Materials id 510709 / SrAsH3O5 / Pbca (61)

Phonon band structure

../../_images/mp-510709-band.png

Phonon DOS

../../_images/mp-510709-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-510709-tprops.png

POSCAR.yaml

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

lattice:
- [     7.4979199699999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.3501931000000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.0978693199999991 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.1352569100000000,  0.1750473700000000,  0.0851846500000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.6352569100000000,  0.3249526300000000,  0.9148153500000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.8647430900000000,  0.6750473700000000,  0.4148153500000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.3647430900000000,  0.8249526300000000,  0.5851846500000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.8647430900000000,  0.8249526300000000,  0.9148153500000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.3647430900000000,  0.6750473700000000,  0.0851846500000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.1352569100000000,  0.3249526300000000,  0.5851846500000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.6352569100000000,  0.1750473700000000,  0.4148153500000000 ]
  mass: 87.620000
- symbol: As # 9
  coordinates: [  0.6454695400000000,  0.0530441600000000,  0.1131580600000000 ]
  mass: 74.921600
- symbol: As # 10
  coordinates: [  0.1454695400000000,  0.4469558400000000,  0.8868419400000001 ]
  mass: 74.921600
- symbol: As # 11
  coordinates: [  0.3545304600000000,  0.5530441600000000,  0.3868419400000000 ]
  mass: 74.921600
- symbol: As # 12
  coordinates: [  0.8545304600000000,  0.9469558400000000,  0.6131580599999999 ]
  mass: 74.921600
- symbol: As # 13
  coordinates: [  0.3545304600000000,  0.9469558400000000,  0.8868419400000001 ]
  mass: 74.921600
- symbol: As # 14
  coordinates: [  0.8545304600000000,  0.5530441600000000,  0.1131580600000000 ]
  mass: 74.921600
- symbol: As # 15
  coordinates: [  0.6454695400000000,  0.4469558400000000,  0.6131580599999999 ]
  mass: 74.921600
- symbol: As # 16
  coordinates: [  0.1454695400000000,  0.0530441600000000,  0.3868419400000000 ]
  mass: 74.921600
- symbol: O  # 17
  coordinates: [  0.6975877800000000,  0.1643184700000000,  0.2157601600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1975877800000000,  0.3356815300000000,  0.7842398400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3024122200000000,  0.6643184700000000,  0.2842398400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8024122200000000,  0.8356815300000000,  0.7157601600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3024122200000000,  0.8356815300000000,  0.7842398400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8024122200000000,  0.6643184700000000,  0.2157601600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6975877800000000,  0.3356815300000000,  0.7157601600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1975877800000000,  0.1643184700000000,  0.2842398400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5762106700000000,  0.8775605300000000,  0.1603569200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0762106700000000,  0.6224394700000000,  0.8396430800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4237893300000000,  0.3775605300000000,  0.3396430800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9237893300000000,  0.1224394700000000,  0.6603569200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4237893300000000,  0.1224394700000000,  0.8396430800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9237893300000000,  0.3775605300000000,  0.1603569200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5762106700000000,  0.6224394700000000,  0.6603569200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0762106700000000,  0.8775605300000000,  0.3396430800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8292384900000001,  0.0398027300000000,  0.0463388400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3292384900000000,  0.4601972700000000,  0.9536611600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1707615100000000,  0.5398027300000000,  0.4536611600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6707615099999999,  0.9601972700000000,  0.5463388400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1707615100000000,  0.9601972700000000,  0.9536611600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6707615099999999,  0.5398027300000000,  0.0463388400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8292384900000001,  0.4601972700000000,  0.5463388400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3292384900000000,  