure:
Full Formula (Ca2 Zn1 N2)
Reduced Formula: Ca2ZnN2
abc   :   6.716572   6.716572   6.716572
angles: 149.353615 149.353615  43.891070
pbc   :       True       True       True
Sites (5)
  #  SP           a         b    c
---  ----  --------  --------  ---
  0  Zn    0         0           0
  1  Ca    0.336974  0.336974    0
  2  Ca    0.663026  0.663026    1
  3  N     0.146335  0.146335    1
  4  N     0.853665  0.853665    0

Ionic states:
#  0: Efree=  -28.650618 Efree/woS=  -28.650618 E0=  -28.650618
vasprun={'filename': 'vasprun.xml', 'ionic_step_skip': None, 'ionic_step_offset': 0, 'occu_tol': 1e-08, 'separate_spins': False, 'exception_on_bad_xml': True, 'efermi': 3.83645626, 'eigenvalues': {<Spin.up: 1>: array([[[-39.6654,   1.    ],
        [-39.5791,   1.    ],
        [-19.5899,   1.    ],
        ...,
        [ 10.0938,   0.    ],
        [ 10.1262,   0.    ],
        [ 10.1262,   0.    ]],

       [[-39.6604,   1.    ],
        [-39.5793,   1.    ],
        [-19.5856,   1.    ],
        ...,
        [ 10.0591,   0.    ],
        [ 10.1995,   0.    ],
        [ 10.61  ,   0.    ]],

       [[-39.6469,   1.    ],
        [-39.5808,   1.    ],
        [-19.5824,   1.    ],
        ...,
        [ 10.4289,   0.    ],
        [ 10.4572,   0.    ],
        [ 11.2894,   0.    ]],

       ...,

       [[-39.6639,   1.    ],
        [-39.5806,   1.    ],
        [-19.5627,   1.    ],
        ...,
        [ 10.1101,   0.    ],
        [ 10.4238,   0.    ],
        [ 11.1145,   0.    ]],

       [[-39.6585,   1.    ],
        [-39.5812,   1.    ],
        [-19.5507,   1.    ],
        ...,
        [ 10.4091,   0.    ],
        [ 10.4692,   0.    ],
        [ 10.8388,   0.    ]],

       [[-39.6635,   1.    ],
        [-39.581 ,   1.    ],
        [-19.5532,   1.    ],
        ...,
        [ 10.115 ,   0.    ],
        [ 10.4113,   0.    ],
        [ 10.8692,   0.    ]]])}, 'projected_eigenvalues': None, 'projected_magnetisation': None, 'dielectric_data': {}, 'other_dielectric': {}, 'incar': {'SYSTEM': 'Ca2ZnN2', 'ISTART': 1, 'PREC': 'Normal', 'ALGO': 'All', 'ICHARG': 0, 'IBRION': -1, 'EDIFF': 0.0001, 'NSW': 0, 'ENCUT': 500.0, 'LREAL': 'Auto', 'EFERMI': 'MIDGAP', 'ISMEAR': 0, 'SIGMA': 0.03, 'LWAVE': True, 'LCHARG': True, 'LORBIT': 11, 'HFSCREEN': 0.2, 'LHFCALC': True, 'HFRCUT': -1.0, 'LKPOINTS_OPT': True}, 'generator': {'program': 'vasp', 'version': '6.4.1', 'subversion': '05Apr23 (build Oct 04 2023 12:26:12) complex                          parallel', 'platform': 'LinuxIFC', 'date': '2023 12 03', 'time': '20:51:33'}, 'kpoints': Kpoints from vasprun.xml
0
Gamma
9 9 9
