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-7948 | ReSi | 8 | 198 | 111.014605 | Full Formula (Re4 Si4)
Reduced Formula: ReSi
abc : 4.806106 4.806106 4.806106
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Re 0.865972 0.634028 0.365972
1 Re 0.634028 0.365972 0.865972
2 Re 0.365972 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... | Re4 Si4
1.0
4.806106 0.000000 0.000000
0.000000 4.806106 0.000000
0.000000 0.000000 4.806106
Re Si
4 4
direct
0.865972 0.634028 0.365972 Re
0.634028 0.365972 0.865972 Re
0.365972 0.865972 0.634028 Re
0.134028 0.134028 0.134028 Re
0.155621 0.344379 0.655621 Si
0.344379 0.655621 0.155621 Si
0.655621 0.155621 0.344379 Si
... | 1.678003 | 79.834519 | 93.230095 | 106.625672 | 246.259287 | 246.269738 | 246.280189 | 0.331925 | [[ 0.00750176 -0.00309415 -0.00303436 0. 0. 0. ]
[-0.00309415 0.00743807 -0.0030392 0. 0. 0. ]
[-0.00303436 -0.0030392 0.00745632 0. 0. 0. ]
[ 0. 0. 0. 0.00683805 0. 0. ]
[ 0. 0. ... | [[308.5238684 215.54062425 213.40828242 0. 0.
0. ]
[215.54062425 311.88933735 214.84040415 0. 0.
0. ]
[213.40828242 214.84040415 308.52987557 0. 0.
0. ]
[ 0. 0. 0. 146.24047126 0.
0. ]
[ 0. 0. ... | [[308.5238684 215.54062425 213.40828242 0. 0.
0. ]
[215.54062425 311.88933735 214.84040415 0. 0.
0. ]
[213.40828242 214.84040415 308.52987557 0. 0.
0. ]
[ 0. 0. 0. 146.24047126 0.
0. ]
[ 0. 0. ... |
mp-795 | LiSi | 32 | 88 | 502.121531 | Full Formula (Li16 Si16)
Reduced Formula: LiSi
abc : 9.355301 9.355301 5.737112
angles: 90.000000 90.000000 90.000000
Sites (32)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.36451 0.830588 0.805115
1 Li 0.919412 0.61451 0.055115
2 Li 0.080588 ... | #\#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... | Li16 Si16
1.0
9.355301 -0.000001 0.000000
0.000001 9.355301 0.000000
0.000000 0.000000 5.737112
Li Si
16 16
direct
0.364510 0.830588 0.805115 Li
0.919412 0.614510 0.055115 Li
0.080588 0.885490 0.055115 Li
0.635490 0.669412 0.805115 Li
0.135490 0.669412 0.694885 Li
0.580588 0.885490 0.444885 Li
0.419412 0.614510 0.44488... | 0.450375 | 32.863659 | 34.336405 | 35.80915 | 51.985654 | 52.043811 | 52.101967 | 0.229589 | [[ 1.23313318e-02 -5.74313927e-05 -6.28733671e-03 -6.21091492e-09
-8.24899875e-06 -1.16490079e-04]
[-5.74313927e-05 1.23085928e-02 -6.27092049e-03 -1.03010150e-08
-1.36812468e-05 1.43482614e-04]
[-6.28733671e-03 -6.27092049e-03 1.98275286e-02 8.45427640e-09
1.12285092e-05 -1.37716221e-05]
[-6.21091492e-09... | [[ 1.00685722e+02 1.99464012e+01 3.82363129e+01 2.23617163e-09
2.82703500e-02 3.32133249e-01]
[ 1.99464012e+01 1.00807746e+02 3.82075314e+01 3.69743949e-09
4.67441350e-02 -4.10659765e-01]
[ 3.82363129e+01 3.82075314e+01 7.46437438e+01 0.00000000e+00
0.00000000e+00 2.27660698e-09]
[ 2.23617163e-09... | [[ 1.00685722e+02 1.99464011e+01 3.82363129e+01 0.00000000e+00
2.82703500e-02 3.32132456e-01]
[ 1.99464011e+01 1.00807746e+02 3.82075314e+01 0.00000000e+00
4.67441350e-02 -4.10658963e-01]
[ 3.82363129e+01 3.82075314e+01 7.46437438e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... |
mp-7955 | Li3Sb | 8 | 194 | 159.246086 | Full Formula (Li6 Sb2)
Reduced Formula: Li3Sb
abc : 4.692764 4.692764 8.349890
angles: 90.000000 90.000000 119.999988
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.333333 0.666667 0.087751
1 Li 0.666667 0.333333 0.587751
2 Li 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... | Li6 Sb2
1.0
4.692764 0.000000 0.000000
-2.346381 4.064053 0.000000
0.000000 0.000000 8.349890
Li Sb
6 2
direct
0.333333 0.666667 0.087751 Li
0.666667 0.333333 0.587751 Li
0.000000 0.000000 0.750000 Li
0.000000 0.000000 0.250000 Li
0.333333 0.666667 0.412249 Li
0.666667 0.333333 0.912249 Li
0.666667 0.333333 0.250000 Sb... | 0.672443 | 22.33015 | 23.813182 | 25.296215 | 27.64709 | 27.761879 | 27.876667 | 0.166478 | [[ 0.01435471 -0.00293295 -0.00020424 0. 0. 0. ]
[-0.00293295 0.01436363 -0.00016779 0. 0. 0. ]
[-0.00020424 -0.00016779 0.01406178 0. 0. 0. ]
[ 0. 0. 0. 0.06382222 0. 0. ]
[ 0. 0. ... | [[72.71788149 14.8628935 1.2335245 0. 0. 0. ]
[14.8628935 72.66782256 1.08294878 0. 0. 0. ]
[ 1.2335245 1.08294878 71.14556672 0. 0. 0. ]
[ 0. 0. 0. 15.66852488 0. 0. ]
[ 0. 0. ... | [[72.71788149 14.8628935 1.2335245 0. 0. 0. ]
[14.8628935 72.66782256 1.08294878 0. 0. 0. ]
[ 1.2335245 1.08294878 71.14556672 0. 0. 0. ]
[ 0. 0. 0. 15.66852488 0. 0. ]
[ 0. 0. ... |
mp-8 | Re | 2 | 194 | 30.166358 | Full Formula (Re2)
Reduced Formula: Re
abc : 2.783813 2.783813 4.494818
angles: 90.000000 90.000000 119.999989
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Re 0.333333 0.666667 0.25
1 Re 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... | Re2
1.0
2.783813 0.000000 0.000000
-1.391906 2.410853 0.000000
0.000000 0.000000 4.494818
Re
2
direct
0.333333 0.666667 0.250000 Re
0.666667 0.333333 0.750000 Re | 0.102637 | 171.337675 | 173.09614 | 174.854605 | 365.08485 | 365.085924 | 365.086997 | 0.29529 | [[ 2.16735621e-03 -8.26831071e-04 -4.29420781e-04 8.78163404e-07
0.00000000e+00 0.00000000e+00]
[-8.26831071e-04 2.17207931e-03 -4.27003770e-04 -1.58702294e-06
0.00000000e+00 0.00000000e+00]
[-4.29420781e-04 -4.27003770e-04 1.76616501e-03 -4.66771134e-07
0.00000000e+00 0.00000000e+00]
[ 8.78163404e-07... | [[6.08160740e+02 2.73575995e+02 2.14008793e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[2.73575995e+02 6.06427902e+02 2.13131997e+02 1.23687860e-01
0.00000000e+00 0.00000000e+00]
[2.14008793e+02 2.13131997e+02 6.69760762e+02 6.96880833e-02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 1.23687860e-01 6.9... | [[6.08160740e+02 2.73575995e+02 2.14008793e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[2.73575995e+02 6.06427902e+02 2.13131997e+02 1.23687860e-01
0.00000000e+00 0.00000000e+00]
[2.14008793e+02 2.13131997e+02 6.69760762e+02 6.96880833e-02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 1.23687860e-01 6.9... |
mp-801 | Mo3Os | 8 | 223 | 125.305936 | Full Formula (Mo6 Os2)
Reduced Formula: Mo3Os
abc : 5.004076 5.004076 5.004076
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Mo 0.25 0 0.5
1 Mo 0.75 0 0.5
2 Mo 0 0.5 0.25
3 Mo 0 0.5 0.75
4 Mo 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... | Mo6 Os2
1.0
5.004076 0.000000 0.000000
0.000000 5.004076 0.000000
0.000000 0.000000 5.004076
Mo Os
6 2
direct
0.250000 0.000000 0.500000 Mo
0.750000 0.000000 0.500000 Mo
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
0.000000 0.000000 0.000000 Os
... | 0.379791 | 115.724612 | 120.119733 | 124.514855 | 291.944531 | 291.944531 | 291.944531 | 0.319088 | [[ 0.00237313 -0.00061568 -0.00061568 0. 0. 0. ]
[-0.00061568 0.00237312 -0.00061568 0. 0. 0. ]
[-0.00061568 -0.00061568 0.00237314 0. 0. 0. ]
[ 0. 0. 0. 0.01041694 0. 0. ]
[ 0. 0. ... | [[514.99966459 180.41815133 180.41734624 0. 0.
0. ]
[180.41815133 515.00002812 180.41654544 0. 0.
0. ]
[180.41734624 180.41654544 514.99699569 0. 0.
0. ]
[ 0. 0. 0. 95.99752037 0.
0. ]
[ 0. 0. ... | [[514.99966459 180.41815133 180.41734624 0. 0.
0. ]
[180.41815133 515.00002812 180.41654544 0. 0.
0. ]
[180.41734624 180.41654544 514.99699569 0. 0.
0. ]
[ 0. 0. 0. 95.99752037 0.
0. ]
[ 0. 0. ... |
mp-804 | GaN | 4 | 186 | 46.88291 | Full Formula (Ga2 N2)
Reduced Formula: GaN
abc : 3.214901 3.214901 5.237799
angles: 90.000000 90.000000 119.999992
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.333333 0.666667 0.500876
1 Ga 0.666667 0.333333 0.000876
2 N 0.333333 0.66... | #\#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 N2
1.0
3.214901 0.000000 0.000000
-1.607450 2.784186 0.000000
0.000000 0.000000 5.237799
Ga N
2 2
direct
0.333333 0.666667 0.500876 Ga
0.666667 0.333333 0.000876 Ga
0.333333 0.666667 0.124124 N
0.666667 0.333333 0.624124 N | 0.130987 | 104.109427 | 105.473089 | 106.836751 | 171.712563 | 171.712878 | 171.713194 | 0.245075 | [[ 3.58076426e-03 -1.10042192e-03 -5.46716520e-04 0.00000000e+00
0.00000000e+00 -5.87010610e-07]
[-1.10042192e-03 3.58036792e-03 -5.35936147e-04 0.00000000e+00
0.00000000e+00 -8.48638668e-07]
[-5.46716520e-04 -5.35936147e-04 3.02870272e-03 0.00000000e+00
0.00000000e+00 3.13051659e-07]
[ 0.00000000e+00... | [[3.25638590e+02 1.11846044e+02 7.85730222e+01 0.00000000e+00
0.00000000e+00 2.78891350e-02]
[1.11846044e+02 3.25315597e+02 7.77548935e+01 0.00000000e+00
0.00000000e+00 3.38532467e-02]
[7.85730222e+01 7.77548935e+01 3.58116635e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... | [[3.25638590e+02 1.11846044e+02 7.85730222e+01 0.00000000e+00
0.00000000e+00 2.78891350e-02]
[1.11846044e+02 3.25315597e+02 7.77548935e+01 0.00000000e+00
0.00000000e+00 3.38532467e-02]
[7.85730222e+01 7.77548935e+01 3.58116635e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... |
mp-8062 | SiC | 8 | 216 | 83.944059 | Full Formula (Si4 C4)
Reduced Formula: SiC
abc : 4.378547 4.378547 4.378547
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Si 0.75 0.25 0.75
1 Si 0.75 0.75 0.25
2 Si 0.25 0.25 0.25
3 Si 0.25 0.75 0.75
4 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... | Si4 C4
1.0
4.378547 0.000000 0.000000
0.000000 4.378547 0.000000
0.000000 0.000000 4.378547
Si C
4 4
direct
0.750000 0.250000 0.750000 Si
0.750000 0.750000 0.250000 Si
0.250000 0.250000 0.250000 Si
0.250000 0.750000 0.750000 Si
0.000000 0.000000 0.000000 C
0.000000 0.500000 0.500000 C
0.500000 0.000000 0.500000 C
0.500... | 0.492006 | 178.164002 | 186.929787 | 195.695572 | 211.380017 | 211.380017 | 211.380017 | 0.158501 | [[ 0.0031256 -0.00077433 -0.00077433 0. 0. 0. ]
[-0.00077433 0.0031256 -0.00077433 0. 0. 0. ]
[-0.00077433 -0.00077433 0.00312561 0. 0. 0. ]
[ 0. 0. 0. 0.00415479 0. 0. ]
[ 0. 0. ... | [[382.32294467 125.90873346 125.90839091 0. 0.
0. ]
[125.90873346 382.32316074 125.90862295 0. 0.
0. ]
[125.90839091 125.90862295 382.32255344 0. 0.
0. ]
[ 0. 0. 0. 240.68584334 0.
0. ]
[ 0. 0. ... | [[382.32294467 125.90873346 125.90839091 0. 0.
0. ]
[125.90873346 382.32316074 125.90862295 0. 0.
0. ]
[125.90839091 125.90862295 382.32255344 0. 0.
0. ]
[ 0. 0. 0. 240.68584334 0.
0. ]
[ 0. 0. ... |
mp-8126 | YSiCu | 6 | 194 | 112.632998 | Full Formula (Y2 Cu2 Si2)
Reduced Formula: YCuSi
abc : 4.138418 4.138418 7.593924
angles: 90.000000 90.000000 120.000001
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Y 0 0 0.5
1 Y 0 0 0
2 Cu 0.333333 0.666667 0.25
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... | Y2 Si2 Cu2
1.0
4.138418 0.000000 0.000000
-2.069209 3.583975 0.000000
0.000000 0.000000 7.593924
Y Cu Si
2 2 2
direct
0.000000 0.000000 0.500000 Y
0.000000 0.000000 0.000000 Y
0.333333 0.666667 0.250000 Cu
0.666667 0.333333 0.750000 Cu
0.666667 0.333333 0.250000 Si
0.333333 0.666667 0.750000 Si | 0.700096 | 55.84899 | 59.113516 | 62.378043 | 85.530802 | 90.473152 | 95.415502 | 0.231735 | [[ 6.00238499e-03 -5.82095721e-04 -3.23353817e-03 0.00000000e+00
0.00000000e+00 1.95293283e-06]
[-5.82095721e-04 5.96475009e-03 -3.30913409e-03 0.00000000e+00
0.00000000e+00 2.55338934e-06]
[-3.23353817e-03 -3.30913409e-03 1.39740954e-02 0.00000000e+00
0.00000000e+00 -2.73381628e-06]
[ 0.00000000e+00... | [[ 2.03934258e+02 5.30512302e+01 5.97521874e+01 0.00000000e+00
0.00000000e+00 -2.79056000e-02]
[ 5.30512302e+01 2.06808751e+02 6.12491148e+01 0.00000000e+00
0.00000000e+00 -3.49762817e-02]
[ 5.97521874e+01 6.12491148e+01 9.98914403e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... | [[ 2.03934258e+02 5.30512302e+01 5.97521874e+01 0.00000000e+00
0.00000000e+00 -2.79056000e-02]
[ 5.30512302e+01 2.06808751e+02 6.12491148e+01 0.00000000e+00
0.00000000e+00 -3.49762817e-02]
[ 5.97521874e+01 6.12491148e+01 9.98914403e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... |
mp-813 | ScAl2 | 24 | 227 | 436.823253 | Full Formula (Sc8 Al16)
Reduced Formula: ScAl2
abc : 7.587556 7.587556 7.587556
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Sc 0.875 0.875 0.875
1 Sc 0.125 0.625 0.625
2 Sc 0.875 0.375 0.375
3 Sc 0.125 0.125 ... | #\#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 Al16
1.0
7.587556 0.000000 0.000000
0.000000 7.587556 0.000000
0.000000 0.000000 7.587556
Sc Al
8 16
direct
0.875000 0.875000 0.875000 Sc
0.125000 0.625000 0.625000 Sc
0.875000 0.375000 0.375000 Sc
0.125000 0.125000 0.125000 Sc
0.375000 0.875000 0.375000 Sc
0.625000 0.625000 0.125000 Sc
0.375000 0.375000 0.875000 S... | 0.013737 | 69.131456 | 69.22642 | 69.321384 | 87.805711 | 87.805711 | 87.805711 | 0.187835 | [[ 0.00578138 -0.00099255 -0.00099244 0. 0. 0. ]
[-0.00099255 0.00578121 -0.00099261 0. 0. 0. ]
[-0.00099244 -0.00099261 0.00578139 0. 0. 0. ]
[ 0. 0. 0. 0.01507669 0. 0. ]
[ 0. 0. ... | [[186.22061202 38.59772217 38.59384228 0. 0.
0. ]
[ 38.59772217 186.22803801 38.59934955 0. 0.
0. ]
[ 38.59384228 38.59934955 186.22091839 0. 0.
0. ]
[ 0. 0. 0. 66.32754826 0.
0. ]
[ 0. 0. ... | [[186.22061202 38.59772217 38.59384228 0. 0.
0. ]
[ 38.59772217 186.22803801 38.59934955 0. 0.
0. ]
[ 38.59384228 38.59934955 186.22091839 0. 0.
0. ]
[ 0. 0. 0. 66.32754826 0.
0. ]
[ 0. 0. ... |
mp-818 | SiRh | 8 | 62 | 112.017105 | Full Formula (Si4 Rh4)
Reduced Formula: SiRh
abc : 3.106202 5.595894 6.444439
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Si 0.25 0.684619 0.943955
1 Si 0.75 0.315381 0.056045
2 Si 0.25 0.184619 0.556045
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... | Si4 Rh4
1.0
3.106202 0.000000 0.000000
0.000000 5.595894 0.000000
0.000000 0.000000 6.444439
Si Rh
4 4
direct
0.250000 0.684619 0.943955 Si
0.750000 0.315381 0.056045 Si
0.250000 0.184619 0.556045 Si
0.750000 0.815381 0.443955 Si
0.250000 0.502514 0.297275 Rh
0.750000 0.497486 0.702725 Rh
0.250000 0.002514 0.202725 Rh
... | 0.420925 | 91.812246 | 95.1051 | 98.397953 | 189.195104 | 195.086041 | 200.976978 | 0.290321 | [[ 0.00305154 -0.0007639 -0.00104207 0. 0. 0. ]
[-0.0007639 0.00429527 -0.00251335 0. 0. 0. ]
[-0.00104207 -0.00251335 0.00657739 0. 0. 0. ]
[ 0. 0. 0. 0.00933799 0. 0. ]
[ 0. 0. ... | [[402.98459179 140.42752339 117.50603728 0. 0.
0. ]
[140.42752339 348.79656112 155.53032794 0. 0.
0. ]
[117.50603728 155.53032794 230.08387503 0. 0.
0. ]
[ 0. 0. 0. 107.08946805 0.
0. ]
[ 0. 0. ... | [[230.08387503 117.50603728 155.53032794 0. 0.
0. ]
[117.50603728 402.98459179 140.42752339 0. 0.
0. ]
[155.53032794 140.42752339 348.79656112 0. 0.
0. ]
[ 0. 0. 0. 110.00595962 0.
