Datasets:
foundry-ml
/
elastic_tensor_v1-1

Dataset card Data Studio Files
xet
 Community
material_id
stringlengths
4
9
formula
stringlengths
1
11
nsites
int64
2
152
space_group
int64
4
229
volume
float64
15.9
2.4k
structure
stringlengths
226
6.19k
cif
stringlengths
1.55k
9.72k
poscar
stringlengths
156
4.68k
elastic_anisotropy
float64
0
397
G_Reuss
float64
1.87
521
G_VRH
float64
2.72
523
G_Voigt
float64
3.57
525
K_Reuss
float64
4.71
436
K_VRH
float64
6.48
436
K_Voigt
float64
6.48
436
poisson_ratio
float64
0.04
0.47
compliance_tensor
stringlengths
450
606
elastic_tensor
stringlengths
306
606
elastic_tensor_original
stringlengths
306
606
mp-12564
LiSbAu
12
216
267.710852
Full Formula (Li4 Sb4 Au4) Reduced Formula: LiSbAu abc : 6.444986 6.444986 6.444986 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- ---- ---- 0 Li 0 0 0 1 Li 0 0.5 0.5 2 Li 0.5 0 0.5 3 Li 0.5 0.5 0 4 Sb 0.75 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Li4 Sb4 Au4 1.0 6.444986 0.000000 0.000000 0.000000 6.444986 0.000000 0.000000 0.000000 6.444986 Li Sb Au 4 4 4 direct 0.000000 0.000000 0.000000 Li 0.000000 0.500000 0.500000 Li 0.500000 0.000000 0.500000 Li 0.500000 0.500000 0.000000 Li 0.750000 0.250000 0.250000 Sb 0.750000 0.750000 0.750000 Sb 0.250000 0.250000 0.7...
0.54034
6.546984
6.900744
7.254503
55.447121
55.447121
55.447121
0.440251
[[ 0.07367232 -0.03382995 -0.03383062 0. 0. 0. ] [-0.03382995 0.07367227 -0.03383065 0. 0. 0. ] [-0.03383062 -0.03383065 0.07367306 0. 0. 0. ] [ 0. 0. 0. 0.1112327 0. 0. ] [ 0. 0. ...
[[61.64850541 52.34641872 52.34641509 0. 0. 0. ] [52.34641872 61.64859414 52.34645924 0. 0. 0. ] [52.34641509 52.34645924 61.64840196 0. 0. 0. ] [ 0. 0. 0. 8.99016228 0. 0. ] [ 0. 0. ...
[[61.64850541 52.34641872 52.34641509 0. 0. 0. ] [52.34641872 61.64859414 52.34645924 0. 0. 0. ] [52.34641509 52.34645924 61.64840196 0. 0. 0. ] [ 0. 0. 0. 8.99016228 0. 0. ] [ 0. 0. ...
mp-12565
MnAu4
10
87
174.905886
Full Formula (Mn2 Au8) Reduced Formula: MnAu4 abc : 6.583918 6.583918 4.034927 angles: 90.000000 90.000000 90.000000 Sites (10) # SP a b c --- ---- -------- -------- --- 0 Mn 0 0 0 1 Mn 0.5 0.5 0.5 2 Au 0.705156 0.101393 0.5 3 Au ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mn2 Au8 1.0 6.583918 -0.000000 0.000000 0.000000 6.583918 0.000000 0.000000 0.000000 4.034927 Mn Au 2 8 direct 0.000000 0.000000 0.000000 Mn 0.500000 0.500000 0.500000 Mn 0.705156 0.101393 0.500000 Au 0.101393 0.294844 0.500000 Au 0.898607 0.705156 0.500000 Au 0.294844 0.898607 0.500000 Au 0.205156 0.601393 0.000000 Au...
1.068451
27.941129
30.926443
33.911757
128.544694
128.546024
128.547353
0.388638
[[ 1.51311688e-02 -2.38421947e-03 -1.01173047e-02 6.74143711e-05 7.34022954e-05 -2.75227778e-03] [-2.38421947e-03 1.53189563e-02 -1.03197833e-02 -7.39233923e-05 -6.77398800e-05 2.92668867e-03] [-1.01173047e-02 -1.03197833e-02 2.29718852e-02 8.87133827e-06 -7.92325280e-06 -1.73887981e-04] [ 6.74143711e-05...
[[ 1.62512680e+02 1.04200454e+02 1.18418841e+02 -2.22482724e-01 -2.04531019e-01 4.52735875e+00] [ 1.04200454e+02 1.62442109e+02 1.18831491e+02 2.04813044e-01 2.22634343e-01 -4.66784972e+00] [ 1.18418841e+02 1.18831491e+02 1.49069819e+02 -2.55892859e-02 2.57275124e-02 1.12816687e-01] [-2.22482724e-01...
[[ 1.62512681e+02 1.04200454e+02 1.18418841e+02 -2.22482725e-01 -2.04531033e-01 4.52735871e+00] [ 1.04200454e+02 1.62442109e+02 1.18831491e+02 2.04813045e-01 2.22634357e-01 -4.66784968e+00] [ 1.18418841e+02 1.18831491e+02 1.49069819e+02 -2.55892867e-02 2.57275117e-02 1.12816700e-01] [-2.22482725e-01...
mp-12571
HfBeSi
6
194
85.005834
Full Formula (Hf2 Be2 Si2) Reduced Formula: HfBeSi abc : 3.706526 3.706525 7.144701 angles: 90.000000 90.000000 120.000005 Sites (6) # SP a b c --- ---- -------- -------- ---- 0 Hf 0 0 0 1 Hf 0 0 0.5 2 Be 0.333333 0.666667 0.25 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf2 Be2 Si2 1.0 3.706526 0.000000 0.000000 -1.853263 3.209945 0.000000 0.000000 0.000000 7.144701 Hf Be Si 2 2 2 direct 0.000000 0.000000 0.000000 Hf 0.000000 0.000000 0.500000 Hf 0.333333 0.666667 0.250000 Be 0.666667 0.333333 0.750000 Be 0.333333 0.666667 0.750000 Si 0.666667 0.333333 0.250000 Si
0.126965
116.388992
117.762834
119.136676
146.980476
147.636455
148.292433
0.184942
[[ 3.67849431e-03 -6.26391218e-04 -1.01895225e-03 0.00000000e+00 0.00000000e+00 2.93203373e-06] [-6.26391218e-04 3.65229171e-03 -9.94055811e-04 0.00000000e+00 0.00000000e+00 -2.77581354e-06] [-1.01895225e-03 -9.94055811e-04 4.75163725e-03 0.00000000e+00 0.00000000e+00 -6.25230219e-08] [ 0.00000000e+00...
[[ 3.07187194e+02 7.48770676e+01 8.15384344e+01 0.00000000e+00 0.00000000e+00 -7.99580500e-02] [ 7.48770676e+01 3.08583428e+02 8.06133321e+01 0.00000000e+00 0.00000000e+00 7.46481050e-02] [ 8.15384344e+01 8.06133321e+01 2.44803604e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 3.07187194e+02 7.48770676e+01 8.15384344e+01 0.00000000e+00 0.00000000e+00 -7.99580500e-02] [ 7.48770676e+01 3.08583428e+02 8.06133321e+01 0.00000000e+00 0.00000000e+00 7.46481050e-02] [ 8.15384344e+01 8.06133321e+01 2.44803604e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
mp-12580
Li2CdSn
16
225
306.336982
Full Formula (Li8 Cd4 Sn4) Reduced Formula: Li2CdSn abc : 6.741137 6.741137 6.741137 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Li 0.75 0.25 0.25 1 Li 0.25 0.75 0.75 2 Li 0.75 0.75 0.75 3 Li 0.25 0.25 0.25 4 Li...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Li8 Cd4 Sn4 1.0 6.741137 0.000000 0.000000 0.000000 6.741137 0.000000 0.000000 0.000000 6.741137 Li Cd Sn 8 4 4 direct 0.750000 0.250000 0.250000 Li 0.250000 0.750000 0.750000 Li 0.750000 0.750000 0.750000 Li 0.250000 0.250000 0.250000 Li 0.250000 0.250000 0.750000 Li 0.750000 0.750000 0.250000 Li 0.250000 0.750000 0.2...
3.790084
15.116872
20.846292
26.575713
36.738944
36.738944
36.738944
0.261417
[[ 0.04534291 -0.01813668 -0.01813476 0. 0. 0. ] [-0.01813668 0.0453429 -0.0181344 0. 0. 0. ] [-0.01813476 -0.0181344 0.04534495 0. 0. 0. ] [ 0. 0. 0. 0.02561355 0. 0. ] [ 0. 0. ...
[[47.24283231 31.48957017 31.48712198 0. 0. 0. ] [31.48957017 47.24249711 31.48686558 0. 0. 0. ] [31.48712198 31.48686558 47.2380499 0. 0. 0. ] [ 0. 0. 0. 39.04182923 0. 0. ] [ 0. 0. ...
[[47.24283231 31.48957017 31.48712198 0. 0. 0. ] [31.48957017 47.24249711 31.48686558 0. 0. 0. ] [31.48712198 31.48686558 47.2380499 0. 0. 0. ] [ 0. 0. 0. 39.04182923 0. 0. ] [ 0. 0. ...
mp-12585
CrRh3
4
221
55.215299
Full Formula (Cr1 Rh3) Reduced Formula: CrRh3 abc : 3.807908 3.807908 3.807908 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Cr 0 0 0 1 Rh 0 0.5 0.5 2 Rh 0.5 0.5 0 3 Rh 0.5 0 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Cr1 Rh3 1.0 3.807908 0.000000 0.000000 0.000000 3.807908 0.000000 0.000000 0.000000 3.807908 Cr Rh 1 3 direct 0.000000 0.000000 0.000000 Cr 0.000000 0.500000 0.500000 Rh 0.500000 0.500000 0.000000 Rh 0.500000 0.000000 0.500000 Rh
0.38253
145.710982
151.284869
156.858756
229.774545
229.774545
229.774545
0.230044
[[ 0.00355985 -0.00105462 -0.00105455 0. 0. 0. ] [-0.00105462 0.00355983 -0.00105458 0. 0. 0. ] [-0.00105455 -0.00105458 0.00355991 0. 0. 0. ] [ 0. 0. 0. 0.00528557 0. 0. ] [ 0. 0. ...
[[374.25034846 157.54231819 157.53366816 0. 0. 0. ] [157.54231819 374.25430262 157.53706965 0. 0. 0. ] [157.53366816 157.53706965 374.24014547 0. 0. 0. ] [ 0. 0. 0. 189.19431665 0. 0. ] [ 0. 0. ...
[[374.25034846 157.54231819 157.53366816 0. 0. 0. ] [157.54231819 374.25430262 157.53706965 0. 0. 0. ] [157.53366816 157.53706965 374.24014547 0. 0. 0. ] [ 0. 0. 0. 189.19431665 0. 0. ] [ 0. 0. ...
mp-12593
ScIr3
4
221
61.581208
Full Formula (Sc1 Ir3) Reduced Formula: ScIr3 abc : 3.948960 3.948960 3.948960 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Sc 0 0 0 1 Ir 0 0.5 0.5 2 Ir 0.5 0.5 0 3 Ir 0.5 0 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc1 Ir3 1.0 3.948960 0.000000 0.000000 0.000000 3.948960 0.000000 0.000000 0.000000 3.948960 Sc Ir 1 3 direct 0.000000 0.000000 0.000000 Sc 0.000000 0.500000 0.500000 Ir 0.500000 0.500000 0.000000 Ir 0.500000 0.000000 0.500000 Ir
1.264692
98.60522
111.07574
123.546259
242.655336
242.655336
242.655336
0.301424
[[ 0.00587701 -0.00225166 -0.00225167 0. 0. 0. ] [-0.00225166 0.00587702 -0.00225167 0. 0. 0. ] [-0.00225167 -0.00225167 0.00587705 0. 0. 0. ] [ 0. 0. 0. 0.00606415 0. 0. ] [ 0. 0. ...
[[324.67023303 201.64858358 201.64842626 0. 0. 0. ] [201.64858358 324.66937345 201.64806446 0. 0. 0. ] [201.64842626 201.64806446 324.66826561 0. 0. 0. ] [ 0. 0. 0. 164.90344611 0. 0. ] [ 0. 0. ...
[[324.67023303 201.64858358 201.64842626 0. 0. 0. ] [201.64858358 324.66937345 201.64806446 0. 0. 0. ] [201.64842626 201.64806446 324.66826561 0. 0. 0. ] [ 0. 0. 0. 164.90344611 0. 0. ] [ 0. 0. ...
mp-12595
MoRh
4
51
59.616043
Full Formula (Mo2 Rh2) Reduced Formula: MoRh abc : 2.766089 4.445587 4.848059 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- ---- -------- 0 Mo 0 0.75 0.829029 1 Mo 0 0.25 0.170971 2 Rh 0.5 0.75 0.325586 3 Rh 0.5 0.25 0.6744...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mo2 Rh2 1.0 2.766089 0.000000 0.000000 0.000000 4.445587 0.000000 0.000000 0.000000 4.848059 Mo Rh 2 2 direct 0.000000 0.750000 0.829029 Mo 0.000000 0.250000 0.170971 Mo 0.500000 0.750000 0.325586 Rh 0.500000 0.250000 0.674414 Rh
0.174711
131.520829
133.777119
136.03341
265.880519
266.300255
266.719991
0.28485
[[ 0.00241842 -0.00074461 -0.00056719 0. 0. 0. ] [-0.00074461 0.00263107 -0.00050398 0. 0. 0. ] [-0.00056719 -0.00050398 0.00234317 0. 0. 0. ] [ 0. 0. 0. 0.00866324 0. 0. ] [ 0. 0. ...
[[504.17982292 173.1996059 159.29556822 0. 0. 0. ] [173.1996059 455.9042933 139.98283034 0. 0. 0. ] [159.29556822 139.98283034 495.43978944 0. 0. 0. ] [ 0. 0. 0. 115.43018983 0. 0. ] [ 0. 0. ...
[[495.43978944 159.29556822 139.98283034 0. 0. 0. ] [159.29556822 504.17982292 173.1996059 0. 0. 0. ] [139.98283034 173.1996059 455.9042933 0. 0. 0. ] [ 0. 0. 0. 105.63912431 0. 0. ] [ 0. 0. ...
mp-126
Pt
4
225
62.871878
Full Formula (Pt4) Reduced Formula: Pt abc : 3.976358 3.976358 3.976358 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Pt 0 0 0 1 Pt 0 0.5 0.5 2 Pt 0.5 0 0.5 3 Pt 0.5 0.5 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Pt4 1.0 3.976358 0.000000 0.000000 0.000000 3.976358 0.000000 0.000000 0.000000 3.976358 Pt 4 direct 0.000000 0.000000 0.000000 Pt 0.000000 0.500000 0.500000 Pt 0.500000 0.000000 0.500000 Pt 0.500000 0.500000 0.000000 Pt
0.600111
46.106444
48.873342
51.640239
243.723067
243.723067
243.723067
0.406018
[[ 0.01078417 -0.0047082 -0.00470832 0. 0. 0. ] [-0.0047082 0.0107842 -0.00470832 0. 0. 0. ] [-0.00470832 -0.00470832 0.01078432 0. 0. 0. ] [ 0. 0. 0. 0.01549158 0. 0. ] [ 0. 0. ...
[[286.75560447 222.20705695 222.20773741 0. 0. 0. ] [222.20705695 286.75422379 222.20708807 0. 0. 0. ] [222.20773741 222.20708807 286.75401241 0. 0. 0. ] [ 0. 0. 0. 64.55121056 0. 0. ] [ 0. 0. ...
[[286.75560447 222.20705695 222.20773741 0. 0. 0. ] [222.20705695 286.75422379 222.20708807 0. 0. 0. ] [222.20773741 222.20708807 286.75401241 0. 0. 0. ] [ 0. 0. 0. 64.55121056 0. 0. ] [ 0. 0. ...
mp-12608
CuPt7
32
225
489.619919
Full Formula (Cu4 Pt28) Reduced Formula: CuPt7 abc : 7.881696 7.881696 7.881696 angles: 90.000000 90.000000 90.000000 Sites (32) # SP a b c --- ---- ---- ---- ---- 0 Cu 0.5 0.5 0.5 1 Cu 0.5 0 0 2 Cu 0 0.5 0 3 Cu 0 0 0.5 4 Pt 0 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Cu4 Pt28 1.0 7.881696 0.000000 0.000000 0.000000 7.881696 0.000000 0.000000 0.000000 7.881696 Cu Pt 4 28 direct 0.500000 0.500000 0.500000 Cu 0.500000 0.000000 0.000000 Cu 0.000000 0.500000 0.000000 Cu 0.000000 0.000000 0.500000 Cu 0.000000 0.000000 0.000000 Pt 0.750000 0.000000 0.250000 Pt 0.000000 0.250000 0.250000 P...
0.21915
72.074423
73.652305
75.230188
244.737577
244.765196
244.792815
0.36326
[[ 6.30553998e-03 -2.43542413e-03 -2.43497693e-03 0.00000000e+00 4.24011085e-07 0.00000000e+00] [-2.43542413e-03 6.27858377e-03 -2.51837695e-03 0.00000000e+00 3.70331174e-07 0.00000000e+00] [-2.43497693e-03 -2.51837695e-03 6.27944151e-03 0.00000000e+00 4.75719694e-07 0.00000000e+00] [ 0.00000000e+00...
[[ 3.17288027e+02 2.05478023e+02 2.05441862e+02 0.00000000e+00 -2.69155450e-02 0.00000000e+00] [ 2.05478023e+02 3.22873306e+02 2.09166842e+02 0.00000000e+00 -2.67268767e-02 0.00000000e+00] [ 2.05441862e+02 2.09166842e+02 3.22800548e+02 0.00000000e+00 -2.77684933e-02 0.00000000e+00] [ 0.00000000e+00...
[[ 3.17288027e+02 2.05478023e+02 2.05441862e+02 0.00000000e+00 -2.69155450e-02 0.00000000e+00] [ 2.05478023e+02 3.22873306e+02 2.09166842e+02 0.00000000e+00 -2.67268767e-02 0.00000000e+00] [ 2.05441862e+02 2.09166842e+02 3.22800548e+02 0.00000000e+00 -2.77684933e-02 0.00000000e+00] [ 0.00000000e+00...
mp-12614
Ca2Cu
12
62
367.656745
Full Formula (Ca8 Cu4) Reduced Formula: Ca2Cu abc : 4.175066 6.053119 14.547889 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- -------- -------- 0 Ca 0.75 0.630923 0.334745 1 Ca 0.25 0.369077 0.665255 2 Ca 0.75 0.130923 0.165255 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca8 Cu4 1.0 4.175066 0.000000 0.000000 0.000000 6.053119 0.000000 0.000000 0.000000 14.547889 Ca Cu 8 4 direct 0.750000 0.630923 0.334745 Ca 0.250000 0.369077 0.665255 Ca 0.750000 0.130923 0.165255 Ca 0.250000 0.869077 0.834745 Ca 0.750000 0.867213 0.591632 Ca 0.250000 0.132787 0.408368 Ca 0.750000 0.367213 0.908368 Ca...
0.278285
12.036152
12.35823
12.680307
24.670469
24.802372
24.934275
0.286351
[[ 0.03463478 -0.00538478 -0.01317434 0. 0. 0. ] [-0.00538478 0.03381112 -0.01373534 0. 0. 0. ] [-0.01317434 -0.01373534 0.03667732 0. 0. 0. ] [ 0. 0. 0. 0.09988967 0. 0. ] [ 0. 0. ...
[[38.18454205 13.74405237 18.86275587 0. 0. 0. ] [13.74405237 39.82988865 19.8527563 0. 0. 0. ] [18.86275587 19.8527563 41.47491791 0. 0. 0. ] [ 0. 0. 0. 10.01104514 0. 0. ] [ 0. 0. ...
[[41.47491791 18.86275587 19.8527563 0. 0. 0. ] [18.86275587 38.18454205 13.74405237 0. 0. 0. ] [19.8527563 13.74405237 39.82988865 0. 0. 0. ] [ 0. 0. 0. 13.01103112 0. 0. ] [ 0. 0. ...
mp-12635
TiAu4
10
87
175.125965
Full Formula (Ti2 Au8) Reduced Formula: TiAu4 abc : 6.604470 6.604470 4.014899 angles: 90.000000 90.000000 90.000000 Sites (10) # SP a b c --- ---- -------- -------- --- 0 Ti 0 0 0 1 Ti 0.5 0.5 0.5 2 Au 0.105209 0.70695 0.5 3 Au ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ti2 Au8 1.0 6.604470 -0.000000 0.000000 0.000000 6.604470 0.000000 0.000000 0.000000 4.014899 Ti Au 2 8 direct 0.000000 0.000000 0.000000 Ti 0.500000 0.500000 0.500000 Ti 0.105209 0.706950 0.500000 Au 0.894791 0.293050 0.500000 Au 0.293050 0.105209 0.500000 Au 0.706950 0.894791 0.500000 Au 0.605209 0.206950 0.000000 Au...
1.782978
33.107056
39.006065
44.905073
143.699493
143.784306
143.86912
0.375608
[[ 1.39337530e-02 -5.22490198e-04 -1.08723778e-02 3.19374374e-05 4.35120961e-06 -2.08025208e-04] [-5.22490198e-04 1.37185752e-02 -1.06618584e-02 -4.17938988e-06 -3.14623996e-05 8.78667605e-05] [-1.08723778e-02 -1.06618584e-02 2.34200915e-02 -2.78481044e-05 2.72339209e-05 1.16069665e-04] [ 3.19374374e-05...
[[ 1.81539760e+02 1.12052095e+02 1.35285135e+02 -1.03140131e-01 -6.26476980e-02 5.25838374e-01] [ 1.12052095e+02 1.81978853e+02 1.34864803e+02 6.19042620e-02 1.03340795e-01 -3.58714359e-01] [ 1.35285135e+02 1.34864803e+02 1.66899397e+02 5.88212972e-02 -5.88264878e-02 -1.32544257e-01] [-1.03140131e-01...
[[ 1.81539760e+02 1.12052095e+02 1.35285135e+02 -1.03140130e-01 -6.26477000e-02 5.25838701e-01] [ 1.12052095e+02 1.81978853e+02 1.34864803e+02 6.19042600e-02 1.03340797e-01 -3.58714677e-01] [ 1.35285135e+02 1.34864803e+02 1.66899397e+02 5.88212983e-02 -5.88264867e-02 -1.32544265e-01] [-1.03140130e-01...
mp-1264
CdAu3
4
221
74.86087
Full Formula (Cd1 Au3) Reduced Formula: CdAu3 abc : 4.214554 4.214554 4.214554 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Cd 0 0 0 1 Au 0 0.5 0.5 2 Au 0.5 0 0.5 3 Au 0.5 0.5 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Cd1 Au3 1.0 4.214554 0.000000 0.000000 0.000000 4.214554 0.000000 0.000000 0.000000 4.214554 Cd Au 1 3 direct 0.000000 0.000000 0.000000 Cd 0.000000 0.500000 0.500000 Au 0.500000 0.000000 0.500000 Au 0.500000 0.500000 0.000000 Au
7.650554
7.855901
13.8661
19.8763
115.3972
115.3972
115.3972
0.442234
[[ 9.07255656e-02 -4.39189317e-02 -4.39178656e-02 5.37851791e-18 -1.11106773e-17 -3.38084273e-18] [-4.39189317e-02 9.07297440e-02 -4.39221219e-02 -1.11111891e-17 5.37851791e-18 1.11111891e-17] [-4.39178656e-02 -4.39221219e-02 9.07282502e-02 3.38119431e-18 3.38070566e-18 -5.37890859e-18] [ 5.37851791e-18...
[[ 1.20348200e+02 1.12921300e+02 1.12921600e+02 6.91445380e-15 1.06682044e-14 -7.36920190e-15] [ 1.12921300e+02 1.20348100e+02 1.12921900e+02 1.06681616e-14 6.91447217e-15 -1.06681983e-14] [ 1.12921600e+02 1.12921900e+02 1.20348900e+02 7.36924476e-15 7.36924476e-15 -6.91445380e-15] [ 6.91445380e-15...