, 'actual_kpoints': [[0.0, 0.0, 0.0], [0.11111111, -0.0, 0.0], [0.22222222, -0.0, 0.0], [0.33333333, -0.0, 0.0], [0.44444444, -0.0, 0.0], [0.11111111, 0.11111111, 0.0], [0.22222222, 0.11111111, 0.0], [0.33333333, 0.11111111, -0.0], [0.44444444, 0.11111111, 0.0], [-0.44444444, 0.11111111, 0.0], [-0.33333333, 0.11111111, 0.0], [-0.22222222, 0.11111111, 0.0], [-0.11111111, 0.11111111, 0.0], [0.22222222, 0.22222222, -0.0], [0.33333333, 0.22222222, 0.0], [0.44444444, 0.22222222, 0.0], [-0.44444444, 0.22222222, -0.0], [-0.33333333, 0.22222222, -0.0], [-0.22222222, 0.22222222, 0.0], [0.33333333, 0.33333333, 0.0], [0.44444444, 0.33333333, 0.0], [-0.44444444, 0.33333333, 0.0], [-0.33333333, 0.33333333, -0.0], [0.44444444, 0.44444444, -0.0], [-0.44444444, 0.44444444, -0.0], [0.11111111, 0.11111111, 0.11111111], [0.22222222, 0.11111111, 0.11111111], [0.33333333, 0.11111111, 0.11111111], [-0.11111111, 0.11111111, 0.11111111], [0.22222222, 0.22222222, 0.11111111], [0.33333333, 0.22222222, 0.11111111], [0.44444444, 0.22222222, 0.11111111], [-0.44444444, 0.22222222, 0.11111111], [-0.22222222, 0.22222222, 0.11111111], [-0.11111111, 0.22222222, 0.11111111], [0.33333333, 0.33333333, 0.11111111], [0.44444444, 0.33333333, 0.11111111], [-0.33333333, 0.33333333, 0.11111111], [-0.22222222, 0.33333333, 0.11111111], [-0.11111111, 0.33333333, 0.11111111], [-0.44444444, 0.44444444, 0.11111111], [-0.33333333, 0.44444444, 0.11111111], [-0.22222222, 0.44444444, 0.11111111], [-0.11111111, 0.44444444, 0.11111111], [-0.44444444, -0.44444444, 0.11111111], [-0.33333333, -0.44444444, 0.11111111], [-0.22222222, -0.44444444, 0.11111111], [-0.11111111, -0.44444444, 0.11111111], [-0.33333333, -0.33333333, 0.11111111], [-0.22222222, -0.33333333, 0.11111111], [-0.11111111, -0.33333333, 0.11111111], [-0.22222222, -0.22222222, 0.11111111], [-0.11111111, -0.22222222, 0.11111111], [-0.11111111, -0.11111111, 0.11111111], [0.22222222, 0.22222222, 0.22222222], [-0.22222222, 0.22222222, 0.22222222], [-0.33333333, 0.33333333, 0.22222222], [-0.22222222, 0.33333333, 0.22222222], [-0.44444444, 0.44444444, 0.22222222], [-0.33333333, 0.44444444, 0.22222222], [-0.22222222, 0.44444444, 0.22222222], [-0.44444444, -0.44444444, 0.22222222], [-0.33333333, -0.44444444, 0.22222222], [-0.22222222, -0.44444444, 0.22222222], [-0.33333333, -0.33333333, 0.22222222], [-0.22222222, -0.33333333, 0.22222222], [-0.22222222, -0.22222222, 0.22222222], [-0.33333333, 0.33333333, 0.33333333], [-0.44444444, 0.44444444, 0.33333333], [-0.33333333, 0.44444444, 0.33333333], [-0.44444444, -0.44444444, 0.33333333], [-0.33333333, -0.44444444, 0.33333333], [-0.33333333, -0.33333333, 