0. ]
[ 0. 0. ... |
mp-819 | HfCr2 | 24 | 227 | 357.022291 | Full Formula (Hf8 Cr16)
Reduced Formula: HfCr2
abc : 7.094119 7.094119 7.094119
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Hf 0.625 0.125 0.625
1 Hf 0.875 0.875 0.875
2 Hf 0.625 0.625 0.125
3 Hf 0.875 0.375 ... | #\#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 Cr16
1.0
7.094119 0.000000 0.000000
0.000000 7.094119 0.000000
0.000000 0.000000 7.094119
Hf Cr
8 16
direct
0.625000 0.125000 0.625000 Hf
0.875000 0.875000 0.875000 Hf
0.625000 0.625000 0.125000 Hf
0.875000 0.375000 0.375000 Hf
0.125000 0.125000 0.125000 Hf
0.375000 0.875000 0.375000 Hf
0.125000 0.625000 0.625000 H... | 0.023182 | 68.016029 | 68.173704 | 68.331379 | 190.516359 | 190.516359 | 190.51636 | 0.340149 | [[ 0.00589755 -0.00207394 -0.0020739 0. 0. 0. ]
[-0.00207394 0.00589752 -0.00207391 0. 0. 0. ]
[-0.0020739 -0.00207391 0.00589732 0. 0. 0. ]
[ 0. 0. 0. 0.01387545 0. 0. ]
[ 0. 0. ... | [[274.14431941 148.69815569 148.70058381 0. 0.
0. ]
[148.69815569 274.14652237 148.70155812 0. 0.
0. ]
[148.70058381 148.70155812 274.1557982 0. 0.
0. ]
[ 0. 0. 0. 72.06974323 0.
0. ]
[ 0. 0. ... | [[274.14431941 148.69815569 148.70058381 0. 0.
0. ]
[148.69815569 274.14652237 148.70155812 0. 0.
0. ]
[148.70058381 148.70155812 274.1557982 0. 0.
0. ]
[ 0. 0. 0. 72.06974323 0.
0. ]
[ 0. 0. ... |
mp-82 | Tl | 2 | 194 | 63.116264 | Full Formula (Tl2)
Reduced Formula: Tl
abc : 3.601943 3.601942 5.617422
angles: 90.000000 90.000000 120.000002
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Tl 0.333333 0.666667 0.25
1 Tl 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... | Tl2
1.0
3.601943 0.000000 0.000000
-1.800971 3.119373 0.000000
0.000000 0.000000 5.617422
Tl
2
direct
0.333333 0.666667 0.250000 Tl
0.666667 0.333333 0.750000 Tl | 0.540346 | 6.495535 | 6.823368 | 7.151201 | 25.915786 | 26.377619 | 26.839453 | 0.380927 | [[ 5.29397293e-02 -2.20523884e-02 -1.50040866e-02 0.00000000e+00
0.00000000e+00 -1.69099226e-03]
[-2.20523884e-02 5.07873521e-02 -1.22439679e-02 0.00000000e+00
0.00000000e+00 3.89440930e-03]
[-1.50040866e-02 -1.22439679e-02 3.34603251e-02 0.00000000e+00
0.00000000e+00 -9.38875985e-04]
[ 0.00000000e+00... | [[ 3.35237179e+01 1.99394493e+01 2.23288548e+01 0.00000000e+00
0.00000000e+00 -1.52499725e-08]
[ 1.99394493e+01 3.34785173e+01 2.11830534e+01 0.00000000e+00
0.00000000e+00 -3.10223833e-01]
[ 2.23288548e+01 2.11830534e+01 4.76501256e+01 0.00000000e+00
0.00000000e+00 -3.18106485e-09]
[ 0.00000000e+00... | [[33.52371793 19.9394493 22.32885482 0. 0. 0. ]
[19.9394493 33.4785173 21.18305335 0. 0. -0.31022385]
[22.32885482 21.18305335 47.65012559 0. 0. 0. ]
[ 0. 0. 0. 7.62519679 0. 0. ]
[ 0. 0. ... |
mp-823 | TiCo | 2 | 221 | 26.514513 | Full Formula (Ti1 Co1)
Reduced Formula: TiCo
abc : 2.981910 2.981910 2.981910
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ti 0 0 0
1 Co 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... | Ti1 Co1
1.0
2.981910 0.000000 0.000000
0.000000 2.981910 0.000000
0.000000 0.000000 2.981910
Ti Co
1 1
direct
0.000000 0.000000 0.000000 Ti
0.500000 0.500000 0.500000 Co | 0.000317 | 61.41402 | 61.415968 | 61.417916 | 163.172025 | 163.172026 | 163.172026 | 0.332785 | [[ 0.00616147 -0.0020595 -0.00205932 0. 0. 0. ]
[-0.0020595 0.00616154 -0.00205935 0. 0. 0. ]
[-0.00205932 -0.00205935 0.00616183 0. 0. 0. ]
[ 0. 0. 0. 0.01617687 0. 0. ]
[ 0. 0. ... | [[244.27285555 122.63211553 122.6223169 0. 0.
0. ]
[122.63211553 244.27045027 122.62202259 0. 0.
0. ]
[122.6223169 122.62202259 244.25201674 0. 0.
0. ]
[ 0. 0. 0. 61.81666435 0.
0. ]
[ 0. 0. ... | [[244.27285555 122.63211553 122.6223169 0. 0.
0. ]
[122.63211553 244.27045027 122.62202259 0. 0.
0. ]
[122.6223169 122.62202259 244.25201674 0. 0.
0. ]
[ 0. 0. 0. 61.81666435 0.
0. ]
[ 0. 0. ... |
mp-829 | AlPd | 2 | 221 | 29.192545 | Full Formula (Al1 Pd1)
Reduced Formula: AlPd
abc : 3.079101 3.079101 3.079101
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Al 0 0 0
1 Pd 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... | Al1 Pd1
1.0
3.079101 0.000000 0.000000
0.000000 3.079101 0.000000
0.000000 0.000000 3.079101
Al Pd
1 1
direct
0.000000 0.000000 0.000000 Al
0.500000 0.500000 0.500000 Pd | 1.420365 | 45.579573 | 52.053538 | 58.527503 | 156.423388 | 156.423388 | 156.423388 | 0.350227 | [[ 0.01266019 -0.00526462 -0.00526461 0. 0. 0. ]
[-0.00526462 0.01266023 -0.00526464 0. 0. 0. ]
[-0.00526461 -0.00526464 0.01266023 0. 0. 0. ]
[ 0. 0. 0. 0.0126663 0. 0. ]
[ 0. 0. ... | [[193.61593197 137.82723979 137.82720822 0. 0.
0. ]
[137.82723979 193.61563759 137.82722224 0. 0.
0. ]
[137.82720822 137.82722224 193.61558327 0. 0.
0. ]
[ 0. 0. 0. 78.94964963 0.
0. ]
[ 0. 0. ... | [[193.61593197 137.82723979 137.82720822 0. 0.
0. ]
[137.82723979 193.61563759 137.82722224 0. 0.
0. ]
[137.82720822 137.82722224 193.61558327 0. 0.
0. ]
[ 0. 0. 0. 78.94964963 0.
0. ]
[ 0. 0. ... |
mp-833 | CaPd2 | 24 | 227 | 466.597956 | Full Formula (Ca8 Pd16)
Reduced Formula: CaPd2
abc : 7.756175 7.756175 7.756175
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Ca 0.875 0.875 0.875
1 Ca 0.125 0.625 0.625
2 Ca 0.875 0.375 0.375
3 Ca 0.125 0.125 ... | #\#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 Pd16
1.0
7.756175 0.000000 0.000000
0.000000 7.756175 0.000000
0.000000 0.000000 7.756175
Ca Pd
8 16
direct
0.875000 0.875000 0.875000 Ca
0.125000 0.625000 0.625000 Ca
0.875000 0.375000 0.375000 Ca
0.125000 0.125000 0.125000 Ca
0.375000 0.875000 0.375000 Ca
0.625000 0.625000 0.125000 Ca
0.375000 0.375000 0.875000 C... | 0.333182 | 35.882794 | 37.078124 | 38.273455 | 94.25185 | 94.254724 | 94.257599 | 0.326111 | [[ 0.0135666 -0.00510114 -0.004894 0. 0. 0. ]
[-0.00510114 0.01357946 -0.00488862 0. 0. 0. ]
[-0.004894 -0.00488862 0.01323132 0. 0. 0. ]
[ 0. 0. 0. 0.02188687 0. 0. ]
[ 0. 0. ... | [[129.84416548 76.20139008 76.18105893 0. 0.
0. ]
[ 76.20139008 129.65851804 76.09065994 0. 0.
0. ]
[ 76.18105893 76.09065994 131.8694851 0. 0.
0. ]
[ 0. 0. 0. 45.68948648 0.
0. ]
[ 0. 0. ... | [[129.84416548 76.20139008 76.18105893 0. 0.
0. ]
[ 76.20139008 129.65851804 76.09065994 0. 0.
0. ]
[ 76.18105893 76.09065994 131.8694851 0. 0.
0. ]
[ 0. 0. 0. 45.68948648 0.
0. ]
[ 0. 0. ... |
mp-8372 | CaSi2 | 3 | 164 | 64.804844 | Full Formula (Ca1 Si2)
Reduced Formula: CaSi2
abc : 3.889687 3.889687 4.945924
angles: 90.000000 90.000000 119.999992
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0 0 0
1 Si 0.666667 0.333333 0.586748
2 Si 0.333333 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... | Ca1 Si2
1.0
3.889687 0.000000 0.000000
-1.944843 3.368568 0.000000
0.000000 0.000000 4.945924
Ca Si
1 2
direct
0.000000 0.000000 0.000000 Ca
0.666667 0.333333 0.586748 Si
0.333333 0.666667 0.413252 Si | 1.660884 | 30.061227 | 34.563441 | 39.065655 | 55.180267 | 59.683051 | 64.185835 | 0.257294 | [[ 1.15195707e-02 -5.43483459e-03 -2.71628733e-03 8.52879274e-03
-1.75656147e-05 -1.58705892e-05]
[-5.43483459e-03 1.15615618e-02 -2.77517351e-03 -8.59269276e-03
2.01969831e-05 1.32240873e-05]
[-2.71628733e-03 -2.77517351e-03 1.68938787e-02 8.47728552e-05
-1.26168684e-06 1.13951169e-06]
[ 8.52879274e-03... | [[ 1.35528507e+02 5.63259182e+01 3.11440233e+01 -1.99924699e+01
0.00000000e+00 2.68225067e-02]
[ 5.63259182e+01 1.35461583e+02 3.12075076e+01 2.01821072e+01
-2.55217350e-02 0.00000000e+00]
[ 3.11440233e+01 3.12075076e+01 6.93275227e+01 -9.90368517e-02
0.00000000e+00 0.00000000e+00]
[-1.99924699e+01... | [[ 1.35528507e+02 5.63259182e+01 3.11440233e+01 -1.99924699e+01
0.00000000e+00 2.68225067e-02]
[ 5.63259182e+01 1.35461583e+02 3.12075076e+01 2.01821072e+01
-2.55217350e-02 0.00000000e+00]
[ 3.11440233e+01 3.12075076e+01 6.93275227e+01 -9.90368517e-02
0.00000000e+00 0.00000000e+00]
[-1.99924699e+01... |
mp-839 | V3Au | 8 | 223 | 116.211783 | Full Formula (V6 Au2)
Reduced Formula: V3Au
abc : 4.879965 4.879965 4.879965
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 V 0.5 0.25 0
1 V 0.5 0.75 0
2 V 0.25 0 0.5
3 V 0.75 0 0.5
4 V 0 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... | V6 Au2
1.0
4.879965 0.000000 0.000000
0.000000 4.879965 0.000000
0.000000 0.000000 4.879965
V Au
6 2
direct
0.500000 0.250000 0.000000 V
0.500000 0.750000 0.000000 V
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 0.500000 0.500000 Au
0.000000... | 0.900869 | 66.731656 | 72.743303 | 78.754951 | 186.333587 | 186.333587 | 186.333587 | 0.32728 | [[ 0.00338411 -0.00079762 -0.0007976 0. 0. 0. ]
[-0.00079762 0.00338415 -0.0007976 0. 0. 0. ]
[-0.0007976 -0.0007976 0.00338409 0. 0. 0. ]
[ 0. 0. 0. 0.01939982 0. 0. ]
[ 0. 0. ... | [[345.75795558 106.62170806 106.62190911 0. 0.
0. ]
[106.62170806 345.75427311 106.62141548 0. 0.
0. ]
[106.62190911 106.62141548 345.75999238 0. 0.
0. ]
[ 0. 0. 0. 51.54686602 0.
0. ]
[ 0. 0. ... | [[345.75795558 106.62170806 106.62190911 0. 0.
0. ]
[106.62170806 345.75427311 106.62141548 0. 0.
0. ]
[106.62190911 106.62141548 345.75999238 0. 0.
0. ]
[ 0. 0. 0. 51.54686602 0.
0. ]
[ 0. 0. ... |
mp-841 | Li2O2 | 8 | 194 | 67.345858 | Full Formula (Li4 O4)
Reduced Formula: Li2O2
abc : 3.177556 3.177556 7.701831
angles: 90.000000 90.000000 120.000002
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0
1 Li 0 0 0.5
2 Li 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... | Li4 O4
1.0
3.177556 0.000000 0.000000
-1.588778 2.751844 0.000000
0.000000 0.000000 7.701831
Li O
4 4
direct
0.000000 0.000000 0.000000 Li
0.000000 0.000000 0.500000 Li
0.333333 0.666667 0.250000 Li
0.666667 0.333333 0.750000 Li
0.333333 0.666667 0.649356 O
0.666667 0.333333 0.149356 O
0.666667 0.333333 0.350644 O
0.33... | 0.547 | 47.268 | 49.817 | 52.367 | 72.477 | 72.768 | 73.059 | 0.221 | [[ 6.96840971e-03 -2.33707478e-03 -3.75018918e-04 -2.11893052e-08
0.00000000e+00 -2.38100146e-07]
[-2.33707478e-03 6.97624270e-03 -3.62611711e-04 -2.04882736e-08
0.00000000e+00 1.93338624e-08]
[-3.75018918e-04 -3.62611711e-04 6.00227229e-03 3.39140170e-07
0.00000000e+00 -6.44022834e-07]
[-2.11893052e-08... | [[ 1.62753e+02 5.52250e+01 1.35050e+01 0.00000e+00 0.00000e+00
2.50000e-03]
[ 5.52250e+01 1.62534e+02 1.32695e+01 0.00000e+00 0.00000e+00
1.00000e-03]
[ 1.35050e+01 1.32695e+01 1.68249e+02 -2.00000e-03 0.00000e+00
6.00000e-03]
[ 0.00000e+00 0.00000e+00 -2.00000e-03 3.53970e+01 0.00000e+00
0... | [[ 1.62753e+02 5.52250e+01 1.35050e+01 0.00000e+00 0.00000e+00
2.50000e-03]
[ 5.52250e+01 1.62534e+02 1.32695e+01 0.00000e+00 0.00000e+00
1.00000e-03]
[ 1.35050e+01 1.32695e+01 1.68249e+02 -2.00000e-03 0.00000e+00
6.00000e-03]
[ 0.00000e+00 0.00000e+00 -2.00000e-03 3.53970e+01 0.00000e+00
0... |
mp-842 | CaPt2 | 24 | 227 | 460.854934 | Full Formula (Ca8 Pt16)
Reduced Formula: CaPt2
abc : 7.724222 7.724222 7.724222
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Ca 0.625 0.625 0.125
1 Ca 0.875 0.875 0.875
2 Ca 0.625 0.125 0.625
3 Ca 0.875 0.375 ... | #\#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 Pt16
1.0
7.724222 0.000000 0.000000
0.000000 7.724222 0.000000
0.000000 0.000000 7.724222
Ca Pt
8 16
direct
0.625000 0.625000 0.125000 Ca
0.875000 0.875000 0.875000 Ca
0.625000 0.125000 0.625000 Ca
0.875000 0.375000 0.375000 Ca
0.125000 0.625000 0.625000 Ca
0.375000 0.875000 0.375000 Ca
0.125000 0.125000 0.125000 C... | 0.264303 | 57.545648 | 59.06659 | 60.587531 | 132.034556 | 132.03465 | 132.034745 | 0.305348 | [[ 0.00829224 -0.00288415 -0.00288778 0. 0. 0. ]
[-0.00288415 0.00829224 -0.0028882 0. 0. 0. ]
[-0.00288778 -0.0028882 0.00830954 0. 0. 0. ]
[ 0. 0. 0. 0.01404654 0. 0. ]
[ 0. 0. ... | [[191.76413201 102.29362346 102.197787 0. 0.
0. ]
[102.29362346 191.7718633 102.20497714 0. 0.
0. ]
[102.197787 102.20497714 191.38393053 0. 0.
0. ]
[ 0. 0. 0. 71.19191174 0.
0. ]
[ 0. 0. ... | [[191.76413201 102.29362346 102.197787 0. 0.
0. ]
[102.29362346 191.7718633 102.20497714 0. 0.
0. ]
[102.197787 102.20497714 191.38393053 0. 0.
0. ]
[ 0. 0. 0. 71.19191174 0.
