VASP

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3:24 PM

@Pranoy, you can check this output

generated by phonopy
   1.0
     4.0300339999999997    0.0000000000000000    0.0000000000000000
     0.0000000000000000    4.0300339999999997    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.7133940000000001
H He Li
   4    2    2
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000
  0.5000000000000000  0.0000000000000000  0.2500000000000000
  0.5000000000000000  0.5000000000000000  0.5000000000000000
  0.0000000000000000  0.5000000000000000  0.7500000000000000

Above is your POSCAR in <100> conventional system

phonopy_version: '2.12.0'
space_group_type: 'I-4m2'
space_group_number: 119
point_group_type: '-42m'
space_group_operations:
- rotation: # 1
  - [ 1,  0 , 0]
  - [ 0,  1 , 0]
  - [ 0,  0 , 1]
  translation: [ 0.00000,  0.00000,  0.00000 ]
- rotation: # 2
  - [ 0, -1 , 0]
  - [ 0, -1 , 1]
  - [ 1, -1 , 0]
  translation: [ 0.00000,  0.00000,  0.00000 ]
- rotation: # 3
  - [ 0,  1 ,-1]
  - [ 1,  0 ,-1]
  - [ 0,  0 ,-1]
  translation: [ 0.00000,  0.00000,  0.00000 ]
- rotation: # 4
  - [-1,  0 , 1]

6 hours later…