0.33333333], [-0.44444444, 0.44444444, 0.44444444], [-0.44444444, -0.44444444, 0.44444444]], 'actual_kpoints_weights': [0.00137174, 0.01097394, 0.01097394, 0.01097394, 0.01097394, 0.01097394, 0.02194787, 0.02194787, 0.02194787, 0.02194787, 0.02194787, 0.02194787, 0.00548697, 0.01097394, 0.02194787, 0.02194787, 0.02194787, 0.02194787, 0.00548697, 0.01097394, 0.02194787, 0.02194787, 0.00548697, 0.01097394, 0.00548697, 0.01097394, 0.02194787, 0.02194787, 0.00548697, 0.01097394, 0.02194787, 0.02194787, 0.01097394, 0.01097394, 0.01097394, 0.01097394, 0.01097394, 0.01097394, 0.02194787, 0.01097394, 0.01097394, 0.02194787, 0.02194787, 0.01097394, 0.01097394, 0.02194787, 0.02194787, 0.01097394, 0.01097394, 0.02194787, 0.01097394, 0.01097394, 0.01097394, 0.00274348, 0.01097394, 0.00548697, 0.01097394, 0.01097394, 0.01097394, 0.02194787, 0.01097394, 0.01097394, 0.02194787, 0.01097394, 0.01097394, 0.01097394, 0.00274348, 0.00548697, 0.01097394, 0.01097394, 0.01097394, 0.01097394, 0.00274348, 0.00548697, 0.00274348], 'parameters': {'SYSTEM': 'Ca2ZnN2', 'LCOMPAT': False, 'PREC': 'normal', 'ENMAX': 500.0, 'ENAUG': 627.112, 'EDIFF': 0.0001, 'IALGO': 58, 'IWAVPR': 10, 'NBANDS': 30, 'NBANDSLOW': -1, 'NBANDSHIGH': -1, 'NELECT': 42.0, 'TURBO': 0, 'IRESTART': 0, 'NREBOOT': 0, 'NMIN': 0, 'EREF': 0.0, 'ISMEAR': 0, 'SIGMA': 0.03, 'KSPACING': 0.5, 'KGAMMA': True, 'KBLOWUP': True, 'LREAL': True, 'ROPT': [-0.0005, -0.0005, -0.0005], 'LMAXPAW': -100, 'LMAXMIX': 2, 'NLSPLINE': False, 'ISTART': 1, 'ICHARG': 0, 'INIWAV': 1, 'ISPIN': 1, 'LNONCOLLINEAR': False, 'MAGMOM': [1.0, 1.0, 1.0, 1.0, 1.0], 'NUPDOWN': -1.0, 'LSORBIT': False, 'SAXIS': [0.0, 0.0, 1.0], 'LSPIRAL': False, 'QSPIRAL': [0.0, 0.0, 0.0], 'LZEROZ': False, 'LASPH': False, 'LMETAGGA': False, 'NELM': 60, 'NELMDL': 0, 'NELMIN': 2, 'ENINI': 500.0, 'LDIAG': True, 'LSUBROT': False, 'WEIMIN': 0.0, 'EBREAK': 8.3e-07, 'DEPER': 0.3, 'NRMM': 4, 'TIME': 0.4, 'AMIX': 0.4, 'BMIX': 1.0, 'AMIN': 0.1, 'AMIX_MAG': 1.6, 'BMIX_MAG': 1.0, 'IMIX': 4, 'MIXFIRST': False, 'MAXMIX': -45, 'WC': 100.0, 'INIMIX': 1, 'MIXPRE': 1, 'MREMOVE': 5, 'LDIPOL': False, 'LMONO': False, 'IDIPOL': 0, 'EPSILON': 1.0, 'DIPOL': [-100.0, -100.0, -100.0], 'EFIELD': 0.0, 'NGX': 40, 'NGY': 40, 'NGZ': 40, 'NGXF': 80, 'NGYF': 80, 'NGZF': 80, 'ADDGRID': False, 'NSW': 0, 'IBRION': -1, 'MDALGO': 0, 'ISIF': 0, 'PSTRESS': 0.0, 'EDIFFG': 0.001, 'NFREE': 0, 'POTIM': 0.5, 'SMASS': -3.0, 'SCALEE': 1.0, 'TEBEG': 0.0001, 'TEEND': 0.0001, 'NBLOCK': 1, 'KBLOCK': 1, 'NPACO': 256, 'APACO': 10.0, 'ISYM': 3, 'SYMPREC': 1e-05, 'LORBIT': 11, 'RWIGS': [-1.0, -1.0, -1.0], 'NEDOS': 301, 'EMIN': 10.0, 