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ÖÁ×ðľ³æ (ÕýʽдÊÖ)

[ÇóÖú] ¹ØÓÚphonopyµÄСÎÊÌâ

×î½üÔÚѧϰÓÃvasp+phonopy¼ÆËãÉù×ӯף¬¼ÆËãµÃµ½µÄband.yamlÖеÄÒ»¸öÐ鯵ºÍÆä¶ÔÓ¦µÄ±¾Õ÷ʸÈçÏ£º
- q-position: [    0.5255920,    0.5255920,    0.1767160 ]
  distance:    0.2870686
  band:
  - # 1
    frequency:   -1.4259822352
    eigenvector:
    - # atom 1
      - [  0.14561211260715,  0.00000000000000 ]
      - [  0.03509894774756, -0.00000015666462 ]
      - [  0.34061110125734,  0.01612287460311 ]
    - # atom 2
      - [ -0.08318758751340, -0.11951030341196 ]
      - [ -0.02005175264656, -0.02880734886816 ]
      - [ -0.20782244613959, -0.27034367065970 ]
    - # atom 3
      - [  0.08157831135194,  0.23101041259070 ]
      - [  0.01966378517729,  0.05568346437343 ]
      - [  0.35094610894859,  0.16130055489513 ]
    - # atom 4
      - [ -0.23620580636816,  0.06502037101037 ]
      - [ -0.05693571913546,  0.01567279613385 ]
      - [ -0.33288055759354, -0.19588663755306 ]
    - # atom 5
      - [  0.02206469297851,  0.16082936630062 ]
      - [  0.00531853429220,  0.03876671174143 ]
      - [  0.17716072766988,  0.05601644679558 ]
    - # atom 6
      - [ -0.01492382073391, -0.06488722791250 ]
      - [ -0.00359723225148, -0.01564060542936 ]
      - [  0.18002283559275, -0.04983936595134 ]
    - # atom 7
      - [ -0.14460503441574,  0.07377207983048 ]
      - [ -0.03485596152589,  0.01778220156127 ]
      - [ -0.14718667573039, -0.11340127083749 ]
    - # atom 8
      - [  0.06178180584755, -0.02482098381777 ]
      - [  0.01489203765157, -0.00598296186286 ]
      - [ -0.06194041230870, -0.17622590347708 ]
    - # atom 9
      - [ -0.04852755147816,  0.09290472130807 ]
      - [ -0.01169715908608,  0.02239390350195 ]
      - [ -0.13224965507699,  0.25318848723587 ]

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