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crystal-lab-data

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Tags:
materials-science
crystal-structure
dft
quantum-espresso
crystallm
mace
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License:
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zer0contextlost commited on
Commit
e29344b
·
verified ·
1 Parent(s): cdde5d6

data: 5832 structures, 12 DFT jobs

Browse files
Files changed (10) hide show
  1. dft/2571/phonon/d008/forces.npy +3 -0
  2. dft/2571/phonon/d008/scf.out.gz +2 -2
  3. dft/2571/phonon/d009/forces.npy +3 -0
  4. dft/2571/phonon/d009/scf.in +88 -0
  5. dft/2571/phonon/d009/scf.out.gz +3 -0
  6. dft/2571/phonon/d010/forces.npy +3 -0
  7. dft/2571/phonon/d010/scf.in +88 -0
  8. dft/2571/phonon/d010/scf.out.gz +3 -0
  9. dft/2571/phonon/phonon.json +32 -0
  10. dft/2571/phonon/phonopy_params.yaml +722 -0
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+ {
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+ "supercell_atoms": 40,
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+ "min_freq_q": [
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+ "mesh": [
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+ 10,
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+ 10
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+ ],
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+ "gamma_acoustic_THz": [
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+ -0.0,
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+ 0.0,
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+ 0.0
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+ ],
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+ "max_freq_THz": 5.99,
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+ "status": "stable",
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+ "hours": 77.83,
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+ "finished": 1794226220.2581406
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+ phonopy:
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3
+ frequency_unit_conversion_factor: 15.633302
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+ symmetry_tolerance: 1.00000e-03
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+
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+ physical_unit:
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+ atomic_mass: "AMU"
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+ length: "angstrom"
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+ force: "eV/angstrom"
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+ force_constants: "eV/angstrom^2"
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+
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+ space_group:
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+ type: "P4/nmm"
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+ number: 129
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+ Hall_symbol: "P 4ab 2ab -1ab"
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+ primitive_matrix:
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+ - [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]
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+ supercell_matrix:
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+ - [ 0, 2, 0 ]
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+ - [ 0, 0, 1 ]
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+ primitive_cell:
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+ lattice:
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+ - [ 4.671771661734946, 0.000000000000000, 0.000000000000000 ] # a
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+ points:
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+ coordinates: [ 0.499999989539841, 0.000000000000000, 0.758719439672789 ]
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+ coordinates: [ 0.000000000000000, 0.499999989539841, 0.241280379304390 ]
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+ mass: 137.327000
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+ - symbol: Cd # 3
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+ coordinates: [ 0.499999989539841, 0.499999989539841, 0.499999909488589 ]
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+ mass: 112.411000
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+ - symbol: Cd # 4
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+ coordinates: [ 0.000000000000000, 0.000000000000000, 0.499999909488589 ]
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+ mass: 112.411000
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+ - symbol: Ge # 5
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+ coordinates: [ 0.499999989539841, 0.000000000000000, 0.105368451109060 ]
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+ mass: 72.640000
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+ - symbol: Ge # 6
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+ coordinates: [ 0.000000000000000, 0.499999989539841, 0.894631367868118 ]
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+ mass: 72.640000
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+ - symbol: Pd # 7
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+ coordinates: [ 0.499999989539841, 0.499999989539841, 0.000000000000000 ]
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+ mass: 106.420000
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+ coordinates: [ 0.000000000000000, 0.499999989539841, 0.656912345532831 ]
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+ mass: 106.420000
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+ reciprocal_lattice: # without 2pi
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+ - [ 0.214051557397527, 0.000000000000000, 0.000000000000000 ] # a*
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+ - [ 0.000000000000000, 0.214051557397527, 0.000000000000000 ] # b*
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+ - [ 0.000000000000000, 0.000000000000000, 0.094624064883003 ] # c*
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+ unit_cell:
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+ mass: 106.420000
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+ mass: 106.420000
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+ reduced_to: 8
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+ reduced_to: 10
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+ - [ 0.000000000000000, 0.000000000000000, 10.568136142073826 ] # c
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+ points:
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+ - symbol: Ba # 2
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+ reduced_to: 1
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+ - symbol: Ba # 5
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+ coordinates: [ 0.000000000000000, 0.249999994769921, 0.241280379304389 ]
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