[[120.3482 112.9213 112.9216 0. 0. 0. ] [112.9213 120.3481 112.9219 0. 0. 0. ] [112.9216 112.9219 120.3489 0. 0. 0. ] [ 0. 0. 0. 30.6512 0. 0. ] [ 0. 0. 0. 0. 30.6517 0. ] [ 0. 0. 0. 0. ...
mp-12648
Ti2Be17
19
166
167.060823
Full Formula (Ti2 Be17) Reduced Formula: Ti2Be17 abc : 5.547986 5.547985 5.547986 angles: 82.821427 82.821429 82.821427 Sites (19) # SP a b c --- ---- -------- -------- -------- 0 Ti 0.836015 0.836015 0.836015 1 Ti 0.163985 0.163985 0.163985 2 Be 0.59877...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ti2 Be17 1.0 3.669727 -2.118718 3.581101 0.000000 4.237435 3.581101 -3.669727 -2.118718 3.581101 Ti Be 2 17 direct 0.836015 0.836015 0.836015 Ti 0.163985 0.163985 0.163985 Ti 0.598770 0.598770 0.598770 Be 0.401230 0.401230 0.401230 Be 0.500000 0.500000 0.000000 Be 0.500000 0.000000 0.500000 Be 0.000000 0.500000 0.50000...
0.012494
145.789581
145.971156
146.152732
127.13343
127.135943
127.138457
0.084821
[[ 3.22391091e-03 -4.32966288e-04 -1.77436646e-04 6.44796699e-05 -6.13562151e-07 -1.37467047e-08] [-4.32966288e-04 3.21375211e-03 -1.75664812e-04 -6.48073365e-05 8.24004551e-08 1.84616134e-09] [-1.77436646e-04 -1.75664812e-04 3.00022425e-03 1.06894245e-06 3.37690504e-08 7.56587026e-10] [ 6.44796699e-05...
[[ 3.17298608e+02 4.38615386e+01 2.13344341e+01 -2.57988362e+00 2.78178517e-02 0.00000000e+00] [ 4.38615386e+01 3.18284729e+02 2.12288439e+01 2.59988415e+00 0.00000000e+00 0.00000000e+00] [ 2.13344341e+01 2.12288439e+01 3.35813140e+02 -5.24790167e-02 0.00000000e+00 0.00000000e+00] [-2.57988362e+00...
[[ 3.17298608e+02 4.38615386e+01 2.13344341e+01 2.57988362e+00 -2.78178517e-02 0.00000000e+00] [ 4.38615386e+01 3.18284729e+02 2.12288439e+01 -2.59988415e+00 0.00000000e+00 0.00000000e+00] [ 2.13344341e+01 2.12288439e+01 3.35813140e+02 5.24790167e-02 0.00000000e+00 0.00000000e+00] [ 2.57988362e+00...
mp-1265
MgO
8
225
76.960664
Full Formula (Mg4 O4) Reduced Formula: MgO abc : 4.253596 4.253596 4.253596 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- --- --- --- 0 Mg 0 0 0 1 Mg 0 0.5 0.5 2 Mg 0.5 0 0.5 3 Mg 0.5 0.5 0 4 O 0 0.5 0 5 O 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg4 O4 1.0 4.253596 0.000000 0.000000 0.000000 4.253596 0.000000 0.000000 0.000000 4.253596 Mg O 4 4 direct 0.000000 0.000000 0.000000 Mg 0.000000 0.500000 0.500000 Mg 0.500000 0.000000 0.500000 Mg 0.500000 0.500000 0.000000 Mg 0.000000 0.500000 0.000000 O 0.000000 0.000000 0.500000 O 0.500000 0.500000 0.500000 O 0.500...
0.231529
116.027247
118.713619
121.399992
151.497434
151.497434
151.497434
0.189343
[[ 0.00437895 -0.00108936 -0.00108936 0. 0. 0. ] [-0.00108936 0.00437898 -0.00108936 0. 0. 0. ] [-0.00108936 -0.00108936 0.00437902 0. 0. 0. ] [ 0. 0. 0. 0.00707332 0. 0. ] [ 0. 0. ...
[[273.41358258 90.54104446 90.540576 0. 0. 0. ] [ 90.54104446 273.41131315 90.54001067 0. 0. 0. ] [ 90.540576 90.54001067 273.40874868 0. 0. 0. ] [ 0. 0. 0. 141.37641775 0. 0. ] [ 0. 0. ...
[[273.41358258 90.54104446 90.540576 0. 0. 0. ] [ 90.54104446 273.41131315 90.54001067 0. 0. 0. ] [ 90.540576 90.54001067 273.40874868 0. 0. 0. ] [ 0. 0. 0. 141.37641775 0. 0. ] [ 0. 0. ...
mp-12657
HfAl2
12
194
208.081125
Full Formula (Hf4 Al8) Reduced Formula: HfAl2 abc : 5.254874 5.254873 8.701168 angles: 90.000000 90.000000 120.000008 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Hf 0.333333 0.666667 0.436017 1 Hf 0.666667 0.333333 0.936017 2 Hf 0.666667 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf4 Al8 1.0 5.254874 0.000000 0.000000 -2.627437 4.550853 0.000000 0.000000 0.000000 8.701168 Hf Al 4 8 direct 0.333333 0.666667 0.436017 Hf 0.666667 0.333333 0.936017 Hf 0.666667 0.333333 0.563983 Hf 0.333333 0.666667 0.063983 Hf 0.170826 0.341652 0.750000 Al 0.829174 0.170826 0.250000 Al 0.341652 0.170826 0.250000 Al...
0.038644
87.264722
87.596573
87.928423
120.238146
120.275181
120.312216
0.206984
[[ 0.00451131 -0.00062493 -0.00119007 0. 0. 0. ] [-0.00062493 0.00451982 -0.00119471 0. 0. 0. ] [-0.00119007 -0.00119471 0.00530511 0. 0. 0. ] [ 0. 0. 0. 0.01190368 0. 0. ] [ 0. 0. ...
[[246.50113672 51.78072599 66.95750988 0. 0. 0. ] [ 51.78072599 246.12867793 67.04377321 0. 0. 0. ] [ 66.95750988 67.04377321 218.61611181 0. 0. 0. ] [ 0. 0. 0. 84.00763618 0. 0. ] [ 0. 0. ...
[[246.50113672 51.78072599 66.95750988 0. 0. 0. ] [ 51.78072599 246.12867793 67.04377321 0. 0. 0. ] [ 66.95750988 67.04377321 218.61611181 0. 0. 0. ] [ 0. 0. 0. 84.00763618 0. 0. ] [ 0. 0. ...
mp-12659
Mn2Nb
12
194
159.370783
Full Formula (Mn8 Nb4) Reduced Formula: Mn2Nb abc : 4.820587 4.820588 7.919141 angles: 90.000000 90.000000 119.999998 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Mn 0.171311 0.828689 0.25 1 Mn 0.828689 0.657378 0.75 2 Mn 0.342622 0.171311...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mn8 Nb4 1.0 4.820587 0.000000 0.000000 -2.410294 4.174752 0.000000 0.000000 0.000000 7.919141 Mn Nb 8 4 direct 0.171311 0.828689 0.250000 Mn 0.828689 0.657378 0.750000 Mn 0.342622 0.171311 0.750000 Mn 0.657378 0.828689 0.250000 Mn 0.000000 0.000000 0.000000 Mn 0.000000 0.000000 0.500000 Mn 0.828689 0.171311 0.750000 Mn...
0.106565
73.820797
74.590157
75.359517
232.423818
232.69634
232.968863
0.355198
[[ 5.06235982e-03 -2.55215046e-03 -1.19446626e-03 0.00000000e+00 0.00000000e+00 -5.39251757e-06] [-2.55215046e-03 5.10856338e-03 -1.18681011e-03 0.00000000e+00 0.00000000e+00 -5.91802973e-06] [-1.19446626e-03 -1.18681011e-03 3.99841550e-03 0.00000000e+00 0.00000000e+00 -5.72296486e-06] [ 0.00000000e+00...
[[3.41393843e+02 2.08634881e+02 1.63913682e+02 0.00000000e+00 0.00000000e+00 2.78496200e-01] [2.08634881e+02 3.37750232e+02 1.62577982e+02 0.00000000e+00 0.00000000e+00 2.81310427e-01] [1.63913682e+02 1.62577982e+02 3.47322603e+02 0.00000000e+00 0.00000000e+00 2.66007630e-01] [0.00000000e+00 0.00000000e+00 0.0...
[[3.41393843e+02 2.08634881e+02 1.63913682e+02 0.00000000e+00 0.00000000e+00 2.78496200e-01] [2.08634881e+02 3.37750232e+02 1.62577982e+02 0.00000000e+00 0.00000000e+00 2.81310427e-01] [1.63913682e+02 1.62577982e+02 3.47322603e+02 0.00000000e+00 0.00000000e+00 2.66007630e-01] [0.00000000e+00 0.00000000e+00 0.0...
mp-12666
Be12Pd
26
139
221.674219
Full Formula (Be24 Pd2) Reduced Formula: Be12Pd abc : 7.272495 7.272495 4.191296 angles: 90.000000 90.000000 90.000000 Sites (26) # SP a b c --- ---- -------- -------- ---- 0 Be 0.25 0.25 0.75 1 Be 0.75 0.25 0.75 2 Be 0.75 0.25 0.25...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Be24 Pd2 1.0 7.272495 0.000000 0.000000 0.000000 7.272495 0.000000 0.000000 0.000000 4.191296 Be Pd 24 2 direct 0.250000 0.250000 0.750000 Be 0.750000 0.250000 0.750000 Be 0.750000 0.250000 0.250000 Be 0.250000 0.250000 0.250000 Be 0.651819 0.000000 0.000000 Be 0.000000 0.651819 0.000000 Be 0.000000 0.348181 0.000000 B...
2.299064
63.083713
77.580705
92.077697
124.056352
124.118871
124.181389
0.241362
[[ 3.25931027e-03 -3.42025742e-04 -3.00917877e-04 2.92810075e-06 -3.11763400e-07 0.00000000e+00] [-3.42025742e-04 3.25975338e-03 -3.00915973e-04 -3.07269253e-07 2.97133131e-06 0.00000000e+00] [-3.00917877e-04 -3.00915973e-04 3.42950837e-03 -2.70338750e-07 -2.74291012e-07 0.00000000e+00] [ 2.92810075e-06...
[[ 3.13388745e+02 3.57095775e+01 3.06311687e+01 -3.21382867e-02 0.00000000e+00 0.00000000e+00] [ 3.57095775e+01 3.13345766e+02 3.06272433e+01 0.00000000e+00 -3.26077067e-02 0.00000000e+00] [ 3.06311687e+01 3.06272433e+01 2.96962008e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.21382867e-02...
[[ 3.13388745e+02 3.57095775e+01 3.06311687e+01 -3.21382867e-02 0.00000000e+00 0.00000000e+00] [ 3.57095775e+01 3.13345766e+02 3.06272433e+01 0.00000000e+00 -3.26077067e-02 0.00000000e+00] [ 3.06311687e+01 3.06272433e+01 2.96962008e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.21382867e-02...
mp-12674
MnAu
2
221
33.526606
Full Formula (Mn1 Au1) Reduced Formula: MnAu abc : 3.224506 3.224506 3.224506 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Mn 0.5 0.5 0.5 1 Au 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mn1 Au1 1.0 3.224506 0.000000 0.000000 0.000000 3.224506 0.000000 0.000000 0.000000 3.224506 Mn Au 1 1 direct 0.500000 0.500000 0.500000 Mn 0.000000 0.000000 0.000000 Au
8.743153
15.644516
29.322756
43.000996
115.999705
115.999705
115.999705
0.383431
[[ 0.04674073 -0.02193393 -0.02193358 0. 0. 0. ] [-0.02193393 0.04674184 -0.02193402 0. 0. 0. ] [-0.02193358 -0.02193402 0.04674121 0. 0. 0. ] [ 0. 0. 0. 0.01496683 0. 0. ] [ 0. 0. ...
[[125.70852363 111.14601254 111.14639562 0. 0. 0. ] [111.14601254 125.70608787 111.1453878 0. 0. 0. ] [111.14639562 111.1453878 125.70713729 0. 0. 0. ] [ 0. 0. 0. 66.81442721 0. 0. ] [ 0. 0. ...
[[125.70852363 111.14601254 111.14639562 0. 0. 0. ] [111.14601254 125.70608787 111.1453878 0. 0. 0. ] [111.14639562 111.1453878 125.70713729 0. 0. 0. ] [ 0. 0. 0. 66.81442721 0. 0. ] [ 0. 0. ...
mp-12675
MnAu
2
221
33.526077
Full Formula (Mn1 Au1) Reduced Formula: MnAu abc : 3.226569 3.226569 3.220333 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Mn 0.5 0.5 0.5 1 Au 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mn1 Au1 1.0 3.226569 0.000000 0.000000 0.000000 3.226569 0.000000 0.000000 0.000000 3.220333 Mn Au 1 1 direct 0.500000 0.500000 0.500000 Mn 0.000000 0.000000 0.000000 Au
5.6162
20.791003
32.467616
44.144228
116.305425
116.306293
116.30716
0.372304
[[ 0.03426586 -0.01671923 -0.01464901 0. 0. 0. ] [-0.01671923 0.03426751 -0.01465063 0. 0. 0. ] [-0.01464901 -0.01465063 0.03210241 0. 0. 0. ] [ 0. 0. 0. 0.01499948 0. 0. ] [ 0. 0. ...
[[129.51949473 109.9058292 109.2603951 0. 0. 0. ] [109.9058292 129.51868692 109.26101682 0. 0. 0. ] [109.2603951 109.26101682 130.87177556 0. 0. 0. ] [ 0. 0. 0. 66.66898162 0. 0. ] [ 0. 0. ...
[[129.51949473 109.9058292 109.2603951 0. 0. 0. ] [109.9058292 129.51868692 109.26101682 0. 0. 0. ] [109.2603951 109.26101682 130.87177556 0. 0. 0. ] [ 0. 0. 0. 66.66898162 0. 0. ] [ 0. 0. ...
mp-12678
TaMn2
12
194
158.394958
Full Formula (Ta4 Mn8) Reduced Formula: TaMn2 abc : 4.809141 4.809141 7.908166 angles: 90.000000 90.000000 119.999996 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Ta 0.333333 0.666667 0.936462 1 Ta 0.666667 0.333333 0.436462 2 Ta 0.666667 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ta4 Mn8 1.0 4.809141 0.000000 0.000000 -2.404570 4.164838 0.000000 0.000000 0.000000 7.908166 Ta Mn 4 8 direct 0.333333 0.666667 0.936462 Ta 0.666667 0.333333 0.436462 Ta 0.666667 0.333333 0.063538 Ta 0.333333 0.666667 0.563538 Ta 0.000000 0.000000 0.000000 Mn 0.000000 0.000000 0.500000 Mn 0.828158 0.171842 0.750000 Mn...
0.083418
87.664634
88.387577
89.110519
242.484737
242.600072
242.715406
0.33756
[[ 4.20351003e-03 -1.88949560e-03 -9.91809589e-04 0.00000000e+00 0.00000000e+00 8.32462486e-06] [-1.88949560e-03 4.20084108e-03 -9.90949997e-04 0.00000000e+00 0.00000000e+00 6.01042454e-06] [-9.91809589e-04 -9.90949997e-04 3.46413017e-03 0.00000000e+00 0.00000000e+00 7.57386094e-06] [ 0.00000000e+00...
[[368.47211013 204.41573665 163.97286008 0. 0. -0.44709596] [204.41573665 368.67654836 163.99056585 0. 0. -0.41655477] [163.97286008 163.99056585 382.53167426 0. 0. -0.4236818 ] [ 0. 0. 0. 84.50027069 0. 0. ] [ 0. 0. ...
[[368.47211013 204.41573665 163.97286008 0. 0. -0.44709596] [204.41573665 368.67654836 163.99056585 0. 0. -0.41655477] [163.97286008 163.99056585 382.53167426 0. 0. -0.4236818 ] [ 0. 0. 0. 84.50027069 0. 0. ] [ 0. 0. ...
mp-12693
Mg2Rh
6
139
104.037774
Full Formula (Mg4 Rh2) Reduced Formula: Mg2Rh abc : 3.221168 3.221168 10.026846 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 Mg 0.5 0.5 0.144105 1 Mg 0.5 0.5 0.855895 2 Mg 0 0 0.644105 3 Mg 0 0 0.355895 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg4 Rh2 1.0 3.221168 0.000000 0.000000 0.000000 3.221168 0.000000 0.000000 0.000000 10.026846 Mg Rh 4 2 direct 0.500000 0.500000 0.144105 Mg 0.500000 0.500000 0.855895 Mg 0.000000 0.000000 0.644105 Mg 0.000000 0.000000 0.355895 Mg 0.000000 0.000000 0.000000 Rh 0.500000 0.500000 0.500000 Rh
2.652374
32.308637
39.872414
47.43619
56.677736
65.498864
74.319991
0.246969
[[ 0.01092149 -0.00059146 -0.00976568 0. 0. 0. ] [-0.00059146 0.01092088 -0.00976453 0. 0. 0. ] [-0.00976568 -0.00976453 0.03604458 0. 0. 0. ] [ 0. 0. 0. 0.01731676 0. 0. ] [ 0. 0. ...
[[142.66357192 55.80244218 53.76926807 0. 0. 0. ] [ 55.80244218 142.66333146 53.7664412 0. 0. 0. ] [ 53.76926807 53.7664412 56.87671119 0. 0. 0. ] [ 0. 0. 0. 57.74753936 0. 0. ] [ 0. 0. ...
[[142.66357192 55.80244218 53.76926807 0. 0. 0. ] [ 55.80244218 142.66333146 53.7664412 0. 0. 0. ] [ 53.76926807 53.7664412 56.87671119 0. 0. 0. ] [ 0. 0. 0. 57.74753936 0. 0. ] [ 0. 0. ...
mp-12696
YMgPd
9
189
197.850859
Full Formula (Y3 Mg3 Pd3) Reduced Formula: YMgPd abc : 7.497414 7.497415 4.064286 angles: 90.000000 90.000000 120.000007 Sites (9) # SP a b c --- ---- -------- -------- --- 0 Y 0.412005 0.412005 0.5 1 Y 1 0.587995 0.5 2 Y 0.587995 1 0.5 3 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y3 Mg3 Pd3 1.0 7.497414 0.000000 0.000000 -3.748708 6.492951 0.000000 0.000000 0.000000 4.064286 Y Mg Pd 3 3 3 direct 0.412005 0.412005 0.500000 Y 1.000000 0.587995 0.500000 Y 0.587995 1.000000 0.500000 Y 0.754870 0.754870 0.000000 Mg 0.245130 0.000000 0.000000 Mg 0.000000 0.245130 0.000000 Mg 0.666667 0.333333 0.00000...
0.447253
19.48367
20.354246
21.224821
70.165863
70.180932
70.196001
0.367771
[[ 0.02173866 -0.00580076 -0.01139305 0. 0. 0. ] [-0.00580076 0.02184978 -0.01149276 0. 0. 0. ] [-0.01139305 -0.01149276 0.02803665 0. 0. 0. ] [ 0. 0. 0. 0.03602616 0. 0. ] [ 0. 0. ...
[[93.35651387 57.03679191 61.31708877 0. 0. 0. ] [57.03679191 93.19458412 61.37988486 0. 0. 0. ] [61.31708877 61.37988486 85.74537674 0. 0. 0. ] [ 0. 0. 0. 27.75760654 0. 0. ] [ 0. 0. ...
[[93.35651387 57.03679191 61.31708877 0. 0. 0. ] [57.03679191 93.19458412 61.37988486 0. 0. 0. ] [61.31708877 61.37988486 85.74537674 0. 0. 0. ] [ 0. 0. 0. 27.75760654 0. 0. ] [ 0. 0. ...
mp-12697
Sc(MnSn)6
13
191
227.154538
Full Formula (Sc1 Mn6 Sn6) Reduced Formula: Sc(MnSn)6 abc : 5.411401 5.411401 8.957182 angles: 90.000000 90.000000 119.999994 Sites (13) # SP a b c --- ---- -------- -------- -------- 0 Sc 0 0 0 1 Mn 0.5 0 0.752134 2 Mn 0.5 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc1 Mn6 Sn6 1.0 5.411401 0.000000 0.000000 -2.705700 4.686411 0.000000 0.000000 0.000000 8.957182 Sc Mn Sn 1 6 6 direct 0.000000 0.000000 0.000000 Sc 0.500000 0.000000 0.752134 Mn 0.500000 0.500000 0.752134 Mn 0.000000 0.500000 0.752134 Mn 0.500000 0.000000 0.247866 Mn 0.500000 0.500000 0.247866 Mn 0.000000 0.500000 0....
0.219238
68.675587
70.177633
71.67968
112.497059
112.526406
112.555754
0.24184
[[ 5.04715977e-03 -1.33752765e-03 -8.14245249e-04 0.00000000e+00 0.00000000e+00 4.90321796e-07] [-1.33752765e-03 5.04099290e-03 -8.02552946e-04 0.00000000e+00 0.00000000e+00 4.83280931e-07] [-8.14245249e-04 -8.02552946e-04 4.70962033e-03 0.00000000e+00 0.00000000e+00 -2.83603681e-06] [ 0.00000000e+00...
[[2.24115132e+02 6.74635437e+01 5.02434868e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.74635437e+01 2.24213517e+02 4.98713425e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.02434868e+01 4.98713425e+01 2.29516388e+02 0.00000000e+00 0.00000000e+00 4.71676317e-02] [0.00000000e+00 0.00000000e+00 0.0...
[[2.24115132e+02 6.74635437e+01 5.02434868e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.74635437e+01 2.24213517e+02 4.98713425e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.02434868e+01 4.98713425e+01 2.29516388e+02 0.00000000e+00 0.00000000e+00 4.71676317e-02] [0.00000000e+00 0.00000000e+00 0.0...
mp-12699
Ca3Au4
14
148
335.521749
Full Formula (Ca6 Au8) Reduced Formula: Ca3Au4 abc : 8.297261 8.297261 8.297262 angles: 114.436367 114.436378 114.436375 Sites (14) # SP a b c --- ---- -------- -------- -------- 0 Ca 0.399914 0.280864 0.026139 1 Ca 0.026139 0.399914 0.280864 2 Ca 0.280864 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca6 Au8 1.0 6.975827 -4.027496 1.990392 0.000000 8.054991 1.990392 -6.975828 -4.027495 1.990392 Ca Au 6 8 direct 0.399914 0.280864 0.026139 Ca 0.026139 0.399914 0.280864 Ca 0.280864 0.026139 0.399914 Ca 0.600086 0.719136 0.973861 Ca 0.973861 0.600086 0.719136 Ca 0.719136 0.973861 0.600086 Ca 0.055604 0.221571 0.554773 ...
0.124226
16.741569
16.943959
17.146348
52.187849
52.274887
52.361924
0.353737
[[ 2.43178931e-02 -8.39550596e-03 -8.89892631e-03 2.42853395e-03 -2.76966602e-03 2.76863423e-04] [-8.39550596e-03 2.41282152e-02 -8.81245396e-03 -2.32168506e-03 2.69464642e-03 -1.75980427e-04] [-8.89892631e-03 -8.81245396e-03 2.29292125e-02 -1.48264715e-04 -1.02082299e-05 -6.96932255e-05] [ 2.42853395e-03...
[[ 7.10064171e+01 4.00682845e+01 4.29488872e+01 -1.37682844e+00 1.71521215e+00 -1.43447225e-01] [ 4.00682845e+01 7.14034063e+01 4.30020140e+01 1.42170968e+00 -1.55143048e+00 4.91361862e-02] [ 4.29488872e+01 4.30020140e+01 7.68091232e+01 1.32856314e-01 7.46300909e-02 2.70898037e-09] [-1.37682844e+00...
