Datasets:
foundry-ml
/
elastic_tensor_v1-1

Dataset card Data Studio Files
xet
 Community
material_id
stringlengths
4
9
formula
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1
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space_group
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volume
float64
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2.4k
structure
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6.19k
cif
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9.72k
poscar
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4.68k
elastic_anisotropy
float64
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397
G_Reuss
float64
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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
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elastic_tensor_original
stringlengths
306
606
mp-10003
Nb4CoSi
12
124
194.419802
Full Formula (Nb8 Co2 Si2) Reduced Formula: Nb4CoSi abc : 6.221780 6.221780 5.022400 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- -------- -------- ---- 0 Nb 0.152391 0.333153 0.5 1 Nb 0.847609 0.666847 0.5 2 Nb 0.666847 0.152391 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...
Nb8 Co2 Si2 1.0 6.221780 0.000000 0.000000 0.000000 6.221780 0.000000 0.000000 0.000000 5.022400 Nb Co Si 8 2 2 direct 0.152391 0.333153 0.500000 Nb 0.847609 0.666847 0.500000 Nb 0.666847 0.152391 0.500000 Nb 0.333153 0.847609 0.500000 Nb 0.847609 0.333153 0.000000 Nb 0.666847 0.847609 0.000000 Nb 0.333153 0.152391 0.0...
0.030688
96.844535
97.141604
97.438674
194.267623
194.268884
194.270146
0.285701
[[ 4.38529309e-03 -1.60706936e-03 -1.05529927e-03 0.00000000e+00 1.92242440e-06 0.00000000e+00] [-1.60706936e-03 4.38545308e-03 -1.05523872e-03 0.00000000e+00 2.03251103e-06 0.00000000e+00] [-1.05529927e-03 -1.05523872e-03 3.81200668e-03 0.00000000e+00 1.77051360e-06 0.00000000e+00] [ 0.00000000e+00...
[[ 3.11335146e+02 1.44450926e+02 1.26175581e+02 0.00000000e+00 -1.10347467e-01 0.00000000e+00] [ 1.44450926e+02 3.11320432e+02 1.26168858e+02 0.00000000e+00 -1.12160678e-01 0.00000000e+00] [ 1.26175581e+02 1.26168858e+02 3.32185004e+02 0.00000000e+00 -1.07540953e-01 0.00000000e+00] [ 0.00000000e+00...
[[ 3.11335146e+02 1.44450926e+02 1.26175581e+02 0.00000000e+00 -1.10347467e-01 0.00000000e+00] [ 1.44450926e+02 3.11320432e+02 1.26168858e+02 0.00000000e+00 -1.12160678e-01 0.00000000e+00] [ 1.26175581e+02 1.26168858e+02 3.32185004e+02 0.00000000e+00 -1.07540953e-01 0.00000000e+00] [ 0.00000000e+00...
mp-10010
Al(CoSi)2
5
164
61.98732
Full Formula (Al1 Co2 Si2) Reduced Formula: Al(CoSi)2 abc : 3.932782 3.932783 4.627777 angles: 90.000000 90.000000 120.000006 Sites (5) # SP a b c --- ---- -------- -------- -------- 0 Al 0 0 0 1 Co 0.666667 0.333333 0.162667 2 Co 0.333333 ...
#\#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 Co2 Si2 1.0 3.932782 0.000000 0.000000 -1.966392 3.405890 0.000000 0.000000 0.000000 4.627777 Al Co Si 1 2 2 direct 0.000000 0.000000 0.000000 Al 0.666667 0.333333 0.162667 Co 0.333333 0.666667 0.837333 Co 0.333333 0.666667 0.347660 Si 0.666667 0.333333 0.652340 Si
0.26691
93.93965
96.252006
98.564362
173.647763
175.449907
177.25205
0.268105
[[ 3.77154289e-03 -8.44229829e-04 -7.84664494e-04 -1.39448832e-04 1.54885700e-05 2.92736714e-06] [-8.44229829e-04 3.85425600e-03 -7.60763189e-04 1.05395848e-04 1.87337076e-05 4.72766640e-06] [-7.84664494e-04 -7.60763189e-04 2.91230035e-03 -1.60940192e-06 1.01614920e-05 3.18616950e-06] [-1.39448832e-04...
