Materials id 3374 / Nd4Au2O9 / bdt

Phonon band structure

../../_images/mp-3374-band.png

Phonon DOS

../../_images/mp-3374-dos.png

Thermal properties at constant volume

../../_images/mp-3374-tprops.png

POSCAR.yaml

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

lattice:
- [    11.8735220500000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.1137864700000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.9134693899999995 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.6163178200000000,  0.0579254000000000,  0.9462812300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3836821800000000,  0.0579254000000000,  0.5537187700000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8836821800000000,  0.4420746000000000,  0.4462812300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1163178200000000,  0.4420746000000000,  0.0537187700000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3836821800000000,  0.9420746000000000,  0.0537187700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6163178200000000,  0.9420746000000000,  0.4462812300000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1163178200000000,  0.5579254000000000,  0.5537187700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8836821800000000,  0.5579254000000000,  0.9462812300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8365787400000000,  0.0603708000000000,  0.8527328600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1634212600000000,  0.0603708000000000,  0.6472671400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6634212600000000,  0.4396292000000000,  0.3527328600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3365787400000000,  0.4396292000000000,  0.1472671400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1634212600000000,  0.9396292000000001,  0.1472671400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8365787400000000,  0.9396292000000001,  0.3527328600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8024546100000000,  0.3762447700000000,  0.6576841700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3365787400000000,  0.5603707999999999,  0.6472671400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5770247800000000,  0.3857987100000000,  0.5882607100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4229752200000000,  0.3857987100000000,  0.9117392900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9229752200000000,  0.1142012900000000,  0.0882607100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0770247800000000,  0.1142012900000000,  0.4117392900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4229752200000000,  0.6142012900000000,  0.4117392900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5770247800000000,  0.6142012900000000,  0.0882607100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0770247800000000,  0.8857987100000000,  0.9117392900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9229752200000000,  0.8857987100000000,  0.5882607100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5000000000000000,  0.9759992100000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0000000000000000,  0.5240007900000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5000000000000000,  0.0240007900000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.4759992100000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6975453900000000,  0.8762447700000000,  0.6576841700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3024546100000000,  0.8762447700000000,  0.8423158300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8024546100000000,  0.6237552300000000,  0.1576841700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1975453900000000,  0.6237552300000000,  0.3423158300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3024546100000000,  0.1237552300000000,  0.3423158300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6975453900000000,  0.1237552300000000,  0.1576841700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1975453900000000,  0.3762447700000000,  0.8423158300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6634212600000000,  0.5603707999999999,  0.8527328600000000 ]
  mass: 15.999400
- symbol: Nd # 37
  coordinates: [  0.9878360500000000,  0.2576466100000000,  0.5892998200000000 ]
  mass: 144.242000
- symbol: Nd # 38
  coordinates: [  0.0121639500000000,  0.2576466100000000,  0.9107001800000000 ]
  mass: 144.242000
- symbol: Nd # 39
  coordinates: [  0.5121639500000000,  0.2423533900000000,  0.0892998200000000 ]
  mass: 144.242000
- symbol: Nd # 40
  coordinates: [  0.4878360500000000,  0.2423533900000000,  0.4107001800000000 ]
  mass: 144.242000
- symbol: Nd # 41
  coordinates: [  0.0121639500000000,  0.7423533900000000,  0.4107001800000000 ]
  mass: 144.242000
- symbol: Nd # 42
  coordinates: [  0.9878360500000000,  0.7423533900000000,  0.0892998200000000 ]
  mass: 144.242000
- symbol: Nd # 43
  coordinates: [  0.4878360500000000,  0.7576466100000000,  0.9107001800000000 ]
  mass: 144.242000
- symbol: Nd # 44
  coordinates: [  0.5121639500000000,  0.7576466100000000,  0.5892998200000000 ]
  mass: 144.242000
- symbol: Nd # 45
  coordinates: [  0.6593658999999999,  0.1982421400000000,  0.7645245200000000 ]
  mass: 144.242000
- symbol: Nd # 46
  coordinates: [  0.3406341000000000,  0.1982421400000000,  0.7354754800000000 ]
  mass: 144.242000
- symbol: Nd # 47
  coordinates: [  0.8406341000000001,  0.3017578600000000,  0.2645245200000000 ]
  mass: 144.242000
- symbol: Nd # 48
  coordinates: [  0.1593659000000000,  0.3017578600000000,  0.2354754800000000 ]
  mass: 144.242000
- symbol: Nd # 49
  coordinates: [  0.3406341000000000,  0.8017578600000000,  0.2354754800000000 ]
  mass: 144.242000
- symbol: Nd # 50
  coordinates: [  0.6593658999999999,  0.8017578600000000,  0.2645245200000000 ]
  mass: 144.242000
- symbol: Nd # 51
  coordinates: [  0.1593659000000000,  0.6982421400000000,  0.7354754800000000 ]
  mass: 144.242000
- symbol: Nd # 52
  coordinates: [  0.8406341000000001,  0.6982421400000000,  0.7645245200000000 ]
  mass: 144.242000
- symbol: Au # 53
  coordinates: [  0.7281248700000000,  0.4192162300000000,  0.5107690400000000 ]
  mass: 196.966569
- symbol: Au # 54
  coordinates: [  0.2718751300000000,  0.4192162300000000,  0.9892309600000000 ]
  mass: 196.966569
- symbol: Au # 55
  coordinates: [  0.7718751300000000,  0.0807837700000000,  0.0107690400000000 ]
  mass: 196.966569
- symbol: Au # 56
  coordinates: [  0.2281248700000000,  0.0807837700000000,  0.4892309600000000 ]
  mass: 196.966569
- symbol: Au # 57
  coordinates: [  0.2718751300000000,  0.5807837700000000,  0.4892309600000000 ]
  mass: 196.966569
- symbol: Au # 58
  coordinates: [  0.7281248700000000,  0.5807837700000000,  0.0107690400000000 ]
  mass: 196.966569
- symbol: Au # 59
  coordinates: [  0.2281248700000000,  0.9192162300000000,  0.9892309600000000 ]
  mass: 196.966569
- symbol: Au # 60
  coordinates: [  0.7718751300000000,  0.9192162300000000,  0.5107690400000000 ]
  mass: 196.966569
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

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.

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