0. ]
[ 0. 0. ... |
mp-846 | Hf2Al3 | 40 | 43 | 729.677275 | Full Formula (Hf16 Al24)
Reduced Formula: Hf2Al3
abc : 5.530838 13.819942 9.546269
angles: 90.000000 90.000000 90.000000
Sites (40)
# SP a b c
--- ---- -------- -------- --------
0 Hf 0.505696 0.197065 0.934706
1 Hf 0.505696 0.302935 0.565294
2 Hf 0.25569... | #\#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... | Hf16 Al24
1.0
5.530838 0.000000 0.000000
0.000000 13.819942 0.000000
0.000000 0.000000 9.546269
Hf Al
16 24
direct
0.505696 0.197065 0.934706 Hf
0.505696 0.302935 0.565294 Hf
0.255696 0.447065 0.815294 Hf
0.755696 0.052935 0.184706 Hf
0.505696 0.697065 0.434706 Hf
0.505696 0.802935 0.065294 Hf
0.255696 0.947065 0.31529... | 0.367035 | 64.590727 | 66.96123 | 69.331733 | 113.945531 | 113.947333 | 113.949134 | 0.254303 | [[ 4.67612606e-03 -8.40759507e-04 -9.38571895e-04 0.00000000e+00
0.00000000e+00 8.18489494e-06]
[-8.40759507e-04 5.60787622e-03 -1.81310241e-03 0.00000000e+00
0.00000000e+00 -8.09512464e-06]
[-9.38571895e-04 -1.81310241e-03 5.67698835e-03 0.00000000e+00
0.00000000e+00 7.62791178e-07]
[ 0.00000000e+00... | [[ 2.34615932e+02 5.32100342e+01 5.57829591e+01 0.00000000e+00
0.00000000e+00 -6.25842683e-02]
[ 5.32100342e+01 2.10922060e+02 7.61609279e+01 0.00000000e+00
0.00000000e+00 4.95827267e-02]
[ 5.57829591e+01 7.61609279e+01 2.09696375e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... | [[ 2.09696375e+02 7.61609279e+01 5.57829591e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 7.61609279e+01 2.10922060e+02 5.32100342e+01 4.95827267e-02
0.00000000e+00 0.00000000e+00]
[ 5.57829591e+01 5.32100342e+01 2.34615932e+02 -6.25842683e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... |
mp-8462 | Hf3Al2 | 20 | 136 | 396.008927 | Full Formula (Hf12 Al8)
Reduced Formula: Hf3Al2
abc : 7.574274 7.574274 6.902762
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Hf 0.34601 0.34601 0
1 Hf 0.15399 0.84601 0.5
2 Hf 0.84601 0.15399 ... | #\#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 Al8
1.0
7.574274 0.000000 0.000000
0.000000 7.574274 0.000000
0.000000 0.000000 6.902762
Hf Al
12 8
direct
0.346010 0.346010 0.000000 Hf
0.153990 0.846010 0.500000 Hf
0.846010 0.153990 0.500000 Hf
0.653990 0.653990 0.000000 Hf
0.203465 0.796535 0.000000 Hf
0.703465 0.703465 0.500000 Hf
0.296535 0.296535 0.500000 H... | 0.461005 | 60.985101 | 63.795199 | 66.605297 | 114.979006 | 114.991694 | 115.004383 | 0.265901 | [[ 7.22821013e-03 -8.44630482e-04 -3.54863380e-03 -1.15497910e-06
0.00000000e+00 0.00000000e+00]
[-8.44630482e-04 7.22767850e-03 -3.55179338e-03 -3.95883785e-06
0.00000000e+00 0.00000000e+00]
[-3.54863380e-03 -3.55179338e-03 1.01314666e-02 5.36784010e-06
0.00000000e+00 0.00000000e+00]
[-1.15497910e-06... | [[ 1.90256891e+02 6.64243264e+01 8.99255310e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 6.64243264e+01 1.90344229e+02 8.99947520e+01 2.84936967e-02
0.00000000e+00 0.00000000e+00]
[ 8.99255310e+01 8.99947520e+01 1.61749111e+02 -3.34937467e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... | [[ 1.90256891e+02 6.64243264e+01 8.99255310e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 6.64243264e+01 1.90344229e+02 8.99947520e+01 2.84936967e-02
0.00000000e+00 0.00000000e+00]
[ 8.99255310e+01 8.99947520e+01 1.61749111e+02 -3.34937467e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... |
mp-8484 | ZnO2 | 12 | 205 | 121.604328 | Full Formula (Zn4 O8)
Reduced Formula: ZnO2
abc : 4.954308 4.954308 4.954308
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0 0.5 0.5
1 Zn 0.5 0.5 0
2 Zn 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... | Zn4 O8
1.0
4.954308 0.000000 0.000000
0.000000 4.954308 0.000000
0.000000 0.000000 4.954308
Zn O
4 8
direct
0.000000 0.500000 0.500000 Zn
0.500000 0.500000 0.000000 Zn
0.500000 0.000000 0.500000 Zn
0.000000 0.000000 0.000000 Zn
0.412601 0.087399 0.912601 O
0.087399 0.912601 0.412601 O
0.912601 0.412601 0.087399 O
0.587... | 0.032 | 61.978 | 62.175 | 62.371 | 140.267 | 140.267 | 140.267 | 0.307 | [[ 6.70147996e-03 -2.16251001e-03 -2.16256078e-03 0.00000000e+00
-5.05032629e-08 -1.79092121e-08]
[-2.16251001e-03 6.70148186e-03 -2.16252055e-03 0.00000000e+00
1.62969691e-08 -1.79095296e-08]
[-2.16256078e-03 -2.16252055e-03 6.70145890e-03 0.00000000e+00
1.62973516e-08 -1.79089739e-08]
[ 0.00000000e+00... | [[2.154780e+02 1.026615e+02 1.026630e+02 0.000000e+00 5.000000e-04
5.000000e-04]
[1.026615e+02 2.154770e+02 1.026620e+02 0.000000e+00 0.000000e+00
5.000000e-04]
[1.026630e+02 1.026620e+02 2.154790e+02 0.000000e+00 0.000000e+00
5.000000e-04]
[0.000000e+00 0.000000e+00 0.000000e+00 6.634600e+01 0.000000e+00
0.... | [[2.154780e+02 1.026615e+02 1.026630e+02 0.000000e+00 5.000000e-04
5.000000e-04]
[1.026615e+02 2.154770e+02 1.026620e+02 0.000000e+00 0.000000e+00
5.000000e-04]
[1.026630e+02 1.026620e+02 2.154790e+02 0.000000e+00 0.000000e+00
5.000000e-04]
[0.000000e+00 0.000000e+00 0.000000e+00 6.634600e+01 0.000000e+00
0.... |
mp-8487 | CaSbPt | 12 | 62 | 273.766245 | Full Formula (Ca4 Sb4 Pt4)
Reduced Formula: CaSbPt
abc : 4.638178 7.406816 7.968946
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Ca 0.75 0.992065 0.302181
1 Ca 0.25 0.007935 0.697819
2 Ca 0.75 0.492065 0.197... | #\#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 Sb4 Pt4
1.0
4.638178 0.000000 0.000000
0.000000 7.406816 0.000000
0.000000 0.000000 7.968946
Ca Sb Pt
4 4 4
direct
0.750000 0.992065 0.302181 Ca
0.250000 0.007935 0.697819 Ca
0.750000 0.492065 0.197819 Ca
0.250000 0.507935 0.802181 Ca
0.750000 0.313727 0.590543 Sb
0.250000 0.186273 0.090543 Sb
0.250000 0.686273 0.4... | 0.28043 | 34.249706 | 35.018553 | 35.787399 | 79.865707 | 82.099839 | 84.333972 | 0.31328 | [[ 0.01153718 -0.00344077 -0.00154294 0. 0. 0. ]
[-0.00344077 0.01147996 -0.00540541 0. 0. 0. ]
[-0.00154294 -0.00540541 0.01028213 0. 0. 0. ]
[ 0. 0. 0. 0.02286641 0. 0. ]
[ 0. 0. ... | [[108.54486841 53.42762574 44.37570851 0. 0.
0. ]
[ 53.42762574 142.06163548 82.70048382 0. 0.
0. ]
[ 44.37570851 82.70048382 147.39160621 0. 0.
0. ]
[ 0. 0. 0. 43.73227758 0.
0. ]
[ 0. 0. ... | [[147.39160621 44.37570851 82.70048382 0. 0.
0. ]
[ 44.37570851 108.54486841 53.42762574 0. 0.
0. ]
[ 82.70048382 53.42762574 142.06163548 0. 0.
0. ]
[ 0. 0. 0. 35.39874363 0.
0. ]
[ 0. 0. ... |
mp-85 | In | 2 | 225 | 55.183517 | Full Formula (In2)
Reduced Formula: In
abc : 3.336931 3.336931 4.955813
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 In 0 0 0
1 In 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... | In2
1.0
3.336931 0.000000 0.000000
0.000000 3.336931 0.000000
0.000000 0.000000 4.955813
In
2
direct
0.000000 0.000000 0.000000 In
0.500000 0.500000 0.500000 In | 1.044699 | 4.456719 | 4.904836 | 5.352952 | 32.517186 | 33.154748 | 33.792311 | 0.429507 | [[ 0.05889678 0.00405455 -0.04736798 0. 0. 0. ]
[ 0.00405455 0.05889511 -0.04736621 0. 0. 0. ]
[-0.04736798 -0.04736621 0.09432037 0. 0. 0. ]
[ 0. 0. 0. 0.17562307 0. 0. ]
[ 0. 0. ... | [[41.63637038 23.40190563 32.66198492 0. 0. 0. ]
[23.40190563 41.63624278 32.66157756 0. 0. 0. ]
[32.66198492 32.66157756 43.40724633 0. 0. 0. ]
[ 0. 0. 0. 5.69401259 0. 0. ]
[ 0. 0. ... | [[41.63637038 23.40190563 32.66198492 0. 0. 0. ]
[23.40190563 41.63624278 32.66157756 0. 0. 0. ]
[32.66198492 32.66157756 43.40724633 0. 0. 0. ]
[ 0. 0. 0. 5.69401259 0. 0. ]
[ 0. 0. ... |
mp-8566 | Ag | 4 | 194 | 72.227209 | Full Formula (Ag4)
Reduced Formula: Ag
abc : 2.942674 2.942674 9.631322
angles: 90.000000 90.000000 119.999995
Sites (4)
# SP a b c
--- ---- -------- -------- ----
0 Ag 0 0 0
1 Ag 0 0 0.5
2 Ag 0.333333 0.666667 0.25
3 Ag 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... | Ag4
1.0
2.942674 0.000000 0.000000
-1.471337 2.548431 0.000000
0.000000 0.000000 9.631322
Ag
4
direct
0.000000 0.000000 0.000000 Ag
0.000000 0.000000 0.500000 Ag
0.333333 0.666667 0.250000 Ag
0.666667 0.333333 0.750000 Ag | 0.299563 | 25.05298 | 25.80314 | 26.553299 | 86.30955 | 86.315318 | 86.321086 | 0.364074 | [[ 1.31670164e-02 -6.53511354e-03 -2.84907572e-03 0.00000000e+00
0.00000000e+00 -2.89990367e-05]
[-6.53511354e-03 1.31976909e-02 -2.83242024e-03 0.00000000e+00
0.00000000e+00 1.43929340e-05]
[-2.84907572e-03 -2.83242024e-03 9.65471510e-03 0.00000000e+00
0.00000000e+00 6.27480433e-06]
[ 0.00000000e+00... | [[1.26056600e+02 7.51334850e+01 5.92409036e+01 0.00000000e+00
0.00000000e+00 5.65623650e-02]
[7.51334850e+01 1.25643898e+02 5.90320171e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[5.92409036e+01 5.90320171e+01 1.38376460e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... | [[1.26056600e+02 7.51334850e+01 5.92409036e+01 0.00000000e+00
0.00000000e+00 5.65623650e-02]
[7.51334850e+01 1.25643898e+02 5.90320171e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[5.92409036e+01 5.90320171e+01 1.38376460e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... |
mp-8601 | Te4Mo3 | 14 | 148 | 370.112526 | Full Formula (Te8 Mo6)
Reduced Formula: Te4Mo3
abc : 7.184656 7.184656 7.184656
angles: 92.083988 92.083995 92.083981
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 Te 0.285053 0.285053 0.285053
1 Te 0.714947 0.714947 0.714947
2 Te 0.618084 ... | #\#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... | Te8 Mo6
1.0
5.171866 -2.985977 3.994374
-0.000000 5.971956 3.994374
-5.171866 -2.985978 3.994374
Te Mo
8 6
direct
0.285053 0.285053 0.285053 Te
0.714947 0.714947 0.714947 Te
0.618084 0.241264 0.881925 Te
0.881925 0.618084 0.241264 Te
0.241264 0.881925 0.618084 Te
0.381916 0.758736 0.118075 Te
0.118075 0.381916 0.758736... | 12.784314 | 5.928094 | 13.504105 | 21.080115 | 32.263611 | 32.335765 | 32.407919 | 0.316705 | [[ 7.12998278e-02 -5.20180280e-02 -1.04710824e-02 -8.42005684e-02
3.30782240e-02 1.02898645e-02]
[-5.20180280e-02 7.33201970e-02 -1.13347029e-02 8.51976416e-02
-3.44398466e-02 -9.31282083e-03]
[-1.04710824e-02 -1.13347029e-02 3.40222732e-02 -7.25953135e-04
2.67080412e-06 3.18385891e-04]
[-8.42005684e-02... | [[ 5.69503117e+01 1.87176676e+01 2.41570775e+01 1.82614063e+01
-8.85310756e+00 -3.37676555e-01]
[ 1.87176676e+01 5.60447868e+01 2.40434231e+01 -1.81808910e+01
9.11027556e+00 3.30801583e-02]
[ 2.41570775e+01 2.40434231e+01 4.48398368e+01 7.04152297e-02
1.39278103e-01 -8.36213473e-02]
[ 1.82614063e+01... | [[ 5.69503118e+01 1.87176645e+01 2.41570806e+01 -1.82614038e+01
8.85311165e+00 -3.37675905e-01]
[ 1.87176645e+01 5.60447928e+01 2.40434201e+01 1.81808909e+01
-9.11027964e+00 3.30780478e-02]
[ 2.41570806e+01 2.40434201e+01 4.48398369e+01 -7.04181100e-02
-1.39278077e-01 -8.36198433e-02]
[-1.82614038e+01... |
mp-862 | CaSi2 | 12 | 141 | 248.699625 | Full Formula (Ca4 Si8)
Reduced Formula: CaSi2
abc : 4.287436 4.287436 13.529443
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- --- ---- --------
0 Ca 0 0.75 0.625
1 Ca 0.5 0.75 0.875
2 Ca 0.5 0.25 0.125
3 Ca 0 0.25 0.375
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... | Ca4 Si8
1.0
4.287436 0.000000 0.000000
0.000000 4.287436 0.000000
0.000000 0.000000 13.529443
Ca Si
4 8
direct
0.000000 0.750000 0.625000 Ca
0.500000 0.750000 0.875000 Ca
0.500000 0.250000 0.125000 Ca
0.000000 0.250000 0.375000 Ca
0.500000 0.250000 0.710199 Si
0.000000 0.250000 0.960199 Si
0.500000 0.250000 0.539801 Si... | 0.387085 | 36.764951 | 37.874785 | 38.984619 | 57.602585 | 60.056818 | 62.51105 | 0.239448 | [[ 0.01334608 -0.00408496 -0.0019566 0. 0. 0. ]
[-0.00408496 0.013346 -0.00195657 0. 0. 0. ]
[-0.0019566 -0.00195657 0.00666451 0. 0. 0. ]
[ 0. 0. 0. 0.02473023 0. 0. ]
[ 0. 0. ... | [[ 90.31953429 32.95073276 36.19012993 0. 0.
0. ]
[ 32.95073276 90.31998246 36.19001554 0. 0.
0. ]
[ 36.19012993 36.19001554 171.2981802 0. 0.
0. ]
[ 0. 0. 0. 40.43633549 0.
0. ]
[ 0. 0. ... | [[ 90.31953429 32.95073276 36.19012993 0. 0.
0. ]
[ 32.95073276 90.31998246 36.19001554 0. 0.
0. ]
[ 36.19012993 36.19001554 171.2981802 0. 0.
0. ]
[ 0. 0. 0. 40.43633549 0.
0. ]
[ 0. 0. ... |
mp-8648 | TiFeSi | 36 | 46 | 467.079749 | Full Formula (Ti12 Fe12 Si12)
Reduced Formula: TiFeSi
abc : 6.262076 6.936344 10.753307
angles: 90.000000 90.000000 90.000000
Sites (36)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0.915722 0.25 0.99673
1 Ti 0.265644 0.75 0.225838
2 Ti 0.2... | #\#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... | Ti12 Fe12 Si12
1.0
6.262076 0.000000 0.000000
0.000000 6.936344 0.000000
0.000000 0.000000 10.753307
Ti Fe Si
12 12 12
direct
0.915722 0.250000 0.996730 Ti
0.265644 0.750000 0.225838 Ti
0.265644 0.250000 0.774162 Ti
0.299291 0.250000 0.195852 Ti
0.915722 0.750000 0.003270 Ti
0.299291 0.750000 0.804148 Ti
0.415722 0.750... | 0.397582 | 104.613993 | 108.763196 | 112.912399 | 183.2242 | 183.312296 | 183.400391 | 0.252323 | [[ 5.78495138e-03 -1.63349687e-03 -2.19240106e-03 -4.70567664e-07
0.00000000e+00 1.20920490e-06]
[-1.63349687e-03 3.79472980e-03 -4.60138208e-04 -3.88646631e-07
0.00000000e+00 1.03103364e-06]
[-2.19240106e-03 -4.60138208e-04 4.45018542e-03 -4.30801149e-07
0.00000000e+00 1.27664514e-06]
[-4.70567664e-07... | [[ 2.64451607e+02 1.31280807e+02 1.43857247e+02 2.67926200e-02
0.00000000e+00 -8.88458900e-02]
[ 1.31280807e+02 3.32040596e+02 9.90082044e+01 2.63455150e-02
0.00000000e+00 -8.72746400e-02]
[ 1.43857247e+02 9.90082044e+01 3.05818801e+02 2.68470967e-02
0.00000000e+00 -9.26943883e-02]
[ 2.67926200e-02... | [[ 3.05818801e+02 1.43857247e+02 9.90082044e+01 -9.26943883e-02
2.68470967e-02 0.00000000e+00]
[ 1.43857247e+02 2.64451607e+02 1.31280807e+02 -8.88458900e-02
2.67926200e-02 0.00000000e+00]
[ 9.90082044e+01 1.31280807e+02 3.32040596e+02 -8.72746400e-02
2.63455150e-02 0.00000000e+00]
[-9.26943883e-02... |
mp-869 | TaAl3 | 8 | 139 | 127.648168 | Full Formula (Ta2 Al6)
Reduced Formula: TaAl3
abc : 3.859201 3.859201 8.570769
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ----
0 Ta 0 0 0
1 Ta 0.5 0.5 0.5
2 Al 0.5 0.5 0
3 Al 0.5 0 0.75
4 Al 0 0.5 0.75
5 Al... | #\#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... | Ta2 Al6
1.0
3.859201 0.000000 0.000000
0.000000 3.859201 0.000000
0.000000 0.000000 8.570769
Ta Al
2 6
direct
0.000000 0.000000 0.000000 Ta
0.500000 0.500000 0.500000 Ta
0.500000 0.500000 0.000000 Al
0.500000 0.000000 0.750000 Al
0.000000 0.500000 0.750000 Al
0.000000 0.000000 0.500000 Al
0.000000 0.500000 0.250000 Al
... | 0.177489 | 101.730426 | 103.53178 | 105.333134 | 132.763751 | 132.791498 | 132.819246 | 0.190584 | [[ 0.00487683 -0.0017928 -0.00062147 0. 0. 0. ]
[-0.0017928 0.00487682 -0.00062147 0. 0. 0. ]
[-0.00062147 -0.00062147 0.00385 0. 0. 0. ]
[ 0. 0. 0. 0.00971564 0. 0. ]
[ 0. 0. ... | [[248.37350499 98.44027455 55.98286257 0. 0.
0. ]
[ 98.44027455 248.37379038 55.98280768 0. 0.
0. ]
[ 55.98286257 55.98280768 277.81402941 0. 0.
0. ]
[ 0. 0. 0. 102.92685258 0.
0. ]
[ 0. 0. ... | [[248.37350499 98.44027455 55.98286257 0. 0.
0. ]
[ 98.44027455 248.37379038 55.98280768 0. 0.
0. ]
[ 55.98286257 55.98280768 277.81402941 0. 0.
0. ]
[ 0. 0. 0. 102.92685258 0.
0. ]
[ 0. 0. ... |
mp-87 | Be | 2 | 194 | 15.850527 | Full Formula (Be2)
Reduced Formula: Be
abc : 2.263288 2.263287 3.573005
angles: 90.000000 90.000000 119.999990
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Be 0.333333 0.666667 0.75
1 Be 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... | Be2
1.0
2.263288 0.000000 0.000000
-1.131643 1.960064 0.000000
0.000000 0.000000 3.573005
Be
2
direct
0.333333 0.666667 0.750000 Be
0.666667 0.333333 0.250000 Be | 0.024957 | 159.915793 | 160.265214 | 160.614634 | 121.574078 | 121.762927 | 121.951776 | 0.042582 | [[ 3.11881685e-03 -2.04108814e-04 -6.18974839e-05 0.00000000e+00
0.00000000e+00 -6.18855193e-07]
[-2.04108814e-04 3.11538769e-03 -6.17091390e-05 0.00000000e+00
0.00000000e+00 4.05005506e-08]
[-6.18974839e-05 -6.17091390e-05 2.64666402e-03 0.00000000e+00
0.00000000e+00 1.22820868e-08]
[ 0.00000000e+00... | [[3.22185635e+02 2.12674981e+01 8.03081866e+00 0.00000000e+00
0.00000000e+00 2.98818600e-02]
[2.12674981e+01 3.22539519e+02 8.01765560e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[8.03081866e+00 8.01765560e+00 3.78208886e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... | [[3.22185635e+02 2.12674981e+01 8.03081866e+00 0.00000000e+00
0.00000000e+00 2.98818600e-02]
[2.12674981e+01 3.22539519e+02 8.01765560e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[8.03081866e+00 8.01765560e+00 3.78208886e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... |
mp-871 | FeSi | 8 | 198 | 88.15604 | Full Formula (Fe4 Si4)
Reduced Formula: FeSi
abc : 4.450588 4.450588 4.450588
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0.863752 0.636248 0.363752
1 Fe 0.636248 0.363752 0.863752
2 Fe 0.363752 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... | Fe4 Si4
1.0
4.450588 0.000000 0.000000
0.000000 4.450588 0.000000
0.000000 0.000000 4.450588
Fe Si
4 4
direct
0.863752 0.636248 0.363752 Fe
0.636248 0.363752 0.863752 Fe
0.363752 0.863752 0.636248 Fe
0.136248 0.136248 0.136248 Fe
0.159163 0.340837 0.659163 Si
0.340837 0.659163 0.159163 Si
0.659163 0.159163 0.340837 Si
... | 0.055154 | 137.877384 | 138.63784 | 139.398295 | 211.464913 | 211.464913 | 211.464913 | 0.230986 | [[ 0.00325897 -0.00084133 -0.00084133 0. 0. 0. ]
[-0.00084133 0.00325897 -0.00084134 0. 0. 0. ]
[-0.00084133 -0.00084134 0.00325897 0. 0. 0. ]
[ 0. 0. 0. 0.00661465 0. 0. ]
[ 0. 0. ... | [[374.05460333 130.16998951 130.1696286 0. 0.