[[ 3.06933574e+02 8.80263496e+01 1.05695672e+02 2.53622023e+00 -5.68262063e-01 -1.88934450e-01] [ 8.80263496e+01 2.98868704e+02 1.01790343e+02 -1.43474154e+00 -6.08260788e-01 -2.26252935e-01] [ 1.05695672e+02 1.01790343e+02 3.98441446e+02 3.50165867e-01 -5.77829367e-01 -2.32358330e-01] [ 2.53622023e+00...
[[ 3.06933574e+02 8.80263496e+01 1.05695672e+02 2.53622023e+00 -5.68262063e-01 -1.88934450e-01] [ 8.80263496e+01 2.98868704e+02 1.01790343e+02 -1.43474154e+00 -6.08260788e-01 -2.26252935e-01] [ 1.05695672e+02 1.01790343e+02 3.98441446e+02 3.50165867e-01 -5.77829367e-01 -2.32358330e-01] [ 2.53622023e+00...
mp-10015
SiOs
2
221
25.952539
Full Formula (Si1 Os1) Reduced Formula: SiOs abc : 2.960692 2.960692 2.960692 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Si 0.5 0.5 0.5 1 Os 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...
Si1 Os1 1.0 2.960692 0.000000 0.000000 0.000000 2.960692 0.000000 0.000000 0.000000 2.960692 Si Os 1 1 direct 0.500000 0.500000 0.500000 Si 0.000000 0.000000 0.000000 Os
0.756489
120.962289
130.112955
139.263621
295.077545
295.077545
295.077545
0.30778
[[ 0.00199594 -0.00043315 -0.00043314 0. 0. 0. ] [-0.00043315 0.00199594 -0.00043315 0. 0. 0. ] [-0.00043314 -0.00043315 0.00199594 0. 0. 0. ] [ 0. 0. 0. 0.01053961 0. 0. ] [ 0. 0. ...
[[569.52912769 157.85174897 157.85140728 0. 0. 0. ] [157.85174897 569.52962952 157.85159594 0. 0. 0. ] [157.85140728 157.85159594 569.5296433 0. 0. 0. ] [ 0. 0. 0. 94.88014743 0. 0. ] [ 0. 0. ...
[[569.52912769 157.85174897 157.85140728 0. 0. 0. ] [157.85174897 569.52962952 157.85159594 0. 0. 0. ] [157.85140728 157.85159594 569.5296433 0. 0. 0. ] [ 0. 0. 0. 94.88014743 0. 0. ] [ 0. 0. ...
mp-10021
Ga
4
63
76.721433
Full Formula (Ga4) Reduced Formula: Ga abc : 2.803229 8.137928 3.363135 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- -------- ---- 0 Ga 0 0.133997 0.25 1 Ga 0 0.866003 0.75 2 Ga 0.5 0.633997 0.25 3 Ga 0.5 0.366003 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...
Ga4 1.0 2.803229 0.000000 0.000000 0.000000 8.137928 0.000000 0.000000 0.000000 3.363135 Ga 4 direct 0.000000 0.133997 0.250000 Ga 0.000000 0.866003 0.750000 Ga 0.500000 0.633997 0.250000 Ga 0.500000 0.366003 0.750000 Ga
2.376805
12.205989
15.101901
17.997812
49.025963
49.13067
49.235377
0.360593
[[ 0.02164714 -0.00520726 -0.00852524 0. 0. 0. ] [-0.00520726 0.01955794 -0.00854749 0. 0. 0. ] [-0.00852524 -0.00854749 0.02375227 0. 0. 0. ] [ 0. 0. 0. 0.05026291 0. 0. ] [ 0. 0. ...
[[69.28798775 34.78750152 37.38770853 0. 0. 0. ] [34.78750152 78.13789941 40.60474945 0. 0. 0. ] [37.38770853 40.60474945 70.13259067 0. 0. 0. ] [ 0. 0. 0. 19.89538424 0. 0. ] [ 0. 0. ...