[[ 7.10064171e+01 4.00682845e+01 4.29488872e+01 1.37682872e+00 -1.71521193e+00 -1.43447195e-01] [ 4.00682845e+01 7.14034063e+01 4.30020140e+01 -1.42170992e+00 1.55143026e+00 4.91361833e-02] [ 4.29488872e+01 4.30020140e+01 7.68091232e+01 -1.32856318e-01 -7.46300983e-02 0.00000000e+00] [ 1.37682872e+00...
mp-127
Na
2
229
73.801121
Full Formula (Na2) Reduced Formula: Na abc : 4.194572 4.194572 4.194572 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Na 0 0 0 1 Na 0.5 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Na2 1.0 4.194572 0.000000 0.000000 0.000000 4.194572 0.000000 0.000000 0.000000 4.194572 Na 2 direct 0.000000 0.000000 0.000000 Na 0.500000 0.500000 0.500000 Na
5.563706
2.052615
3.194629
4.336644
7.512215
7.512215
7.512215
0.31377
[[ 0.34447051 -0.15004997 -0.15004618 0. 0. 0. ] [-0.15004997 0.34448777 -0.15007204 0. 0. 0. ] [-0.15004618 -0.15007204 0.34449463 0. 0. 0. ] [ 0. 0. 0. 0.152585 0. 0. ] [ 0. 0. ...
[[8.86026395 6.83822204 6.83805928 0. 0. 0. ] [6.83822204 8.86043145 6.83828405 0. 0. 0. ] [6.83805928 6.83828405 8.86010886 0. 0. 0. ] [0. 0. 0. 6.55372396 0. 0. ] [0. 0. 0. 0. ...
[[8.86026395 6.83822204 6.83805928 0. 0. 0. ] [6.83822204 8.86043145 6.83828405 0. 0. 0. ] [6.83805928 6.83828405 8.86010886 0. 0. 0. ] [0. 0. 0. 6.55372396 0. 0. ] [0. 0. 0. 0. ...
mp-12700
NbPt3
16
11
256.921189
Full Formula (Nb4 Pt12) Reduced Formula: NbPt3 abc : 4.939264 5.619296 9.418412 angles: 90.000000 100.632937 90.000000 Sites (16) # SP a b c --- ---- -------- -------- -------- 0 Nb 0.62062 0.25 0.37782 1 Nb 0.37938 0.75 0.62218 2 Nb 0.786884 0...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Nb4 Pt12 1.0 4.854824 0.000000 -0.909403 0.000000 5.619296 0.000000 -0.003826 0.000000 9.418411 Nb Pt 4 12 direct 0.620620 0.250000 0.377820 Nb 0.379380 0.750000 0.622180 Nb 0.786884 0.250000 0.872551 Nb 0.213116 0.750000 0.127449 Nb 0.207703 0.250000 0.128143 Pt 0.792297 0.750000 0.871857 Pt 0.391127 0.250000 0.624444...
0.266025
97.567973
100.162864
102.757756
249.894508
249.902918
249.911328
0.323215
[[ 0.00314088 -0.00070363 -0.00108563 0. -0.00021421 0. ] [-0.00070363 0.00303746 -0.00102493 0. -0.00050642 0. ] [-0.00108563 -0.00102493 0.0034517 0. 0.00071409 0. ] [ 0. 0. 0. 0.00969705 0. -0.00132517] [-0.00021421 -0.000...
[[414.35688888 155.95095416 175.85052353 0. 3.76914003 0. ] [155.95095416 425.63017439 173.11550922 0. 11.20449367 0. ] [175.85052353 173.11550922 399.38091648 0. -14.29069135 0. ] [ 0. 0. 0. 104.49835652 0. 10.055770...
[[406.56495594 168.47830153 172.98231718 0. 4.61657032 0. ] [168.47830153 425.63017439 160.58816185 0. -13.55111028 0. ] [172.98231718 160.58816185 412.90926211 0. 7.9018331 0. ] [ 0. 0. 0. 78.27153495 0. -14.9685659...
mp-1272
Cr3Ru
8
223
99.425777
Full Formula (Cr6 Ru2) Reduced Formula: Cr3Ru abc : 4.632687 4.632687 4.632687 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- ---- ---- 0 Cr 0.25 0 0.5 1 Cr 0.75 0 0.5 2 Cr 0 0.5 0.25 3 Cr 0 0.5 0.75 4 Cr 0.5 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Cr6 Ru2 1.0 4.632687 0.000000 0.000000 0.000000 4.632687 0.000000 0.000000 0.000000 4.632687 Cr Ru 6 2 direct 0.250000 0.000000 0.500000 Cr 0.750000 0.000000 0.500000 Cr 0.000000 0.500000 0.250000 Cr 0.000000 0.500000 0.750000 Cr 0.500000 0.750000 0.000000 Cr 0.500000 0.250000 0.000000 Cr 0.000000 0.000000 0.000000 Ru ...
0.061699
95.207882
95.795143
96.382405
264.369857
264.372076
264.374295
0.33835
[[ 3.46224651e-03 -1.10360253e-03 -1.08926896e-03 1.98506358e-06 9.07690459e-07 5.72702817e-06] [-1.10360253e-03 3.45474118e-03 -1.10390094e-03 -1.27494780e-06 8.26882714e-07 3.46838794e-06] [-1.08926896e-03 -1.10390094e-03 3.45913667e-03 -2.99175745e-06 1.28587430e-06 -8.94326864e-06] [ 1.98506358e-06...
[[ 4.09766829e+02 1.91674060e+02 1.90201945e+02 0.00000000e+00 -6.77723550e-02 -1.14738227e-01] [ 1.91674060e+02 4.11983357e+02 1.91831986e+02 6.28836783e-02 -6.65747750e-02 -7.10076433e-02] [ 1.90201945e+02 1.91831986e+02 4.10202488e+02 9.57435917e-02 -7.50939833e-02 1.67566205e-01] [ 0.00000000e+00...
[[ 4.09766829e+02 1.91674060e+02 1.90201945e+02 0.00000000e+00 -6.77723550e-02 -1.14738227e-01] [ 1.91674060e+02 4.11983357e+02 1.91831986e+02 6.28836783e-02 -6.65747750e-02 -7.10076433e-02] [ 1.90201945e+02 1.91831986e+02 4.10202488e+02 9.57435917e-02 -7.50939833e-02 1.67566205e-01] [ 0.00000000e+00...
mp-12723
CaAu
8
63
207.850474
Full Formula (Ca4 Au4) Reduced Formula: CaAu abc : 11.197142 3.993122 4.648698 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- -------- --- ---- 0 Ca 0.860331 0 0.25 1 Ca 0.139669 0 0.75 2 Ca 0.360331 0.5 0.25 3 Ca 0.639669 0.5 0....
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca4 Au4 1.0 11.197142 0.000000 0.000000 0.000000 3.993122 0.000000 0.000000 0.000000 4.648698 Ca Au 4 4 direct 0.860331 0.000000 0.250000 Ca 0.139669 0.000000 0.750000 Ca 0.360331 0.500000 0.250000 Ca 0.639669 0.500000 0.750000 Ca 0.081659 0.500000 0.250000 Au 0.918341 0.500000 0.750000 Au 0.581659 0.000000 0.250000 Au...
0.588203
17.073271
18.011888
18.950505
45.944584
46.827745
47.710906
0.329535
[[ 0.02806284 -0.01069213 -0.01327817 0. 0. 0. ] [-0.01069213 0.0231732 -0.00664703 0. 0. 0. ] [-0.01327817 -0.00664703 0.03176397 0. 0. 0. ] [ 0. 0. 0. 0.06335679 0. 0. ] [ 0. 0. ...
[[70.51437598 43.60815975 38.60243038 0. 0. 0. ] [43.60815975 72.87756479 33.47993948 0. 0. 0. ] [38.60243038 33.47993948 54.6251499 0. 0. 0. ] [ 0. 0. 0. 15.78362707 0. 0. ] [ 0. 0. ...
[[72.87756479 33.47993948 43.60815975 0. 0. 0. ] [33.47993948 54.6251499 38.60243038 0. 0. 0. ] [43.60815975 38.60243038 70.51437598 0. 0. 0. ] [ 0. 0. 0. 27.55957641 0. 0. ] [ 0. 0. ...
mp-12741
MgPd2
12
62
189.93129
Full Formula (Mg4 Pd8) Reduced Formula: MgPd2 abc : 4.189482 5.534978 8.190687 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- -------- -------- 0 Mg 0.75 0.667385 0.901928 1 Mg 0.25 0.332615 0.098072 2 Mg 0.75 0.167385 0.598072 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg4 Pd8 1.0 4.189482 0.000000 0.000000 0.000000 5.534978 0.000000 0.000000 0.000000 8.190687 Mg Pd 4 8 direct 0.750000 0.667385 0.901928 Mg 0.250000 0.332615 0.098072 Mg 0.750000 0.167385 0.598072 Mg 0.250000 0.832615 0.401928 Mg 0.750000 0.657607 0.572891 Pd 0.250000 0.342393 0.427109 Pd 0.750000 0.157607 0.927109 Pd ...
1.374485
36.682112
41.719375
46.756638
114.888257
114.960905
115.033553
0.338131
[[ 6.57882771e-03 3.72170372e-04 -4.01781622e-03 0.00000000e+00 2.26540427e-07 0.00000000e+00] [ 3.72170372e-04 9.26213754e-03 -6.44258018e-03 0.00000000e+00 5.63787112e-06 0.00000000e+00] [-4.01781622e-03 -6.44258018e-03 1.30395965e-02 0.00000000e+00 -3.92160412e-06 0.00000000e+00] [ 0.00000000e+00...
[[ 2.03546711e+02 5.40071862e+01 8.94014549e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.40071862e+01 1.78830545e+02 1.04997186e+02 0.00000000e+00 -3.41356267e-02 0.00000000e+00] [ 8.94014549e+01 1.04997186e+02 1.56113067e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 1.56113067e+02 8.94014549e+01 1.04997186e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.94014549e+01 2.03546711e+02 5.40071862e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.04997186e+02 5.40071862e+01 1.78830545e+02 0.00000000e+00 0.00000000e+00 -3.41356267e-02] [ 0.00000000e+00...
mp-12742
MgPd3
16
139
251.658014
Full Formula (Mg4 Pd12) Reduced Formula: MgPd3 abc : 3.973210 3.973210 15.941443 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- --- --- -------- 0 Mg 0 0 0.123496 1 Mg 0 0 0.876504 2 Mg 0.5 0.5 0.623496 3 Mg 0.5 0.5 0.376504 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg4 Pd12 1.0 3.973210 0.000000 0.000000 0.000000 3.973210 0.000000 0.000000 0.000000 15.941443 Mg Pd 4 12 direct 0.000000 0.000000 0.123496 Mg 0.000000 0.000000 0.876504 Mg 0.500000 0.500000 0.623496 Mg 0.500000 0.500000 0.376504 Mg 0.500000 0.000000 0.000000 Pd 0.000000 0.500000 0.000000 Pd 0.500000 0.000000 0.250000 ...
2.791062
30.552409
39.065353
47.578297
129.725812
130.031993
130.338175
0.363459
[[ 0.02249914 -0.01337404 -0.00693422 0. 0. 0. ] [-0.01337404 0.02249797 -0.006933 0. 0. 0. ] [-0.00693422 -0.006933 0.01719398 0. 0. 0. ] [ 0. 0. 0. 0.01452199 0. 0. ] [ 0. 0. ...
[[155.48247524 127.60677835 114.15899073 0. 0. 0. ] [127.60677835 155.48394916 114.1576068 0. 0. 0. ] [114.15899073 114.1576068 150.23039595 0. 0. 0. ] [ 0. 0. 0. 68.8610951 0. 0. ] [ 0. 0. ...
[[155.48247524 127.60677835 114.15899073 0. 0. 0. ] [127.60677835 155.48394916 114.1576068 0. 0. 0. ] [114.15899073 114.1576068 150.23039595 0. 0. 0. ] [ 0. 0. 0. 68.8610951 0. 0. ] [ 0. 0. ...
mp-1275
SiMo3
8
223
119.182702
Full Formula (Si2 Mo6) Reduced Formula: SiMo3 abc : 4.921201 4.921201 4.921201 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- ---- ---- 0 Si 0.5 0.5 0.5 1 Si 0 0 0 2 Mo 0 0.5 0.25 3 Mo 0 0.5 0.75 4 Mo 0.5 0...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Si2 Mo6 1.0 4.921201 0.000000 0.000000 0.000000 4.921201 0.000000 0.000000 0.000000 4.921201 Si Mo 2 6 direct 0.500000 0.500000 0.500000 Si 0.000000 0.000000 0.000000 Si 0.000000 0.500000 0.250000 Mo 0.000000 0.500000 0.750000 Mo 0.500000 0.750000 0.000000 Mo 0.500000 0.250000 0.000000 Mo 0.750000 0.000000 0.500000 Mo ...
0.212919
124.807637
127.465029
130.122421
251.633351
251.633351
251.633351
0.283312
[[ 0.00247798 -0.00057665 -0.00057664 0. 0. 0. ] [-0.00057665 0.00247797 -0.00057665 0. 0. 0. ] [-0.00057664 -0.00057665 0.00247797 0. 0. 0. ] [ 0. 0. 0. 0.00928104 0. 0. ] [ 0. 0. ...
[[469.88111172 142.50942212 142.50828118 0. 0. 0. ] [142.50942212 469.88259558 142.50921344 0. 0. 0. ] [142.50828118 142.50921344 469.88261698 0. 0. 0. ] [ 0. 0. 0. 107.74649408 0. 0. ] [ 0. 0. ...
[[469.88111172 142.50942212 142.50828118 0. 0. 0. ] [142.50942212 469.88259558 142.50921344 0. 0. 0. ] [142.50828118 142.50921344 469.88261698 0. 0. 0. ] [ 0. 0. 0. 107.74649408 0. 0. ] [ 0. 0. ...
mp-12759
Zn2CuAu
8
59
118.089247
Full Formula (Zn4 Cu2 Au2) Reduced Formula: Zn2CuAu abc : 4.483492 4.700326 5.603586 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- --- -------- ------- 0 Zn 0.5 0.681189 0.74926 1 Zn 0.5 0.681189 0.25074 2 Zn 0 0.318811 0.24926 3 Z...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Zn4 Cu2 Au2 1.0 4.483492 0.000000 0.000000 0.000000 4.700326 0.000000 0.000000 0.000000 5.603586 Zn Cu Au 4 2 2 direct 0.500000 0.681189 0.749260 Zn 0.500000 0.681189 0.250740 Zn 0.000000 0.318811 0.249260 Zn 0.000000 0.318811 0.750740 Zn 0.000000 0.814048 0.500000 Cu 0.500000 0.185952 0.000000 Cu 0.500000 0.177609 0.5...
0.743802
24.567481
26.391825
28.216169
111.942807
112.010917
112.079027
0.39077
[[ 0.01726155 -0.01014547 -0.00455442 0. 0. 0. ] [-0.01014547 0.01495377 -0.00150136 0. 0. 0. ] [-0.00455442 -0.00150136 0.00912029 0. 0. 0. ] [ 0. 0. 0. 0.02956546 0. 0. ] [ 0. 0. ...
[[144.59970908 107.12474198 89.8436419 0. 0. 0. ] [107.12474198 147.35850092 77.75287776 0. 0. 0. ] [ 89.8436419 77.75287776 167.31051168 0. 0. 0. ] [ 0. 0. 0. 33.82324776 0. 0. ] [ 0. 0. ...
[[167.31051168 89.8436419 77.75287776 0. 0. 0. ] [ 89.8436419 144.59970908 107.12474198 0. 0. 0. ] [ 77.75287776 107.12474198 147.35850092 0. 0. 0. ] [ 0. 0. 0. 30.12869483 0. 0. ] [ 0. 0. ...
mp-12761
BeAu2
6
139
88.587272
Full Formula (Be2 Au4) Reduced Formula: BeAu2 abc : 2.928146 2.928146 10.332038 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 Be 0 0 0 1 Be 0.5 0.5 0.5 2 Au 0.5 0.5 0.858866 3 Au 0.5 0.5 0.141134 4 Au 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Be2 Au4 1.0 2.928146 0.000000 0.000000 0.000000 2.928146 0.000000 0.000000 0.000000 10.332038 Be Au 2 4 direct 0.000000 0.000000 0.000000 Be 0.500000 0.500000 0.500000 Be 0.500000 0.500000 0.858866 Au 0.500000 0.500000 0.141134 Au 0.000000 0.000000 0.358866 Au 0.000000 0.000000 0.641134 Au
0.477231
29.041242
30.340937
31.640632
134.786888
136.788246
138.789604
0.396731
[[ 0.00984802 -0.000962 -0.00736714 0. 0. 0. ] [-0.000962 0.00984801 -0.00736708 0. 0. 0. ] [-0.00736714 -0.00736708 0.01911554 0. 0. 0. ] [ 0. 0. 0. 0.03022717 0. 0. ] [ 0. 0. ...
[[202.14057023 109.63339196 120.15751364 0. 0. 0. ] [109.63339196 202.1397816 120.15693884 0. 0. 0. ] [120.15751364 120.15693884 144.93039829 0. 0. 0. ] [ 0. 0. 0. 33.08282245 0. 0. ] [ 0. 0. ...
[[202.14057023 109.63339196 120.15751364 0. 0. 0. ] [109.63339196 202.1397816 120.15693884 0. 0. 0. ] [120.15751364 120.15693884 144.93039829 0. 0. 0. ] [ 0. 0. 0. 33.08282245 0. 0. ] [ 0. 0. ...
mp-12769
YSi2
12
141
232.459938
Full Formula (Y4 Si8) Reduced Formula: YSi2 abc : 3.946696 3.946696 14.923849 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- --- ---- -------- 0 Y 0 0.25 0.875 1 Y 0.5 0.25 0.625 2 Y 0.5 0.75 0.375 3 Y 0 0.75 0.125 4 Si ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y4 Si8 1.0 3.946696 0.000000 0.000000 0.000000 3.946696 0.000000 0.000000 0.000000 14.923849 Y Si 4 8 direct 0.000000 0.250000 0.875000 Y 0.500000 0.250000 0.625000 Y 0.500000 0.750000 0.375000 Y 0.000000 0.750000 0.125000 Y 0.000000 0.750000 0.706363 Si 0.500000 0.750000 0.956363 Si 0.000000 0.750000 0.543637 Si 0.500...
1.399356
23.103546
26.300373
29.4972
84.178046
84.837188
85.49633
0.359513
[[ 0.01900593 -0.0083739 -0.00759092 0. 0. 0. ] [-0.0083739 0.01900565 -0.0075907 0. 0. 0. ] [-0.00759092 -0.0075907 0.02097904 0. 0. 0. ] [ 0. 0. 0. 0.04572871 0. 0. ] [ 0. 0. ...
[[115.5611841 79.0381975 70.41174962 0. 0. 0. ] [ 79.0381975 115.5620459 70.41166726 0. 0. 0. ] [ 70.41174962 70.41166726 98.6205146 0. 0. 0. ] [ 0. 0. 0. 21.86809962 0. 0. ] [ 0. 0. ...
[[115.5611841 79.0381975 70.41174962 0. 0. 0. ] [ 79.0381975 115.5620459 70.41166726 0. 0. 0. ] [ 70.41174962 70.41166726 98.6205146 0. 0. 0. ] [ 0. 0. 0. 21.86809962 0. 0. ] [ 0. 0. ...
mp-12772
Hf2Al
12
140
245.159288
Full Formula (Hf8 Al4) Reduced Formula: Hf2Al abc : 6.840380 6.840380 5.239476 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- -------- -------- ---- 0 Hf 0.151349 0.348651 0.5 1 Hf 0.348651 0.848651 0.5 2 Hf 0.348651 0.151349 0 3 H...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf8 Al4 1.0 6.840380 0.000000 0.000000 0.000000 6.840380 0.000000 0.000000 0.000000 5.239476 Hf Al 8 4 direct 0.151349 0.348651 0.500000 Hf 0.348651 0.848651 0.500000 Hf 0.348651 0.151349 0.000000 Hf 0.151349 0.651349 0.000000 Hf 0.651349 0.848651 0.000000 Hf 0.848651 0.348651 0.000000 Hf 0.848651 0.651349 0.500000 Hf ...
0.338669
53.710645
55.516093
57.321541
113.077126
113.219899
113.362671
0.289273
[[ 0.00950823 -0.00352947 -0.00282684 0. 0. 0. ] [-0.00352947 0.00950837 -0.00282686 0. 0. 0. ] [-0.00282684 -0.00282686 0.00819327 0. 0. 0. ] [ 0. 0. 0. 0.01387735 0. 0. ] [ 0. 0. ...
[[162.47681585 85.77540947 85.65210237 0. 0. 0. ] [ 85.77540947 162.47441242 85.65152618 0. 0. 0. ] [ 85.65210237 85.65152618 181.15473836 0. 0. 0. ] [ 0. 0. 0. 72.05986653 0. 0. ] [ 0. 0. ...
[[162.47681585 85.77540947 85.65210237 0. 0. 0. ] [ 85.77540947 162.47441242 85.65152618 0. 0. 0. ] [ 85.65210237 85.65152618 181.15473836 0. 0. 0. ] [ 0. 0. 0. 72.05986653 0. 0. ] [ 0. 0. ...
mp-12777
AlCu3
16
225
201.155574
Full Formula (Al4 Cu12) Reduced Formula: AlCu3 abc : 5.859277 5.859277 5.859277 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Al 0 0 0 1 Al 0 0.5 0.5 2 Al 0.5 0 0.5 3 Al 0.5 0.5 0 4 Cu 0.5 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Al4 Cu12 1.0 5.859277 0.000000 0.000000 0.000000 5.859277 0.000000 0.000000 0.000000 5.859277 Al Cu 4 12 direct 0.000000 0.000000 0.000000 Al 0.000000 0.500000 0.500000 Al 0.500000 0.000000 0.500000 Al 0.500000 0.500000 0.000000 Al 0.500000 0.000000 0.000000 Cu 0.750000 0.250000 0.250000 Cu 0.250000 0.750000 0.750000 C...
7.129504
26.642002
45.636428
64.630855
130.54709
130.547093
130.547096
0.343453
[[ 0.02708795 -0.01226781 -0.01226977 0. 0. 0. ] [-0.01226781 0.02709322 -0.01227076 0. 0. 0. ] [-0.01226977 -0.01227076 0.02709558 0. 0. 0. ] [ 0. 0. 0. 0.01007577 0. 0. ] [ 0. 0. ...
[[147.50535322 122.08281458 122.08285823 0. 0. 0. ] [122.08281458 147.47536759 122.07020213 0. 0. 0. ] [122.08285823 122.07020213 147.47139091 0. 0. 0. ] [ 0. 0. 0. 99.24803888 0. 0. ] [ 0. 0. ...
[[147.50535322 122.08281458 122.08285823 0. 0. 0. ] [122.08281458 147.47536759 122.07020213 0. 0. 0. ] [122.08285823 122.07020213 147.47139091 0. 0. 0. ] [ 0. 0. 0. 99.24803888 0. 0. ] [ 0. 0. ...
mp-12778
VOs
2
221
27.643864
Full Formula (V1 Os1) Reduced Formula: VOs abc : 3.023660 3.023660 3.023660 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 V 0 0 0 1 Os 0.5 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
V1 Os1 1.0 3.023660 0.000000 0.000000 0.000000 3.023660 0.000000 0.000000 0.000000 3.023660 V Os 1 1 direct 0.000000 0.000000 0.000000 V 0.500000 0.500000 0.500000 Os
0.279655
111.879733
115.008507
118.137282
283.784605
283.784605
283.784605
0.321482
[[ 0.0042511 -0.00153824 -0.00153826 0. 0. 0. ] [-0.00153824 0.00425112 -0.00153828 0. 0. 0. ] [-0.00153826 -0.00153828 0.00425112 0. 0. 0. ] [ 0. 0. 0. 0.00717778 0. 0. ] [ 0. 0. ...
[[398.93838096 226.20664404 226.20829181 0. 0. 0. ] [226.20664404 398.93702493 226.20853985 0. 0. 0. ] [226.20829181 226.20853985 398.93909118 0. 0. 0. ] [ 0. 0. 0. 139.31889506 0. 0. ] [ 0. 0. ...
