Materials id 6046 / Na4UC3O11 / bdt

Phonon band structure

../../_images/mp-6046-band.png

Phonon DOS

../../_images/mp-6046-dos.png

Thermal properties at constant volume

../../_images/mp-6046-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     9.3224757900000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.6612378799999998,     8.0735008599999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.9674334899999995 ] # c
points:
- symbol: C  # 1
  coordinates: [  0.0767095300000000,  0.7472437100000000,  0.1281948300000000 ]
  mass: 12.010700
- symbol: C  # 2
  coordinates: [  0.6705341700000000,  0.9232904700000000,  0.1281948300000000 ]
  mass: 12.010700
- symbol: C  # 3
  coordinates: [  0.2527562900000000,  0.3294658300000000,  0.1281948300000000 ]
  mass: 12.010700
- symbol: C  # 4
  coordinates: [  0.9232904700000000,  0.6705341700000000,  0.3718051700000000 ]
  mass: 12.010700
- symbol: C  # 5
  coordinates: [  0.3294658300000000,  0.2527562900000000,  0.3718051700000000 ]
  mass: 12.010700
- symbol: C  # 6
  coordinates: [  0.7472437100000000,  0.0767095300000000,  0.3718051700000000 ]
  mass: 12.010700
- symbol: C  # 7
  coordinates: [  0.9232904700000000,  0.2527562900000000,  0.8718051700000000 ]
  mass: 12.010700
- symbol: C  # 8
  coordinates: [  0.3294658300000000,  0.0767095300000000,  0.8718051700000000 ]
  mass: 12.010700
- symbol: C  # 9
  coordinates: [  0.7472437100000000,  0.6705341700000000,  0.8718051700000000 ]
  mass: 12.010700
- symbol: C  # 10
  coordinates: [  0.0767095300000000,  0.3294658300000000,  0.6281948300000000 ]
  mass: 12.010700
- symbol: C  # 11
  coordinates: [  0.6705341700000000,  0.7472437100000000,  0.6281948300000000 ]
  mass: 12.010700
- symbol: C  # 12
  coordinates: [  0.2527562900000000,  0.9232904700000000,  0.6281948300000000 ]
  mass: 12.010700
- symbol: O  # 13
  coordinates: [  0.1437307300000000,  0.3773175200000000,  0.1422999900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2335867800000000,  0.8562692700000000,  0.1422999900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6226824800000000,  0.7664132200000000,  0.1422999900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8562692700000000,  0.2335867800000000,  0.3577000100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7664132200000000,  0.6226824800000000,  0.3577000100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3773175200000000,  0.1437307300000000,  0.3577000100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8562692700000000,  0.6226824800000000,  0.8577000100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7664132200000000,  0.1437307300000000,  0.8577000100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3773175200000000,  0.2335867800000000,  0.8577000100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1437307300000000,  0.7664132200000000,  0.6422999900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2335867800000000,  0.3773175200000000,  0.6422999900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6226824800000000,  0.8562692700000000,  0.6422999900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0478153500000000,  0.5953635900000001,  0.1189035800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5475482300000000,  0.9521846500000000,  0.1189035800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4046364100000000,  0.4524517700000000,  0.1189035800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9521846500000000,  0.5475482300000000,  0.3810964200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4524517700000000,  0.4046364100000000,  0.3810964200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5953635900000001,  0.0478153500000000,  0.3810964200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9521846500000000,  0.4046364100000000,  0.8810964200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4524517700000000,  0.0478153500000000,  0.8810964200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5953635900000001,  0.5475482300000000,  0.8810964200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0478153500000000,  0.4524517700000000,  0.6189035800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5475482300000000,  0.5953635900000001,  0.6189035800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4046364100000000,  0.9521846500000000,  0.6189035800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9647093600000000,  0.7853929400000000,  0.1230174300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8206835800000000,  0.0352906400000000,  0.1230174300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2146070600000000,  0.1793164200000000,  0.1230174300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0352906400000000,  0.8206835800000000,  0.3769825700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1793164200000000,  0.2146070600000000,  0.3769825700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7853929400000000,  0.9647093600000000,  0.3769825700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0352906400000000,  0.2146070600000000,  0.8769825700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1793164200000000,  0.9647093600000000,  0.8769825700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7853929400000000,  0.8206835800000000,  0.8769825700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9647093600000000,  0.1793164200000000,  0.6230174300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8206835800000000,  0.7853929400000000,  0.6230174300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2146070600000000,  0.0352906400000000,  0.6230174300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5135103000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9864897000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4864897000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0135103000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2276366600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2723633400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7723633400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7276366600000000 ]
  mass: 15.999400
- symbol: Na # 57
  coordinates: [  0.8702952300000000,  0.3080154200000000,  0.1249131200000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.4377202100000000,  0.1297047700000000,  0.1249131200000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.6919845800000000,  0.5622797899999999,  0.1249131200000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.1297047700000000,  0.4377202100000000,  0.3750868800000000 ]
  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.5622797899999999,  0.6919845800000000,  0.3750868800000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.3080154200000000,  0.8702952300000000,  0.3750868800000000 ]
  mass: 22.989769
- symbol: Na # 63
  coordinates: [  0.1297047700000000,  0.6919845800000000,  0.8750868800000000 ]
  mass: 22.989769
- symbol: Na # 64
  coordinates: [  0.5622797899999999,  0.8702952300000000,  0.8750868800000000 ]
  mass: 22.989769
- symbol: Na # 65
  coordinates: [  0.3080154200000000,  0.4377202100000000,  0.8750868800000000 ]
  mass: 22.989769
- symbol: Na # 66
  coordinates: [  0.8702952300000000,  0.5622797899999999,  0.6249131200000000 ]
  mass: 22.989769
- symbol: Na # 67
  coordinates: [  0.4377202100000000,  0.3080154200000000,  0.6249131200000000 ]
  mass: 22.989769
- symbol: Na # 68
  coordinates: [  0.6919845800000000,  0.1297047700000000,  0.6249131200000000 ]
  mass: 22.989769
- symbol: Na # 69
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 70
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 71
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 72
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: U  # 73
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3706411900000000 ]
  mass: 238.028910
- symbol: U  # 74
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1293588100000000 ]
  mass: 238.028910
- symbol: U  # 75
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6293588100000000 ]
  mass: 238.028910
- symbol: U  # 76
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8706411900000000 ]
  mass: 238.028910
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license