[[70.13259067 40.60474945 37.38770853 0. 0. 0. ] [40.60474945 78.13789941 34.78750152 0. 0. 0. ] [37.38770853 34.78750152 69.28798775 0. 0. 0. ] [ 0. 0. 0. 30.40947718 0. 0. ] [ 0. 0. ...
mp-10025
SiRu2
12
62
160.300999
Full Formula (Si4 Ru8) Reduced Formula: SiRu2 abc : 4.037706 5.321360 7.460689 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- -------- -------- 0 Si 0.25 0.798239 0.401511 1 Si 0.75 0.201761 0.598489 2 Si 0.25 0.298239 0.098489 ...
#\#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 Ru8 1.0 4.037706 0.000000 0.000000 0.000000 5.321360 0.000000 0.000000 0.000000 7.460689 Si Ru 4 8 direct 0.250000 0.798239 0.401511 Si 0.750000 0.201761 0.598489 Si 0.250000 0.298239 0.098489 Si 0.750000 0.701761 0.901511 Si 0.750000 0.014090 0.288438 Ru 0.250000 0.985910 0.711562 Ru 0.750000 0.514090 0.211562 Ru ...
0.19693
100.110773
101.947798
103.784823
255.055257
256.768081
258.480904
0.324682
[[ 0.00410214 -0.0012722 -0.00110899 0. 0. 0. ] [-0.0012722 0.00369167 -0.0013863 0. 0. 0. ] [-0.00110899 -0.0013863 0.0036619 0. 0. 0. ] [ 0. 0. 0. 0.00832558 0. 0. ] [ 0. 0. ...
[[349.37677662 186.67131003 176.47591881 0. 0. 0. ] [186.67131003 415.509772 213.8340145 0. 0. 0. ] [176.47591881 213.8340145 407.47910165 0. 0. 0. ] [ 0. 0. 0. 120.11174096 0. 0. ] [ 0. 0. ...
[[407.47910165 176.47591881 213.8340145 0. 0. 0. ] [176.47591881 349.37677662 186.67131003 0. 0. 0. ] [213.8340145 186.67131003 415.509772 0. 0. 0. ] [ 0. 0. 0. 74.90780798 0. 0. ] [ 0. 0. ...
mp-10037
AlCo3C
5
221
51.574959
Full Formula (Al1 Co3 C1) Reduced Formula: AlCo3C abc : 3.722314 3.722314 3.722314 angles: 90.000000 90.000000 90.000000 Sites (5) # SP a b c --- ---- --- --- --- 0 Al 0 0 0 1 Co 0 0.5 0.5 2 Co 0.5 0 0.5 3 Co 0.5 0.5 0 4 C 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 Co3 C1 1.0 3.722314 0.000000 0.000000 0.000000 3.722314 0.000000 0.000000 0.000000 3.722314 Al Co C 1 3 1 direct 0.000000 0.000000 0.000000 Al 0.000000 0.500000 0.500000 Co 0.500000 0.000000 0.500000 Co 0.500000 0.500000 0.000000 Co 0.500000 0.500000 0.500000 C
0.420936
111.795761
116.501644
121.207527
234.45451
234.45451
234.45451
0.286852
[[ 0.00249419 -0.00053622 -0.00053623 0. 0. 0. ] [-0.00053622 0.00249421 -0.00053623 0. 0. 0. ] [-0.00053623 -0.00053623 0.00249418 0. 0. 0. ] [ 0. 0. 0. 0.01086758 0. 0. ] [ 0. 0. ...
[[454.44599765 124.45737521 124.46029378 0. 0. 0. ] [124.45737521 454.44309243 124.45872283 0. 0. 0. ] [124.46029378 124.45872283 454.44871318 0. 0. 0. ] [ 0. 0. 0. 92.01683938 0. 0. ] [ 0. 0. ...
[[454.44599765 124.45737521 124.46029378 0. 0. 0. ] [124.45737521 454.44309243 124.45872283 0. 0. 0. ] [124.46029378 124.45872283 454.44871318 0. 0. 0. ] [ 0. 0. 0. 92.01683938 0. 0. ] [ 0. 0. ...
mp-10063
CdSnSb2
16
122
580.17694
Full Formula (Cd4 Sn4 Sb8) Reduced Formula: CdSnSb2 abc : 6.644504 6.644504 13.141208 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- -------- -------- ----- 0 Cd 0 0.5 0.75 1 Cd 0 0 0.5 2 Cd 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...