[[398.93838096 226.20664404 226.20829181 0. 0. 0. ] [226.20664404 398.93702493 226.20853985 0. 0. 0. ] [226.20829181 226.20853985 398.93909118 0. 0. 0. ] [ 0. 0. 0. 139.31889506 0. 0. ] [ 0. 0. ...
mp-12794
Al2Cu
3
123
49.033832
Full Formula (Al2 Cu1) Reduced Formula: Al2Cu abc : 4.131355 4.131355 2.872836 angles: 90.000000 90.000000 90.000000 Sites (3) # SP a b c --- ---- --- --- --- 0 Al 0 0.5 0.5 1 Al 0.5 0 0.5 2 Cu 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Al2 Cu1 1.0 4.131355 0.000000 0.000000 0.000000 4.131355 0.000000 0.000000 0.000000 2.872836 Al Cu 2 1 direct 0.000000 0.500000 0.500000 Al 0.500000 0.000000 0.500000 Al 0.000000 0.000000 0.000000 Cu
0.526451
47.304578
49.785448
52.266318
90.033978
90.124246
90.214514
0.266746
[[ 0.00667532 0.00089012 -0.00363234 0. 0. 0. ] [ 0.00089012 0.00667519 -0.00363237 0. 0. 0. ] [-0.00363234 -0.00363237 0.01050559 0. 0. 0. ] [ 0. 0. 0. 0.01968317 0. 0. ] [ 0. 0. ...
[[185.36574342 12.51170065 68.41681184 0. 0. 0. ] [ 12.51170065 185.37083107 68.41900058 0. 0. 0. ] [ 68.41681184 68.41900058 142.49902503 0. 0. 0. ] [ 0. 0. 0. 50.8048246 0. 0. ] [ 0. 0. ...
[[185.36574342 12.51170065 68.41681184 0. 0. 0. ] [ 12.51170065 185.37083107 68.41900058 0. 0. 0. ] [ 68.41681184 68.41900058 142.49902503 0. 0. 0. ] [ 0. 0. 0. 50.8048246 0. 0. ] [ 0. 0. ...
mp-12802
AlCu3
8
59
100.269129
Full Formula (Al2 Cu6) Reduced Formula: AlCu3 abc : 4.238274 4.556975 5.191604 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- --- -------- -------- 0 Al 0 0.835896 0 1 Al 0.5 0.164104 0.5 2 Cu 0 0.835361 0.5 3 Cu 0.5 0.164639...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Al2 Cu6 1.0 4.238274 0.000000 0.000000 0.000000 4.556975 0.000000 0.000000 0.000000 5.191604 Al Cu 2 6 direct 0.000000 0.835896 0.000000 Al 0.500000 0.164104 0.500000 Al 0.000000 0.835361 0.500000 Cu 0.500000 0.164639 0.000000 Cu 0.000000 0.336850 0.251014 Cu 0.000000 0.336850 0.748986 Cu 0.500000 0.663150 0.248986 Cu ...
0.607291
43.126024
45.742655
48.359287
132.990924
133.027502
133.064081
0.345751
[[ 1.00051283e-02 -5.74332082e-03 -1.63983731e-03 -6.33594100e-06 3.48536963e-05 -1.63245416e-05] [-5.74332082e-03 9.10908788e-03 -8.48262472e-04 -3.27748427e-06 -2.63572843e-05 -8.44443284e-06] [-1.63983731e-03 -8.48262472e-04 4.86793517e-03 1.88085427e-05 -2.24231375e-05 4.84601794e-05] [-6.33594100e-06...
[[ 1.85308279e+02 1.24673653e+02 8.41486015e+01 0.00000000e+00 -6.56988733e-02 0.00000000e+00] [ 1.24673653e+02 1.95471113e+02 7.60606259e+01 0.00000000e+00 1.28371735e-01 0.00000000e+00] [ 8.41486015e+01 7.60606259e+01 2.47031572e+02 -1.68295026e-01 2.35612489e-01 -3.26834492e-01] [ 0.00000000e+00...
[[ 2.47031572e+02 8.41486015e+01 7.60606259e+01 -3.26834492e-01 -1.68295026e-01 2.35612489e-01] [ 8.41486015e+01 1.85308279e+02 1.24673653e+02 0.00000000e+00 0.00000000e+00 -6.56988733e-02] [ 7.60606259e+01 1.24673653e+02 1.95471113e+02 0.00000000e+00 0.00000000e+00 1.28371735e-01] [-3.26834492e-01...
mp-1281
VIr
2
123
27.890416
Full Formula (V1 Ir1) Reduced Formula: VIr abc : 2.755770 2.755770 3.672561 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 V 0.5 0.5 0.5 1 Ir 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
V1 Ir1 1.0 2.755770 0.000000 0.000000 0.000000 2.755770 0.000000 0.000000 0.000000 3.672561 V Ir 1 1 direct 0.500000 0.500000 0.500000 V 0.000000 0.000000 0.000000 Ir
0.62061
115.522416
122.690032
129.857648
274.282152
274.303719
274.325286
0.305378
[[ 0.00263008 -0.00017959 -0.0012137 0. 0. 0. ] [-0.00017959 0.00263007 -0.0012137 0. 0. 0. ] [-0.0012137 -0.0012137 0.00359971 0. 0. 0. ] [ 0. 0. 0. 0.00667555 0. 0. ] [ 0. 0. ...
[[484.32026559 128.40609807 206.59073812 0. 0. 0. ] [128.40609807 484.32076027 206.59090118 0. 0. 0. ] [206.59073812 206.59090118 417.1110746 0. 0. 0. ] [ 0. 0. 0. 149.80033535 0. 0. ] [ 0. 0. ...
[[484.32026559 128.40609807 206.59073812 0. 0. 0. ] [128.40609807 484.32076027 206.59090118 0. 0. 0. ] [206.59073812 206.59090118 417.1110746 0. 0. 0. ] [ 0. 0. 0. 149.80033535 0. 0. ] [ 0. 0. ...
mp-1282
VC
8
225
72.039866
Full Formula (V4 C4) Reduced Formula: VC abc : 4.160935 4.160935 4.160935 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- --- --- --- 0 V 0 0 0 1 V 0 0.5 0.5 2 V 0.5 0 0.5 3 V 0.5 0.5 0 4 C 0 0 0.5 5 C 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
V4 C4 1.0 4.160935 0.000000 0.000000 0.000000 4.160935 0.000000 0.000000 0.000000 4.160935 V C 4 4 direct 0.000000 0.000000 0.000000 V 0.000000 0.500000 0.500000 V 0.500000 0.000000 0.500000 V 0.500000 0.500000 0.000000 V 0.000000 0.000000 0.500000 C 0.000000 0.500000 0.000000 C 0.500000 0.000000 0.000000 C 0.500000 0....
0.066263
202.799502
204.14332
205.487138
306.758645
306.758645
306.758645
0.227668
[[ 0.00178096 -0.00034716 -0.00034717 0. 0. 0. ] [-0.00034716 0.00178096 -0.00034716 0. 0. 0. ] [-0.00034717 -0.00034716 0.00178096 0. 0. 0. ] [ 0. 0. 0. 0.0053808 0. 0. ] [ 0. 0. ...
[[620.02470838 150.12576339 150.12689983 0. 0. 0. ] [150.12576339 620.02296399 150.12520011 0. 0. 0. ] [150.12689983 150.12520011 620.02440784 0. 0. 0. ] [ 0. 0. 0. 185.84602446 0. 0. ] [ 0. 0. ...
[[620.02470838 150.12576339 150.12689983 0. 0. 0. ] [150.12576339 620.02296399 150.12520011 0. 0. 0. ] [150.12689983 150.12520011 620.02440784 0. 0. 0. ] [ 0. 0. 0. 185.84602446 0. 0. ] [ 0. 0. ...
mp-1285
PtO2
6
58
66.957145
Full Formula (Pt2 O4) Reduced Formula: PtO2 abc : 4.552896 4.609798 3.190269 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- -------- -------- --- 0 Pt 0 0 0 1 Pt 0.5 0.5 0.5 2 O 0.637687 0.740803 0 3 O 0....
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Pt2 O4 1.0 4.552896 0.000000 0.000000 0.000000 4.609798 0.000000 0.000000 0.000000 3.190269 Pt O 2 4 direct 0.000000 0.000000 0.000000 Pt 0.500000 0.500000 0.500000 Pt 0.637687 0.740803 0.000000 O 0.362313 0.259197 0.000000 O 0.862313 0.240803 0.500000 O 0.137687 0.759197 0.500000 O
1.629
75.271
87.341
99.411
201.06
203.591
206.122
0.312
[[ 8.93269776e-03 -5.44300780e-03 -1.14041924e-03 -4.78843448e-08 -1.15489815e-08 -3.33025516e-09] [-5.44300780e-03 7.76444962e-03 -8.10580190e-04 5.05787457e-08 -7.42737434e-09 -2.36705833e-09] [-1.14041924e-03 -8.10580190e-04 3.06449745e-03 1.63937947e-08 -5.47394046e-09 8.94895325e-09] [-4.78843448e-08...
[[ 2.417020e+02 1.839055e+02 1.385910e+02 0.000000e+00 5.000000e-04 0.000000e+00] [ 1.839055e+02 2.723790e+02 1.404845e+02 -5.000000e-04 5.000000e-04 0.000000e+00] [ 1.385910e+02 1.404845e+02 4.150520e+02 -5.000000e-04 5.000000e-04 -5.000000e-04] [ 0.000000e+00 -5.000000e-04 -5.000000e-04 6.874300...
[[ 2.417020e+02 1.839055e+02 1.385910e+02 0.000000e+00 5.000000e-04 0.000000e+00] [ 1.839055e+02 2.723790e+02 1.404845e+02 -5.000000e-04 5.000000e-04 0.000000e+00] [ 1.385910e+02 1.404845e+02 4.150520e+02 -5.000000e-04 5.000000e-04 -5.000000e-04] [ 0.000000e+00 -5.000000e-04 -5.000000e-04 6.874300...
mp-129
Mo
2
229
31.847895
Full Formula (Mo2) Reduced Formula: Mo abc : 3.169764 3.169764 3.169764 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Mo 0 0 0 1 Mo 0.5 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mo2 1.0 3.169764 0.000000 0.000000 0.000000 3.169764 0.000000 0.000000 0.000000 3.169764 Mo 2 direct 0.000000 0.000000 0.000000 Mo 0.500000 0.500000 0.500000 Mo
0.184643
122.160937
124.416552
126.672166
262.389753
262.389753
262.389753
0.295275
[[ 0.00254525 -0.00063744 -0.00063744 0. 0. 0. ] [-0.00063744 0.00254526 -0.00063744 0. 0. 0. ] [-0.00063744 -0.00063744 0.00254526 0. 0. 0. ] [ 0. 0. 0. 0.00939959 0. 0. ] [ 0. 0. ...
[[471.85643814 157.65718118 157.6571312 0. 0. 0. ] [157.65718118 471.85461632 157.65661095 0. 0. 0. ] [157.6571312 157.65661095 471.85487464 0. 0. 0. ] [ 0. 0. 0. 106.38756432 0. 0. ] [ 0. 0. ...
[[471.85643814 157.65718118 157.6571312 0. 0. 0. ] [157.65718118 471.85461632 157.65661095 0. 0. 0. ] [157.6571312 157.65661095 471.85487464 0. 0. 0. ] [ 0. 0. 0. 106.38756432 0. 0. ] [ 0. 0. ...
mp-1294
YCo2
24
227
371.928883
Full Formula (Y8 Co16) Reduced Formula: YCo2 abc : 7.191508 7.191508 7.191508 angles: 90.000000 90.000000 90.000000 Sites (24) # SP a b c --- ---- ----- ----- ----- 0 Y 0.125 0.125 0.125 1 Y 0.875 0.375 0.375 2 Y 0.125 0.625 0.625 3 Y 0.875 0.875 0....
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y8 Co16 1.0 7.191508 0.000000 0.000000 0.000000 7.191508 0.000000 0.000000 0.000000 7.191508 Y Co 8 16 direct 0.125000 0.125000 0.125000 Y 0.875000 0.375000 0.375000 Y 0.125000 0.625000 0.625000 Y 0.875000 0.875000 0.875000 Y 0.625000 0.125000 0.625000 Y 0.375000 0.375000 0.875000 Y 0.625000 0.625000 0.125000 Y 0.37500...
0.228527
27.899256
28.536829
29.174402
114.943453
114.943455
114.943457
0.385353
[[ 0.01610588 -0.00660386 -0.006604 0. 0. 0. ] [-0.00660386 0.01610753 -0.00660262 0. 0. 0. ] [-0.006604 -0.00660262 0.0161075 0. 0. 0. ] [ 0. 0. 0. 0.02945839 0. 0. ] [ 0. 0. ...
[[144.31800449 100.27061375 100.27164651 0. 0. 0. ] [100.27061375 144.28796689 100.25553622 0. 0. 0. ] [100.27164651 100.25553622 144.28954606 0. 0. 0. ] [ 0. 0. 0. 33.94619049 0. 0. ] [ 0. 0. ...
[[144.31800449 100.27061375 100.27164651 0. 0. 0. ] [100.27061375 144.28796689 100.25553622 0. 0. 0. ] [100.27164651 100.25553622 144.28954606 0. 0. 0. ] [ 0. 0. 0. 33.94619049 0. 0. ] [ 0. 0. ...
mp-12961
YAlPd
9
189
181.580358
Full Formula (Y3 Al3 Pd3) Reduced Formula: YAlPd abc : 7.167248 7.167248 4.081627 angles: 90.000000 90.000000 119.999999 Sites (9) # SP a b c --- ---- -------- -------- --- 0 Y 0.415689 0.415689 0.5 1 Y 0.584311 0 0.5 2 Y 0 0.584311 0.5 3 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y3 Al3 Pd3 1.0 7.167248 0.000000 0.000000 -3.583624 6.207019 0.000000 0.000000 0.000000 4.081627 Y Al Pd 3 3 3 direct 0.415689 0.415689 0.500000 Y 0.584311 0.000000 0.500000 Y 0.000000 0.584311 0.500000 Y 0.000000 0.237356 0.000000 Al 0.762644 0.762644 0.000000 Al 0.237356 0.000000 0.000000 Al 0.666667 0.333333 0.00000...
4.012755
18.04934
25.266763
32.484187
91.929811
92.574978
93.220144
0.374914
[[ 2.47884010e-02 7.95298328e-03 -2.76116548e-02 0.00000000e+00 -3.03570360e-18 0.00000000e+00] [ 7.95298328e-03 2.40655909e-02 -2.69926681e-02 0.00000000e+00 -9.73959551e-19 0.00000000e+00] [-2.76116548e-02 -2.69926681e-02 5.53265517e-02 0.00000000e+00 2.12676340e-18 0.00000000e+00] [ 0.00000000e+00...
[[1.21745900e+02 6.16545000e+01 9.08393000e+01 0.00000000e+00 1.15389222e-14 0.00000000e+00] [6.16545000e+01 1.22996200e+02 9.07770000e+01 0.00000000e+00 5.55848812e-15 0.00000000e+00] [9.08393000e+01 9.07770000e+01 1.07697600e+02 0.00000000e+00 6.59457606e-15 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.0...
[[121.7459 61.6545 90.8393 0. 0. 0. ] [ 61.6545 122.9962 90.777 0. 0. 0. ] [ 90.8393 90.777 107.6976 0. 0. 0. ] [ 0. 0. 0. 48.4891 0. 0. ] [ 0. 0. 0. 0. 48.8028 0. ] [ 0. 0. 0. 0. ...
mp-1299
SiPt2
6
139
95.073343
Full Formula (Si2 Pt4) Reduced Formula: SiPt2 abc : 3.981634 3.981634 5.997028 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- ---- 0 Si 0 0 0 1 Si 0.5 0.5 0.5 2 Pt 0.5 0 0.75 3 Pt 0 0.5 0.75 4 Pt 0 0.5 0.25 5 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Si2 Pt4 1.0 3.981634 0.000000 0.000000 0.000000 3.981634 0.000000 0.000000 0.000000 5.997028 Si Pt 2 4 direct 0.000000 0.000000 0.000000 Si 0.500000 0.500000 0.500000 Si 0.500000 0.000000 0.750000 Pt 0.000000 0.500000 0.750000 Pt 0.000000 0.500000 0.250000 Pt 0.500000 0.000000 0.250000 Pt
0.849688
61.581361
66.673617
71.765872
201.007278
203.296022
205.584766
0.352178
[[ 0.00718253 -0.00389569 -0.00201523 0. 0. 0. ] [-0.00389569 0.007183 -0.00201524 0. 0. 0. ] [-0.00201523 -0.00201524 0.00646174 0. 0. 0. ] [ 0. 0. 0. 0.01780758 0. 0. ] [ 0. 0. ...
[[291.43844531 201.16284636 153.62847078 0. 0. 0. ] [201.16284636 291.41776338 153.62207768 0. 0. 0. ] [153.62847078 153.62207768 250.57989162 0. 0. 0. ] [ 0. 0. 0. 56.1558513 0. 0. ] [ 0. 0. ...
[[291.43844531 201.16284636 153.62847078 0. 0. 0. ] [201.16284636 291.41776338 153.62207768 0. 0. 0. ] [153.62847078 153.62207768 250.57989162 0. 0. 0. ] [ 0. 0. 0. 56.1558513 0. 0. ] [ 0. 0. ...
mp-12990
Ti2AlC
8
194
112.035535
Full Formula (Ti4 Al2 C2) Reduced Formula: Ti2AlC abc : 3.068509 3.068509 13.739483 angles: 90.000000 90.000000 120.000015 Sites (8) # SP a b c --- ---- -------- -------- -------- 0 Ti 0.333333 0.666667 0.083461 1 Ti 0.666667 0.333333 0.583461 2 Ti 0.66666...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ti4 Al2 C2 1.0 3.068509 0.000000 0.000000 -1.534255 2.657406 0.000000 0.000000 0.000000 13.739483 Ti Al C 4 2 2 direct 0.333333 0.666667 0.083461 Ti 0.666667 0.333333 0.583461 Ti 0.666667 0.333333 0.916539 Ti 0.333333 0.666667 0.416539 Ti 0.333333 0.666667 0.750000 Al 0.666667 0.333333 0.250000 Al 0.000000 0.000000 0.0...
0.021867
112.133723
112.341346
112.548969
136.68108
136.910119
137.139159
0.177841
[[ 3.54745386e-03 -5.97770202e-04 -6.48295526e-04 0.00000000e+00 0.00000000e+00 -1.07997818e-06] [-5.97770202e-04 3.55915467e-03 -6.56967039e-04 0.00000000e+00 0.00000000e+00 -8.73636501e-07] [-6.48295526e-04 -6.56967039e-04 4.01575859e-03 0.00000000e+00 0.00000000e+00 -7.73886479e-07] [ 0.00000000e+00...
[[3.03096740e+02 6.18043105e+01 5.90423177e+01 0.00000000e+00 0.00000000e+00 5.09371750e-02] [6.18043105e+01 3.02316771e+02 5.94357556e+01 0.00000000e+00 0.00000000e+00 4.49532200e-02] [5.90423177e+01 5.94357556e+01 2.68274152e+02 0.00000000e+00 0.00000000e+00 3.85649183e-02] [0.00000000e+00 0.00000000e+00 0.0...
[[3.03096740e+02 6.18043105e+01 5.90423177e+01 0.00000000e+00 0.00000000e+00 5.09371750e-02] [6.18043105e+01 3.02316771e+02 5.94357556e+01 0.00000000e+00 0.00000000e+00 4.49532200e-02] [5.90423177e+01 5.94357556e+01 2.68274152e+02 0.00000000e+00 0.00000000e+00 3.85649183e-02] [0.00000000e+00 0.00000000e+00 0.0...
mp-13
Fe
2
229
22.854556
Full Formula (Fe2) Reduced Formula: Fe abc : 2.837860 2.837860 2.837860 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Fe 0 0 0 1 Fe 0.5 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Fe2 1.0 2.837860 0.000000 0.000000 0.000000 2.837860 0.000000 0.000000 0.000000 2.837860 Fe 2 direct 0.000000 0.000000 0.000000 Fe 0.500000 0.500000 0.500000 Fe
0.609602
69.378638
73.607976
77.837314
182.459241
182.459241
182.459241
0.322199
[[ 0.00748832 -0.0028307 -0.00283071 0. 0. 0. ] [-0.0028307 0.00748813 -0.00283059 0. 0. 0. ] [-0.00283071 -0.00283059 0.00748823 0. 0. 0. ] [ 0. 0. 0. 0.01026425 0. 0. ] [ 0. 0. ...
[[247.06437303 150.15692195 150.15572874 0. 0. 0. ] [150.15692195 247.06799685 150.15547764 0. 0. 0. ] [150.15572874 150.15547764 247.06454073 0. 0. 0. ] [ 0. 0. 0. 97.4255301 0. 0. ] [ 0. 0. ...
[[247.06437303 150.15692195 150.15572874 0. 0. 0. ] [150.15692195 247.06799685 150.15547764 0. 0. 0. ] [150.15572874 150.15547764 247.06454073 0. 0. 0. ] [ 0. 0. 0. 97.4255301 0. 0. ] [ 0. 0. ...
mp-13010
YSn2
12
63
319.539731
Full Formula (Y4 Sn8) Reduced Formula: YSn2 abc : 4.445528 16.482220 4.360997 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- --- -------- ---- 0 Y 0 0.098887 0.75 1 Y 0 0.901113 0.25 2 Y 0.5 0.598887 0.75 3 Y 0.5 0.401113 0....
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y4 Sn8 1.0 4.445528 0.000000 0.000000 0.000000 16.482220 0.000000 0.000000 0.000000 4.360997 Y Sn 4 8 direct 0.000000 0.098887 0.750000 Y 0.000000 0.901113 0.250000 Y 0.500000 0.598887 0.750000 Y 0.500000 0.401113 0.250000 Y 0.500000 0.936744 0.750000 Sn 0.500000 0.063256 0.250000 Sn 0.500000 0.248877 0.750000 Sn 0.500...
0.671126
33.590737
35.72649
37.862242
57.114205
58.122557
59.130909
0.244925
[[ 0.01661074 -0.00441363 -0.00737828 0. 0. 0. ] [-0.00441363 0.01498708 -0.00218904 0. 0. 0. ] [-0.00737828 -0.00218904 0.01387285 0. 0. 0. ] [ 0. 0. 0. 0.02575173 0. 0. ] [ 0. 0. ...
[[ 94.68204404 36.06995714 56.04823289 0. 0. 0. ] [ 36.06995714 82.03942359 32.12904668 0. 0. 0. ] [ 56.04823289 32.12904668 106.96224031 0. 0. 0. ] [ 0. 0. 0. 38.83233984 0. 0. ] [ 0. 0. ...
[[ 94.68204404 36.06995714 56.04823289 0. 0. 0. ] [ 36.06995714 82.03942359 32.12904668 0. 0. 0. ] [ 56.04823289 32.12904668 106.96224031 0. 0. 0. ] [ 0. 0. 0. 38.83233984 0. 0. ] [ 0. 0. ...
mp-13082
Mn2CoSi
16
216
178.097453
Full Formula (Mn8 Co4 Si4) Reduced Formula: Mn2CoSi abc : 5.626253 5.626253 5.626253 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Mn 0.25 0.75 0.25 1 Mn 0 0 0 2 Mn 0.25 0.25 0.75 3 Mn 0 0.5 0.5 4 Mn ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mn8 Co4 Si4 1.0 5.626253 0.000000 0.000000 0.000000 5.626253 0.000000 0.000000 0.000000 5.626253 Mn Co Si 8 4 4 direct 0.250000 0.750000 0.250000 Mn 0.000000 0.000000 0.000000 Mn 0.250000 0.250000 0.750000 Mn 0.000000 0.500000 0.500000 Mn 0.750000 0.750000 0.750000 Mn 0.500000 0.000000 0.500000 Mn 0.750000 0.250000 0.2...