0. ]
[130.16998951 374.05446825 130.1707901 0. 0.
0. ]
[130.1696286 130.1707901 374.05432987 0. 0.
0. ]
[ 0. 0. 0. 151.17965272 0.
0. ]
[ 0. 0. ... | [[374.05460333 130.16998951 130.1696286 0. 0.
0. ]
[130.16998951 374.05446825 130.1707901 0. 0.
0. ]
[130.1696286 130.1707901 374.05432987 0. 0.
0. ]
[ 0. 0. 0. 151.17965272 0.
0. ]
[ 0. 0. ... |
mp-873 | VPd3 | 8 | 139 | 118.369586 | Full Formula (V2 Pd6)
Reduced Formula: VPd3
abc : 3.883785 3.883785 7.847472
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ----
0 V 0 0 0
1 V 0.5 0.5 0.5
2 Pd 0.5 0 0.75
3 Pd 0 0.5 0.75
4 Pd 0.5 0.5 0
5 Pd ... | #\#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... | V2 Pd6
1.0
3.883785 0.000000 0.000000
0.000000 3.883785 0.000000
0.000000 0.000000 7.847472
V Pd
2 6
direct
0.000000 0.000000 0.000000 V
0.500000 0.500000 0.500000 V
0.500000 0.000000 0.750000 Pd
0.000000 0.500000 0.750000 Pd
0.500000 0.500000 0.000000 Pd
0.000000 0.500000 0.250000 Pd
0.500000 0.000000 0.250000 Pd
0.00... | 1.288231 | 67.399785 | 76.082435 | 84.765086 | 177.638793 | 177.638795 | 177.638796 | 0.312604 | [[ 0.00954673 -0.00547496 -0.00219464 0. 0. 0. ]
[-0.00547496 0.00954616 -0.00219464 0. 0. 0. ]
[-0.00219464 -0.00219464 0.00626499 0. 0. 0. ]
[ 0. 0. 0. 0.00938655 0. 0. ]
[ 0. 0. ... | [[230.60198983 164.03773414 138.24304562 0. 0.
0. ]
[164.03773414 230.61682272 138.24816752 0. 0.
0. ]
[138.24304562 138.24816752 256.47246093 0. 0.
0. ]
[ 0. 0. 0. 106.53545737 0.
0. ]
[ 0. 0. ... | [[230.60198983 164.03773414 138.24304562 0. 0.
0. ]
[164.03773414 230.61682272 138.24816752 0. 0.
0. ]
[138.24304562 138.24816752 256.47246093 0. 0.
0. ]
[ 0. 0. 0. 106.53545737 0.
0. ]
[ 0. 0. ... |
mp-875 | AlOs | 2 | 221 | 27.52448 | Full Formula (Al1 Os1)
Reduced Formula: AlOs
abc : 3.019301 3.019301 3.019301
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Al 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... | Al1 Os1
1.0
3.019301 0.000000 0.000000
0.000000 3.019301 0.000000
0.000000 0.000000 3.019301
Al Os
1 1
direct
0.000000 0.000000 0.000000 Al
0.500000 0.500000 0.500000 Os | 0.40052 | 113.383943 | 117.925193 | 122.466444 | 236.317899 | 236.317899 | 236.317899 | 0.286078 | [[ 0.0044466 -0.00151804 -0.00151803 0. 0. 0. ]
[-0.00151804 0.0044466 -0.00151804 0. 0. 0. ]
[-0.00151803 -0.00151804 0.00444662 0. 0. 0. ]
[ 0. 0. 0. 0.00674646 0. 0. ]
[ 0. 0. ... | [[348.08837189 180.43374492 180.43256738 0. 0.
0. ]
[180.43374492 348.08853299 180.43275589 0. 0.
0. ]
[180.43256738 180.43275589 348.08604715 0. 0.
0. ]
[ 0. 0. 0. 148.22577498 0.
0. ]
[ 0. 0. ... | [[348.08837189 180.43374492 180.43256738 0. 0.
0. ]
[180.43374492 348.08853299 180.43275589 0. 0.
0. ]
[180.43256738 180.43275589 348.08604715 0. 0.
0. ]
[ 0. 0. 0. 148.22577498 0.
0. ]
[ 0. 0. ... |
mp-8842 | CaSiPd | 12 | 14 | 238.834891 | Full Formula (Ca4 Si4 Pd4)
Reduced Formula: CaSiPd
abc : 7.429430 5.764104 5.913727
angles: 90.000000 109.424351 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0.115929 0.126551 0.318686
1 Ca 0.615929 0.373449 0.818686
2 Ca 0.884... | #\#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 Si4 Pd4
1.0
7.006808 0.000000 -2.470035
0.000000 5.764104 0.000000
-0.000600 0.000000 5.913727
Ca Si Pd
4 4 4
direct
0.115929 0.126551 0.318686 Ca
0.615929 0.373449 0.818686 Ca
0.884071 0.873449 0.681314 Ca
0.384071 0.626551 0.181314 Ca
0.955707 0.617219 0.170994 Si
0.044293 0.382781 0.829006 Si
0.544293 0.117219 0... | 0.680274 | 31.261009 | 33.209446 | 35.157883 | 64.188204 | 66.017359 | 67.846513 | 0.284598 | [[ 0.01577459 -0.00900944 -0.00520219 0. -0.00181598 0. ]
[-0.00900944 0.01667642 0.00032181 0. 0.00360993 0. ]
[-0.00520219 0.00032181 0.01090781 0. -0.00093763 0. ]
[ 0. 0. 0. 0.03297686 0. 0.00560837]
[-0.00181598 0.003... | [[116.50505839 61.54949407 53.88805812 0. 1.6282982
0. ]
[ 61.54949407 94.53104212 25.84559839 0. -8.37420819
0. ]
[ 53.88805812 25.84559839 117.01621132 0. 4.66261076
0. ]
[ 0. 0. 0. 31.47332164 0.
-6.7562230... | [[116.50439786 61.55119341 53.8874418 0. 1.62606053
0. ]
[ 61.55119341 94.53104212 25.84389906 0. -8.37058464
0. ]
[ 53.8874418 25.84389906 117.01810449 0. 4.66479643
0. ]
[ 0. 0. 0. 31.47195042 0.
-6.755385... |
mp-886 | Ga2O3 | 20 | 12 | 218.927492 | Full Formula (Ga8 O12)
Reduced Formula: Ga2O3
abc : 12.443904 3.082476 5.874395
angles: 90.000000 103.691307 90.000000
Sites (20)
# SP a b c
--- ---- -------- --- --------
0 Ga 0.841562 0.5 0.686028
1 Ga 0.158438 0.5 0.313972
2 Ga 0.9101 0 0.205274
3 G... | #\#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 O12
1.0
12.090370 0.000000 -2.945114
0.000000 3.082476 0.000000
-0.000118 0.000000 5.874395
Ga O
8 12
direct
0.841562 0.500000 0.686028 Ga
0.158438 0.500000 0.313972 Ga
0.910100 0.000000 0.205274 Ga
0.089900 0.000000 0.794726 Ga
0.341562 0.000000 0.686028 Ga
0.658438 0.000000 0.313972 Ga
0.410100 0.500000 0.205274 ... | 1.014 | 63.168 | 69.49 | 75.812 | 154.843 | 155.837 | 156.831 | 0.306 | [[ 8.32520819e-03 -2.40253396e-03 -3.07574123e-03 -6.32850403e-08
1.00851455e-03 -3.08437316e-08]
[-2.40253396e-03 4.03922404e-03 1.69450507e-04 2.70512307e-08
-1.58656756e-04 1.16786499e-08]
[-3.07574123e-03 1.69450507e-04 4.71136403e-03 -2.04358222e-08
-1.17516049e-03 -1.66636079e-09]
[-6.32850403e-08... | [[ 1.99501785e+02 1.13294028e+02 1.25500804e+02 4.99989941e-04
-2.67041308e+00 5.00030177e-04]
[ 1.13294028e+02 3.12348000e+02 6.28999723e+01 0.00000000e+00
6.88486182e-01 0.00000000e+00]
[ 1.25500804e+02 6.28999723e+01 2.96236608e+02 4.99989941e-04
1.72988592e+01 4.99989941e-04]
[ 4.99989941e-04... | [[ 1.99502e+02 1.13294e+02 1.25500e+02 5.00000e-04 -2.67200e+00
5.00000e-04]
[ 1.13294e+02 3.12348e+02 6.29000e+01 0.00000e+00 6.89500e-01
0.00000e+00]
[ 1.25500e+02 6.29000e+01 2.96238e+02 5.00000e-04 1.72985e+01
5.00000e-04]
[ 5.00000e-04 0.00000e+00 5.00000e-04 3.97260e+01 0.00000e+00
3... |
mp-8880 | AlP | 4 | 186 | 83.463488 | Full Formula (Al2 P2)
Reduced Formula: AlP
abc : 3.886542 3.886543 6.380269
angles: 90.000000 90.000000 119.999993
Sites (4)
# SP a b c
--- ---- -------- -------- -------
0 Al 0.333333 0.666667 5e-05
1 Al 0.666667 0.333333 0.50005
2 P 0.333333 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... | Al2 P2
1.0
3.886542 0.000000 0.000000
-1.943271 3.365845 0.000000
0.000000 0.000000 6.380269
Al P
2 2
direct
0.333333 0.666667 0.000050 Al
0.666667 0.333333 0.500050 Al
0.333333 0.666667 0.374950 P
0.666667 0.333333 0.874950 P | 0.183959 | 45.15351 | 45.983482 | 46.813454 | 82.882425 | 82.888562 | 82.8947 | 0.265907 | [[ 0.00784535 -0.00241778 -0.00132064 0. 0. 0. ]
[-0.00241778 0.00777106 -0.0013288 0. 0. 0. ]
[-0.00132064 -0.0013288 0.00658332 0. 0. 0. ]
[ 0. 0. 0. 0.02649188 0. 0. ]
[ 0. 0. ... | [[151.05677254 54.04458028 41.2111576 0. 0.
0. ]
[ 54.04458028 152.61858458 41.64663382 0. 0.
0. ]
[ 41.2111576 41.64663382 168.57219619 0. 0.
0. ]
[ 0. 0. 0. 37.74740988 0.
0. ]
[ 0. 0. ... | [[151.05677254 54.04458028 41.2111576 0. 0.
0. ]
[ 54.04458028 152.61858458 41.64663382 0. 0.
0. ]
[ 41.2111576 41.64663382 168.57219619 0. 0.
0. ]
[ 0. 0. 0. 37.74740988 0.
0. ]
[ 0. 0. ... |
mp-8881 | AlAs | 4 | 186 | 94.255895 | Full Formula (Al2 As2)
Reduced Formula: AlAs
abc : 4.045538 4.045539 6.650055
angles: 90.000000 90.000000 120.000010
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.333333 0.666667 0.000762
1 Al 0.666667 0.333333 0.500762
2 As 0.333333 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 As2
1.0
4.045538 0.000000 0.000000
-2.022770 3.503539 0.000000
0.000000 0.000000 6.650055
Al As
2 2
direct
0.333333 0.666667 0.000762 Al
0.666667 0.333333 0.500762 Al
0.333333 0.666667 0.375238 As
0.666667 0.333333 0.875238 As | 0.205137 | 38.317694 | 39.102263 | 39.886832 | 67.346252 | 67.359176 | 67.372101 | 0.256806 | [[ 9.29631040e-03 -2.76203122e-03 -1.45981723e-03 0.00000000e+00
0.00000000e+00 -1.79690929e-05]
[-2.76203122e-03 9.18729723e-03 -1.41689819e-03 0.00000000e+00
0.00000000e+00 -3.45659368e-06]
[-1.45981723e-03 -1.41689819e-03 7.64252192e-03 0.00000000e+00
0.00000000e+00 9.85163275e-06]
[ 0.00000000e+00... | [[ 1.25204701e+02 4.25458962e+01 3.18034245e+01 0.00000000e+00
0.00000000e+00 8.27248033e-02]
[ 4.25458962e+01 1.26507278e+02 3.15807819e+01 0.00000000e+00
0.00000000e+00 3.53628650e-02]
[ 3.18034245e+01 3.15807819e+01 1.42776722e+02 0.00000000e+00
0.00000000e+00 -2.88225050e-02]
[ 0.00000000e+00... | [[ 1.25204701e+02 4.25458962e+01 3.18034245e+01 0.00000000e+00
0.00000000e+00 8.27248033e-02]
[ 4.25458962e+01 1.26507278e+02 3.15807819e+01 0.00000000e+00
0.00000000e+00 3.53628650e-02]
[ 3.18034245e+01 3.15807819e+01 1.42776722e+02 0.00000000e+00
0.00000000e+00 -2.88225050e-02]
[ 0.00000000e+00... |
mp-8882 | GaP | 4 | 186 | 83.366927 | Full Formula (Ga2 P2)
Reduced Formula: GaP
abc : 3.880143 3.880142 6.393927
angles: 90.000000 90.000000 119.999997
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.666667 0.333333 0.499948
1 Ga 0.333333 0.666667 0.999948
2 P 0.666667 0.33... | #\#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 P2
1.0
3.880143 0.000000 0.000000
-1.940071 3.360302 0.000000
0.000000 0.000000 6.393927
Ga P
2 2
direct
0.666667 0.333333 0.499948 Ga
0.333333 0.666667 0.999948 Ga
0.666667 0.333333 0.874052 P
0.333333 0.666667 0.374052 P | 0.199247 | 50.168073 | 51.164737 | 52.1614 | 76.413107 | 76.43535 | 76.457592 | 0.226363 | [[ 0.00735145 -0.00196457 -0.00091626 0. 0. 0. ]
[-0.00196457 0.0073184 -0.00091184 0. 0. 0. ]
[-0.00091626 -0.00091184 0.00600223 0. 0. 0. ]
[ 0. 0. 0. 0.02390983 0. 0. ]
[ 0. 0. ... | [[151.62625165 44.42775214 29.89548805 0. 0.
0. ]
[ 44.42775214 152.29575659 29.91822403 0. 0.
0. ]
[ 29.89548805 29.91822403 175.71339549 0. 0.
0. ]
[ 0. 0. 0. 41.82380094 0.
0. ]
[ 0. 0. ... | [[151.62625165 44.42775214 29.89548805 0. 0.
0. ]
[ 44.42775214 152.29575659 29.91822403 0. 0.
0. ]
[ 29.89548805 29.91822403 175.71339549 0. 0.
0. ]
[ 0. 0. 0. 41.82380094 0.
0. ]
[ 0. 0. ... |
mp-892 | ScPt | 2 | 221 | 36.144648 | Full Formula (Sc1 Pt1)
Reduced Formula: ScPt
abc : 3.306344 3.306344 3.306344
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sc 0.5 0.5 0.5
1 Pt 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... | Sc1 Pt1
1.0
3.306344 0.000000 0.000000
0.000000 3.306344 0.000000
0.000000 0.000000 3.306344
Sc Pt
1 1
direct
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.000000 Pt | 0.435605 | 38.744543 | 40.432276 | 42.120009 | 135.979026 | 135.979026 | 135.979026 | 0.364736 | [[ 0.01258067 -0.00506469 -0.00506465 0. 0. 0. ]
[-0.00506469 0.01258076 -0.00506469 0. 0. 0. ]
[-0.00506465 -0.00506469 0.0125807 0. 0. 0. ]
[ 0. 0. 0. 0.01948962 0. 0. ]
[ 0. 0. ... | [[173.76089136 117.08837808 117.08846795 0. 0.
0. ]
[117.08837808 173.75983677 117.08818775 0. 0.
0. ]
[117.08846795 117.08818775 173.76043571 0. 0.
0. ]
[ 0. 0. 0. 51.3093654 0.
0. ]
[ 0. 0. ... | [[173.76089136 117.08837808 117.08846795 0. 0.
0. ]
[117.08837808 173.75983677 117.08818775 0. 0.
0. ]
[117.08846795 117.08818775 173.76043571 0. 0.
0. ]
[ 0. 0. 0. 51.3093654 0.
0. ]
[ 0. 0. ... |
mp-8938 | Si2Mo | 9 | 180 | 122.14803 | Full Formula (Si6 Mo3)
Reduced Formula: Si2Mo
abc : 4.616716 4.616716 6.617432
angles: 90.000000 90.000000 120.000002
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.163928 0.836072 0.833333
1 Si 0.327857 0.163928 0.166667
2 Si 0.836072 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... | Si6 Mo3
1.0
4.616716 0.000000 0.000000
-2.308358 3.998193 0.000000
0.000000 0.000000 6.617432
Si Mo
6 3
direct
0.163928 0.836072 0.833333 Si
0.327857 0.163928 0.166667 Si
0.836072 0.672143 0.500000 Si
0.836072 0.163928 0.833333 Si
0.672143 0.836072 0.166667 Si
0.163928 0.327857 0.500000 Si
0.500000 0.000000 0.500000 Mo... | 0.04597 | 148.22771 | 148.839952 | 149.452194 | 206.805997 | 207.288458 | 207.770919 | 0.210317 | [[ 2.74945230e-03 -2.70184842e-04 -7.52054590e-04 0.00000000e+00
0.00000000e+00 -7.43423178e-07]
[-2.70184842e-04 2.75786301e-03 -7.54257444e-04 0.00000000e+00
0.00000000e+00 7.30551586e-08]
[-7.52054590e-04 -7.54257444e-04 2.88112817e-03 0.00000000e+00
0.00000000e+00 2.03347705e-07]
[ 0.00000000e+00... | [[4.05195737e+02 7.39155018e+01 1.25117871e+02 0.00000000e+00
0.00000000e+00 4.43249250e-02]
[7.39155018e+01 4.04046952e+02 1.25070421e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.25117871e+02 1.25070421e+02 4.12487989e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... | [[4.05195737e+02 7.39155018e+01 1.25117871e+02 0.00000000e+00
0.00000000e+00 4.43249250e-02]
[7.39155018e+01 4.04046952e+02 1.25070421e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.25117871e+02 1.25070421e+02 4.12487989e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... |
mp-8939 | Si2W | 9 | 180 | 122.838049 | Full Formula (Si6 W3)
Reduced Formula: Si2W
abc : 4.617553 4.617553 6.652401
angles: 90.000000 90.000000 119.999990
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.163632 0.836368 0.833333
1 Si 0.327265 0.163632 0.166667
2 Si 0.836368 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... | Si6 W3
1.0
4.617553 0.000000 0.000000
-2.308776 3.998919 0.000000
0.000000 0.000000 6.652401
Si W
6 3
direct
0.163632 0.836368 0.833333 Si
0.327265 0.163632 0.166667 Si
0.836368 0.672735 0.500000 Si
0.836368 0.163632 0.833333 Si
0.672735 0.836368 0.166667 Si
0.163632 0.327265 0.500000 Si
0.500000 0.000000 0.500000 W
0.... | 0.087682 | 146.228858 | 147.453014 | 148.67717 | 220.490181 | 220.927553 | 221.364924 | 0.227018 | [[ 2.70375093e-03 -2.09023604e-04 -8.71062065e-04 0.00000000e+00
0.00000000e+00 5.04936530e-07]
[-2.09023604e-04 2.69934179e-03 -8.71396147e-04 0.00000000e+00
0.00000000e+00 7.61535489e-07]
[-8.71062065e-04 -8.71396147e-04 3.03522026e-03 0.00000000e+00
0.00000000e+00 8.52846956e-07]
[ 0.00000000e+00... | [[ 4.22349041e+02 7.91701186e+01 1.43937106e+02 0.00000000e+00
0.00000000e+00 -6.72887100e-02]
[ 7.91701186e+01 4.23142465e+02 1.44202672e+02 0.00000000e+00
0.00000000e+00 -8.23813100e-02]
[ 1.43937106e+02 1.44202672e+02 4.12173014e+02 0.00000000e+00
0.00000000e+00 -9.06701550e-02]
[ 0.00000000e+00... | [[ 4.22349041e+02 7.91701186e+01 1.43937106e+02 0.00000000e+00
0.00000000e+00 -6.72887100e-02]
[ 7.91701186e+01 4.23142465e+02 1.44202672e+02 0.00000000e+00
0.00000000e+00 -8.23813100e-02]
[ 1.43937106e+02 1.44202672e+02 4.12173014e+02 0.00000000e+00
0.00000000e+00 -9.06701550e-02]
[ 0.00000000e+00... |
mp-894 | ZnPt | 2 | 123 | 29.339845 | Full Formula (Zn1 Pt1)
Reduced Formula: ZnPt
abc : 2.891721 2.891721 3.508689
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Zn 0.5 0.5 0.5
1 Pt 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... | Zn1 Pt1
1.0
2.891721 0.000000 0.000000
0.000000 2.891721 0.000000
0.000000 0.000000 3.508689
Zn Pt
1 1
direct
0.500000 0.500000 0.500000 Zn
0.000000 0.000000 0.000000 Pt | 0.834291 | 57.707683 | 62.51662 | 67.325558 | 171.884777 | 171.967602 | 172.050427 | 0.337877 | [[ 0.00595319 0.00059983 -0.00473699 0. 0. 0. ]
[ 0.00059983 0.00595319 -0.004737 0. 0. 0. ]
[-0.00473699 -0.004737 0.01165978 0. 0. 0. ]
[ 0. 0. 0. 0.01279791 0. 0. ]
[ 0. 0. ... | [[278.30730273 91.5089102 150.24431325 0. 0.
