WAWASAN4D XYZ：ase.io.xyz — ASE documentation - DTU

Name: WAWASAN4D XYZ：ase.io.xyz — ASE documentation - DTU
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wawasan4d xyz supraslot def write_xyz fileobj, images, comment = '', fmt = ' %22.15f ': comment = comment. rstrip if ' \n ' in comment: raise ValueError 'Comment line should not have line breaks.' for atoms in images: natoms = len atoms fileobj. write ' %d \n %s \n ' % natoms, comment for s, x, y, z in zip atoms. symbols, atoms. positions: fileobj. write

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