1.930372
76.554696
91.332142
106.109588
211.250573
211.256905
211.263238
0.311064
[[ 0.00769564 -0.00308153 -0.00308141 0. 0. 0. ] [-0.00308153 0.00817165 -0.00348959 0. 0. 0. ] [-0.00308141 -0.00348959 0.00817148 0. 0. 0. ] [ 0. 0. 0. 0.00679701 0. 0. ] [ 0. 0. ...
[[274.76545708 180.83855689 180.83840695 0. 0. 0. ] [180.83855689 268.68833789 182.93504572 0. 0. 0. ] [180.83840695 182.93504572 268.69132668 0. 0. 0. ] [ 0. 0. 0. 147.12350974 0. 0. ] [ 0. 0. ...
[[274.76545708 180.83855689 180.83840695 0. 0. 0. ] [180.83855689 268.68833789 182.93504572 0. 0. 0. ] [180.83840695 182.93504572 268.69132668 0. 0. 0. ] [ 0. 0. 0. 147.12350974 0. 0. ] [ 0. 0. ...
mp-13090
YMgAl
9
189
214.173468
Full Formula (Y3 Mg3 Al3) Reduced Formula: YMgAl abc : 7.380252 7.380252 4.540385 angles: 90.000000 90.000000 119.999999 Sites (9) # SP a b c --- ---- -------- -------- --- 0 Y 0 0.567631 0 1 Y 0.432369 0.432369 0 2 Y 0.567631 1 0 3 Mg ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y3 Mg3 Al3 1.0 7.380252 0.000000 0.000000 -3.690126 6.391486 0.000000 0.000000 0.000000 4.540385 Y Mg Al 3 3 3 direct 0.000000 0.567631 0.000000 Y 0.432369 0.432369 0.000000 Y 0.567631 1.000000 0.000000 Y 0.758522 0.758522 0.500000 Mg 0.241478 0.000000 0.500000 Mg 0.000000 0.241478 0.500000 Mg 0.666667 0.333333 0.50000...
0.318031
42.57062
43.921164
45.271708
57.417534
57.440011
57.462489
0.195332
[[ 0.01107928 -0.00165075 -0.00342165 0. 0. 0. ] [-0.00165075 0.01103617 -0.00340228 0. 0. 0. ] [-0.00342165 -0.00340228 0.01225018 0. 0. 0. ] [ 0. 0. 0. 0.01704324 0. 0. ] [ 0. 0. ...
[[105.78498098 27.26644006 37.12003091 0. 0. 0. ] [ 27.26644006 106.12378364 37.08998273 0. 0. 0. ] [ 37.12003091 37.08998273 102.30072485 0. 0. 0. ] [ 0. 0. 0. 58.67429459 0. 0. ] [ 0. 0. ...
[[105.78498098 27.26644006 37.12003091 0. 0. 0. ] [ 27.26644006 106.12378364 37.08998273 0. 0. 0. ] [ 37.12003091 37.08998273 102.30072485 0. 0. 0. ] [ 0. 0. 0. 58.67429459 0. 0. ] [ 0. 0. ...
mp-131
Zr
2
194
47.054835
Full Formula (Zr2) Reduced Formula: Zr abc : 3.238224 3.238225 5.181551 angles: 90.000000 90.000000 119.999993 Sites (2) # SP a b c --- ---- -------- -------- ---- 0 Zr 0.333333 0.666667 0.75 1 Zr 0.666667 0.333333 0.25
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Zr2 1.0 3.238224 0.000000 0.000000 -1.619112 2.804385 0.000000 0.000000 0.000000 5.181551 Zr 2 direct 0.333333 0.666667 0.750000 Zr 0.666667 0.333333 0.250000 Zr
0.280991
33.084434
34.000939
34.917443
93.9426
94.129122
94.315643
0.338801
[[ 0.00941026 -0.0028438 -0.00271751 0. 0. 0. ] [-0.0028438 0.00940014 -0.00274209 0. 0. 0. ] [-0.00271751 -0.00274209 0.0084412 0. 0. 0. ] [ 0. 0. 0. 0.03884503 0. 0. ] [ 0. 0. ...
[[144.85612847 63.43791084 67.24163364 0. 0. 0. ] [ 63.43791084 145.29918667 67.62272554 0. 0. 0. ] [ 67.24163364 67.62272554 162.08093482 0. 0. 0. ] [ 0. 0. 0. 25.74331611 0. 0. ] [ 0. 0. ...
[[144.85612847 63.43791084 67.24163364 0. 0. 0. ] [ 63.43791084 145.29918667 67.62272554 0. 0. 0. ] [ 67.24163364 67.62272554 162.08093482 0. 0. 0. ] [ 0. 0. 0. 25.74331611 0. 0. ] [ 0. 0. ...
mp-13138
Cu3Sn
8
194
117.243079
Full Formula (Cu6 Sn2) Reduced Formula: Cu3Sn abc : 5.599695 5.599695 4.317456 angles: 90.000000 90.000000 119.999996 Sites (8) # SP a b c --- ---- -------- -------- ---- 0 Cu 0.155279 0.844721 0.75 1 Cu 0.310558 0.155279 0.25 2 Cu 0.844721 0.689442 0.25 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Cu6 Sn2 1.0 5.599695 0.000000 0.000000 -2.799847 4.849478 0.000000 0.000000 0.000000 4.317456 Cu Sn 6 2 direct 0.155279 0.844721 0.750000 Cu 0.310558 0.155279 0.250000 Cu 0.844721 0.689442 0.250000 Cu 0.155279 0.310558 0.750000 Cu 0.689442 0.844721 0.750000 Cu 0.844721 0.155279 0.250000 Cu 0.333333 0.666667 0.250000 Sn...
0.554087
35.224213
37.128783
39.033354
105.71087
106.418485
107.1261
0.343727
[[ 1.44701782e-02 -7.82689301e-03 -2.98962417e-03 0.00000000e+00 -1.49837027e-05 -1.69226543e-05] [-7.82689301e-03 1.46200269e-02 -3.14631362e-03 0.00000000e+00 2.07611929e-06 3.16102008e-05] [-2.98962417e-03 -3.14631362e-03 8.29522167e-03 0.00000000e+00 5.86050102e-06 -6.80269649e-06] [ 0.00000000e+00...
[[ 1.34910549e+02 9.00381260e+01 8.27729082e+01 0.00000000e+00 6.78365733e-02 0.00000000e+00] [ 9.00381260e+01 1.34569523e+02 8.34911352e+01 0.00000000e+00 2.91779600e-02 -6.43064933e-02] [ 8.27729082e+01 8.34911352e+01 1.82050492e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 1.34910549e+02 9.00381260e+01 8.27729082e+01 0.00000000e+00 6.78365733e-02 0.00000000e+00] [ 9.00381260e+01 1.34569523e+02 8.34911352e+01 0.00000000e+00 2.91779600e-02 -6.43064933e-02] [ 8.27729082e+01 8.34911352e+01 1.82050492e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
mp-1314
Li12Si7
152
62
2,398.906164
Full Formula (Li96 Si56) Reduced Formula: Li12Si7 abc : 8.538798 14.304680 19.639859 angles: 90.000000 90.000000 90.000000 Sites (152) # SP a b c --- ---- -------- -------- -------- 0 Li 0.66336 0.833688 0.75 1 Li 0.16336 0.666312 0.75 2 Li 0.83664 0.3...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Li96 Si56 1.0 8.538798 0.000000 0.000000 0.000000 14.304680 0.000000 0.000000 0.000000 19.639859 Li Si 96 56 direct 0.663360 0.833688 0.750000 Li 0.163360 0.666312 0.750000 Li 0.836640 0.333688 0.250000 Li 0.336640 0.166312 0.250000 Li 0.612667 0.631238 0.750000 Li 0.112667 0.868762 0.750000 Li 0.887333 0.131238 0.2500...
0.288624
30.808705
31.697597
32.586488
36.086883
36.088772
36.090662
0.160295
[[ 0.01138697 -0.00091588 -0.00128859 0. 0. 0. ] [-0.00091588 0.01056241 -0.00050409 0. 0. 0. ] [-0.00128859 -0.00050409 0.01117864 0. 0. 0. ] [ 0. 0. 0. 0.0417537 0. 0. ] [ 0. 0. ...
[[89.69875779 8.28916833 10.71362134 0. 0. 0. ] [ 8.28916833 95.64558937 5.26856145 0. 0. 0. ] [10.71362134 5.26856145 90.92890964 0. 0. 0. ] [ 0. 0. 0. 23.94997057 0. 0. ] [ 0. 0. ...
[[90.92890964 10.71362134 5.26856145 0. 0. 0. ] [10.71362134 89.69875779 8.28916833 0. 0. 0. ] [ 5.26856145 8.28916833 95.64558937 0. 0. 0. ] [ 0. 0. 0. 27.71150969 0. 0. ] [ 0. 0. ...
mp-13164
Ti2Pd
6
139
97.305263
Full Formula (Ti4 Pd2) Reduced Formula: Ti2Pd abc : 3.123221 3.123221 9.975414 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 Ti 0.5 0.5 0.835423 1 Ti 0.5 0.5 0.164577 2 Ti 0 0 0.335423 3 Ti 0 0 0.664577 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ti4 Pd2 1.0 3.123221 0.000000 0.000000 0.000000 3.123221 0.000000 0.000000 0.000000 9.975414 Ti Pd 4 2 direct 0.500000 0.500000 0.835423 Ti 0.500000 0.500000 0.164577 Ti 0.000000 0.000000 0.335423 Ti 0.000000 0.000000 0.664577 Ti 0.000000 0.000000 0.000000 Pd 0.500000 0.500000 0.500000 Pd
0.737576
58.14453
62.390399
66.636269
141.572857
142.093083
142.61331
0.308489
[[ 0.00704971 -0.00060166 -0.00446566 0. 0. 0. ] [-0.00060166 0.00704968 -0.00446566 0. 0. 0. ] [-0.00446566 -0.00446566 0.01203008 0. 0. 0. ] [ 0. 0. 0. 0.01185227 0. 0. ] [ 0. 0. ...
[[224.95643518 94.26120101 118.49604896 0. 0. 0. ] [ 94.26120101 224.95755318 118.4964453 0. 0. 0. ] [118.49604896 118.4964453 171.09840805 0. 0. 0. ] [ 0. 0. 0. 84.37201849 0. 0. ] [ 0. 0. ...
[[224.95643518 94.26120101 118.49604896 0. 0. 0. ] [ 94.26120101 224.95755318 118.4964453 0. 0. 0. ] [118.49604896 118.4964453 171.09840805 0. 0. 0. ] [ 0. 0. 0. 84.37201849 0. 0. ] [ 0. 0. ...
mp-1317
CoSb3
32
204
757.457446
Full Formula (Co8 Sb24) Reduced Formula: CoSb3 abc : 9.115617 9.115617 9.115617 angles: 90.000000 90.000000 90.000000 Sites (32) # SP a b c --- ---- -------- -------- -------- 0 Co 0.75 0.25 0.25 1 Co 0.75 0.25 0.75 2 Co 0.25 0.25 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Co8 Sb24 1.0 9.115617 0.000000 0.000000 0.000000 9.115617 0.000000 0.000000 0.000000 9.115617 Co Sb 8 24 direct 0.750000 0.250000 0.250000 Co 0.750000 0.250000 0.750000 Co 0.250000 0.250000 0.250000 Co 0.750000 0.750000 0.250000 Co 0.250000 0.750000 0.750000 Co 0.250000 0.750000 0.250000 Co 0.750000 0.750000 0.750000 C...
0.190349
55.949337
57.014327
58.079317
82.934442
82.934448
82.934454
0.220351
[[ 0.00595457 -0.0009663 -0.00096781 0. 0. 0. ] [-0.0009663 0.00595484 -0.00096764 0. 0. 0. ] [-0.00096781 -0.00096764 0.0059518 0. 0. 0. ] [ 0. 0. 0. 0.02058128 0. 0. ] [ 0. 0. ...
[[179.23007242 34.73736217 34.79188856 0. 0. 0. ] [ 34.73736217 179.22018748 34.78600701 0. 0. 0. ] [ 34.79188856 34.78600701 179.32931359 0. 0. 0. ] [ 0. 0. 0. 48.58783245 0. 0. ] [ 0. 0. ...
[[179.23007242 34.73736217 34.79188856 0. 0. 0. ] [ 34.73736217 179.22018748 34.78600701 0. 0. 0. ] [ 34.79188856 34.78600701 179.32931359 0. 0. 0. ] [ 0. 0. 0. 48.58783245 0. 0. ] [ 0. 0. ...
mp-13171
YMgCu
9
189
194.398365
Full Formula (Y3 Mg3 Cu3) Reduced Formula: YMgCu abc : 7.481587 7.481587 4.010279 angles: 90.000000 90.000000 120.000005 Sites (9) # SP a b c --- ---- -------- -------- --- 0 Y 0 0.586314 0 1 Y 0.586314 0 0 2 Y 0.413686 0.413686 0 3 Mg ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y3 Mg3 Cu3 1.0 7.481587 0.000000 0.000000 -3.740794 6.479244 0.000000 0.000000 0.000000 4.010279 Y Mg Cu 3 3 3 direct 0.000000 0.586314 0.000000 Y 0.586314 0.000000 0.000000 Y 0.413686 0.413686 0.000000 Y 1.000000 0.242981 0.500000 Mg 0.757019 0.757019 0.500000 Mg 0.242981 1.000000 0.500000 Mg 0.333333 0.666667 0.50000...
1.375472
18.921692
21.523462
24.125232
59.560034
59.573504
59.586974
0.338771
[[ 0.02312071 -0.00070445 -0.01664695 0. 0. 0. ] [-0.00070445 0.02267832 -0.01675597 0. 0. 0. ] [-0.01664695 -0.01675597 0.03920551 0. 0. 0. ] [ 0. 0. 0. 0.0287316 0. 0. ] [ 0. 0. ...
[[82.56179701 41.60362379 52.83725858 0. 0. 0. ] [41.60362379 85.40982982 54.16836737 0. 0. 0. ] [52.83725858 54.16836737 71.0926382 0. 0. 0. ] [ 0. 0. 0. 34.80488714 0. 0. ] [ 0. 0. ...
[[82.56179701 41.60362379 52.83725858 0. 0. 0. ] [41.60362379 85.40982982 54.16836737 0. 0. 0. ] [52.83725858 54.16836737 71.0926382 0. 0. 0. ] [ 0. 0. 0. 34.80488714 0. 0. ] [ 0. 0. ...
mp-13172
YMgCu4
24
216
381.140547
Full Formula (Y4 Mg4 Cu16) Reduced Formula: YMgCu4 abc : 7.250396 7.250396 7.250396 angles: 90.000000 90.000000 90.000000 Sites (24) # SP a b c --- ---- -------- -------- -------- 0 Y 0.25 0.75 0.25 1 Y 0.25 0.25 0.75 2 Y 0.75 0.7...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y4 Mg4 Cu16 1.0 7.250396 0.000000 0.000000 0.000000 7.250396 0.000000 0.000000 0.000000 7.250396 Y Mg Cu 4 4 16 direct 0.250000 0.750000 0.250000 Y 0.250000 0.250000 0.750000 Y 0.750000 0.750000 0.750000 Y 0.750000 0.250000 0.250000 Y 0.000000 0.000000 0.000000 Mg 0.000000 0.500000 0.500000 Mg 0.500000 0.000000 0.50000...
0.214663
41.703144
42.598354
43.493563
92.046287
92.046304
92.046321
0.299529
[[ 0.01127324 -0.00381493 -0.00383979 0. 0. 0. ] [-0.00381493 0.01126119 -0.00381861 0. 0. 0. ] [-0.00383979 -0.00381861 0.01127635 0. 0. 0. ] [ 0. 0. 0. 0.01983842 0. 0. ] [ 0. 0. ...
[[136.22542724 69.90585755 70.05995424 0. 0. 0. ] [ 69.90585755 136.1935877 69.92462578 0. 0. 0. ] [ 70.05995424 69.92462578 136.21699528 0. 0. 0. ] [ 0. 0. 0. 50.40724268 0. 0. ] [ 0. 0. ...
[[136.22542724 69.90585755 70.05995424 0. 0. 0. ] [ 69.90585755 136.1935877 69.92462578 0. 0. 0. ] [ 70.05995424 69.92462578 136.21699528 0. 0. 0. ] [ 0. 0. 0. 50.40724268 0. 0. ] [ 0. 0. ...
mp-132
Ca
2
194
84.794576
Full Formula (Ca2) Reduced Formula: Ca abc : 3.898788 3.898788 6.441370 angles: 90.000000 90.000000 120.000003 Sites (2) # SP a b c --- ---- -------- -------- ---- 0 Ca 0.333333 0.666667 0.25 1 Ca 0.666667 0.333333 0.75
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca2 1.0 3.898788 0.000000 0.000000 -1.949394 3.376449 0.000000 0.000000 0.000000 6.441370 Ca 2 direct 0.333333 0.666667 0.250000 Ca 0.666667 0.333333 0.750000 Ca
0.364764
9.371547
9.711868
10.052189
17.478304
17.492469
17.506635
0.265751
[[ 0.03926725 -0.01524319 -0.00418268 0. 0. 0. ] [-0.01524319 0.03901995 -0.00409833 0. 0. 0. ] [-0.00418268 -0.00409833 0.025975 0. 0. 0. ] [ 0. 0. 0. 0.12480277 0. 0. ] [ 0. 0. ...
[[31.24711294 12.94980696 7.07485563 0. 0. 0. ] [12.94980696 31.42658944 7.04375652 0. 0. 0. ] [ 7.07485563 7.04375652 40.74917019 0. 0. 0. ] [ 0. 0. 0. 8.01264244 0. 0. ] [ 0. 0. ...
[[31.24711294 12.94980696 7.07485563 0. 0. 0. ] [12.94980696 31.42658944 7.04375652 0. 0. 0. ] [ 7.07485563 7.04375652 40.74917019 0. 0. 0. ] [ 0. 0. 0. 8.01264244 0. 0. ] [ 0. 0. ...
mp-13202
YCuSn
6
186
131.34246
Full Formula (Y2 Cu2 Sn2) Reduced Formula: YCuSn abc : 4.552621 4.552620 7.317311 angles: 90.000000 90.000000 119.999997 Sites (6) # SP a b c --- ---- -------- -------- -------- 0 Y 0 0 0.999856 1 Y 0 0 0.499856 2 Cu 0.666667...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y2 Cu2 Sn2 1.0 4.552621 0.000000 0.000000 -2.276310 3.942685 0.000000 0.000000 0.000000 7.317311 Y Cu Sn 2 2 2 direct 0.000000 0.000000 0.999856 Y 0.000000 0.000000 0.499856 Y 0.666667 0.333333 0.319438 Cu 0.333333 0.666667 0.819438 Cu 0.333333 0.666667 0.230307 Sn 0.666667 0.333333 0.730307 Sn
0.156112
51.16049
51.841802
52.523115
74.960699
75.820529
76.68036
0.221583
[[ 8.11094691e-03 -2.36532867e-03 -2.10588910e-03 0.00000000e+00 0.00000000e+00 -1.82422480e-05] [-2.36532867e-03 8.17325586e-03 -2.06423476e-03 0.00000000e+00 0.00000000e+00 -2.13927775e-06] [-2.10588910e-03 -2.06423476e-03 1.01270261e-02 0.00000000e+00 0.00000000e+00 -2.92926055e-05] [ 0.00000000e+00...
[[1.50023524e+02 5.40799416e+01 4.22209006e+01 0.00000000e+00 0.00000000e+00 1.89946632e-01] [5.40799416e+01 1.48485340e+02 4.15125215e+01 0.00000000e+00 0.00000000e+00 1.17064835e-01] [4.22209006e+01 4.15125215e+01 1.15987646e+02 0.00000000e+00 0.00000000e+00 1.97721197e-01] [0.00000000e+00 0.00000000e+00 0.0...
[[1.50023524e+02 5.40799416e+01 4.22209006e+01 0.00000000e+00 0.00000000e+00 1.89946632e-01] [5.40799416e+01 1.48485340e+02 4.15125215e+01 0.00000000e+00 0.00000000e+00 1.17064835e-01] [4.22209006e+01 4.15125215e+01 1.15987646e+02 0.00000000e+00 0.00000000e+00 1.97721197e-01] [0.00000000e+00 0.00000000e+00 0.0...
mp-13203
ScCuSn
6
186
116.736286
Full Formula (Sc2 Cu2 Sn2) Reduced Formula: ScCuSn abc : 4.423897 4.423898 6.887556 angles: 90.000000 90.000000 120.000000 Sites (6) # SP a b c --- ---- -------- -------- -------- 0 Sc 0 0 0.997907 1 Sc 0 0 0.497907 2 Cu 0.3333...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc2 Cu2 Sn2 1.0 4.423897 0.000000 0.000000 -2.211949 3.831208 0.000000 0.000000 0.000000 6.887556 Sc Cu Sn 2 2 2 direct 0.000000 0.000000 0.997907 Sc 0.000000 0.000000 0.497907 Sc 0.333333 0.666667 0.828328 Cu 0.666667 0.333333 0.328328 Cu 0.333333 0.666667 0.229374 Sn 0.666667 0.333333 0.729374 Sn
0.110622
54.226838
54.637519
55.048201
82.735008
84.178236
85.621465
0.233191
[[ 7.41547831e-03 -2.51102098e-03 -1.61352258e-03 1.72932082e-06 0.00000000e+00 1.97560742e-06] [-2.51102098e-03 7.29392554e-03 -1.63839455e-03 -2.31290651e-06 0.00000000e+00 -5.73867504e-06] [-1.61352258e-03 -1.63839455e-03 8.90325429e-03 -3.13777517e-06 0.00000000e+00 1.28904714e-06] [ 1.72932082e-06...
[[1.66792393e+02 6.69787386e+01 4.25530800e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.69787386e+01 1.69908564e+02 4.34053648e+01 2.51541450e-02 0.00000000e+00 3.89524283e-02] [4.25530800e+01 4.34053648e+01 1.28017859e+02 2.60757683e-02 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.51541450e-02 2.6...
[[1.66792393e+02 6.69787386e+01 4.25530800e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.69787386e+01 1.69908564e+02 4.34053648e+01 2.51541450e-02 0.00000000e+00 3.89524283e-02] [4.25530800e+01 4.34053648e+01 1.28017859e+02 2.60757683e-02 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.51541450e-02 2.6...
mp-13208
Mg2Pt
12
140
230.730191
Full Formula (Mg8 Pt4) Reduced Formula: Mg2Pt abc : 6.369077 6.369077 5.687894 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- -------- -------- ---- 0 Mg 0.682824 0.182824 0 1 Mg 0.182824 0.317176 0 2 Mg 0.317176 0.817176 0 3 Mg ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg8 Pt4 1.0 6.369077 0.000000 0.000000 0.000000 6.369077 0.000000 0.000000 0.000000 5.687894 Mg Pt 8 4 direct 0.682824 0.182824 0.000000 Mg 0.182824 0.317176 0.000000 Mg 0.317176 0.817176 0.000000 Mg 0.817176 0.682824 0.000000 Mg 0.182824 0.682824 0.500000 Mg 0.682824 0.817176 0.500000 Mg 0.817176 0.317176 0.500000 Mg ...
1.107458
36.151893
40.142069
44.132245
72.591129
72.726596
72.862062
0.266907
[[ 0.01582801 -0.01015965 -0.0008345 0. 0. 0. ] [-0.01015965 0.01582788 -0.00083445 0. 0. 0. ] [-0.0008345 -0.00083445 0.0057771 0. 0. 0. ] [ 0. 0. 0. 0.02713541 0. 0. ] [ 0. 0. ...
[[111.36768881 72.88818488 26.61512357 0. 0. 0. ] [ 72.88818488 111.36849549 26.61489057 0. 0. 0. ] [ 26.61512357 26.61489057 180.78597752 0. 0. 0. ] [ 0. 0. 0. 36.85221999 0. 0. ] [ 0. 0. ...