0. ]
[ 91.5089102 278.30745904 150.24445009 0. 0.
0. ]
[150.24431325 150.24445009 207.84373239 0. 0.
0. ]
[ 0. 0. 0. 78.13774758 0.
0. ]
[ 0. 0. ... | [[278.30730273 91.5089102 150.24431325 0. 0.
0. ]
[ 91.5089102 278.30745904 150.24445009 0. 0.
0. ]
[150.24431325 150.24445009 207.84373239 0. 0.
0. ]
[ 0. 0. 0. 78.13774758 0.
0. ]
[ 0. 0. ... |
mp-8982 | CaSiPt | 12 | 14 | 241.462236 | Full Formula (Ca4 Si4 Pt4)
Reduced Formula: CaSiPt
abc : 7.292697 5.890329 5.949492
angles: 90.000000 109.125410 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0.114326 0.128845 0.318097
1 Ca 0.614326 0.371155 0.818097
2 Ca 0.885... | #\#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 Si4 Pt4
1.0
6.890233 0.000000 -2.389167
0.000000 5.890329 0.000000
-0.000164 0.000000 5.949492
Ca Si Pt
4 4 4
direct
0.114326 0.128845 0.318097 Ca
0.614326 0.371155 0.818097 Ca
0.885674 0.871155 0.681903 Ca
0.385674 0.628845 0.181903 Ca
0.947479 0.620443 0.180171 Si
0.052521 0.379557 0.819829 Si
0.552521 0.120443 0... | 0.829206 | 31.602368 | 33.834205 | 36.066043 | 56.531326 | 60.00748 | 63.483634 | 0.262685 | [[ 0.01467761 -0.00990896 -0.00447896 0. -0.00302324 0. ]
[-0.00990896 0.01933291 0.0006725 0. 0.00381563 0. ]
[-0.00447896 0.0006725 0.01110963 0. -0.00012672 0. ]
[ 0. 0. 0. 0.03243077 0. 0.00101898]
[-0.00302324 0.003... | [[125.06762701 61.17294298 46.79452603 0. 6.59659561
0. ]
[ 61.17294298 83.53444218 19.54030434 0. -5.75114202
0. ]
[ 46.79452603 19.54030434 107.73509119 0. 3.52828566
0. ]
[ 0. 0. 0. 30.87525134 0.
-1.283928... | [[125.06689755 61.17326094 46.79469565 0. 6.59623552
0. ]
[ 61.17326094 83.53444218 19.53998638 0. -5.74999103
0. ]
[ 46.79469565 19.53998638 107.73548141 0. 3.52912492
0. ]
[ 0. 0. 0. 30.87518035 0.
-1.283652... |
mp-8983 | CaSiPt | 12 | 62 | 227.704211 | Full Formula (Ca4 Si4 Pt4)
Reduced Formula: CaSiPt
abc : 4.386040 7.167312 7.243394
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Ca 0.75 0.505892 0.188886
1 Ca 0.25 0.994108 0.688886
2 Ca 0.75 0.005892 0.311... | #\#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 Si4 Pt4
1.0
4.386040 0.000000 0.000000
0.000000 7.167312 0.000000
0.000000 0.000000 7.243394
Ca Si Pt
4 4 4
direct
0.750000 0.505892 0.188886 Ca
0.250000 0.994108 0.688886 Ca
0.750000 0.005892 0.311114 Ca
0.250000 0.494108 0.811114 Ca
0.250000 0.826444 0.081279 Si
0.250000 0.326444 0.418721 Si
0.750000 0.173556 0.9... | 0.29297 | 38.522968 | 39.62207 | 40.721172 | 101.542773 | 101.931639 | 102.320505 | 0.327938 | [[ 0.00918714 -0.00359539 -0.00168189 0. 0. 0. ]
[-0.00359539 0.01112515 -0.00424391 0. 0. 0. ]
[-0.00168189 -0.00424391 0.00857814 0. 0. 0. ]
[ 0. 0. 0. 0.01766455 0. 0. ]
[ 0. 0. ... | [[149.57779894 73.37536834 65.62860814 0. 0.
0. ]
[ 73.37536834 146.7909615 87.0091601 0. 0.
0. ]
[ 65.62860814 87.0091601 172.48950841 0. 0.
0. ]
[ 0. 0. 0. 56.61056832 0.
0. ]
[ 0. 0. ... | [[172.48950841 65.62860814 87.0091601 0. 0.
0. ]
[ 65.62860814 149.57779894 73.37536834 0. 0.
0. ]
[ 87.0091601 73.37536834 146.7909615 0. 0.
0. ]
[ 0. 0. 0. 35.5254385 0.
0. ]
[ 0. 0. ... |
mp-8996 | Sc3RuC4 | 16 | 71 | 186.241153 | Full Formula (Sc6 Ru2 C8)
Reduced Formula: Sc3RuC4
abc : 3.318903 4.514441 12.430171
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- --------
0 Sc 0 0 0.810546
1 Sc 0 0 0.189454
2 Sc 0 0.5 0
3 Sc ... | #\#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... | Sc6 Ru2 C8
1.0
3.318903 0.000000 0.000000
0.000000 4.514441 0.000000
0.000000 0.000000 12.430171
Sc Ru C
6 2 8
direct
0.000000 0.000000 0.810546 Sc
0.000000 0.000000 0.189454 Sc
0.000000 0.500000 0.000000 Sc
0.500000 0.500000 0.310546 Sc
0.500000 0.500000 0.689454 Sc
0.500000 0.000000 0.500000 Sc
0.500000 0.000000 0.00... | 0.358218 | 107.477884 | 110.599133 | 113.720381 | 174.273104 | 180.181832 | 186.09056 | 0.24522 | [[ 0.00385146 -0.00089198 -0.00209447 0. 0. 0. ]
[-0.00089198 0.00319854 -0.0005314 0. 0. 0. ]
[-0.00209447 -0.0005314 0.00572382 0. 0. 0. ]
[ 0. 0. 0. 0.00907538 0. 0. ]
[ 0. 0. ... | [[368.97010248 127.28995611 146.83151631 0. 0.
0. ]
[127.28995611 361.45410677 80.13541089 0. 0.
0. ]
[146.83151631 80.13541089 235.87706397 0. 0.
0. ]
[ 0. 0. 0. 110.18823165 0.
0. ]
[ 0. 0. ... | [[235.87706397 146.83151631 80.13541089 0. 0.
0. ]
[146.83151631 368.97010248 127.28995611 0. 0.
0. ]
[ 80.13541089 127.28995611 361.45410677 0. 0.
0. ]
[ 0. 0. 0. 126.6836772 0.
0. ]
[ 0. 0. ... |
mp-90 | Cr | 2 | 229 | 23.16198 | Full Formula (Cr2)
Reduced Formula: Cr
abc : 2.850527 2.850527 2.850527
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Cr 0 0 0
1 Cr 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... | Cr2
1.0
2.850527 0.000000 0.000000
0.000000 2.850527 0.000000
0.000000 0.000000 2.850527
Cr
2
direct
0.000000 0.000000 0.000000 Cr
0.500000 0.500000 0.500000 Cr | 0.394425 | 123.689325 | 128.567947 | 133.446569 | 259.276841 | 259.276841 | 259.276841 | 0.287233 | [[ 0.00227891 -0.00049661 -0.00049663 0. 0. 0. ]
[-0.00049661 0.00227889 -0.00049665 0. 0. 0. ]
[-0.00049663 -0.00049665 0.00227885 0. 0. 0. ]
[ 0. 0. 0. 0.00977395 0. 0. ]
[ 0. 0. ... | [[499.46550638 139.17377266 139.1792074 0. 0.
0. ]
[139.17377266 499.47048369 139.18332287 0. 0.
0. ]
[139.1792074 139.18332287 499.48297154 0. 0.
0. ]
[ 0. 0. 0. 102.31280351 0.
0. ]
[ 0. 0. ... | [[499.46550638 139.17377266 139.1792074 0. 0.
0. ]
[139.17377266 499.47048369 139.18332287 0. 0.
0. ]
[139.1792074 139.18332287 499.48297154 0. 0.
0. ]
[ 0. 0. 0. 102.31280351 0.
0. ]
[ 0. 0. ... |
mp-9023 | ScSiAu | 6 | 187 | 108.045295 | Full Formula (Sc2 Si2 Au2)
Reduced Formula: ScSiAu
abc : 4.261631 4.261630 6.869476
angles: 90.000000 90.000000 119.999999
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0 0 0
1 Sc 0 0 0.5
2 Si 0.333333 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... | Sc2 Si2 Au2
1.0
4.261631 0.000000 0.000000
-2.130815 3.690680 0.000000
0.000000 0.000000 6.869476
Sc Si Au
2 2 2
direct
0.000000 0.000000 0.000000 Sc
0.000000 0.000000 0.500000 Sc
0.333333 0.666667 0.703896 Si
0.333333 0.666667 0.296104 Si
0.666667 0.333333 0.215951 Au
0.666667 0.333333 0.784049 Au | 0.180238 | 62.241939 | 62.933192 | 63.624445 | 109.034839 | 112.806294 | 116.577749 | 0.264796 | [[ 6.20991130e-03 -2.55256168e-03 -1.51551015e-03 0.00000000e+00
0.00000000e+00 2.90041998e-06]
[-2.55256168e-03 6.19938551e-03 -1.50947435e-03 0.00000000e+00
0.00000000e+00 -7.04422608e-06]
[-1.51551015e-03 -1.50947435e-03 7.91717605e-03 0.00000000e+00
0.00000000e+00 1.71518267e-06]
[ 0.00000000e+00... | [[2.19587474e+02 1.05548413e+02 6.21572218e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.05548413e+02 2.19892869e+02 6.21284940e+01 0.00000000e+00
0.00000000e+00 6.55995750e-02]
[6.21572218e+01 6.21284940e+01 1.50051137e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... | [[2.19587474e+02 1.05548413e+02 6.21572218e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.05548413e+02 2.19892869e+02 6.21284940e+01 0.00000000e+00
0.00000000e+00 6.55995750e-02]
[6.21572218e+01 6.21284940e+01 1.50051137e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... |
mp-9025 | YSiAu | 6 | 186 | 124.979265 | Full Formula (Y2 Si2 Au2)
Reduced Formula: YSiAu
abc : 4.317927 4.317927 7.740281
angles: 90.000000 90.000000 120.000009
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Y 0 0 0.499778
1 Y 0 0 0.999778
2 Si 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 Si2 Au2
1.0
4.317927 0.000000 0.000000
-2.158964 3.739434 0.000000
0.000000 0.000000 7.740281
Y Si Au
2 2 2
direct
0.000000 0.000000 0.499778 Y
0.000000 0.000000 0.999778 Y
0.666667 0.333333 0.272682 Si
0.333333 0.666667 0.772682 Si
0.333333 0.666667 0.236540 Au
0.666667 0.333333 0.736540 Au | 1.352686 | 39.657826 | 43.976862 | 48.295898 | 82.160591 | 92.989777 | 103.818963 | 0.295739 | [[ 0.00775379 -0.00078143 -0.00624309 0. 0. 0. ]
[-0.00078143 0.00773193 -0.00620627 0. 0. 0. ]
[-0.00624309 -0.00620627 0.02314715 0. 0. 0. ]
[ 0. 0. 0. 0.01968425 0. 0. ]
[ 0. 0. ... | [[196.98982748 79.71105454 74.50305977 0. 0.
0. ]
[ 79.71105454 197.05665244 74.33445151 0. 0.
0. ]
[ 74.50305977 74.33445151 83.22705801 0. 0.
0. ]
[ 0. 0. 0. 50.80204948 0.
0. ]
[ 0. 0. ... | [[196.98982748 79.71105454 74.50305977 0. 0.
0. ]
[ 79.71105454 197.05665244 74.33445151 0. 0.
0. ]
[ 74.50305977 74.33445151 83.22705801 0. 0.
0. ]
[ 0. 0. 0. 50.80204948 0.
0. ]
[ 0. 0. ... |
mp-91 | W | 2 | 229 | 32.461498 | Full Formula (W2)
Reduced Formula: W
abc : 3.189991 3.189991 3.189991
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 W 0 0 0
1 W 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... | W2
1.0
3.189991 0.000000 0.000000
0.000000 3.189991 0.000000
0.000000 0.000000 3.189991
W
2
direct
0.000000 0.000000 0.000000 W
0.500000 0.500000 0.500000 W | 0.007477 | 147.157274 | 147.267298 | 147.377322 | 303.938014 | 303.938014 | 303.938014 | 0.291422 | [[ 0.00252436 -0.00071382 -0.00071383 0. 0. 0. ]
[-0.00071382 0.00252437 -0.00071383 0. 0. 0. ]
[-0.00071383 -0.00071383 0.00252436 0. 0. 0. ]
[ 0. 0. 0. 0.00700817 0. 0. ]
[ 0. 0. ... | [[509.81514004 200.99924494 201.00048212 0. 0.
0. ]
[200.99924494 509.81253178 200.99999231 0. 0.
0. ]
[201.00048212 200.99999231 509.8150135 0. 0.
0. ]
[ 0. 0. 0. 142.69066302 0.
0. ]
[ 0. 0. ... | [[509.81514004 200.99924494 201.00048212 0. 0.
0. ]
[200.99924494 509.81253178 200.99999231 0. 0.
0. ]
[201.00048212 200.99999231 509.8150135 0. 0.
0. ]
[ 0. 0. 0. 142.69066302 0.
0. ]
[ 0. 0. ... |
mp-910 | NbC | 8 | 225 | 91.488706 | Full Formula (Nb4 C4)
Reduced Formula: NbC
abc : 4.505979 4.505979 4.505979
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ---
0 Nb 0 0 0
1 Nb 0 0.5 0.5
2 Nb 0.5 0 0.5
3 Nb 0.5 0.5 0
4 C 0.5 0.5 0.5
5 C 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... | Nb4 C4
1.0
4.505979 0.000000 0.000000
0.000000 4.505979 0.000000
0.000000 0.000000 4.505979
Nb C
4 4
direct
0.000000 0.000000 0.000000 Nb
0.000000 0.500000 0.500000 Nb
0.500000 0.000000 0.500000 Nb
0.500000 0.500000 0.000000 Nb
0.500000 0.500000 0.500000 C
0.500000 0.000000 0.000000 C
0.000000 0.500000 0.000000 C
0.000... | 0.215169 | 192.657734 | 196.803123 | 200.948511 | 300.148045 | 300.148045 | 300.148045 | 0.230959 | [[ 0.00168742 -0.00028843 -0.00028843 0. 0. 0. ]
[-0.00028843 0.00168742 -0.00028843 0. 0. 0. ]
[-0.00028843 -0.00028843 0.00168744 0. 0. 0. ]
[ 0. 0. 0. 0.00601644 0. 0. ]
[ 0. 0. ... | [[637.55634691 131.44552624 131.44542226 0. 0.
0. ]
[131.44552624 637.55493961 131.44429651 0. 0.
0. ]
[131.44542226 131.44429651 637.55062748 0. 0.
0. ]
[ 0. 0. 0. 166.21122388 0.
0. ]
[ 0. 0. ... | [[637.55634691 131.44552624 131.44542226 0. 0.
0. ]
[131.44552624 637.55493961 131.44429651 0. 0.
0. ]
[131.44542226 131.44429651 637.55062748 0. 0.
0. ]
[ 0. 0. 0. 166.21122388 0.
0. ]
[ 0. 0. ... |
mp-915 | YCd | 2 | 221 | 53.08357 | Full Formula (Y1 Cd1)
Reduced Formula: YCd
abc : 3.758259 3.758259 3.758259
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Y 0.5 0.5 0.5
1 Cd 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... | Y1 Cd1
1.0
3.758259 0.000000 0.000000
0.000000 3.758259 0.000000
0.000000 0.000000 3.758259
Y Cd
1 1
direct
0.500000 0.500000 0.500000 Y
0.000000 0.000000 0.000000 Cd | 2.256219 | 20.258169 | 24.828856 | 29.399542 | 56.892684 | 56.892684 | 56.892684 | 0.309504 | [[ 0.03099615 -0.01256856 -0.01256859 0. 0. 0. ]
[-0.01256856 0.03099627 -0.01256854 0. 0. 0. ]
[-0.01256859 -0.01256854 0.03099593 0. 0. 0. ]
[ 0. 0. 0. 0.0241851 0. 0. ]
[ 0. 0. ... | [[72.19556329 49.24101027 49.24144506 0. 0. 0. ]
[49.24101027 72.19511243 49.24122338 0. 0. 0. ]
[49.24144506 49.24122338 72.19612493 0. 0. 0. ]
[ 0. 0. 0. 41.34776346 0. 0. ]
[ 0. 0. ... | [[72.19556329 49.24101027 49.24144506 0. 0. 0. ]
[49.24101027 72.19511243 49.24122338 0. 0. 0. ]
[49.24144506 49.24122338 72.19612493 0. 0. 0. ]
[ 0. 0. 0. 41.34776346 0. 0. ]
[ 0. 0. ... |
mp-9177 | Y2Al3Si2 | 14 | 12 | 269.138972 | Full Formula (Y4 Al6 Si4)
Reduced Formula: Y2Al3Si2
abc : 10.203102 4.050484 6.636840
angles: 90.000000 101.115131 90.000000
Sites (14)
# SP a b c
--- ---- -------- --- --------
0 Y 0.880074 0.5 0.677902
1 Y 0.119926 0.5 0.322098
2 Y 0.380074 0 0.677902
... | #\#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 Al6 Si4
1.0
10.013402 0.000000 -1.958336
0.000000 4.050484 0.000000
-0.005720 0.000000 6.636838
Y Al Si
4 6 4
direct
0.880074 0.500000 0.677902 Y
0.119926 0.500000 0.322098 Y
0.380074 0.000000 0.677902 Y
0.619926 0.000000 0.322098 Y
0.194337 0.500000 0.866905 Al
0.000000 0.000000 0.000000 Al
0.805663 0.500000 0.1330... | 0.192301 | 63.469232 | 64.657523 | 65.845813 | 85.853128 | 86.071099 | 86.289069 | 0.199613 | [[ 0.00602834 -0.00168644 -0.00053089 0. 0.00027052 0. ]
[-0.00168644 0.00786251 -0.00269687 0. -0.00054518 0. ]
[-0.00053089 -0.00269687 0.00758536 0. -0.00027539 0. ]
[ 0. 0. 0. 0.01221891 0. -0.00092784]
[ 0.00027052 -0.000... | [[182.4329994 49.46990721 30.32422297 0. -0.89136016
0. ]
[ 49.46990721 158.81883511 60.13528718 0. 5.70274549
0. ]
[ 30.32422297 60.13528718 155.49095553 0. 4.28213502
0. ]
[ 0. 0. 0. 82.21090187 0.