'EMAX': -10.0, 'EFERMI': 0.0, 'NWRITE': 2, 'LWAVE': True, 'LDOWNSAMPLE': False, 'LCHARG': True, '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': 10, 'NSIM': 4, 'NBLK': -1, 'LPLANE': True, 'LSCALAPACK': True, 'LSCAAWARE': False, 'LSCALU': False, 'LASYNC': False, 'LORBITALREAL': False, 'IDIOT': 3, 'PHON_NSTRUCT': -1, 'LMUSIC': False, 'POMASS': [65.39, 40.078, 14.001], 'DARWINR': [0.0, 0.0, 0.0], 'DARWINV': [1.0, 1.0, 1.0], 'LCORR': True, 'GGA_COMPAT': True, 'LBERRY': False, 'ICORELEVEL': 0, 'LDAU': False, 'I_CONSTRAINED_M': 0, 'GGA': '--', 'VOSKOWN': 0, 'LHFCALC': True, 'PRECFOCK': 'normal', 'LSYMGRAD': False, 'LHFONE': False, 'LRHFCALC': False, 'LTHOMAS': False, 'LMODELHF': False, 'LFOCKACE': True, 'ENCUT4O': -1.0, 'EXXOEP': 0, 'FOURORBIT': 0, 'AEXX': 0.25, 'HFALPHA': -1.0, 'MCALPHA': 0.0, 'ALDAX': 0.75, 'AGGAX': 0.75, 'ALDAC': 1.0, 'AGGAC': 1.0, 'NKREDX': 1, 'NKREDY': 1, 'NKREDZ': 1, 'SHIFTRED': False, 'ODDONLY': False, 'EVENONLY': False, 'LMAXFOCK': 4, 'NMAXFOCKAE': 1, 'LFOCKAEDFT': False, 'HFSCREEN': 0.2, 'HFSCREENC': 0.2, 'NBANDSGWLOW': 1, 'LUSE_VDW': False, 'IVDW_NL': 1, 'LSPIN_VDW': False, 'Zab_VDW': -0.8491, 'PARAM1': 0.1234, 'PARAM2': 1.0, 'PARAM3': 0.0, 'MODEL_GW': 0, 'MODEL_EPS0': 9.42087016, 'MODEL_ALPHA': 1.0, 'LEPSILON': False, 'LRPA': False, 'LNABLA': False, 'LVEL': False, 'CSHIFT': 0.1, 'OMEGAMAX': -1.0, '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], 'LALL_IN_ONE': False, 'IALL_IN_ONE': -1, 'NBANDS_WAVE': -1, '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': -1.60000002, 'ENCUTGWSOFT': -1.60000002, 'ENCUTLF': -1.0, 'LESF_SPLINES': False, 'LMAXMP2': -1, 'SCISSOR': 0.0, 'NOMEGA': 0, 'NOMEGAR': 0, 'NBANDSGW': -1, 'NBANDSO': -1, 'NBANDSV': -1, 'NELMGW': 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, 'KPOINTS_OPT_MODE': 1, 'LKPOINTS_OPT': True}, 'atomic_symbols': ['Zn', 'Ca', 'Ca', 'N', 'N'], 'potcar_symbols': ['PAW_PBE Zn 06Sep2000', 'PAW_PBE Ca_sv 06Sep2000', 'PAW_PBE N 08Apr2002'], 'potcar_spec': [{'titel': 'PAW_PBE Zn 06Sep2000', 'hash': None, 'summary_stats': {}}, {'titel': 'PAW_PBE Ca_sv 06Sep2000', 'hash': None, 'summary_stats': {}}, {'titel': 'PAW_PBE N 08Apr2002', 'hash': None, 'summary_stats': {}}], 'initial_structure': Structure Summary
Lattice
    abc : 6.71657237521833 6.716572372575555 6.716572365942796
 angles : 149.35361512156098 149.35361503928644 43.89107005660661
 volume : 78.50725125647503
      A : -1.77494607 1.77494401 6.22988641
      B : 1.7749447 -1.77494537 6.22988641
      C : 1.77494469 1.77494539 -6.2298864
    pbc : True True True
PeriodicSite: Zn (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]