[[111.36768881 72.88818488 26.61512357 0. 0. 0. ] [ 72.88818488 111.36849549 26.61489057 0. 0. 0. ] [ 26.61512357 26.61489057 180.78597752 0. 0. 0. ] [ 0. 0. 0. 36.85221999 0. 0. ] [ 0. 0. ...
mp-1321
CdSb
16
61
486.289858
Full Formula (Cd8 Sb8) Reduced Formula: CdSb abc : 6.600859 8.428029 8.741153 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- -------- -------- -------- 0 Cd 0.453427 0.12136 0.866914 1 Cd 0.953427 0.37864 0.133086 2 Cd 0.546573 0...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Cd8 Sb8 1.0 6.600859 0.000000 0.000000 0.000000 8.428029 0.000000 0.000000 0.000000 8.741153 Cd Sb 8 8 direct 0.453427 0.121360 0.866914 Cd 0.953427 0.378640 0.133086 Cd 0.546573 0.621360 0.633086 Cd 0.046573 0.878640 0.366914 Cd 0.546573 0.878640 0.133086 Cd 0.046573 0.621360 0.866914 Cd 0.453427 0.378640 0.366914 Cd ...
0.206713
17.208426
17.549468
17.890509
38.831316
38.996937
39.162557
0.30434
[[ 0.02038665 -0.00529037 -0.00848485 0. 0. 0. ] [-0.00529037 0.02027173 -0.00599641 0. 0. 0. ] [-0.00848485 -0.00599641 0.02463728 0. 0. 0. ] [ 0. 0. 0. 0.04488092 0. 0. ] [ 0. 0. ...
[[68.54665162 26.80127953 30.1299239 0. 0. 0. ] [26.80127953 63.63588841 24.71829368 0. 0. 0. ] [30.1299239 24.71829368 56.98148029 0. 0. 0. ] [ 0. 0. 0. 22.28118098 0. 0. ] [ 0. 0. ...
[[56.98148029 30.1299239 24.71829368 0. 0. 0. ] [30.1299239 68.54665162 26.80127953 0. 0. 0. ] [24.71829368 26.80127953 63.63588841 0. 0. 0. ] [ 0. 0. 0. 12.74757386 0. 0. ] [ 0. 0. ...
mp-1331
YCd2
3
191
74.654299
Full Formula (Y1 Cd2) Reduced Formula: YCd2 abc : 4.969955 4.969954 3.489952 angles: 90.000000 90.000000 120.000002 Sites (3) # SP a b c --- ---- -------- -------- --- 0 Y 0 0 0 1 Cd 0.666667 0.333333 0.5 2 Cd 0.333333 0.666667 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y1 Cd2 1.0 4.969955 0.000000 0.000000 -2.484977 4.304106 0.000000 0.000000 0.000000 3.489952 Y Cd 1 2 direct 0.000000 0.000000 0.000000 Y 0.666667 0.333333 0.500000 Cd 0.333333 0.666667 0.500000 Cd
0.309164
30.806608
31.593169
32.379731
54.243109
55.70339
57.163671
0.261505
[[ 1.03131662e-02 -2.01826805e-03 -3.94845951e-03 0.00000000e+00 0.00000000e+00 1.34239740e-06] [-2.01826805e-03 1.03557436e-02 -3.90930893e-03 0.00000000e+00 0.00000000e+00 -6.88784786e-06] [-3.94845951e-03 -3.90930893e-03 1.75186844e-02 0.00000000e+00 0.00000000e+00 2.60017303e-06] [ 0.00000000e+00...
[[1.17139765e+02 3.58133489e+01 3.43933968e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.58133489e+01 1.16396954e+02 3.40458864e+01 0.00000000e+00 0.00000000e+00 2.66408917e-02] [3.43933968e+01 3.40458864e+01 7.24310565e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.0...
[[1.17139765e+02 3.58133489e+01 3.43933968e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.58133489e+01 1.16396954e+02 3.40458864e+01 0.00000000e+00 0.00000000e+00 2.66408917e-02] [3.43933968e+01 3.40458864e+01 7.24310565e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.0...
mp-1332
Si3Mo5
32
140
463.821773
Full Formula (Si12 Mo20) Reduced Formula: Si3Mo5 abc : 9.692098 9.692098 4.937596 angles: 90.000000 90.000000 90.000000 Sites (32) # SP a b c --- ---- -------- -------- ---- 0 Si 0.667279 0.167279 0.5 1 Si 0.832721 0.667279 0.5 2 Si 0.667279 0.832721 0 3...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Si12 Mo20 1.0 9.692098 0.000000 0.000000 0.000000 9.692098 0.000000 0.000000 0.000000 4.937596 Si Mo 12 20 direct 0.667279 0.167279 0.500000 Si 0.832721 0.667279 0.500000 Si 0.667279 0.832721 0.000000 Si 0.832721 0.332721 0.000000 Si 0.000000 0.000000 0.750000 Si 0.000000 0.000000 0.250000 Si 0.167279 0.667279 0.000000...
0.084822
118.787006
119.749182
120.711359
240.792743
241.252888
241.713033
0.287051
[[ 0.00294534 -0.00092108 -0.00073867 0. 0. 0. ] [-0.00092108 0.00294533 -0.00073867 0. 0. 0. ] [-0.00073867 -0.00073867 0.00305912 0. 0. 0. ] [ 0. 0. 0. 0.00970813 0. 0. ] [ 0. 0. ...
[[429.1631894 170.52628361 144.80380331 0. 0. 0. ] [170.52628361 429.16424824 144.8041682 0. 0. 0. ] [144.80380331 144.8041682 396.82135128 0. 0. 0. ] [ 0. 0. 0. 103.00640386 0. 0. ] [ 0. 0. ...
[[429.1631894 170.52628361 144.80380331 0. 0. 0. ] [170.52628361 429.16424824 144.8041682 0. 0. 0. ] [144.80380331 144.8041682 396.82135128 0. 0. 0. ] [ 0. 0. 0. 103.00640386 0. 0. ] [ 0. 0. ...
mp-1334
Y2C
3
166
69.450548
Full Formula (Y2 C1) Reduced Formula: Y2C abc : 6.480724 6.480724 6.480724 angles: 32.392953 32.392940 32.392953 Sites (3) # SP a b c --- ---- -------- -------- -------- 0 Y 0.739842 0.739842 0.739842 1 Y 0.260158 0.260158 0.260158 2 C 0 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y2 C1 1.0 1.807681 -1.043666 6.135376 0.000000 2.087331 6.135376 -1.807681 -1.043666 6.135376 Y C 2 1 direct 0.739842 0.739842 0.739842 Y 0.260158 0.260158 0.260158 Y 0.000000 0.000000 0.000000 C
2.407921
26.132239
32.284035
38.435832
59.951576
61.564837
63.178099
0.276816
[[ 7.32851288e-03 -1.96809397e-03 -9.71264492e-04 1.57345344e-03 0.00000000e+00 0.00000000e+00] [-1.96809397e-03 7.32881794e-03 -9.69649297e-04 -1.50522014e-03 0.00000000e+00 0.00000000e+00] [-9.71264492e-04 -9.69649297e-04 9.84081347e-03 -1.26292566e-05 0.00000000e+00 0.00000000e+00] [ 1.57345344e-03...
[[ 1.50969150e+02 4.25256649e+01 1.90871087e+01 -2.63510901e+00 0.00000000e+00 0.00000000e+00] [ 4.25256649e+01 1.50891526e+02 1.90681741e+01 2.43989509e+00 0.00000000e+00 0.00000000e+00] [ 1.90871087e+01 1.90681741e+01 1.05380320e+02 -3.02409545e-08 0.00000000e+00 0.00000000e+00] [-2.63510901e+00...
[[150.96914951 42.52566488 19.08710866 2.63510902 0. 0. ] [ 42.52566488 150.89152636 19.06817413 -2.43989504 0. 0. ] [ 19.08710866 19.06817413 105.38032003 0. 0. 0. ] [ 2.63510902 -2.43989504 0. 15.32512655 0. 0. ] [ 0. 0. ...
mp-1335
VFe
2
221
23.998446
Full Formula (V1 Fe1) Reduced Formula: VFe abc : 2.884437 2.884437 2.884437 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 V 0.5 0.5 0.5 1 Fe 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
V1 Fe1 1.0 2.884437 0.000000 0.000000 0.000000 2.884437 0.000000 0.000000 0.000000 2.884437 V Fe 1 1 direct 0.500000 0.500000 0.500000 V 0.000000 0.000000 0.000000 Fe
0.200423
59.63655
60.831804
62.027059
196.130112
196.130112
196.130112
0.359451
[[ 0.00755475 -0.00292766 -0.00292759 0. 0. 0. ] [-0.00292766 0.00755471 -0.00292757 0. 0. 0. ] [-0.00292759 -0.00292757 0.00755483 0. 0. 0. ] [ 0. 0. 0. 0.0139706 0. 0. ] [ 0. 0. ...
[[259.73059667 164.33299148 164.32942256 0. 0. 0. ] [164.33299148 259.73167307 164.32961683 0. 0. 0. ] [164.32942256 164.32961683 259.72467583 0. 0. 0. ] [ 0. 0. 0. 71.57889159 0. 0. ] [ 0. 0. ...
[[259.73059667 164.33299148 164.32942256 0. 0. 0. ] [164.33299148 259.73167307 164.32961683 0. 0. 0. ] [164.32942256 164.32961683 259.72467583 0. 0. 0. ] [ 0. 0. 0. 71.57889159 0. 0. ] [ 0. 0. ...
mp-13363
SiPt3
16
12
243.783592
Full Formula (Si4 Pt12) Reduced Formula: SiPt3 abc : 7.765039 7.911807 5.441992 angles: 90.000000 133.183367 90.000000 Sites (16) # SP a b c --- ---- -------- -------- -------- 0 Si 0.285464 0 0.0741 1 Si 0.714536 0 0.9259 2 Si 0.785464 0.5...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Si4 Pt12 1.0 5.660961 0.000000 -5.315012 0.000000 7.911807 0.000000 0.001077 0.000000 5.441992 Si Pt 4 12 direct 0.285464 0.000000 0.074100 Si 0.714536 0.000000 0.925900 Si 0.785464 0.500000 0.074100 Si 0.214536 0.500000 0.925900 Si 0.000000 0.274071 0.500000 Pt 0.000000 0.725929 0.500000 Pt 0.000000 0.184352 0.000000 ...
0.393637
57.566968
59.747899
61.928831
203.58509
205.090151
206.595212
0.367231
[[ 5.50401356e-03 -2.68158088e-03 -1.17992440e-03 -2.75612788e-07 -1.19361231e-04 -1.26312546e-06] [-2.68158088e-03 6.34014502e-03 -1.75458188e-03 6.51639882e-07 9.38325400e-04 2.98644680e-06] [-1.17992440e-03 -1.75458188e-03 4.29996682e-03 -1.80335864e-07 2.79841647e-04 -8.26474067e-07] [-2.75612788e-07...
[[ 2.95133306e+02 1.67294344e+02 1.49705320e+02 0.00000000e+00 -7.00858011e+00 0.00000000e+00] [ 1.67294344e+02 2.74146761e+02 1.58555436e+02 -6.06896087e-06 -1.20622582e+01 -3.06571361e-02] [ 1.49705320e+02 1.58555436e+02 3.38966637e+02 0.00000000e+00 -9.66916138e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 2.95127752e+02 1.67289568e+02 1.49704272e+02 0.00000000e+00 -7.02018866e+00 0.00000000e+00] [ 1.67289568e+02 2.74146761e+02 1.58560212e+02 0.00000000e+00 -1.20639872e+01 -3.06571367e-02] [ 1.49704272e+02 1.58560212e+02 3.38974285e+02 0.00000000e+00 -9.64887417e+00 0.00000000e+00] [ 0.00000000e+00...
mp-13364
CaZn2
12
194
243.768136
Full Formula (Ca4 Zn8) Reduced Formula: CaZn2 abc : 5.615759 5.615758 8.925436 angles: 90.000000 90.000000 120.000009 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Ca 0.333333 0.666667 0.058371 1 Ca 0.666667 0.333333 0.558371 2 Ca 0.666667 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca4 Zn8 1.0 5.615759 0.000000 0.000000 -2.807880 4.863389 0.000000 0.000000 0.000000 8.925436 Ca Zn 4 8 direct 0.333333 0.666667 0.058371 Ca 0.666667 0.333333 0.558371 Ca 0.666667 0.333333 0.941629 Ca 0.333333 0.666667 0.441629 Ca 0.000000 0.000000 0.000000 Zn 0.000000 0.000000 0.500000 Zn 0.833417 0.666835 0.250000 Zn...
0.051688
28.063813
28.202843
28.341872
47.702439
47.753662
47.804885
0.253276
[[ 0.01432617 -0.00427894 -0.00268427 0. 0. 0. ] [-0.00427894 0.01437172 -0.00281382 0. 0. 0. ] [-0.00268427 -0.00281382 0.01181944 0. 0. 0. ] [ 0. 0. 0. 0.03846067 0. 0. ] [ 0. 0. ...
[[83.6724816 30.03236856 26.15226214 0. 0. 0. ] [30.03236856 83.76232836 26.76156528 0. 0. 0. ] [26.15226214 26.76156528 96.91676058 0. 0. 0. ] [ 0. 0. 0. 26.00058472 0. 0. ] [ 0. 0. ...
[[83.6724816 30.03236856 26.15226214 0. 0. 0. ] [30.03236856 83.76232836 26.76156528 0. 0. 0. ] [26.15226214 26.76156528 96.91676058 0. 0. 0. ] [ 0. 0. 0. 26.00058472 0. 0. ] [ 0. 0. ...
mp-1339
NbIr3
4
221
60.787408
Full Formula (Nb1 Ir3) Reduced Formula: NbIr3 abc : 3.931919 3.931919 3.931919 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Nb 0 0 0 1 Ir 0.5 0.5 0 2 Ir 0.5 0 0.5 3 Ir 0 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Nb1 Ir3 1.0 3.931919 0.000000 0.000000 0.000000 3.931919 0.000000 0.000000 0.000000 3.931919 Nb Ir 1 3 direct 0.000000 0.000000 0.000000 Nb 0.500000 0.500000 0.000000 Ir 0.500000 0.000000 0.500000 Ir 0.000000 0.500000 0.500000 Ir
0.240984
199.337693
204.14142
208.945147
313.42105
313.42105
313.42105
0.232427
[[ 0.00248552 -0.00071099 -0.000711 0. 0. 0. ] [-0.00071099 0.00248553 -0.00071099 0. 0. 0. ] [-0.000711 -0.00071099 0.00248551 0. 0. 0. ] [ 0. 0. 0. 0.00409901 0. 0. ] [ 0. 0. ...
[[521.98272162 209.13976086 209.14226153 0. 0. 0. ] [209.13976086 521.97895985 209.14001187 0. 0. 0. ] [209.14226153 209.14001187 521.98369569 0. 0. 0. ] [ 0. 0. 0. 243.96144127 0. 0. ] [ 0. 0. ...
[[521.98272162 209.13976086 209.14226153 0. 0. 0. ] [209.13976086 521.97895985 209.14001187 0. 0. 0. ] [209.14226153 209.14001187 521.98369569 0. 0. 0. ] [ 0. 0. 0. 243.96144127 0. 0. ] [ 0. 0. ...
mp-134
Al
4
225
65.858652
Full Formula (Al4) Reduced Formula: Al abc : 4.038353 4.038353 4.038353 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Al 0 0 0 1 Al 0 0.5 0.5 2 Al 0.5 0 0.5 3 Al 0.5 0.5 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Al4 1.0 4.038353 0.000000 0.000000 0.000000 4.038353 0.000000 0.000000 0.000000 4.038353 Al 4 direct 0.000000 0.000000 0.000000 Al 0.000000 0.500000 0.500000 Al 0.500000 0.000000 0.500000 Al 0.500000 0.500000 0.000000 Al
0.651582
22.391215
23.850187
25.309159
83.27702
83.27702
83.27702
0.369281
[[ 0.02285575 -0.00942652 -0.00942651 0. 0. 0. ] [-0.00942652 0.02285576 -0.00942654 0. 0. 0. ] [-0.00942651 -0.00942654 0.02285575 0. 0. 0. ] [ 0. 0. 0. 0.03139092 0. 0. ] [ 0. 0. ...
[[103.92815376 72.95142365 72.95141706 0. 0. 0. ] [ 72.95142365 103.92819531 72.9514713 0. 0. 0. ] [ 72.95141706 72.9514713 103.92821113 0. 0. 0. ] [ 0. 0. 0. 31.8563436 0. 0. ] [ 0. 0. ...
[[103.92815376 72.95142365 72.95141706 0. 0. 0. ] [ 72.95142365 103.92819531 72.9514713 0. 0. 0. ] [ 72.95141706 72.9514713 103.92821113 0. 0. 0. ] [ 0. 0. 0. 31.8563436 0. 0. ] [ 0. 0. ...
mp-1342
BaO
8
225
176.842166
Full Formula (Ba4 O4) Reduced Formula: BaO abc : 5.613003 5.613003 5.613003 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- --- --- --- 0 Ba 0 0 0 1 Ba 0 0.5 0.5 2 Ba 0.5 0 0.5 3 Ba 0.5 0.5 0 4 O 0 0 0.5 5 O 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ba4 O4 1.0 5.613003 0.000000 0.000000 0.000000 5.613003 0.000000 0.000000 0.000000 5.613003 Ba O 4 4 direct 0.000000 0.000000 0.000000 Ba 0.000000 0.500000 0.500000 Ba 0.500000 0.000000 0.500000 Ba 0.500000 0.500000 0.000000 Ba 0.000000 0.000000 0.500000 O 0.000000 0.500000 0.000000 O 0.500000 0.000000 0.000000 O 0.500...
0.007736
37.717053
37.746231
37.775409
68.356508
68.356508
68.356508
0.266822
[[ 0.01004118 -0.00258239 -0.00258238 0. 0. 0. ] [-0.00258239 0.01004114 -0.0025824 0. 0. 0. ] [-0.00258238 -0.0025824 0.0100412 0. 0. 0. ] [ 0. 0. 0. 0.02735726 0. 0. ] [ 0. 0. ...
[[121.16769048 41.95096937 41.95068263 0. 0. 0. ] [ 41.95096937 121.16825621 41.95095634 0. 0. 0. ] [ 41.95068263 41.95095634 121.16741281 0. 0. 0. ] [ 0. 0. 0. 36.55336434 0. 0. ] [ 0. 0. ...
[[121.16769048 41.95096937 41.95068263 0. 0. 0. ] [ 41.95096937 121.16825621 41.95095634 0. 0. 0. ] [ 41.95068263 41.95095634 121.16741281 0. 0. 0. ] [ 0. 0. 0. 36.55336434 0. 0. ] [ 0. 0. ...
mp-13444
LiSn
24
141
515.757325
Full Formula (Li12 Sn12) Reduced Formula: LiSn abc : 4.450783 4.450783 26.035902 angles: 90.000000 90.000000 90.000000 Sites (24) # SP a b c --- ---- --- ---- -------- 0 Li 0.5 0.75 0.538306 1 Li 0.5 0.25 0.788306 2 Li 0 0.75 0.961694 3 Li 0 0.25 0.7...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Li12 Sn12 1.0 4.450783 0.000000 0.000000 0.000000 4.450783 0.000000 0.000000 0.000000 26.035902 Li Sn 12 12 direct 0.500000 0.750000 0.538306 Li 0.500000 0.250000 0.788306 Li 0.000000 0.750000 0.961694 Li 0.000000 0.250000 0.711694 Li 0.500000 0.250000 0.625000 Li 0.000000 0.250000 0.875000 Li 0.000000 0.250000 0.03830...
0.741885
15.262217
16.364878
17.46754
36.015595
36.365064
36.714533
0.304342
[[ 0.02074894 -0.00464686 -0.00539378 0. 0. 0. ] [-0.00464686 0.02073237 -0.00537761 0. 0. 0. ] [-0.00539378 -0.00537761 0.01712096 0. 0. 0. ] [ 0. 0. 0. 0.05217024 0. 0. ] [ 0. 0. ...
[[59.03797398 19.65843727 24.77393034 0. 0. 0. ] [19.65843727 59.05781015 24.7429641 0. 0. 0. ] [24.77393034 24.7429641 73.98434593 0. 0. 0. ] [ 0. 0. 0. 19.16801771 0. 0. ] [ 0. 0. ...
[[59.03797398 19.65843727 24.77393034 0. 0. 0. ] [19.65843727 59.05781015 24.7429641 0. 0. 0. ] [24.77393034 24.7429641 73.98434593 0. 0. 0. ] [ 0. 0. 0. 19.16801771 0. 0. ] [ 0. 0. ...
mp-13447
Zn13Rh
28
12
420.836224
Full Formula (Zn26 Rh2) Reduced Formula: Zn13Rh abc : 10.946808 7.488164 5.240134 angles: 90.000000 78.445164 90.000000 Sites (28) # SP a b c --- ---- -------- -------- -------- 0 Zn 0 0 0 1 Zn 0.92031 0.69361 0.325913 2 Zn 0.07969 0.693...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Zn26 Rh2 1.0 10.717532 0.000000 2.228701 0.000000 7.488164 0.000000 -0.017592 0.000000 5.240104 Zn Rh 26 2 direct 0.000000 0.000000 0.000000 Zn 0.920310 0.693610 0.325913 Zn 0.079690 0.693610 0.674087 Zn 0.079690 0.306390 0.674087 Zn 0.920310 0.306390 0.325913 Zn 0.179803 0.182034 0.198654 Zn 0.820197 0.182034 0.801346...
0.400473
38.136306
39.626016
41.115726
87.636423
88.067842
88.499261
0.304367
[[ 9.82833886e-03 -3.30812882e-03 -3.34308868e-03 3.33114227e-08 -1.52978901e-03 -1.86423704e-06] [-3.30812882e-03 1.21209414e-02 -5.19844375e-03 5.18022046e-08 -2.42211477e-03 -2.89905326e-06] [-3.34308868e-03 -5.19844375e-03 1.31608229e-02 -1.31118159e-07 5.31172652e-03 7.33788319e-06] [ 3.33114227e-08...
[[ 1.46054296e+02 6.72109966e+01 6.28740985e+01 1.13429874e-09 1.91842986e+00 -3.37875188e-07] [ 6.72109966e+01 1.30298982e+02 6.76659654e+01 0.00000000e+00 2.16586132e+00 0.00000000e+00] [ 6.28740985e+01 6.76659654e+01 1.24637954e+02 1.00643365e-04 -1.47572389e+01 -2.99787832e-02] [ 1.13429874e-09...
[[ 1.46028461e+02 6.71964596e+01 6.29858955e+01 0.00000000e+00 1.92923161e+00 0.00000000e+00] [ 6.71964596e+01 1.30298982e+02 6.76805024e+01 0.00000000e+00 2.16428512e+00 0.00000000e+00] [ 6.29858955e+01 6.76805024e+01 1.24440196e+02 0.00000000e+00 -1.46958541e+01 -2.99792900e-02] [ 0.00000000e+00...
mp-13450
HfSb
24
63
555.45939
Full Formula (Hf12 Sb12) Reduced Formula: HfSb abc : 3.774429 10.464881 14.062635 angles: 90.000000 90.000000 90.000000 Sites (24) # SP a b c --- ---- --- -------- -------- 0 Hf 0.5 0.111866 0.25 1 Hf 0.5 0.888134 0.75 2 Hf 0 0.071569 0.608503 3 Hf 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf12 Sb12 1.0 3.774429 0.000000 0.000000 0.000000 10.464881 0.000000 0.000000 0.000000 14.062635 Hf Sb 12 12 direct 0.500000 0.111866 0.250000 Hf 0.500000 0.888134 0.750000 Hf 0.000000 0.071569 0.608503 Hf 0.000000 0.928431 0.391497 Hf 0.000000 0.928431 0.108503 Hf 0.000000 0.071569 0.891497 Hf 0.000000 0.611866 0.2500...