4.879712... | [[182.43603617 49.46008444 30.31532098 0. -0.87025429
0. ]
[ 49.46008444 158.81883511 60.14510995 0. 5.69354424
0. ]
[ 30.31532098 60.14510995 155.50572273 0. 4.28424618
0. ]
[ 0. 0. 0. 82.21930044 0.
4.864234... |
mp-921 | YRh2 | 24 | 227 | 434.889083 | Full Formula (Y8 Rh16)
Reduced Formula: YRh2
abc : 7.576341 7.576341 7.576341
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Y 0.125 0.625 0.625
1 Y 0.875 0.875 0.875
2 Y 0.125 0.125 0.125
3 Y 0.875 0.375 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 Rh16
1.0
7.576341 0.000000 0.000000
0.000000 7.576341 0.000000
0.000000 0.000000 7.576341
Y Rh
8 16
direct
0.125000 0.625000 0.625000 Y
0.875000 0.875000 0.875000 Y
0.125000 0.125000 0.125000 Y
0.875000 0.375000 0.375000 Y
0.625000 0.625000 0.125000 Y
0.375000 0.875000 0.375000 Y
0.625000 0.125000 0.625000 Y
0.37500... | 0.325031 | 60.093224 | 62.046436 | 63.999649 | 152.480661 | 152.480682 | 152.480703 | 0.320844 | [[ 8.04058097e-03 -2.92747320e-03 -2.92738140e-03 -6.31490188e-07
-1.25953512e-06 -1.24780500e-06]
[-2.92747320e-03 8.04086132e-03 -2.92727016e-03 -1.26380575e-06
-6.37650156e-07 -9.36913115e-07]
[-2.92738140e-03 -2.92727016e-03 8.04101595e-03 -9.26211344e-07
-8.77364807e-07 -6.27909522e-07]
[-6.31490188e-07... | [[2.13272134e+02 1.22093899e+02 1.22090392e+02 3.06678833e-02
3.45980417e-02 3.48706083e-02]
[1.22093899e+02 2.13261084e+02 1.22085107e+02 3.50640283e-02
3.02721633e-02 3.27074567e-02]
[1.22090392e+02 1.22085107e+02 2.13254310e+02 3.27155617e-02
3.19384617e-02 3.05578750e-02]
[3.06678833e-02 3.50640283e-02 3.2... | [[2.13272134e+02 1.22093899e+02 1.22090392e+02 3.06678833e-02
3.45980417e-02 3.48706083e-02]
[1.22093899e+02 2.13261084e+02 1.22085107e+02 3.50640283e-02
3.02721633e-02 3.27074567e-02]
[1.22090392e+02 1.22085107e+02 2.13254310e+02 3.27155617e-02
3.19384617e-02 3.05578750e-02]
[3.06678833e-02 3.50640283e-02 3.2... |
mp-922 | CoPt3 | 4 | 221 | 58.881514 | Full Formula (Co1 Pt3)
Reduced Formula: CoPt3
abc : 3.890389 3.890389 3.890389
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Co 0 0 0
1 Pt 0 0.5 0.5
2 Pt 0.5 0.5 0
3 Pt 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... | Co1 Pt3
1.0
3.890389 0.000000 0.000000
0.000000 3.890389 0.000000
0.000000 0.000000 3.890389
Co Pt
1 3
direct
0.000000 0.000000 0.000000 Co
0.000000 0.500000 0.500000 Pt
0.500000 0.500000 0.000000 Pt
0.500000 0.000000 0.500000 Pt | 0.34915 | 88.306001 | 91.388594 | 94.471187 | 220.621711 | 220.629335 | 220.63696 | 0.318018 | [[ 5.49460620e-03 -2.01173080e-03 -2.01157780e-03 0.00000000e+00
-5.94179250e-07 7.50554714e-07]
[-2.01173080e-03 5.53628363e-03 -1.99411731e-03 0.00000000e+00
-5.84285308e-07 7.94885620e-07]
[-2.01157780e-03 -1.99411731e-03 5.53660746e-03 0.00000000e+00
-5.80947750e-07 7.58057434e-07]
[ 0.00000000e+00... | [[ 3.11545185e+02 1.76930518e+02 1.76916579e+02 0.00000000e+00
4.42813183e-02 -5.75580950e-02]
[ 1.76930518e+02 3.08033399e+02 1.75227214e+02 0.00000000e+00
4.37872967e-02 -5.77726133e-02]
[ 1.76916579e+02 1.75227214e+02 3.08005428e+02 0.00000000e+00
4.37343567e-02 -5.72154983e-02]
[ 0.00000000e+00... | [[ 3.11545185e+02 1.76930518e+02 1.76916579e+02 0.00000000e+00
4.42813183e-02 -5.75580950e-02]
[ 1.76930518e+02 3.08033399e+02 1.75227214e+02 0.00000000e+00
4.37872967e-02 -5.77726133e-02]
[ 1.76916579e+02 1.75227214e+02 3.08005428e+02 0.00000000e+00
4.37343567e-02 -5.72154983e-02]
[ 0.00000000e+00... |
mp-9225 | ScSiPt | 12 | 62 | 201.787587 | Full Formula (Sc4 Si4 Pt4)
Reduced Formula: ScSiPt
abc : 4.161219 6.613414 7.332434
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Sc 0.75 0.501054 0.200505
1 Sc 0.25 0.998946 0.700505
2 Sc 0.75 0.001053 0.299... | #\#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 Pt4
1.0
4.161219 0.000000 0.000000
0.000000 6.613414 0.000000
0.000000 0.000000 7.332434
Sc Si Pt
4 4 4
direct
0.750000 0.501054 0.200505 Sc
0.250000 0.998946 0.700505 Sc
0.750000 0.001053 0.299495 Sc
0.250000 0.498947 0.799495 Sc
0.250000 0.806250 0.093338 Si
0.250000 0.306250 0.406662 Si
0.750000 0.193750 0.9... | 0.543332 | 56.931522 | 59.783452 | 62.635382 | 145.985713 | 149.079984 | 152.174254 | 0.323134 | [[ 0.00585844 -0.00142308 -0.00105658 0. 0. 0. ]
[-0.00142308 0.00689083 -0.00390639 0. 0. 0. ]
[-0.00105658 -0.00390639 0.00687282 0. 0. 0. ]
[ 0. 0. 0. 0.0118624 0. 0. ]
[ 0. 0. ... | [[207.502656 89.90610718 83.00106504 0. 0.
0. ]
[ 89.90610718 253.0635996 157.65836267 0. 0.
0. ]
[ 83.00106504 157.65836267 247.87095982 0. 0.
0. ]
[ 0. 0. 0. 84.29995983 0.
0. ]
[ 0. 0. ... | [[247.87095982 83.00106504 157.65836267 0. 0.
0. ]
[ 83.00106504 207.502656 89.90610718 0. 0.
0. ]
[157.65836267 89.90610718 253.0635996 0. 0.
0. ]
[ 0. 0. 0. 63.91790302 0.
0. ]
[ 0. 0. ... |
mp-936 | Hg4Pt | 10 | 229 | 261.144049 | Full Formula (Hg8 Pt2)
Reduced Formula: Hg4Pt
abc : 6.391852 6.391852 6.391852
angles: 90.000000 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- ---- ---- ----
0 Hg 0.75 0.75 0.25
1 Hg 0.75 0.75 0.75
2 Hg 0.75 0.25 0.25
3 Hg 0.25 0.75 0.25
4 Hg 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... | Hg8 Pt2
1.0
6.391852 0.000000 0.000000
0.000000 6.391852 0.000000
0.000000 0.000000 6.391852
Hg Pt
8 2
direct
0.750000 0.750000 0.250000 Hg
0.750000 0.750000 0.750000 Hg
0.750000 0.250000 0.250000 Hg
0.250000 0.750000 0.250000 Hg
0.250000 0.250000 0.750000 Hg
0.250000 0.250000 0.250000 Hg
0.250000 0.750000 0.750000 Hg
... | 1.368011 | 24.46294 | 27.809496 | 31.156052 | 59.048008 | 59.048008 | 59.048008 | 0.29647 | [[ 0.02400893 -0.0091821 -0.00918178 0. 0. 0. ]
[-0.0091821 0.02400945 -0.00918205 0. 0. 0. ]
[-0.00918178 -0.00918205 0.02400885 0. 0. 0. ]
[ 0. 0. 0. 0.02387557 0. 0. ]
[ 0. 0. ... | [[79.13409345 49.00509532 49.00523276 0. 0. 0. ]
[49.00509532 79.13286112 49.00509534 0. 0. 0. ]
[49.00523276 49.00509534 79.13426821 0. 0. 0. ]
[ 0. 0. 0. 41.88382517 0. 0. ]
[ 0. 0. ... | [[79.13409345 49.00509532 49.00523276 0. 0. 0. ]
[49.00509532 79.13286112 49.00509534 0. 0. 0. ]
[49.00523276 49.00509534 79.13426821 0. 0. 0. ]
[ 0. 0. 0. 41.88382517 0. 0. ]
[ 0. 0. ... |
mp-938 | GeTe | 2 | 160 | 56.231272 | Full Formula (Ge1 Te1)
Reduced Formula: GeTe
abc : 4.375422 4.375422 4.375422
angles: 57.795015 57.795023 57.795015
Sites (2)
# SP a b c
--- ---- -------- -------- --------
0 Ge 0.995111 0.995111 0.995111
1 Te 0.525889 0.525889 0.525889 | #\#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... | Ge1 Te1
1.0
2.114398 -1.220748 3.630897
0.000000 2.441496 3.630897
-2.114398 -1.220748 3.630897
Ge Te
1 1
direct
0.995111 0.995111 0.995111 Ge
0.525889 0.525889 0.525889 Te | 2.495861 | 19.802486 | 24.28103 | 28.759573 | 26.471738 | 29.572297 | 32.672856 | 0.17768 | [[ 0.01861554 -0.00322962 -0.00430011 0.00367351 0.00157612 0.01507338]
[-0.00322962 0.01111947 -0.00017253 -0.00073914 -0.00287844 -0.0056007 ]
[-0.00430011 -0.00017253 0.02344563 0.00810632 0.01611875 -0.00332759]
[ 0.00367351 -0.00073914 0.00810632 0.06959987 -0.00408253 0.00182616]
[ 0.00157612 -0.002... | [[ 77.29820949 11.14892169 14.61692763 -5.24232872 -2.22990467
-21.05129815]
[ 11.14892169 97.63878751 1.65234665 0.24124217 2.99149711
7.25099747]
[ 14.61692763 1.65234665 64.28231105 -9.64629535 -21.61026248
5.25107155]
[ -5.24232872 0.24124217 -9.64629535 16.04686366 4.44087991
-... | [[ 85.7974 14.5103 15.1681 17.7062 0. 0. ]
[ 14.5103 86.5569 15.1864 -15.9805 0. 0. ]
[ 15.1681 15.1864 31.9718 1.2943 0. 0. ]
[ 17.7062 -15.9805 1.2943 27.5588 0. 0. ]
[ 0. 0. 0. 0. 27.5435 16.9262]
[ 0. 0. 0. 0. ... |
mp-94 | Cd | 2 | 194 | 45.915955 | Full Formula (Cd2)
Reduced Formula: Cd
abc : 3.040263 3.040263 5.736020
angles: 90.000000 90.000000 120.000008
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Cd 0.333333 0.666667 0.25
1 Cd 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... | Cd2
1.0
3.040263 0.000000 0.000000
-1.520132 2.632945 0.000000
0.000000 0.000000 5.736020
Cd
2
direct
0.333333 0.666667 0.250000 Cd
0.666667 0.333333 0.750000 Cd | 1.023752 | 15.026008 | 16.304724 | 17.583441 | 38.577829 | 41.909983 | 45.242137 | 0.327809 | [[ 1.43944278e-02 -3.18663376e-03 -7.42131009e-03 0.00000000e+00
0.00000000e+00 1.06210022e-05]
[-3.18663376e-03 1.43063000e-02 -7.07921368e-03 0.00000000e+00
0.00000000e+00 4.53723410e-05]
[-7.42131009e-03 -7.07921368e-03 3.25952121e-02 0.00000000e+00
0.00000000e+00 -8.94659780e-05]
[ 0.00000000e+00... | [[ 9.17303830e+01 3.44717217e+01 2.83720289e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 3.44717217e+01 9.12702668e+01 2.76710388e+01 0.00000000e+00
0.00000000e+00 -4.11159767e-02]
[ 2.83720289e+01 2.76710388e+01 4.31490057e+01 0.00000000e+00
0.00000000e+00 4.66181083e-02]
[ 0.00000000e+00... | [[ 9.17303830e+01 3.44717217e+01 2.83720289e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 3.44717217e+01 9.12702668e+01 2.76710388e+01 0.00000000e+00
0.00000000e+00 -4.11159767e-02]
[ 2.83720289e+01 2.76710388e+01 4.31490057e+01 0.00000000e+00
0.00000000e+00 4.66181083e-02]
[ 0.00000000e+00... |
mp-9459 | Y4C5 | 18 | 55 | 291.736475 | Full Formula (Y8 C10)
Reduced Formula: Y4C5
abc : 3.681586 6.608339 11.991223
angles: 90.000000 90.000000 90.000000
Sites (18)
# SP a b c
--- ---- --- -------- --------
0 Y 0 0.256249 0.542802
1 Y 0 0.743751 0.457198
2 Y 0 0.756249 0.957198
3 Y ... | #\#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 C10
1.0
3.681586 0.000000 0.000000
0.000000 6.608339 0.000000
0.000000 0.000000 11.991223
Y C
8 10
direct
0.000000 0.256249 0.542802 Y
0.000000 0.743751 0.457198 Y
0.000000 0.756249 0.957198 Y
0.000000 0.243751 0.042802 Y
0.500000 0.106856 0.804266 Y
0.500000 0.893144 0.195734 Y
0.500000 0.606856 0.695734 Y
0.500000... | 0.760154 | 48.120031 | 51.701248 | 55.282465 | 100.015486 | 100.812006 | 101.608525 | 0.281012 | [[ 6.79572229e-03 -1.21842144e-03 -2.01533991e-03 0.00000000e+00
0.00000000e+00 -1.27618543e-06]
[-1.21842144e-03 4.34040763e-03 -5.29936280e-04 0.00000000e+00
0.00000000e+00 4.54618148e-06]
[-2.01533991e-03 -5.29936280e-04 6.38971697e-03 0.00000000e+00
0.00000000e+00 -5.55059964e-07]
[ 0.00000000e+00... | [[ 1.75031861e+02 5.64460602e+01 5.98870829e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.64460602e+01 2.50953252e+02 3.86162978e+01 0.00000000e+00
0.00000000e+00 -3.14000800e-02]
[ 5.98870829e+01 3.86162978e+01 1.78592731e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... | [[ 1.78592731e+02 5.98870829e+01 3.86162978e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.98870829e+01 1.75031861e+02 5.64460602e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 3.86162978e+01 5.64460602e+01 2.50953252e+02 -3.14000800e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... |
mp-949 | CoPt | 2 | 123 | 27.144813 | Full Formula (Co1 Pt1)
Reduced Formula: CoPt
abc : 2.700284 2.700284 3.722785
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Co 0 0 0
1 Pt 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... | Co1 Pt1
1.0
2.700284 0.000000 0.000000
0.000000 2.700284 0.000000
0.000000 0.000000 3.722785
Co Pt
1 1
direct
0.000000 0.000000 0.000000 Co
0.500000 0.500000 0.500000 Pt | 0.55057 | 102.397891 | 107.999066 | 113.600241 | 215.515574 | 215.90012 | 216.284667 | 0.285631 | [[ 0.00308138 -0.00010185 -0.00156525 0. 0. 0. ]
[-0.00010185 0.00308138 -0.00156525 0. 0. 0. ]
[-0.00156525 -0.00156525 0.00494198 0. 0. 0. ]
[ 0. 0. 0. 0.00759391 0. 0. ]
[ 0. 0. ... | [[408.5798424 94.43371281 159.31691605 0. 0.
0. ]
[ 94.43371281 408.57963251 159.31699897 0. 0.
0. ]
[159.31691605 159.31699897 303.26726772 0. 0.
0. ]
[ 0. 0. 0. 131.68444373 0.
0. ]
[ 0. 0. ... | [[408.5798424 94.43371281 159.31691605 0. 0.
0. ]
[ 94.43371281 408.57963251 159.31699897 0. 0.
0. ]
[159.31691605 159.31699897 303.26726772 0. 0.
0. ]
[ 0. 0. 0. 131.68444373 0.
0. ]
[ 0. 0. ... |
mp-95 | Sr | 2 | 229 | 107.690974 | Full Formula (Sr2)
Reduced Formula: Sr
abc : 4.757657 4.757657 4.757657
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sr 0 0 0
1 Sr 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... | Sr2
1.0
4.757657 0.000000 0.000000
0.000000 4.757657 0.000000
0.000000 0.000000 4.757657
Sr
2
direct
0.000000 0.000000 0.000000 Sr
0.500000 0.500000 0.500000 Sr | 8.702322 | 3.332561 | 6.232662 | 9.132764 | 11.543947 | 11.543947 | 11.543947 | 0.27122 | [[ 0.22443876 -0.09778704 -0.09778041 0. 0. 0. ]
[-0.09778704 0.22443734 -0.09777823 0. 0. 0. ]
[-0.09778041 -0.09777823 0.22444073 0. 0. 0. ]
[ 0. 0. 0. 0.07048819 0. 0. ]
[ 0. 0. ... | [[13.61317394 10.50973548 10.50934463 0. 0. 0. ]
[10.50973548 13.61313819 10.50929894 0. 0. 0. ]
[10.50934463 10.50929894 13.61245172 0. 0. 0. ]
[ 0. 0. 0. 14.18677338 0. 0. ]
[ 0. 0. ... | [[13.61317394 10.50973548 10.50934463 0. 0. 0. ]
[10.50973548 13.61313819 10.50929894 0. 0. 0. ]
[10.50934463 10.50929894 13.61245172 0. 0. 0. ]
[ 0. 0. 0. 14.18677338 0. 0. ]
[ 0. 0. ... |
mp-952 | MoPt2 | 6 | 71 | 92.913793 | Full Formula (Mo2 Pt4)
Reduced Formula: MoPt2
abc : 2.789271 3.975721 8.378640
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Mo 0 0 0
1 Mo 0.5 0.5 0.5
2 Pt 0.5 0.5 0.163232
3 Pt 0.5 0.5 0.836768
4 Pt 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... | Mo2 Pt4
1.0
2.789271 0.000000 0.000000
0.000000 3.975721 0.000000
0.000000 0.000000 8.378640
Mo Pt
2 4
direct
0.000000 0.000000 0.000000 Mo
0.500000 0.500000 0.500000 Mo
0.500000 0.500000 0.163232 Pt
0.500000 0.500000 0.836768 Pt
0.000000 0.000000 0.663232 Pt
0.000000 0.000000 0.336768 Pt | 0.451757 | 130.840338 | 136.734375 | 142.628412 | 271.357641 | 271.531562 | 271.705483 | 0.284405 | [[ 0.00374667 -0.00120363 -0.00143953 0. 0. 0. ]
[-0.00120363 0.00259781 -0.00012293 0. 0. 0. ]
[-0.00143953 -0.00012293 0.00287287 0. 0. 0. ]
[ 0. 0. 0. 0.01067063 0. 0. ]
[ 0. 0. ... | [[415.30045066 202.67655037 216.7701942 0. 0.