PeriodicSite: Ca (-4.617e-07, -4.583e-07, 4.199) [0.337, 0.337, 0.0]
PeriodicSite: Ca (1.775, 1.775, 2.031) [0.663, 0.663, 1.0]
PeriodicSite: N (1.775, 1.775, -4.407) [0.1463, 0.1463, 1.0]
PeriodicSite: N (-1.17e-06, -1.161e-06, 10.64) [0.8537, 0.8537, 0.0], 'final_structure': Structure Summary
Lattice
    abc : 6.71657237521833 6.716572372575555 6.716572365942796
 angles : 149.35361512156098 149.35361503928644 43.89107005660661
 volume : 78.50725125647503
      A : -1.77494607 1.77494401 6.22988641
      B : 1.7749447 -1.77494537 6.22988641
      C : 1.77494469 1.77494539 -6.2298864
    pbc : True True True
PeriodicSite: Zn (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]
PeriodicSite: Ca (-4.617e-07, -4.583e-07, 4.199) [0.337, 0.337, 0.0]
PeriodicSite: Ca (1.775, 1.775, 2.031) [0.663, 0.663, 1.0]
PeriodicSite: N (1.775, 1.775, -4.407) [0.1463, 0.1463, 1.0]
PeriodicSite: N (-1.17e-06, -1.161e-06, 10.64) [0.8537, 0.8537, 0.0], 'tdos': <pymatgen.electronic_structure.dos.Dos object at 0x00000278D84AED10>, 'idos': <pymatgen.electronic_structure.dos.Dos object at 0x00000278D8533E10>, 'pdos': [defaultdict(<class 'dict'>, {<Orbital.s: 0>: {<Spin.up: 1>: array([0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       2.900e-03, 4.300e-03, 2.700e-03, 2.300e-03, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00,
       0.000e+00, 0.000e+00, 4.000e-04, 3.190e-02, 9.200e-02, 3.079e-01,
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Lattice
    abc : 6.71657237521833 6.716572372575555 6.716572365942796
 angles : 149.35361512156098 149.35361503928644 43.89107005660661
 volume : 78.50725125647503
      A : -1.77494607 1.77494401 6.22988641
      B : 1.7749447 -1.77494537 6.22988641
      C : 1.77494469 1.77494539 -6.2298864
    pbc : True True True
PeriodicSite: Zn (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]
PeriodicSite: Ca (-4.617e-07, -4.583e-07, 4.199) [0.337, 0.337, 0.0]
PeriodicSite: Ca (1.775, 1.775, 2.031) [0.663, 0.663, 1.0]
PeriodicSite: N (1.775, 1.775, -4.407) [0.1463, 0.1463, 1.0]
PeriodicSite: N (-1.17e-06, -1.161e-06, 10.64) [0.8537, 0.8537, 0.0]}], 'md_data': [], 'vasp_version': '6.4.1', 'nionic_steps': 1}

Draw final structre:
Full Formula (Ca2 Zn1 N2)
Reduced Formula: Ca2ZnN2
abc   :   6.716572   6.716572   6.716572
angles: 149.353615 149.353615  43.891070
pbc   :       True       True       True
Sites (5)
  #  SP           a         b    c
---  ----  --------  --------  ---
  0  Zn    0         0           0
  1  Ca    0.336974  0.336974    0
  2  Ca    0.663026  0.663026    1
  3  N     0.146335  0.146335    1
  4  N     0.853665  0.853665    0