0.723424
56.788433
60.812571
64.836709
100.268971
101.011188
101.753405
0.249293
[[ 5.47250384e-03 -8.31894789e-05 -2.29246301e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.31894789e-05 6.28439472e-03 -3.69820052e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.29246301e-03 -3.69820052e-03 1.03639825e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[208.25385703 37.80268743 59.55395827 0. 0. 0. ] [ 37.80268743 208.28169275 82.68334366 0. 0. 0. ] [ 59.55395827 82.68334366 139.16511633 0. 0. 0. ] [ 0. 0. 0. 80.02990771 0. 0. ] [ 0. 0. ...
[[139.16511633 59.55395827 82.68334366 0. 0. 0. ] [ 59.55395827 208.25385703 37.80268743 0. 0. 0. ] [ 82.68334366 37.80268743 208.28169275 0. 0. 0. ] [ 0. 0. 0. 39.39228871 0. 0. ] [ 0. 0. ...
mp-13452
BePd2
6
139
76.435077
Full Formula (Be2 Pd4) Reduced Formula: BePd2 abc : 2.784433 2.784433 9.858687 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 Be 0 0 0 1 Be 0.5 0.5 0.5 2 Pd 0.5 0.5 0.856734 3 Pd 0.5 0.5 0.143266 4 Pd 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Be2 Pd4 1.0 2.784433 0.000000 0.000000 0.000000 2.784433 0.000000 0.000000 0.000000 9.858687 Be Pd 2 4 direct 0.000000 0.000000 0.000000 Be 0.500000 0.500000 0.500000 Be 0.500000 0.500000 0.856734 Pd 0.500000 0.500000 0.143266 Pd 0.000000 0.000000 0.356734 Pd 0.000000 0.000000 0.643266 Pd
0.599347
62.472779
66.212461
69.952143
166.293862
166.355185
166.416507
0.324301
[[ 3.98003232e-03 -5.83609658e-04 -1.46060959e-03 0.00000000e+00 -3.39963530e-06 0.00000000e+00] [-5.83609658e-04 3.97950321e-03 -1.46084237e-03 0.00000000e+00 4.98503488e-07 0.00000000e+00] [-1.46060959e-03 -1.46084237e-03 5.06403876e-03 0.00000000e+00 1.24761297e-06 0.00000000e+00] [ 0.00000000e+00...
[[3.05352064e+02 8.62445426e+01 1.12951302e+02 0.00000000e+00 5.28324067e-02 0.00000000e+00] [8.62445426e+01 3.05408951e+02 1.12977797e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.12951302e+02 1.12977797e+02 2.62640270e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.0...
[[3.05352064e+02 8.62445426e+01 1.12951302e+02 0.00000000e+00 5.28324067e-02 0.00000000e+00] [8.62445426e+01 3.05408951e+02 1.12977797e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.12951302e+02 1.12977797e+02 2.62640270e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.0...
mp-13453
BePd3
16
63
215.629531
Full Formula (Be4 Pd12) Reduced Formula: BePd3 abc : 2.900008 9.674665 7.685516 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- --- -------- -------- 0 Be 0.5 0.246044 0.75 1 Be 0.5 0.753956 0.25 2 Be 0 0.746044 0.75 3 Be 0 0...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Be4 Pd12 1.0 2.900008 0.000000 0.000000 0.000000 9.674665 0.000000 0.000000 0.000000 7.685516 Be Pd 4 12 direct 0.500000 0.246044 0.750000 Be 0.500000 0.753956 0.250000 Be 0.000000 0.746044 0.750000 Be 0.000000 0.253956 0.250000 Be 0.500000 0.931760 0.750000 Pd 0.500000 0.068240 0.250000 Pd 0.000000 0.136434 0.938569 P...
1.375665
32.762718
37.268048
41.773378
161.709118
161.751651
161.794183
0.393015
[[ 1.03677307e-02 -7.56103732e-03 -5.70216163e-04 0.00000000e+00 1.63758009e-05 -1.06712972e-05] [-7.56103732e-03 1.81102375e-02 -8.66001822e-03 0.00000000e+00 -2.61925225e-05 2.55599487e-05] [-5.70216163e-04 -8.66001822e-03 1.12885183e-02 0.00000000e+00 1.26798495e-05 -1.22223478e-05] [ 0.00000000e+00...
[[ 2.10099164e+02 1.46552680e+02 1.23041107e+02 0.00000000e+00 -7.64282967e-02 0.00000000e+00] [ 1.46552680e+02 1.89435810e+02 1.52728933e+02 0.00000000e+00 4.11245467e-02 -3.16102100e-02] [ 1.23041107e+02 1.52728933e+02 2.11967229e+02 0.00000000e+00 -4.61853517e-02 0.00000000e+00] [ 0.00000000e+00...
[[ 2.11967229e+02 1.52728933e+02 1.23041107e+02 0.00000000e+00 -4.61853517e-02 0.00000000e+00] [ 1.52728933e+02 1.89435810e+02 1.46552680e+02 -3.16102100e-02 4.11245467e-02 0.00000000e+00] [ 1.23041107e+02 1.46552680e+02 2.10099164e+02 0.00000000e+00 -7.64282967e-02 0.00000000e+00] [ 0.00000000e+00...
mp-1346
B6O
42
166
310.289645
Full Formula (B36 O6) Reduced Formula: B6O abc : 5.393465 5.393466 12.316883 angles: 90.000000 90.000000 119.999998 Sites (42) # SP a b c --- ---- -------- -------- -------- 0 B 0.158377 0.841623 0.640459 1 B 0.825044 0.174956 0.973792 2 B 0.491711 0.5...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
B36 O6 1.0 5.393465 0.000000 0.000000 -2.696733 4.670879 0.000000 0.000000 0.000000 12.316883 B O 36 6 direct 0.158377 0.841623 0.640459 B 0.825044 0.174956 0.973792 B 0.491711 0.508289 0.307125 B 0.158377 0.316756 0.640459 B 0.825044 0.650089 0.973792 B 0.491711 0.983423 0.307125 B 0.683244 0.841623 0.640459 B 0.34991...
0.196
204.202
207.607
211.012
223.679
226.906
230.134
0.149
[[ 1.81193901e-03 -3.80953419e-04 -1.53519398e-04 -2.76516208e-04 -9.34644574e-10 1.24804960e-09] [-3.80953419e-04 1.81282194e-03 -1.54236926e-04 2.77994850e-04 1.24909331e-09 -3.71287019e-09] [-1.53519398e-04 -1.54236926e-04 2.22334768e-03 -1.45313889e-07 5.70632621e-10 -4.53611069e-09] [-2.76516208e-04...
[[ 5.85489e+02 1.23772e+02 4.90150e+01 2.24010e+01 0.00000e+00 0.00000e+00] [ 1.23772e+02 5.85279e+02 4.91465e+01 -2.25725e+01 0.00000e+00 5.00000e-04] [ 4.90150e+01 4.91465e+01 4.56566e+02 -7.50000e-03 0.00000e+00 5.00000e-04] [ 2.24010e+01 -2.25725e+01 -7.50000e-03 1.77890e+02 -5.00000e-04 0...
[[ 5.85489e+02 1.23772e+02 4.90150e+01 2.24010e+01 0.00000e+00 0.00000e+00] [ 1.23772e+02 5.85279e+02 4.91465e+01 -2.25725e+01 0.00000e+00 5.00000e-04] [ 4.90150e+01 4.91465e+01 4.56566e+02 -7.50000e-03 0.00000e+00 5.00000e-04] [ 2.24010e+01 -2.25725e+01 -7.50000e-03 1.77890e+02 -5.00000e-04 0...
mp-13472
HfSiRh
12
62
191.003271
Full Formula (Hf4 Si4 Rh4) Reduced Formula: HfSiRh abc : 3.925016 6.521659 7.461760 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- -------- -------- 0 Hf 0.25 0.520396 0.815322 1 Hf 0.75 0.479604 0.184678 2 Hf 0.25 0.020396 0.684...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf4 Si4 Rh4 1.0 3.925016 0.000000 0.000000 0.000000 6.521659 0.000000 0.000000 0.000000 7.461760 Hf Si Rh 4 4 4 direct 0.250000 0.520396 0.815322 Hf 0.750000 0.479604 0.184678 Hf 0.250000 0.020396 0.684678 Hf 0.750000 0.979604 0.315322 Hf 0.250000 0.773147 0.117355 Si 0.750000 0.226853 0.882645 Si 0.250000 0.273147 0.3...
0.19654
94.997795
96.848891
98.699987
189.507185
189.66671
189.826235
0.281822
[[ 0.00448675 -0.00077685 -0.0017985 0. 0. 0. ] [-0.00077685 0.00439039 -0.00200625 0. 0. 0. ] [-0.0017985 -0.00200625 0.0055629 0. 0. 0. ] [ 0. 0. 0. 0.00930312 0. 0. ] [ 0. 0. ...
[[298.40614032 116.00468255 138.31209289 0. 0. 0. ] [116.00468255 317.81076887 152.12215908 0. 0. 0. ] [138.31209289 152.12215908 279.34133401 0. 0. 0. ] [ 0. 0. 0. 107.49078713 0. 0. ] [ 0. 0. ...
[[279.34133401 138.31209289 152.12215908 0. 0. 0. ] [138.31209289 298.40614032 116.00468255 0. 0. 0. ] [152.12215908 116.00468255 317.81076887 0. 0. 0. ] [ 0. 0. 0. 107.09805374 0. 0. ] [ 0. 0. ...
mp-135
Li
2
229
40.583431
Full Formula (Li2) Reduced Formula: Li abc : 3.436499 3.436499 3.436499 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Li 0 0 0 1 Li 0.5 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Li2 1.0 3.436499 0.000000 0.000000 0.000000 3.436499 0.000000 0.000000 0.000000 3.436499 Li 2 direct 0.000000 0.000000 0.000000 Li 0.500000 0.500000 0.500000 Li
12.177018
2.020181
4.480159
6.940137
14.012877
14.012877
14.012877
0.355537
[[ 0.3748076 -0.17550554 -0.17551528 0. 0. 0. ] [-0.17550554 0.37482109 -0.1755248 0. 0. 0. ] [-0.17551528 -0.1755248 0.37482549 0. 0. 0. ] [ 0. 0. 0. 0.09123093 0. 0. ] [ 0. 0. ...
[[15.2243409 13.40709707 13.40725911 0. 0. 0. ] [13.40709707 15.22410316 13.40719396 0. 0. 0. ] [13.40725911 13.40719396 15.22434843 0. 0. 0. ] [ 0. 0. 0. 10.961195 0. 0. ] [ 0. 0. ...
[[15.2243409 13.40709707 13.40725911 0. 0. 0. ] [13.40709707 15.22410316 13.40719396 0. 0. 0. ] [13.40725911 13.40719396 15.22434843 0. 0. 0. ] [ 0. 0. 0. 10.961195 0. 0. ] [ 0. 0. ...
mp-13503
ScZn2
12
194
205.203615
Full Formula (Sc4 Zn8) Reduced Formula: ScZn2 abc : 5.282610 5.282610 8.490970 angles: 90.000000 90.000000 120.000002 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Sc 0.333333 0.666667 0.561866 1 Sc 0.666667 0.333333 0.061866 2 Sc 0.666667 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc4 Zn8 1.0 5.282610 0.000000 0.000000 -2.641305 4.574874 0.000000 0.000000 0.000000 8.490970 Sc Zn 4 8 direct 0.333333 0.666667 0.561866 Sc 0.666667 0.333333 0.061866 Sc 0.666667 0.333333 0.438134 Sc 0.333333 0.666667 0.938134 Sc 0.000000 0.000000 0.000000 Zn 0.000000 0.000000 0.500000 Zn 0.171062 0.342122 0.250000 Zn...
0.006955
48.028576
48.059575
48.090573
81.385761
81.406129
81.426498
0.253353
[[ 0.00822831 -0.00235194 -0.00186388 0. 0. 0. ] [-0.00235194 0.00816928 -0.00183737 0. 0. 0. ] [-0.00186388 -0.00183737 0.00799596 0. 0. 0. ] [ 0. 0. 0. 0.02138164 0. 0. ] [ 0. 0. ...
[[147.14373548 52.80637376 46.43386974 0. 0. 0. ] [ 52.80637376 148.03192399 46.32516625 0. 0. 0. ] [ 46.43386974 46.32516625 146.53199993 0. 0. 0. ] [ 0. 0. 0. 46.76909766 0. 0. ] [ 0. 0. ...
[[147.14373548 52.80637376 46.43386974 0. 0. 0. ] [ 52.80637376 148.03192399 46.32516625 0. 0. 0. ] [ 46.43386974 46.32516625 146.53199993 0. 0. 0. ] [ 0. 0. 0. 46.76909766 0. 0. ] [ 0. 0. ...
mp-1356
Sb2Pd
12
205
282.991842
Full Formula (Sb8 Pd4) Reduced Formula: Sb2Pd abc : 6.565351 6.565351 6.565351 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Sb 0.373142 0.373142 0.373142 1 Sb 0.126858 0.626858 0.873142 2 Sb 0.873142 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sb8 Pd4 1.0 6.565351 0.000000 0.000000 0.000000 6.565351 0.000000 0.000000 0.000000 6.565351 Sb Pd 8 4 direct 0.373142 0.373142 0.373142 Sb 0.126858 0.626858 0.873142 Sb 0.873142 0.126858 0.626858 Sb 0.626858 0.873142 0.126858 Sb 0.626858 0.626858 0.626858 Sb 0.873142 0.373142 0.126858 Sb 0.126858 0.873142 0.373142 Sb ...
1.135071
25.299953
28.171677
31.043402
84.459624
84.459624
84.459624
0.349911
[[ 0.00813276 -0.00209306 -0.00209303 0. 0. 0. ] [-0.00209306 0.00813283 -0.00209306 0. 0. 0. ] [-0.00209303 -0.00209306 0.00813268 0. 0. 0. ] [ 0. 0. 0. 0.05223149 0. 0. ] [ 0. 0. ...
[[149.65399103 51.8621611 51.86240791 0. 0. 0. ] [ 51.8621611 149.65294721 51.86250966 0. 0. 0. ] [ 51.86240791 51.86250966 149.65552445 0. 0. 0. ] [ 0. 0. 0. 19.14553674 0. 0. ] [ 0. 0. ...
[[149.65399103 51.8621611 51.86240791 0. 0. 0. ] [ 51.8621611 149.65294721 51.86250966 0. 0. 0. ] [ 51.86240791 51.86250966 149.65552445 0. 0. 0. ] [ 0. 0. 0. 19.14553674 0. 0. ] [ 0. 0. ...
mp-13572
ScSiPt2
16
63
259.159013
Full Formula (Sc4 Si4 Pt8) Reduced Formula: ScSiPt2 abc : 3.719760 9.911556 7.029260 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- --- -------- -------- 0 Sc 0 0.950981 0.25 1 Sc 0 0.049019 0.75 2 Sc 0.5 0.450981 0.25 3 Sc 0...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc4 Si4 Pt8 1.0 3.719760 0.000000 0.000000 0.000000 9.911556 0.000000 0.000000 0.000000 7.029260 Sc Si Pt 4 4 8 direct 0.000000 0.950981 0.250000 Sc 0.000000 0.049019 0.750000 Sc 0.500000 0.450981 0.250000 Sc 0.500000 0.549019 0.750000 Sc 0.000000 0.232237 0.250000 Si 0.000000 0.767763 0.750000 Si 0.500000 0.732237 0.2...
0.821129
67.061048
72.447354
77.833661
171.803434
173.344081
174.884728
0.316583
[[ 3.37313768e-03 -2.34249447e-05 -1.95620868e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.34249447e-05 6.96896233e-03 -4.71414758e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.95620868e-03 -4.71414758e-03 8.86606783e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[372.01870936 88.66538475 129.22616418 0. 0. 0. ] [ 88.66538475 245.22586446 149.95135787 0. 0. 0. ] [129.22616418 149.95135787 221.03216579 0. 0. 0. ] [ 0. 0. 0. 88.46552403 0. 0. ] [ 0. 0. ...
[[221.03216579 149.95135787 129.22616418 0. 0. 0. ] [149.95135787 245.22586446 88.66538475 0. 0. 0. ] [129.22616418 88.66538475 372.01870936 0. 0. 0. ] [ 0. 0. 0. 59.06573902 0. 0. ] [ 0. 0. ...
mp-13583
Sc2Si2Ru
20
12
346.716585
Full Formula (Sc8 Si8 Ru4) Reduced Formula: Sc2Si2Ru abc : 16.838672 4.083980 10.107961 angles: 90.000000 150.079880 90.000000 Sites (20) # SP a b c --- ---- -------- --- -------- 0 Sc 0.074796 0 0.257411 1 Sc 0.671782 0 0.666386 2 Sc 0.925204 0 0.742589...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc8 Si8 Ru4 1.0 8.398958 0.000000 -14.594464 0.000000 4.083980 0.000000 0.000027 0.000000 10.107961 Sc Si Ru 8 8 4 direct 0.074796 0.000000 0.257411 Sc 0.671782 0.000000 0.666386 Sc 0.925204 0.000000 0.742589 Sc 0.328218 0.000000 0.333614 Sc 0.574796 0.500000 0.257411 Sc 0.171782 0.500000 0.666386 Sc 0.425204 0.500000 ...
0.183231
67.651333
68.854531
70.057729
121.842922
122.170543
122.498163
0.26277
[[ 0.0061686 -0.00211708 -0.0008856 0. -0.00073511 0. ] [-0.00211708 0.00643134 -0.00184214 0. -0.00058798 0. ] [-0.0008856 -0.00184214 0.005297 0. 0.00157985 0. ] [ 0. 0. 0. 0.01434964 0. -0.00146396] [-0.00073511 -0.000...
[[200.38697457 83.95936351 60.90970422 0. 6.0067836 0. ] [ 83.95936351 207.87119394 85.4557373 0. 2.92647731 0. ] [ 60.90970422 85.4557373 233.57568757 0. -16.38544376 0. ] [ 0. 0. 0. 70.52987607 0. 8.2505961...
[[200.38703842 83.95937906 60.90958521 0. 6.00674097 0. ] [ 83.95937906 207.87119394 85.45572175 0. 2.92648129 0. ] [ 60.90958521 85.45572175 233.57586173 0. -16.38531293 0. ] [ 0. 0. 0. 70.52983222 0. 8.250568...
mp-1359
NbIr
2
123
32.436924
Full Formula (Nb1 Ir1) Reduced Formula: NbIr abc : 2.884626 2.884626 3.898169 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Nb 0.5 0.5 0.5 1 Ir 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Nb1 Ir1 1.0 2.884626 0.000000 0.000000 0.000000 2.884626 0.000000 0.000000 0.000000 3.898169 Nb Ir 1 1 direct 0.500000 0.500000 0.500000 Nb 0.000000 0.000000 0.000000 Ir
0.822337
97.282096
105.231082
113.180069
258.027046
258.701876
259.376706
0.320901
[[ 0.00304625 -0.00052314 -0.00110836 0. 0. 0. ] [-0.00052314 0.00304625 -0.00110836 0. 0. 0. ] [-0.00110836 -0.00110836 0.00326276 0. 0. 0. ] [ 0. 0. 0. 0.0075666 0. 0. ] [ 0. 0. ...
[[422.55029041 142.39031274 191.90941595 0. 0. 0. ] [142.39031274 422.55021055 191.90955326 0. 0. 0. ] [191.90941595 191.90955326 436.8712842 0. 0. 0. ] [ 0. 0. 0. 132.15967168 0. 0. ] [ 0. 0. ...
[[422.55029041 142.39031274 191.90941595 0. 0. 0. ] [142.39031274 422.55021055 191.90955326 0. 0. 0. ] [191.90941595 191.90955326 436.8712842 0. 0. 0. ] [ 0. 0. 0. 132.15967168 0. 0. ] [ 0. 0. ...
mp-1367
Mg2Si
12
225
257.714107
Full Formula (Mg8 Si4) Reduced Formula: Mg2Si abc : 6.363744 6.363744 6.363744 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- ---- ---- 0 Mg 0.75 0.25 0.25 1 Mg 0.25 0.75 0.75 2 Mg 0.75 0.75 0.75 3 Mg 0.25 0.25 0.25 4 Mg 0....
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg8 Si4 1.0 6.363744 0.000000 0.000000 0.000000 6.363744 0.000000 0.000000 0.000000 6.363744 Mg Si 8 4 direct 0.750000 0.250000 0.250000 Mg 0.250000 0.750000 0.750000 Mg 0.750000 0.750000 0.750000 Mg 0.250000 0.250000 0.250000 Mg 0.250000 0.250000 0.750000 Mg 0.750000 0.750000 0.250000 Mg 0.250000 0.750000 0.250000 Mg ...
0.00059
44.56798
44.57055
44.57312
52.854859
52.855219
52.855579
0.170882
[[ 0.00946394 -0.00157414 -0.00159969 0. 0. 0. ] [-0.00157414 0.00945148 -0.0015976 0. 0. 0. ] [-0.00159969 -0.0015976 0.00954718 0. 0. 0. ] [ 0. 0. 0. 0.02262528 0. 0. ] [ 0. 0. ...
[[113.29472517 22.72066569 22.78526133 0. 0. 0. ] [ 22.72066569 113.43985653 22.78972792 0. 0. 0. ] [ 22.78526133 22.78972792 112.37432014 0. 0. 0. ] [ 0. 0. 0. 44.19834706 0. 0. ] [ 0. 0. ...
[[113.29472517 22.72066569 22.78526133 0. 0. 0. ] [ 22.72066569 113.43985653 22.78972792 0. 0. 0. ] [ 22.78526133 22.78972792 112.37432014 0. 0. 0. ] [ 0. 0. 0. 44.19834706 0. 0. ] [ 0. 0. ...
mp-137
Ge
12
96
258.293617
Full Formula (Ge12) Reduced Formula: Ge abc : 6.022734 6.022734 7.120758 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Ge 0.087343 0.087343 0 1 Ge 0.412657 0.587343 0.75 2 Ge 0.587343 0.412657 0.25 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ge12 1.0 6.022734 0.000000 0.000000 0.000000 6.022734 0.000000 0.000000 0.000000 7.120758 Ge 12 direct 0.087343 0.087343 0.000000 Ge 0.412657 0.587343 0.750000 Ge 0.587343 0.412657 0.250000 Ge 0.912657 0.912657 0.500000 Ge 0.170852 0.370328 0.252508 Ge 0.129672 0.670852 0.002508 Ge 0.870328 0.329148 0.502508 Ge 0.67085...
0.371793
41.102177
42.392274
43.682371
51.467358
52.957774
54.448191
0.184057
[[ 7.66405508e-03 -3.67014781e-04 -2.48283384e-03 0.00000000e+00 -1.51114900e-06 0.00000000e+00] [-3.67014781e-04 7.66405062e-03 -2.48273583e-03 0.00000000e+00 -1.51108935e-06 0.00000000e+00] [-2.48283384e-03 -2.48273583e-03 1.47668542e-02 0.00000000e+00 8.98768033e-06 0.00000000e+00] [ 0.00000000e+00...
[[ 1.39631941e+02 1.51152205e+01 2.60184061e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.51152205e+01 1.39631392e+02 2.60174873e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.60184061e+01 2.60174873e+01 7.64681599e+01 0.00000000e+00 -2.65072033e-02 0.00000000e+00] [ 0.00000000e+00...
[[ 1.39631941e+02 1.51152205e+01 2.60184061e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.51152205e+01 1.39631392e+02 2.60174873e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.60184061e+01 2.60174873e+01 7.64681599e+01 0.00000000e+00 -2.65072033e-02 0.00000000e+00] [ 0.00000000e+00...
mp-1371
Sn3Pd
32
64
758.449525
Full Formula (Sn24 Pd8) Reduced Formula: Sn3Pd abc : 6.562522 17.508932 6.600795 angles: 90.000000 90.000000 90.000000 Sites (32) # SP a b c --- ---- -------- -------- -------- 0 Sn 0.160231 0 0.661765 1 Sn 0.660231 0 0.838235 2 Sn 0.339769 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sn24 Pd8 1.0 6.562522 0.000000 0.000000 0.000000 17.508932 0.000000 0.000000 0.000000 6.600795 Sn Pd 24 8 direct 0.160231 0.000000 0.661765 Sn 0.660231 0.000000 0.838235 Sn 0.339769 0.000000 0.161765 Sn 0.839769 0.000000 0.338235 Sn 0.329435 0.167821 0.829559 Sn 0.829435 0.832179 0.670441 Sn 0.170565 0.832179 0.329559 ...