0. ]
[202.67655037 484.631297 122.2941632 0. 0.
0. ]
[216.7701942 122.2941632 461.9357858 0. 0.
0. ]
[ 0. 0. 0. 93.71518547 0.
0. ]
[ 0. 0. ... | [[461.9357858 216.7701942 122.2941632 0. 0.
0. ]
[216.7701942 415.30045066 202.67655037 0. 0.
0. ]
[122.2941632 202.67655037 484.631297 0. 0.
0. ]
[ 0. 0. 0. 177.27746822 0.
0. ]
[ 0. 0. ... |
mp-953 | NbZn3 | 4 | 221 | 61.532207 | Full Formula (Nb1 Zn3)
Reduced Formula: NbZn3
abc : 3.947912 3.947912 3.947912
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Nb 0 0 0
1 Zn 0.5 0 0.5
2 Zn 0 0.5 0.5
3 Zn 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... | Nb1 Zn3
1.0
3.947912 0.000000 0.000000
0.000000 3.947912 0.000000
0.000000 0.000000 3.947912
Nb Zn
1 3
direct
0.000000 0.000000 0.000000 Nb
0.500000 0.000000 0.500000 Zn
0.000000 0.500000 0.500000 Zn
0.500000 0.500000 0.000000 Zn | 0.394923 | 68.770622 | 71.486529 | 74.202436 | 118.984497 | 118.984497 | 118.984497 | 0.24972 | [[ 0.00747813 -0.00233829 -0.00233839 0. 0. 0. ]
[-0.00233829 0.00747826 -0.00233832 0. 0. 0. ]
[-0.00233839 -0.00233832 0.00747807 0. 0. 0. ]
[ 0. 0. 0. 0.01114649 0. 0. ]
[ 0. 0. ... | [[186.89833287 85.0264984 85.03002208 0. 0.
0. ]
[ 85.0264984 186.89347129 85.02757863 0. 0.
0. ]
[ 85.03002208 85.02757863 186.90047137 0. 0.
0. ]
[ 0. 0. 0. 89.7143357 0.
0. ]
[ 0. 0. ... | [[186.89833287 85.0264984 85.03002208 0. 0.
0. ]
[ 85.0264984 186.89347129 85.02757863 0. 0.
0. ]
[ 85.03002208 85.02757863 186.90047137 0. 0.
0. ]
[ 0. 0. 0. 89.7143357 0.
0. ]
[ 0. 0. ... |
mp-9550 | ScMnSi | 9 | 189 | 141.305662 | Full Formula (Sc3 Mn3 Si3)
Reduced Formula: ScMnSi
abc : 6.528538 6.528538 3.828221
angles: 90.000000 90.000000 119.999999
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Sc 0.416675 0.416675 0.5
1 Sc 0.583325 0 0.5
2 Sc 0 0.583325 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... | Sc3 Mn3 Si3
1.0
6.528538 0.000000 0.000000
-3.264269 5.653880 0.000000
0.000000 0.000000 3.828221
Sc Mn Si
3 3 3
direct
0.416675 0.416675 0.500000 Sc
0.583325 0.000000 0.500000 Sc
0.000000 0.583325 0.500000 Sc
0.000000 0.229762 0.000000 Mn
0.229762 0.000000 0.000000 Mn
0.770238 0.770238 0.000000 Mn
0.000000 0.000000 0.... | 0.804993 | 69.415935 | 74.842719 | 80.269502 | 116.591247 | 117.944578 | 119.297909 | 0.238115 | [[ 5.87199316e-03 -2.39337230e-04 -3.39854160e-03 0.00000000e+00
0.00000000e+00 1.08307262e-06]
[-2.39337230e-04 5.82094712e-03 -3.43244116e-03 0.00000000e+00
0.00000000e+00 1.09387598e-06]
[-3.39854160e-03 -3.43244116e-03 1.10246729e-02 0.00000000e+00
0.00000000e+00 -3.51342510e-06]
[ 0.00000000e+00... | [[2.23707977e+02 6.10756400e+01 8.79771593e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[6.10756400e+01 2.27099666e+02 8.95332091e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[8.79771593e+01 8.95332091e+01 1.45701520e+02 0.00000000e+00
0.00000000e+00 2.54178583e-02]
[0.00000000e+00 0.00000000e+00 0.0... | [[2.23707977e+02 6.10756400e+01 8.79771593e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[6.10756400e+01 2.27099666e+02 8.95332091e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[8.79771593e+01 8.95332091e+01 1.45701520e+02 0.00000000e+00
0.00000000e+00 2.54178583e-02]
[0.00000000e+00 0.00000000e+00 0.0... |
mp-9563 | Li2Sb | 18 | 190 | 357.979183 | Full Formula (Li12 Sb6)
Reduced Formula: Li2Sb
abc : 7.968348 7.968348 6.510143
angles: 90.000000 90.000000 119.999993
Sites (18)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.292431 0.292431 0
1 Li 0.707569 1 0.5
2 Li 1 0.707569 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... | Li12 Sb6
1.0
7.968348 0.000000 0.000000
-3.984173 6.900792 0.000000
0.000000 0.000000 6.510143
Li Sb
12 6
direct
0.292431 0.292431 0.000000 Li
0.707569 1.000000 0.500000 Li
1.000000 0.707569 0.500000 Li
1.000000 0.707569 0.000000 Li
0.707569 1.000000 0.000000 Li
0.292431 0.292431 0.500000 Li
0.636017 0.628692 0.750000 ... | 1.244305 | 20.831365 | 23.419872 | 26.00838 | 31.887848 | 31.915021 | 31.942194 | 0.2052 | [[ 0.01326742 -0.00269496 -0.00041996 0. 0. 0. ]
[-0.00269496 0.01323059 -0.00043607 0. 0. 0. ]
[-0.00041996 -0.00043607 0.01196387 0. 0. 0. ]
[ 0. 0. 0. 0.07586272 0. 0. ]
[ 0. 0. ... | [[78.75992817 16.15327555 3.35339898 0. 0. 0. ]
[16.15327555 78.98625733 3.44595948 0. 0. 0. ]
[ 3.35339898 3.44595948 83.82829145 0. 0. 0. ]
[ 0. 0. 0. 13.18170422 0. 0. ]
[ 0. 0. ... | [[78.75992817 16.15327555 3.35339898 0. 0. 0. ]
[16.15327555 78.98625733 3.44595948 0. 0. 0. ]
[ 3.35339898 3.44595948 83.82829145 0. 0. 0. ]
[ 0. 0. 0. 13.18170422 0. 0. ]
[ 0. 0. ... |
mp-9575 | LiBeSb | 6 | 186 | 102.364236 | Full Formula (Li2 Be2 Sb2)
Reduced Formula: LiBeSb
abc : 4.173327 4.173327 6.786609
angles: 90.000000 90.000000 120.000007
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0.152662
1 Li 0 0 0.652662
2 Be 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... | Li2 Be2 Sb2
1.0
4.173327 0.000000 0.000000
-2.086664 3.614207 0.000000
0.000000 0.000000 6.786609
Li Be Sb
2 2 2
direct
0.000000 0.000000 0.152662 Li
0.000000 0.000000 0.652662 Li
0.333333 0.666667 0.007262 Be
0.666667 0.333333 0.507262 Be
0.333333 0.666667 0.390075 Sb
0.666667 0.333333 0.890075 Sb | 0.037291 | 47.040306 | 47.196095 | 47.351884 | 56.516315 | 56.634223 | 56.752131 | 0.173908 | [[ 0.0084598 -0.00186261 -0.00102768 0. 0. 0. ]
[-0.00186261 0.00846431 -0.00105233 0. 0. 0. ]
[-0.00102768 -0.00105233 0.00865515 0. 0. 0. ]
[ 0. 0. 0. 0.02290379 0. 0. ]
[ 0. 0. ... | [[127.16340325 30.31842678 18.78517201 0. 0.
0. ]
[ 30.31842678 127.18490428 19.06357621 0. 0.
0. ]
[ 18.78517201 19.06357621 120.08652214 0. 0.
0. ]
[ 0. 0. 0. 43.66089826 0.
0. ]
[ 0. 0. ... | [[127.16340325 30.31842678 18.78517201 0. 0.
0. ]
[ 30.31842678 127.18490428 19.06357621 0. 0.
0. ]
[ 18.78517201 19.06357621 120.08652214 0. 0.
0. ]
[ 0. 0. 0. 43.66089826 0.
0. ]
[ 0. 0. ... |
mp-9577 | Ca3(AlSi)2 | 14 | 71 | 343.902239 | Full Formula (Ca6 Al4 Si4)
Reduced Formula: Ca3(AlSi)2
abc : 4.087584 4.539106 18.535233
angles: 90.000000 90.000000 90.000000
Sites (14)
# SP a b c
--- ---- --- --- --------
0 Ca 0.5 0 0
1 Ca 0 0 0.813499
2 Ca 0 0 0.186501
3 Ca 0 0.5 0.5
4 ... | #\#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 Al4 Si4
1.0
4.087584 0.000000 0.000000
0.000000 4.539106 0.000000
0.000000 0.000000 18.535233
Ca Al Si
6 4 4
direct
0.500000 0.000000 0.000000 Ca
0.000000 0.000000 0.813499 Ca
0.000000 0.000000 0.186501 Ca
0.000000 0.500000 0.500000 Ca
0.500000 0.500000 0.313499 Ca
0.500000 0.500000 0.686501 Ca
0.000000 0.500000 0.... | 0.279722 | 34.570422 | 35.341009 | 36.111596 | 48.365218 | 49.739229 | 51.11324 | 0.212766 | [[ 0.0148897 -0.00278855 -0.00187507 0. 0. 0. ]
[-0.00278855 0.00990266 -0.00160573 0. 0. 0. ]
[-0.00187507 -0.00160573 0.00842234 0. 0. 0. ]
[ 0. 0. 0. 0.02749089 0. 0. ]
[ 0. 0. ... | [[ 74.39982444 24.39049689 21.2137406 0. 0.
0. ]
[ 24.39049689 112.20031139 26.82118883 0. 0.
0. ]
[ 21.2137406 26.82118883 128.56817453 0. 0.
0. ]
[ 0. 0. 0. 36.37569022 0.
0. ]
[ 0. 0. ... | [[128.56817453 21.2137406 26.82118883 0. 0.
0. ]
[ 21.2137406 74.39982444 24.39049689 0. 0.
0. ]
[ 26.82118883 24.39049689 112.20031139 0. 0.
0. ]
[ 0. 0. 0. 27.18987258 0.
0. ]
[ 0. 0. ... |
mp-971 | K2O | 12 | 225 | 272.740979 | Full Formula (K8 O4)
Reduced Formula: K2O
abc : 6.485102 6.485102 6.485102
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 K 0.75 0.25 0.25
1 K 0.25 0.75 0.75
2 K 0.75 0.75 0.75
3 K 0.25 0.25 0.25
4 K 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... | K8 O4
1.0
6.485102 0.000000 0.000000
0.000000 6.485102 0.000000
0.000000 0.000000 6.485102
K O
8 4
direct
0.750000 0.250000 0.250000 K
0.250000 0.750000 0.750000 K
0.750000 0.750000 0.750000 K
0.250000 0.250000 0.250000 K
0.250000 0.250000 0.750000 K
0.750000 0.750000 0.250000 K
0.250000 0.750000 0.250000 K
0.750000 0.... | 2.333 | 9.968 | 12.294 | 14.619 | 27.264 | 27.264 | 27.264 | 0.304 | [[ 1.69270999e-02 -2.34465587e-03 -2.34814682e-03 0.00000000e+00
0.00000000e+00 3.45211546e-06]
[-2.34465587e-03 1.69225766e-02 -2.35022027e-03 0.00000000e+00
0.00000000e+00 3.45025407e-06]
[-2.34814682e-03 -2.35022027e-03 1.69152305e-02 0.00000000e+00
0.00000000e+00 3.44719621e-06]
[ 0.00000000e+00... | [[ 6.1838e+01 9.9520e+00 9.9670e+00 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 9.9520e+00 6.1857e+01 9.9760e+00 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 9.9670e+00 9.9760e+00 6.1888e+01 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 0.0000e+00 0.0000e+00 0.0000e+00 7.0560e+00 0.0000e+00 0.0000e+00]
[ 0.0000e+00 0.000... | [[ 6.1838e+01 9.9520e+00 9.9670e+00 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 9.9520e+00 6.1857e+01 9.9760e+00 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 9.9670e+00 9.9760e+00 6.1888e+01 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 0.0000e+00 0.0000e+00 0.0000e+00 7.0560e+00 0.0000e+00 0.0000e+00]
[ 0.0000e+00 0.000... |
mp-981 | SrF2 | 12 | 225 | 201.458848 | Full Formula (Sr4 F8)
Reduced Formula: SrF2
abc : 5.862220 5.862220 5.862220
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Sr 0 0 0
1 Sr 0 0.5 0.5
2 Sr 0.5 0 0.5
3 Sr 0.5 0.5 0
4 F 0.75 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... | Sr4 F8
1.0
5.862220 0.000000 0.000000
0.000000 5.862220 0.000000
0.000000 0.000000 5.862220
Sr F
4 8
direct
0.000000 0.000000 0.000000 Sr
0.000000 0.500000 0.500000 Sr
0.500000 0.000000 0.500000 Sr
0.500000 0.500000 0.000000 Sr
0.750000 0.250000 0.250000 F
0.250000 0.750000 0.750000 F
0.750000 0.750000 0.750000 F
0.250... | 0.0946 | 31.821185 | 32.122214 | 32.423242 | 65.024742 | 65.024742 | 65.024742 | 0.287922 | [[ 0.01048396 -0.00267874 -0.00267861 0. 0. 0. ]
[-0.00267874 0.0104834 -0.00267879 0. 0. 0. ]
[-0.00267861 -0.00267879 0.01048366 0. 0. 0. ]
[ 0. 0. 0. 0.0348254 0. 0. ]
[ 0. 0. ... | [[115.6703035 39.70026634 39.69830441 0. 0.
0. ]
[ 39.70026634 115.67797834 39.70158187 0. 0.
0. ]
[ 39.69830441 39.70158187 115.67409024 0. 0.
0. ]
[ 0. 0. 0. 28.7146749 0.
0. ]
[ 0. 0. ... | [[115.6703035 39.70026634 39.69830441 0. 0.
0. ]
[ 39.70026634 115.67797834 39.70158187 0. 0.
0. ]
[ 39.69830441 39.70158187 115.67409024 0. 0.
0. ]
[ 0. 0. 0. 28.7146749 0.
0. ]
[ 0. 0. ... |
mp-9835 | CoSb2 | 6 | 58 | 122.768468 | Full Formula (Co2 Sb4)
Reduced Formula: CoSb2
abc : 3.399330 5.624503 6.421098
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- -------
0 Co 0 0 0
1 Co 0.5 0.5 0.5
2 Sb 0 0.201114 0.35682
3 Sb 0 0.7988... | #\#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... | Co2 Sb4
1.0
3.399330 0.000000 0.000000
0.000000 5.624503 0.000000
0.000000 0.000000 6.421098
Co Sb
2 4
direct
0.000000 0.000000 0.000000 Co
0.500000 0.500000 0.500000 Co
0.000000 0.201114 0.356820 Sb
0.000000 0.798886 0.643180 Sb
0.500000 0.701114 0.143180 Sb
0.500000 0.298886 0.856820 Sb | 1.117953 | 57.126449 | 63.305435 | 69.484421 | 96.544055 | 98.297313 | 100.050571 | 0.2349 | [[ 0.00867037 -0.00100356 -0.00563595 0. 0. 0. ]
[-0.00100356 0.00464104 -0.00058172 0. 0. 0. ]
[-0.00563595 -0.00058172 0.01148901 0. 0. 0. ]
[ 0. 0. 0. 0.02244786 0. 0. ]
[ 0. 0. ... | [[180.32966169 50.40143135 91.01299163 0. 0.
0. ]
[ 50.40143135 230.93196373 36.41723696 0. 0.
0. ]
[ 91.01299163 36.41723696 133.53019164 0. 0.
0. ]
[ 0. 0. 0. 44.54767989 0.
0. ]
[ 0. 0. ... | [[133.53019164 91.01299163 36.41723696 0. 0.
0. ]
[ 91.01299163 180.32966169 50.40143135 0. 0.
0. ]
[ 36.41723696 50.40143135 230.93196373 0. 0.
0. ]
[ 0. 0. 0. 99.3836133 0.
0. ]
[ 0. 0. ... |
mp-984 | BN | 4 | 194 | 43.22381 | Full Formula (B2 N2)
Reduced Formula: BN
abc : 2.512069 2.512070 7.909136
angles: 90.000000 90.000000 120.000005
Sites (4)
# SP a b c
--- ---- -------- -------- ----
0 B 0.333333 0.666667 0.25
1 B 0.666667 0.333333 0.75
2 N 0.333333 0.666667 0.75
3 N ... | #\#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... | B2 N2
1.0
2.512069 0.000000 0.000000
-1.256035 2.175516 0.000000
0.000000 0.000000 7.909136
B N
2 2
direct
0.333333 0.666667 0.250000 B
0.666667 0.333333 0.750000 B
0.333333 0.666667 0.750000 N
0.666667 0.333333 0.250000 N | 217.148741 | 3.991397 | 74.5215 | 145.051603 | 4.840195 | 102.717241 | 200.594287 | 0.207891 | [[ 1.43354359e-03 -3.19726786e-04 -2.55521095e-04 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-3.19726786e-04 1.43410062e-03 -2.40026837e-04 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-2.55521095e-04 -2.40026837e-04 2.05366136e-01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... | [[734.32399735 163.89947206 1.10522381 0. 0.
0. ]
[163.89947206 734.019567 1.06183119 0. 0.
0. ]
[ 1.10522381 1.06183119 4.87196817 0. 0.
0. ]
[ 0. 0. 0. 2.07251138 0.
0. ]
[ 0. 0. ... | [[734.32399735 163.89947206 1.10522381 0. 0.
0. ]
[163.89947206 734.019567 1.06183119 0. 0.
0. ]
[ 1.10522381 1.06183119 4.87196817 0. 0.
0. ]
[ 0. 0. 0. 2.07251138 0.