0.0398027300000000,  0.4536611600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4864201500000000,  0.1587845700000000,  0.0556413500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9864201500000001,  0.3412154300000000,  0.9443586500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5135798499999999,  0.6587845700000000,  0.4443586500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0135798500000000,  0.8412154300000000,  0.5556413500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5135798499999999,  0.8412154300000000,  0.9443586500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0135798500000000,  0.6587845700000000,  0.0556413500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4864201500000000,  0.3412154300000000,  0.5556413500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9864201500000001,  0.1587845700000000,  0.4443586500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3612688300000000,  0.1017925700000000,  0.6543510299999999 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8612688300000000,  0.3982074300000000,  0.3456489700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6387311700000000,  0.6017925700000000,  0.8456489700000001 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1387311700000000,  0.8982074300000000,  0.1543510300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6387311700000000,  0.8982074300000000,  0.3456489700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1387311700000000,  0.6017925700000000,  0.6543510299999999 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3612688300000000,  0.3982074300000000,  0.1543510300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8612688300000000,  0.1017925700000000,  0.8456489700000001 ]
  mass: 15.999400
- symbol: H  # 57
  coordinates: [  0.7778905600000000,  0.2570053100000000,  0.1936555600000000 ]
  mass: 1.007940
- symbol: H  # 58
  coordinates: [  0.2778905600000000,  0.2429946900000000,  0.8063444400000001 ]
  mass: 1.007940
- symbol: H  # 59
  coordinates: [  0.2221094400000000,  0.7570053100000000,  0.3063444400000000 ]
  mass: 1.007940
- symbol: H  # 60
  coordinates: [  0.7221094400000000,  0.7429946900000000,  0.6936555599999999 ]
  mass: 1.007940
- symbol: H  # 61
  coordinates: [  0.2221094400000000,  0.7429946900000000,  0.8063444400000001 ]
  mass: 1.007940
- symbol: H  # 62
  coordinates: [  0.7221094400000000,  0.7570053100000000,  0.1936555600000000 ]
  mass: 1.007940
- symbol: H  # 63
  coordinates: [  0.7778905600000000,  0.2429946900000000,  0.6936555599999999 ]
  mass: 1.007940
- symbol: H  # 64
  coordinates: [  0.2778905600000000,  0.2570053100000000,  0.3063444400000000 ]
  mass: 1.007940
- symbol: H  # 65
  coordinates: [  0.4429903100000000,  0.1767141000000000,  0.6193702900000000 ]
  mass: 1.007940
- symbol: H  # 66
  coordinates: [  0.9429903100000000,  0.3232859000000000,  0.3806297100000000 ]
  mass: 1.007940
- symbol: H  # 67
  coordinates: [  0.5570096900000000,  0.6767141000000000,  0.8806297100000000 ]
  mass: 1.007940
- symbol: H  # 68
  coordinates: [  0.0570096900000000,  0.8232859000000000,  0.1193702900000000 ]
  mass: 1.007940
- symbol: H  # 69
  coordinates: [  0.5570096900000000,  0.8232859000000000,  0.3806297100000000 ]
  mass: 1.007940
- symbol: H  # 70
  coordinates: [  0.0570096900000000,  0.6767141000000000,  0.6193702900000000 ]
  mass: 1.007940
- symbol: H  # 71
  coordinates: [  0.4429903100000000,  0.3232859000000000,  0.1193702900000000 ]
  mass: 1.007940
- symbol: H  # 72
  coordinates: [  0.9429903100000000,  0.1767141000000000,  0.8806297100000000 ]
  mass: 1.007940
- symbol: H  # 73
  coordinates: [  0.3986981300000000,  0.1055748000000000,  0.7227629700000000 ]
  mass: 1.007940
- symbol: H  # 74
  coordinates: [  0.8986981300000000,  0.3944252000000000,  0.2772370300000000 ]
  mass: 1.007940
- symbol: H  # 75
  coordinates: [  0.6013018700000000,  0.6055748000000000,  0.7772370300000000 ]
  mass: 1.007940
- symbol: H  # 76
  coordinates: [  0.1013018700000000,  0.8944252000000000,  0.2227629700000000 ]
  mass: 1.007940
- symbol: H  # 77
  coordinates: [  0.6013018700000000,  0.8944252000000000,  0.2772370300000000 ]
  mass: 1.007940
- symbol: H  # 78
  coordinates: [  0.1013018700000000,  0.6055748000000000,  0.7227629700000000 ]
  mass: 1.007940
- symbol: H  # 79
  coordinates: [  0.3986981300000000,  0.3944252000000000,  0.2227629700000000 ]
  mass: 1.007940
- symbol: H  # 80
  coordinates: [  0.8986981300000000,  0.1055748000000000,  0.7772370300000000 ]
  mass: 1.007940
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
- 77
- 78
- 79
- 80

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