0.640893
23.893088
25.374172
26.855256
63.471008
64.137889
64.804771
0.325237
[[ 0.01114795 -0.00380666 -0.00336362 0. 0. 0. ] [-0.00380666 0.01377018 -0.00287663 0. 0. 0. ] [-0.00336362 -0.00287663 0.01093092 0. 0. 0. ] [ 0. 0. 0. 0.06664846 0. 0. ] [ 0. 0. ...
[[118.74678324 42.81374933 47.80735723 0. 0. 0. ] [ 42.81374933 92.28168739 37.4597286 0. 0. 0. ] [ 47.80735723 37.4597286 116.05279615 0. 0. 0. ] [ 0. 0. 0. 15.00409807 0. 0. ] [ 0. 0. ...
[[116.05279615 37.4597286 47.80735723 0. 0. 0. ] [ 37.4597286 92.28168739 42.81374933 0. 0. 0. ] [ 47.80735723 42.81374933 118.74678324 0. 0. 0. ] [ 0. 0. 0. 19.36628721 0. 0. ] [ 0. 0. ...
mp-1380
Zn3Ru
16
139
224.42216
Full Formula (Zn12 Ru4) Reduced Formula: Zn3Ru abc : 3.795763 3.795763 15.576414 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- --- --- -------- 0 Zn 0.5 0.5 0.129082 1 Zn 0.5 0.5 0.870918 2 Zn 0.5 0 0 3 Zn 0 0.5 0 4 Zn 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Zn12 Ru4 1.0 3.795763 0.000000 0.000000 0.000000 3.795763 0.000000 0.000000 0.000000 15.576414 Zn Ru 12 4 direct 0.500000 0.500000 0.129082 Zn 0.500000 0.500000 0.870918 Zn 0.500000 0.000000 0.000000 Zn 0.000000 0.500000 0.000000 Zn 0.000000 0.500000 0.750000 Zn 0.500000 0.000000 0.750000 Zn 0.000000 0.000000 0.629082 ...
1.51619
49.962619
57.537396
65.112172
137.962157
137.969164
137.976172
0.316933
[[ 0.01347051 -0.008445 -0.00264141 0. 0. 0. ] [-0.008445 0.01346541 -0.00264358 0. 0. 0. ] [-0.00264141 -0.00264358 0.00777244 0. 0. 0. ] [ 0. 0. 0. 0.01233671 0. 0. ] [ 0. 0. ...
[[177.75456759 132.16594006 105.36144167 0. 0. 0. ] [132.16594006 177.84752756 105.40577885 0. 0. 0. ] [105.36144167 105.40577885 200.31712984 0. 0. 0. ] [ 0. 0. 0. 81.05891729 0. 0. ] [ 0. 0. ...
[[177.75456759 132.16594006 105.36144167 0. 0. 0. ] [132.16594006 177.84752756 105.40577885 0. 0. 0. ] [105.36144167 105.40577885 200.31712984 0. 0. 0. ] [ 0. 0. 0. 81.05891729 0. 0. ] [ 0. 0. ...
mp-1387
AlV3
8
223
111.284273
Full Formula (Al2 V6) Reduced Formula: AlV3 abc : 4.809995 4.809995 4.809995 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- ---- ---- 0 Al 0 0 0 1 Al 0.5 0.5 0.5 2 V 0.25 0 0.5 3 V 0.75 0 0.5 4 V 0 0.5 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Al2 V6 1.0 4.809995 0.000000 0.000000 0.000000 4.809995 0.000000 0.000000 0.000000 4.809995 Al V 2 6 direct 0.000000 0.000000 0.000000 Al 0.500000 0.500000 0.500000 Al 0.250000 0.000000 0.500000 V 0.750000 0.000000 0.500000 V 0.000000 0.500000 0.250000 V 0.000000 0.500000 0.750000 V 0.500000 0.750000 0.000000 V 0.50000...
17.392709
3.861689
10.578211
17.294734
159.329995
159.329995
159.329995
0.467523
[[ 0.00911047 -0.00350929 -0.00350911 0. 0. 0. ] [-0.00350929 0.00911077 -0.00350929 0. 0. 0. ] [-0.00350911 -0.00350929 0.00911043 0. 0. 0. ] [ 0. 0. 0. 0.41458945 0. 0. ] [ 0. 0. ...
[[212.15823771 132.91610659 132.91668448 0. 0. 0. ] [132.91610659 212.153783 132.91655825 0. 0. 0. ] [132.91668448 132.91655825 212.15923485 0. 0. 0. ] [ 0. 0. 0. 2.41202472 0. 0. ] [ 0. 0. ...
[[212.15823771 132.91610659 132.91668448 0. 0. 0. ] [132.91610659 212.153783 132.91655825 0. 0. 0. ] [132.91668448 132.91655825 212.15923485 0. 0. 0. ] [ 0. 0. 0. 2.41202472 0. 0. ] [ 0. 0. ...
mp-139
Sr
2
194
110.652987
Full Formula (Sr2) Reduced Formula: Sr abc : 4.270368 4.270368 7.006513 angles: 90.000000 90.000000 120.000001 Sites (2) # SP a b c --- ---- -------- -------- ---- 0 Sr 0.666667 0.333333 0.75 1 Sr 0.333333 0.666667 0.25
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sr2 1.0 4.270368 0.000000 0.000000 -2.135184 3.698247 0.000000 0.000000 0.000000 7.006513 Sr 2 direct 0.666667 0.333333 0.750000 Sr 0.333333 0.666667 0.250000 Sr
0.355287
6.182615
6.401725
6.620836
11.467253
11.472351
11.477449
0.264751
[[ 0.05783497 -0.02337677 -0.00574932 0. 0. 0. ] [-0.02337677 0.06067191 -0.00656538 0. 0. 0. ] [-0.00574932 -0.00656538 0.0400809 0. 0. 0. ] [ 0. 0. 0. 0.18102308 0. 0. ] [ 0. 0. ...
[[21.23727282 8.66593353 4.46584586 0. 0. 0. ] [ 8.66593353 20.31567444 4.57084086 0. 0. 0. ] [ 4.46584586 4.57084086 26.33885209 0. 0. 0. ] [ 0. 0. 0. 5.52415734 0. 0. ] [ 0. 0. ...
[[21.23727282 8.66593353 4.46584586 0. 0. 0. ] [ 8.66593353 20.31567444 4.57084086 0. 0. 0. ] [ 4.46584586 4.57084086 26.33885209 0. 0. 0. ] [ 0. 0. 0. 5.52415734 0. 0. ] [ 0. 0. ...
mp-1393
Sn4Au
20
68
528.115229
Full Formula (Sn16 Au4) Reduced Formula: Sn4Au abc : 6.664825 11.928821 6.642666 angles: 90.000000 90.000000 90.000000 Sites (20) # SP a b c --- ---- -------- -------- -------- 0 Sn 0.662502 0.869975 0.167069 1 Sn 0.337498 0.130025 0.167069 2 Sn 0.162502 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sn16 Au4 1.0 6.664825 0.000000 0.000000 0.000000 11.928821 0.000000 0.000000 0.000000 6.642666 Sn Au 16 4 direct 0.662502 0.869975 0.167069 Sn 0.337498 0.130025 0.167069 Sn 0.162502 0.869975 0.332931 Sn 0.337498 0.869975 0.832931 Sn 0.162502 0.130025 0.667069 Sn 0.662502 0.130025 0.832931 Sn 0.837498 0.869975 0.667069 ...
3.357737
8.463265
11.303419
14.143573
51.158228
51.206208
51.254188
0.397193
[[ 2.48500554e-02 -1.65512108e-02 -2.70148303e-03 -9.10656881e-05 0.00000000e+00 0.00000000e+00] [-1.65512108e-02 3.43579148e-02 -1.04900045e-02 -3.20030242e-04 0.00000000e+00 0.00000000e+00] [-2.70148303e-03 -1.04900045e-02 1.98246243e-02 2.10393732e-04 0.00000000e+00 0.00000000e+00] [-9.10656881e-05...
[[7.54218145e+01 4.70765591e+01 3.51872323e+01 4.94689833e-02 0.00000000e+00 0.00000000e+00] [4.70765591e+01 6.40977872e+01 4.03312014e+01 5.55415650e-02 0.00000000e+00 0.00000000e+00] [3.51872323e+01 4.03312014e+01 7.65781067e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.94689833e-02 5.55415650e-02 0.0...
[[7.54218145e+01 4.70765591e+01 3.51872323e+01 4.94689833e-02 0.00000000e+00 0.00000000e+00] [4.70765591e+01 6.40977872e+01 4.03312014e+01 5.55415650e-02 0.00000000e+00 0.00000000e+00] [3.51872323e+01 4.03312014e+01 7.65781067e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.94689833e-02 5.55415650e-02 0.0...
mp-1395
VRu
2
221
27.311229
Full Formula (V1 Ru1) Reduced Formula: VRu abc : 3.010928 3.010928 3.012594 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 V 0.5 0.5 0.5 1 Ru 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
V1 Ru1 1.0 3.010928 0.000000 0.000000 0.000000 3.010928 0.000000 0.000000 0.000000 3.012594 V Ru 1 1 direct 0.500000 0.500000 0.500000 V 0.000000 0.000000 0.000000 Ru
0.435179
72.779465
75.944031
79.108596
252.370606
252.41643
252.462254
0.363278
[[ 0.0066592 -0.00273017 -0.00268634 0. 0. 0. ] [-0.00273017 0.00669649 -0.00265308 0. 0. 0. ] [-0.00268634 -0.00265308 0.00674591 0. 0. 0. ] [ 0. 0. 0. 0.01041316 0. 0. ] [ 0. 0. ...
[[327.54935209 219.40663749 216.72584513 0. 0. 0. ] [219.40663749 323.86292868 214.74272231 0. 0. 0. ] [216.72584513 214.74272231 318.99759863 0. 0. 0. ] [ 0. 0. 0. 96.03233976 0. 0. ] [ 0. 0. ...
[[327.54935209 219.40663749 216.72584513 0. 0. 0. ] [219.40663749 323.86292868 214.74272231 0. 0. 0. ] [216.72584513 214.74272231 318.99759863 0. 0. 0. ] [ 0. 0. 0. 96.03233976 0. 0. ] [ 0. 0. ...
mp-1399
AlAu
8
11
141.134824
Full Formula (Al4 Au4) Reduced Formula: AlAu abc : 6.442646 3.412789 6.424725 angles: 90.000000 92.440282 90.000000 Sites (8) # SP a b c --- ---- -------- ---- -------- 0 Al 0.820733 0.25 0.549585 1 Al 0.179267 0.75 0.450415 2 Al 0.319324 0.25 0.921905 3...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Al4 Au4 1.0 6.436654 0.000000 -0.277806 0.000000 3.412789 0.000000 0.003484 0.000000 6.424724 Al Au 4 4 direct 0.820733 0.250000 0.549585 Al 0.179267 0.750000 0.450415 Al 0.319324 0.250000 0.921905 Al 0.680676 0.750000 0.078095 Al 0.478098 0.250000 0.307694 Au 0.521902 0.750000 0.692306 Au 0.003404 0.250000 0.188451 Au...
3.562187
23.350426
31.380241
39.410057
98.024134
104.07012
110.116105
0.363005
[[ 0.01353825 -0.01436521 0.00143204 0. -0.00969609 0. ] [-0.01436521 0.03554132 -0.01212675 0. 0.01328138 0. ] [ 0.00143204 -0.01212675 0.01124184 -0. 0.00037096 -0. ] [ 0. 0. 0. 0.01393579 0. 0.00036697] [-0.00969609 0.013...
[[167.48505436 92.0634762 77.78355902 0. 5.80982513 0. ] [ 92.0634762 101.78553472 98.32536718 0. -7.73369349 0. ] [ 77.78355902 98.32536718 185.42954894 0. -9.68113241 0. ] [ 0. 0. 0. 71.78883242 0. -1.183554...
[[167.49762514 92.05509038 77.76679485 0. 5.78083868 0. ] [ 92.05509038 101.78553472 98.33375299 0. -7.73029325 0. ] [ 77.76679485 98.33375299 185.45050649 0. -9.64241274 0. ] [ 0. 0. 0. 71.79010817 0. -1.168997...
mp-140
Ga
2
139
37.905223
Full Formula (Ga2) Reduced Formula: Ga abc : 2.898758 2.898758 4.511024 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Ga 0 0 0 1 Ga 0.5 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ga2 1.0 2.898758 0.000000 0.000000 0.000000 2.898758 0.000000 0.000000 0.000000 4.511024 Ga 2 direct 0.000000 0.000000 0.000000 Ga 0.500000 0.500000 0.500000 Ga
2.167179
5.214681
6.344549
7.474418
49.354685
49.366337
49.377988
0.43838
[[ 0.03086068 -0.0017641 -0.02200304 0. 0. 0. ] [-0.0017641 0.03086075 -0.02200304 0. 0. 0. ] [-0.02200304 -0.02200304 0.05008044 0. 0. 0. ] [ 0. 0. 0. 0.31785639 0. 0. ] [ 0. 0. ...
[[66.54297097 35.89134303 45.00492093 0. 0. 0. ] [35.89134303 66.54274283 45.00482073 0. 0. 0. ] [45.00492093 45.00482073 59.5140116 0. 0. 0. ] [ 0. 0. 0. 3.14607489 0. 0. ] [ 0. 0. ...
[[66.54297097 35.89134303 45.00492093 0. 0. 0. ] [35.89134303 66.54274283 45.00482073 0. 0. 0. ] [45.00492093 45.00482073 59.5140116 0. 0. 0. ] [ 0. 0. 0. 3.14607489 0. 0. ] [ 0. 0. ...
mp-1400
HfW2
24
227
443.644888
Full Formula (Hf8 W16) Reduced Formula: HfW2 abc : 7.626849 7.626850 7.626849 angles: 89.998573 89.998543 89.998550 Sites (24) # SP a b c --- ---- -------- -------- -------- 0 Hf 0.125003 0.125003 0.125003 1 Hf 0.874997 0.374997 0.374997 2 Hf 0.125003 0...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf8 W16 1.0 7.626849 0.000096 0.000097 0.000097 7.626850 0.000095 0.000097 0.000095 7.626849 Hf W 8 16 direct 0.125003 0.125003 0.125003 Hf 0.874997 0.374997 0.374997 Hf 0.125003 0.625003 0.625003 Hf 0.874997 0.874997 0.874997 Hf 0.625003 0.125003 0.625003 Hf 0.374997 0.374997 0.874997 Hf 0.625003 0.625003 0.125003 Hf ...
0.075968
93.339412
94.048441
94.757471
222.881653
222.882219
222.882785
0.315034
[[ 4.61829416e-03 -1.56136309e-03 -1.56133002e-03 -2.16478843e-06 -4.29001139e-06 -4.32066482e-06] [-1.56136309e-03 4.61830582e-03 -1.56136132e-03 -4.34742004e-06 -2.22034432e-06 -2.24626537e-06] [-1.56133002e-03 -1.56136132e-03 4.61819622e-03 -2.34309291e-06 -2.37317388e-06 -2.30806715e-06] [-2.16478843e-06...
[[ 3.30761633e+02 1.68940812e+02 1.68941984e+02 1.91644929e-01 2.27948310e-01 2.28329057e-01] [ 1.68940812e+02 3.30762267e+02 1.68943279e+02 2.28427398e-01 1.93114904e-01 1.93418849e-01] [ 1.68941984e+02 1.68943279e+02 3.30769198e+02 1.94699147e-01 1.95715438e-01 1.94483964e-01] [ 1.91644929e-01...
[[ 3.30761611e+02 1.68940792e+02 1.68941964e+02 1.87417237e-01 2.18946534e-01 2.19373634e-01] [ 1.68940792e+02 3.30762247e+02 1.68943259e+02 2.19572899e-01 1.88817235e-01 1.84463301e-01] [ 1.68941964e+02 1.68943259e+02 3.30769180e+02 1.85845033e-01 1.86713954e-01 1.90208624e-01] [ 1.87417237e-01...
mp-1404
CdAu
4
51
78.325171
Full Formula (Cd2 Au2) Reduced Formula: CdAu abc : 3.234987 4.854120 4.987907 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- ---- -------- 0 Cd 0 0.75 0.701786 1 Cd 0 0.25 0.298214 2 Au 0.5 0.75 0.196098 3 Au 0.5 0.25 0.8039...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Cd2 Au2 1.0 3.234987 0.000000 0.000000 0.000000 4.854120 0.000000 0.000000 0.000000 4.987907 Cd Au 2 2 direct 0.000000 0.750000 0.701786 Cd 0.000000 0.250000 0.298214 Cd 0.500000 0.750000 0.196098 Au 0.500000 0.250000 0.803902 Au
3.478799
12.569858
16.908663
21.247467
88.585279
89.783201
90.981123
0.411398
[[ 0.01902376 0.00560396 -0.02294163 0. 0. 0. ] [ 0.00560396 0.02578746 -0.02956429 0. 0. 0. ] [-0.02294163 -0.02956429 0.06028126 0. 0. 0. ] [ 0. 0. 0. 0.0355874 0. 0. ] [ 0. 0. ...
[[133.91917609 67.00139053 83.82660701 0. 0. 0. ] [ 67.00139053 122.11145336 85.38740311 0. 0. 0. ] [ 83.82660701 85.38740311 90.36867597 0. 0. 0. ] [ 0. 0. 0. 28.09983522 0. 0. ] [ 0. 0. ...
[[ 90.36867597 83.82660701 85.38740311 0. 0. 0. ] [ 83.82660701 133.91917609 67.00139053 0. 0. 0. ] [ 85.38740311 67.00139053 122.11145336 0. 0. 0. ] [ 0. 0. 0. 7.70031334 0. 0. ] [ 0. 0. ...
mp-1412
Ti3Sb
8
223
142.190872
Full Formula (Ti6 Sb2) Reduced Formula: Ti3Sb abc : 5.219440 5.219440 5.219440 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- ---- ---- 0 Ti 0.5 0.25 0 1 Ti 0.5 0.75 0 2 Ti 0.25 0 0.5 3 Ti 0.75 0 0.5 4 Ti 0 0.5 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ti6 Sb2 1.0 5.219440 0.000000 0.000000 0.000000 5.219440 0.000000 0.000000 0.000000 5.219440 Ti Sb 6 2 direct 0.500000 0.250000 0.000000 Ti 0.500000 0.750000 0.000000 Ti 0.250000 0.000000 0.500000 Ti 0.750000 0.000000 0.500000 Ti 0.000000 0.500000 0.250000 Ti 0.000000 0.500000 0.750000 Ti 0.500000 0.500000 0.500000 Sb ...
3.777944
18.202046
25.078677
31.955308
119.822379
119.822379
119.822379
0.402175
[[ 0.00636512 -0.00179168 -0.00179161 0. 0. 0. ] [-0.00179168 0.00636524 -0.00179164 0. 0. 0. ] [-0.00179161 -0.00179164 0.00636518 0. 0. 0. ] [ 0. 0. 0. 0.08068919 0. 0. ] [ 0. 0. ...
[[201.55568099 78.95769096 78.95647261 0. 0. 0. ] [ 78.95769096 201.55219912 78.95620669 0. 0. 0. ] [ 78.95647261 78.95620669 201.55279164 0. 0. 0. ] [ 0. 0. 0. 12.39323316 0. 0. ] [ 0. 0. ...
[[201.55568099 78.95769096 78.95647261 0. 0. 0. ] [ 78.95769096 201.55219912 78.95620669 0. 0. 0. ] [ 78.95647261 78.95620669 201.55279164 0. 0. 0. ] [ 0. 0. 0. 12.39323316 0. 0. ] [ 0. 0. ...
mp-142
Ga
8
64
162.756829
Full Formula (Ga8) Reduced Formula: Ga abc : 7.751024 4.567583 4.597203 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- -------- --- -------- 0 Ga 0.156303 0 0.918108 1 Ga 0.343697 0 0.418108 2 Ga 0.843697 0 0.081892 3 Ga 0.6...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ga8 1.0 7.751024 0.000000 0.000000 0.000000 4.567583 0.000000 0.000000 0.000000 4.597203 Ga 8 direct 0.156303 0.000000 0.918108 Ga 0.343697 0.000000 0.418108 Ga 0.843697 0.000000 0.081892 Ga 0.656303 0.000000 0.581892 Ga 0.656303 0.500000 0.918108 Ga 0.843697 0.500000 0.418108 Ga 0.343697 0.500000 0.081892 Ga 0.156303 ...
0.149227
34.075644
34.555139
35.034633
49.455712
49.666213
49.876713
0.217616
[[ 1.26956438e-02 -1.44446329e-03 -4.16991013e-03 1.43643648e-05 0.00000000e+00 0.00000000e+00] [-1.44446329e-03 9.40216946e-03 -2.37086860e-03 1.17530507e-05 0.00000000e+00 0.00000000e+00] [-4.16991013e-03 -2.37086860e-03 1.40927819e-02 1.59080215e-05 0.00000000e+00 0.00000000e+00] [ 1.43643648e-05...
[[ 9.13217681e+01 2.17670427e+01 3.06831765e+01 -5.97494317e-02 0.00000000e+00 0.00000000e+00] [ 2.17670427e+01 1.16258611e+02 2.59992295e+01 -6.08231633e-02 0.00000000e+00 0.00000000e+00] [ 3.06831765e+01 2.59992295e+01 8.44111418e+01 -6.07205483e-02 0.00000000e+00 0.00000000e+00] [-5.97494317e-02...
[[ 1.16258611e+02 2.59992295e+01 2.17670427e+01 0.00000000e+00 0.00000000e+00 -6.08231633e-02] [ 2.59992295e+01 8.44111418e+01 3.06831765e+01 0.00000000e+00 0.00000000e+00 -6.07205483e-02] [ 2.17670427e+01 3.06831765e+01 9.13217681e+01 0.00000000e+00 0.00000000e+00 -5.97494317e-02] [ 0.00000000e+00...
mp-14208
LiYSi
9
189
181.034553
Full Formula (Li3 Y3 Si3) Reduced Formula: LiYSi abc : 7.033780 7.033780 4.225258 angles: 90.000000 90.000000 120.000001 Sites (9) # SP a b c --- ---- -------- -------- --- 0 Li 0.232378 0 0.5 1 Li 0.767622 0.767622 0.5 2 Li 0 0.232378 0.5 3 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Li3 Y3 Si3 1.0 7.033780 0.000000 0.000000 -3.516890 6.091432 0.000000 0.000000 0.000000 4.225258 Li Y Si 3 3 3 direct 0.232378 0.000000 0.500000 Li 0.767622 0.767622 0.500000 Li 0.000000 0.232378 0.500000 Li 0.000000 0.575192 0.000000 Y 0.575192 0.000000 0.000000 Y 0.424808 0.424808 0.000000 Y 0.333333 0.666667 0.50000...
0.345502
46.181695
47.657708
49.13372
61.295519
62.089063
62.882607
0.194404
[[ 0.01085589 -0.00156544 -0.00291594 0. 0. 0. ] [-0.00156544 0.01093719 -0.00295958 0. 0. 0. ] [-0.00291594 -0.00295958 0.00940325 0. 0. 0. ] [ 0. 0. 0. 0.01567152 0. 0. ] [ 0. 0. ...
[[107.11933899 26.58479803 41.58491101 0. 0. 0. ] [ 26.58479803 106.54096877 41.77665644 0. 0. 0. ] [ 41.58491101 41.77665644 132.39042007 0. 0. 0. ] [ 0. 0. 0. 63.81001854 0. 0. ] [ 0. 0. ...
[[107.11933899 26.58479803 41.58491101 0. 0. 0. ] [ 26.58479803 106.54096877 41.77665644 0. 0. 0. ] [ 41.58491101 41.77665644 132.39042007 0. 0. 0. ] [ 0. 0. 0. 63.81001854 0. 0. ] [ 0. 0. ...