0. ]
[ 0. 0. ... |
mp-988 | Si3N4 | 14 | 176 | 148.61779 | Full Formula (Si6 N8)
Reduced Formula: Si3N4
abc : 7.659835 7.659836 2.924835
angles: 90.000000 90.000000 120.000002
Sites (14)
# SP a b c
--- ---- -------- -------- ----
0 Si 0.174871 0.768785 0.25
1 Si 0.768785 0.593913 0.75
2 Si 0.406087 0.174871 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... | Si6 N8
1.0
7.659835 0.000000 0.000000
-3.829918 6.633612 0.000000
0.000000 0.000000 2.924835
Si N
6 8
direct
0.174871 0.768785 0.250000 Si
0.768785 0.593913 0.750000 Si
0.406087 0.174871 0.750000 Si
0.593913 0.825129 0.250000 Si
0.231215 0.406087 0.250000 Si
0.825129 0.231215 0.750000 Si
0.333333 0.666667 0.250000 N
0.... | 0.375683 | 116.14097 | 120.484069 | 124.827169 | 234.245064 | 234.447965 | 234.650865 | 0.280626 | [[ 3.15651283e-03 -1.30890377e-03 -3.67545571e-04 0.00000000e+00
0.00000000e+00 8.94575749e-06]
[-1.30890377e-03 3.15151566e-03 -3.66435970e-04 0.00000000e+00
0.00000000e+00 -7.88336720e-06]
[-3.67545571e-04 -3.66435970e-04 2.04677551e-03 0.00000000e+00
0.00000000e+00 1.31853978e-06]
[ 0.00000000e+00... | [[ 4.03533854e+02 1.79764777e+02 1.04647384e+02 0.00000000e+00
0.00000000e+00 -2.58679851e-01]
[ 1.79764777e+02 4.04134911e+02 1.04633412e+02 0.00000000e+00
0.00000000e+00 1.59802824e-01]
[ 1.04647384e+02 1.04633412e+02 5.26097875e+02 0.00000000e+00
0.00000000e+00 -8.93400100e-02]
[ 0.00000000e+00... | [[ 4.03533854e+02 1.79764777e+02 1.04647384e+02 0.00000000e+00
0.00000000e+00 -2.58679851e-01]
[ 1.79764777e+02 4.04134911e+02 1.04633412e+02 0.00000000e+00
0.00000000e+00 1.59802824e-01]
[ 1.04647384e+02 1.04633412e+02 5.26097875e+02 0.00000000e+00
0.00000000e+00 -8.93400100e-02]
[ 0.00000000e+00... |
mp-9902 | Sc2CoSi2 | 20 | 12 | 323.614059 | Full Formula (Sc8 Co4 Si8)
Reduced Formula: Sc2CoSi2
abc : 16.574974 3.956844 9.439834
angles: 90.000000 148.485763 90.000000
Sites (20)
# SP a b c
--- ---- -------- --- --------
0 Sc 0.184049 0.5 0.262474
1 Sc 0.999755 0.5 0.327806
2 Sc 0.815951 0.5 0.737526... | #\#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 Co4 Si8
1.0
8.663795 0.000000 -14.130408
0.000000 3.956844 0.000000
0.000078 0.000000 9.439834
Sc Co Si
8 4 8
direct
0.184049 0.500000 0.262474 Sc
0.999755 0.500000 0.327806 Sc
0.815951 0.500000 0.737526 Sc
0.000245 0.500000 0.672194 Sc
0.684049 0.000000 0.262474 Sc
0.499755 0.000000 0.327806 Sc
0.315951 0.000000 0... | 0.05291 | 77.039231 | 77.430471 | 77.821711 | 122.400773 | 122.53083 | 122.660888 | 0.239012 | [[ 5.56356805e-03 -1.61893789e-03 -1.15712179e-03 -4.66910292e-06
4.20033402e-05 2.45941139e-07]
[-1.61893789e-03 5.66305777e-03 -1.55938638e-03 -3.69799932e-06
-3.15432824e-04 1.94789059e-07]
[-1.15712179e-03 -1.55938638e-03 5.61414936e-03 -4.80555824e-06
5.47081246e-04 2.53128810e-07]
[-4.66910292e-06... | [[ 2.17178530e+02 8.05256576e+01 6.72829512e+01 1.38150363e-01
-1.57791947e+00 -1.14327284e-06]
[ 8.05256576e+01 2.21140308e+02 7.78429045e+01 1.32594982e-01
1.82810510e+00 -1.09729890e-06]
[ 6.72829512e+01 7.78429045e+01 2.14326127e+02 1.37655625e-01
-7.34167991e+00 -1.13917860e-06]
[ 1.38150363e-01... | [[ 2.17178478e+02 8.05256879e+01 6.72828558e+01 1.38150363e-01
-1.57788196e+00 0.00000000e+00]
[ 8.05256879e+01 2.21140308e+02 7.78428742e+01 1.32594982e-01
1.82808289e+00 0.00000000e+00]
[ 6.72828558e+01 7.78428742e+01 2.14326370e+02 1.37655625e-01
-7.34174102e+00 0.00000000e+00]
[ 1.38150363e-01... |
mp-9916 | NbCrSi | 9 | 189 | 127.381165 | Full Formula (Nb3 Cr3 Si3)
Reduced Formula: NbCrSi
abc : 6.651473 6.651474 3.324596
angles: 90.000000 90.000000 120.000002
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Nb 0 0.595219 0.5
1 Nb 0.595219 0 0.5
2 Nb 0.404781 0.404781 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... | Nb3 Cr3 Si3
1.0
6.651473 0.000000 0.000000
-3.325737 5.760345 0.000000
0.000000 0.000000 3.324596
Nb Cr Si
3 3 3
direct
0.000000 0.595219 0.500000 Nb
0.595219 0.000000 0.500000 Nb
0.404781 0.404781 0.500000 Nb
0.746695 0.746695 0.000000 Cr
0.253305 0.000000 0.000000 Cr
0.000000 0.253305 0.000000 Cr
0.000000 0.000000 0.... | 0.247898 | 116.630955 | 119.484531 | 122.338107 | 212.10225 | 212.444857 | 212.787464 | 0.263184 | [[ 3.63787769e-03 -7.62607827e-04 -1.41349013e-03 0.00000000e+00
0.00000000e+00 -2.47175892e-06]
[-7.62607827e-04 3.62617557e-03 -1.42712464e-03 0.00000000e+00
0.00000000e+00 -1.59085445e-06]
[-1.41349013e-03 -1.42712464e-03 4.65709912e-03 0.00000000e+00
0.00000000e+00 2.68786684e-07]
[ 0.00000000e+00... | [[3.62256288e+02 1.35839493e+02 1.51576233e+02 0.00000000e+00
0.00000000e+00 1.20427777e-01]
[1.35839493e+02 3.64530371e+02 1.52935982e+02 0.00000000e+00
0.00000000e+00 9.83615433e-02]
[1.51576233e+02 1.52935982e+02 3.07597104e+02 0.00000000e+00
0.00000000e+00 6.02022017e-02]
[0.00000000e+00 0.00000000e+00 0.0... | [[3.62256288e+02 1.35839493e+02 1.51576233e+02 0.00000000e+00
0.00000000e+00 1.20427777e-01]
[1.35839493e+02 3.64530371e+02 1.52935982e+02 0.00000000e+00
0.00000000e+00 9.83615433e-02]
[1.51576233e+02 1.52935982e+02 3.07597104e+02 0.00000000e+00
0.00000000e+00 6.02022017e-02]
[0.00000000e+00 0.00000000e+00 0.0... |
mp-9919 | LiZnSb | 6 | 186 | 125.138421 | Full Formula (Li2 Zn2 Sb2)
Reduced Formula: LiZnSb
abc : 4.465922 4.465922 7.244990
angles: 90.000000 90.000000 119.999999
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0.674908
1 Li 0 0 0.174908
2 Zn 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... | Li2 Zn2 Sb2
1.0
4.465922 0.000000 0.000000
-2.232961 3.867602 0.000000
0.000000 0.000000 7.244990
Li Zn Sb
2 2 2
direct
0.000000 0.000000 0.674908 Li
0.000000 0.000000 0.174908 Li
0.333333 0.666667 0.011851 Zn
0.666667 0.333333 0.511851 Zn
0.666667 0.333333 0.894241 Sb
0.333333 0.666667 0.394241 Sb | 0.251302 | 25.331425 | 25.954723 | 26.578022 | 46.401611 | 46.523285 | 46.644959 | 0.264796 | [[ 1.48793295e-02 -6.58640073e-03 -1.66608574e-03 0.00000000e+00
0.00000000e+00 9.84000393e-06]
[-6.58640073e-03 1.49565553e-02 -1.59804431e-03 0.00000000e+00
0.00000000e+00 -2.23449148e-05]
[-1.66608574e-03 -1.59804431e-03 1.14161525e-02 0.00000000e+00
0.00000000e+00 2.38745909e-06]
[ 0.00000000e+00... | [[8.71119737e+01 4.03228342e+01 1.83576466e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[4.03228342e+01 8.65403769e+01 1.79987587e+01 0.00000000e+00
0.00000000e+00 3.47043283e-02]
[1.83576466e+01 1.79987587e+01 9.27938052e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... | [[8.71119737e+01 4.03228342e+01 1.83576466e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[4.03228342e+01 8.65403769e+01 1.79987587e+01 0.00000000e+00
0.00000000e+00 3.47043283e-02]
[1.83576466e+01 1.79987587e+01 9.27938052e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.0... |
mp-9938 | Hf2Si | 12 | 140 | 225.064142 | Full Formula (Hf8 Si4)
Reduced Formula: Hf2Si
abc : 6.583276 6.583276 5.193047
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- ----
0 Hf 0.156903 0.343097 0.5
1 Hf 0.343097 0.843097 0.5
2 Hf 0.343097 0.156903 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 Si4
1.0
6.583276 0.000000 0.000000
0.000000 6.583276 0.000000
0.000000 0.000000 5.193047
Hf Si
8 4
direct
0.156903 0.343097 0.500000 Hf
0.343097 0.843097 0.500000 Hf
0.343097 0.156903 0.000000 Hf
0.156903 0.656903 0.000000 Hf
0.656903 0.843097 0.000000 Hf
0.843097 0.343097 0.000000 Hf
0.843097 0.656903 0.500000 Hf
... | 0.096225 | 98.725429 | 99.675371 | 100.625313 | 141.071325 | 141.071624 | 141.071922 | 0.214064 | [[ 0.00458817 -0.00125663 -0.00096357 0. 0. 0. ]
[-0.00125663 0.00458822 -0.00096358 0. 0. 0. ]
[-0.00096357 -0.00096358 0.00427978 0. 0. 0. ]
[ 0. 0. 0. 0.0085201 0. 0. ]
[ 0. 0. ... | [[258.09907498 87.00625217 77.69878699 0. 0.
0. ]
[ 87.00625217 258.09670277 77.69863402 0. 0.
0. ]
[ 77.69878699 77.69863402 268.6441715 0. 0.
0. ]
[ 0. 0. 0. 117.36956214 0.
0. ]
[ 0. 0. ... | [[258.09907498 87.00625217 77.69878699 0. 0.
0. ]
[ 87.00625217 258.09670277 77.69863402 0. 0.
0. ]
[ 77.69878699 77.69863402 268.6441715 0. 0.
0. ]
[ 0. 0. 0. 117.36956214 0.
0. ]
[ 0. 0. ... |
mp-9961 | Ti2CdC | 8 | 194 | 121.520152 | Full Formula (Ti4 Cd2 C2)
Reduced Formula: Ti2CdC
abc : 3.103427 3.103428 14.569159
angles: 90.000000 90.000000 120.000004
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0.666667 0.333333 0.577356
1 Ti 0.333333 0.666667 0.422644
2 Ti 0.33333... | #\#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 Cd2 C2
1.0
3.103427 0.000000 0.000000
-1.551714 2.687647 0.000000
0.000000 0.000000 14.569159
Ti Cd C
4 2 2
direct
0.666667 0.333333 0.577356 Ti
0.333333 0.666667 0.422644 Ti
0.333333 0.666667 0.077356 Ti
0.666667 0.333333 0.922644 Ti
0.666667 0.333333 0.250000 Cd
0.333333 0.666667 0.750000 Cd
0.000000 0.000000 0.5... | 2.229538 | 43.697362 | 53.329789 | 62.962216 | 110.397752 | 111.788114 | 113.178476 | 0.294196 | [[ 4.45688328e-03 -1.13645816e-03 -7.48837850e-04 0.00000000e+00
0.00000000e+00 5.57470223e-06]
[-1.13645816e-03 4.43513360e-03 -7.53740174e-04 0.00000000e+00
0.00000000e+00 -4.10641651e-06]
[-7.48837850e-04 -7.53740174e-04 5.44421097e-03 0.00000000e+00
0.00000000e+00 -3.24782459e-07]
[ 0.00000000e+00... | [[ 2.50077240e+02 7.16103645e+01 4.43118172e+01 0.00000000e+00
0.00000000e+00 -9.31524750e-02]
[ 7.16103645e+01 2.51411220e+02 4.46572162e+01 0.00000000e+00
0.00000000e+00 5.55744533e-02]
[ 4.43118172e+01 4.46572162e+01 1.95959031e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... | [[ 2.50077240e+02 7.16103645e+01 4.43118172e+01 0.00000000e+00
0.00000000e+00 -9.31524750e-02]
[ 7.16103645e+01 2.51411220e+02 4.46572162e+01 0.00000000e+00
0.00000000e+00 5.55744533e-02]
[ 4.43118172e+01 4.46572162e+01 1.95959031e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00... |
mp-9969 | ScSi | 8 | 63 | 145.392095 | Full Formula (Sc4 Si4)
Reduced Formula: ScSi
abc : 3.996960 9.912602 3.669639
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- -------- ----
0 Sc 0 0.860942 0.25
1 Sc 0 0.139058 0.75
2 Sc 0.5 0.360942 0.25
3 Sc 0.5 0.639058 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
1.0
3.996960 0.000000 0.000000
0.000000 9.912602 0.000000
0.000000 0.000000 3.669639
Sc Si
4 4
direct
0.000000 0.860942 0.250000 Sc
0.000000 0.139058 0.750000 Sc
0.500000 0.360942 0.250000 Sc
0.500000 0.639058 0.750000 Sc
0.500000 0.081183 0.250000 Si
0.500000 0.918817 0.750000 Si
0.000000 0.581183 0.250000 Si
... | 0.635889 | 66.067578 | 70.253182 | 74.438787 | 101.207609 | 101.326807 | 101.446005 | 0.218412 | [[ 0.00718819 -0.00098346 -0.00254295 0. 0. 0. ]
[-0.00098346 0.00447771 -0.00032923 0. 0. 0. ]
[-0.00254295 -0.00032923 0.00592605 0. 0. 0. ]
[ 0. 0. 0. 0.02134332 0. 0. ]
[ 0. 0. ... | [[172.01931871 43.38593006 76.22622409 0. 0.
0. ]
[ 43.38593006 235.18703129 31.6835591 0. 0.
0. ]
[ 76.22622409 31.6835591 203.21626753 0. 0.
0. ]
[ 0. 0. 0. 46.85307362 0.
0. ]
[ 0. 0. ... | [[172.01931871 43.38593006 76.22622409 0. 0.
0. ]
[ 43.38593006 235.18703129 31.6835591 0. 0.
0. ]
[ 76.22622409 31.6835591 203.21626753 0. 0.
0. ]
[ 0. 0. 0. 46.85307362 0.
0. ]
[ 0. 0. ... |
mp-9972 | YSi | 8 | 63 | 174.123748 | Full Formula (Y4 Si4)
Reduced Formula: YSi
abc : 4.286685 10.567902 3.843684
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- -------- ----
0 Y 0 0.859636 0.25
1 Y 0 0.140364 0.75
2 Y 0.5 0.359636 0.25
3 Y 0.5 0.640364 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... | Y4 Si4
1.0
4.286685 0.000000 0.000000
0.000000 10.567902 0.000000
0.000000 0.000000 3.843684
Y Si
4 4
direct
0.000000 0.859636 0.250000 Y
0.000000 0.140364 0.750000 Y
0.500000 0.359636 0.250000 Y
0.500000 0.640364 0.750000 Y
0.500000 0.076077 0.250000 Si
0.500000 0.923923 0.750000 Si
0.000000 0.576077 0.250000 Si
0.000... | 0.454691 | 62.326766 | 65.160458 | 67.994149 | 89.416354 | 89.418161 | 89.419968 | 0.20685 | [[ 0.00774906 -0.00129358 -0.00271813 0. 0. 0. ]
[-0.00129358 0.00534239 -0.00028792 0. 0. 0. ]
[-0.00271813 -0.00028792 0.00669146 0. 0. 0. ]
[ 0. 0. 0. 0.02100174 0. 0. ]
[ 0. 0. ... | [[159.44792355 42.19645555 66.58486073 0. 0.
0. ]
[ 42.19645555 198.78407452 25.69395932 0. 0.
0. ]
[ 66.58486073 25.69395932 177.59716686 0. 0.
0. ]
[ 0. 0. 0. 47.61510414 0.
0. ]
[ 0. 0. ... | [[159.44792355 42.19645555 66.58486073 0. 0.
0. ]
[ 42.19645555 198.78407452 25.69395932 0. 0.
0. ]
[ 66.58486073 25.69395932 177.59716686 0. 0.
0. ]
[ 0. 0. 0. 47.61510414 0.
0. ]
[ 0. 0. ... |
mp-998 | Al2Cu | 12 | 140 | 179.147816 | Full Formula (Al8 Cu4)
Reduced Formula: Al2Cu
abc : 6.070982 6.070982 4.860641
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- ----
0 Al 0.841768 0.341768 0
1 Al 0.658232 0.841768 0
2 Al 0.841768 0.658232 0.5
3 Al ... | #\#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... | Al8 Cu4
1.0
6.070982 0.000000 0.000000
0.000000 6.070982 0.000000
0.000000 0.000000 4.860641
Al Cu
8 4
direct
0.841768 0.341768 0.000000 Al
0.658232 0.841768 0.000000 Al
0.841768 0.658232 0.500000 Al
0.658232 0.158232 0.500000 Al
0.341768 0.841768 0.500000 Al
0.158232 0.341768 0.500000 Al
0.341768 0.158232 0.000000 Al
... | 0.735449 | 37.457129 | 40.211802 | 42.966475 | 99.383115 | 99.384565 | 99.386015 | 0.321738 | [[ 7.45683916e-03 -2.59206108e-03 -1.50035821e-03 1.82284557e-05
2.23090679e-05 1.71658608e-07]
[-2.59206108e-03 7.45684948e-03 -1.50035346e-03 1.96832326e-05
1.97399530e-05 1.66418191e-07]
[-1.50035821e-03 -1.50035346e-03 6.33392825e-03 2.40488033e-05
2.40903074e-05 2.03207267e-07]
[ 1.82284557e-05... | [[ 1.70125103e+02 7.06116049e+01 5.70260068e+01 -1.50428207e-01
-1.68397707e-01 0.00000000e+00]
[ 7.06116049e+01 1.70124761e+02 5.70258406e+01 -1.54187865e-01
-1.61797142e-01 0.00000000e+00]
[ 5.70260068e+01 5.70258406e+01 1.84897369e+02 -1.69632580e-01
-1.75764010e-01 0.00000000e+00]
[-1.50428207e-01... | [[ 1.70125103e+02 7.06116049e+01 5.70260068e+01 -1.50428207e-01
-1.68397707e-01 0.00000000e+00]
[ 7.06116049e+01 1.70124761e+02 5.70258406e+01 -1.54187865e-01
-1.61797142e-01 0.00000000e+00]
[ 5.70260068e+01 5.70258406e+01 1.84897369e+02 -1.69632580e-01
-1.75764010e-01 0.00000000e+00]
[-1.50428207e-01... |
mp-21855 | VCu3Se4 | 8 | 215 | 180.206796 | Full Formula (V1 Cu3 Se4)
Reduced Formula: VCu3Se4
abc : 5.648378 5.648378 5.648378
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 V 0 0 0
1 Cu 0 0.5 0
2 Cu 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 Cu3 Se4
1.0
5.648378 0.000000 0.000000
0.000000 5.648378 0.000000
0.000000 0.000000 5.648378
V Cu Se
1 3 4
direct
0.000000 0.000000 0.000000 V
0.000000 0.500000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.500000 0.000000 0.000000 Cu
0.242028 0.242028 0.242028 Se
0.757972 0.757972 0.242028 Se
0.242028 0.757972 0.7579... | 0.205718 | 20.270037 | 20.687028 | 21.104019 | 35.93866 | 35.93866 | 35.93866 | 0.258523 | [[ 0.01569163 -0.00320839 -0.0032083 0. 0. 0. ]
[-0.00320839 0.01569292 -0.00320834 0. 0. 0. ]
[-0.0032083 -0.00320834 0.0156907 0. 0. 0. ]
[ 0. 0. 0. 0.05702258 0. 0. ]
[ 0. 0. ... | [[71.21241534 18.30120539 18.30304279 0. 0. 0. ]
[18.30120539 71.20639247 18.30194876 0. 0. 0. ]
[18.30304279 18.30194876 71.2167384 0. 0. 0. ]
[ 0. 0. 0. 17.53691137 0. 0. ]
[ 0. 0. ... | [[71.21241534 18.30120539 18.30304279 0. 0. 0. ]
[18.30120539 71.20639247 18.30194876 0. 0. 0. ]
[18.30304279 18.30194876 71.2167384 0. 0. 0. ]
[ 0. 0. 0. 17.53691137 0. 0. ]
[ 0. 0. ... |
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