Cd4 Sn4 Sb8 1.0 6.644504 0.000000 0.000000 0.000000 6.644504 0.000000 0.000000 0.000000 13.141208 Cd Sn Sb 4 4 8 direct 0.000000 0.500000 0.750000 Cd 0.000000 0.000000 0.500000 Cd 0.500000 0.000000 0.250000 Cd 0.500000 0.500000 0.000000 Cd 0.500000 0.000000 0.750000 Sn 0.500000 0.500000 0.500000 Sn 0.000000 0.500000 0....
0.629264
16.692188
17.74241
18.792631
36.23157
36.233286
36.235001
0.28952
[[ 0.03156661 -0.01112715 -0.01137675 0. 0. 0. ] [-0.01112715 0.03156643 -0.01137701 0. 0. 0. ] [-0.01137675 -0.01137701 0.03222903 0. 0. 0. ] [ 0. 0. 0. 0.04220932 0. 0. ] [ 0. 0. ...
[[52.00996116 28.58763431 28.4509362 0. 0. 0. ] [28.58763431 52.01065505 28.45137549 0. 0. 0. ] [28.4509362 28.45137549 51.11450006 0. 0. 0. ] [ 0. 0. 0. 23.69145212 0. 0. ] [ 0. 0. ...
[[52.00996116 28.58763431 28.4509362 0. 0. 0. ] [28.58763431 52.01065505 28.45137549 0. 0. 0. ] [28.4509362 28.45137549 51.11450006 0. 0. 0. ] [ 0. 0. 0. 23.69145212 0. 0. ] [ 0. 0. ...
mp-101
Ir
4
225
58.258386
Full Formula (Ir4) Reduced Formula: Ir abc : 3.876616 3.876616 3.876616 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Ir 0 0 0 1 Ir 0 0.5 0.5 2 Ir 0.5 0 0.5 3 Ir 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...
Ir4 1.0 3.876616 0.000000 0.000000 0.000000 3.876616 0.000000 0.000000 0.000000 3.876616 Ir 4 direct 0.000000 0.000000 0.000000 Ir 0.000000 0.500000 0.500000 Ir 0.500000 0.000000 0.500000 Ir 0.500000 0.500000 0.000000 Ir
0.17454
212.791804
216.505869
220.219935
346.322761
346.322761
346.322761
0.241326
[[ 0.00225312 -0.00064531 -0.00064531 0. 0. 0. ] [-0.00064531 0.00225312 -0.00064531 0. 0. 0. ] [-0.00064531 -0.00064531 0.00225312 0. 0. 0. ] [ 0. 0. 0. 0.0039678 0. 0. ] [ 0. 0. ...
[[576.3314487 231.31771069 231.31818523 0. 0. 0. ] [231.31771069 576.33202726 231.31840299 0. 0. 0. ] [231.31818523 231.31840299 576.33277782 0. 0. 0. ] [ 0. 0. 0. 252.02855817 0. 0. ] [ 0. 0. ...
[[576.3314487 231.31771069 231.31818523 0. 0. 0. ] [231.31771069 576.33202726 231.31840299 0. 0. 0. ] [231.31818523 231.31840299 576.33277782 0. 0. 0. ] [ 0. 0. 0. 252.02855817 0. 0. ] [ 0. 0. ...
mp-10125
SbIr
4
194
80.054967
Full Formula (Sb2 Ir2) Reduced Formula: SbIr abc : 4.063084 4.063085 5.599457 angles: 90.000000 90.000000 119.999993 Sites (4) # SP a b c --- ---- -------- -------- ---- 0 Sb 0.666667 0.333333 0.75 1 Sb 0.333333 0.666667 0.25 2 Ir 0 0 0.5 3 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sb2 Ir2 1.0 4.063084 0.000000 0.000000 -2.031542 3.518735 0.000000 0.000000 0.000000 5.599457 Sb Ir 2 2 direct 0.666667 0.333333 0.750000 Sb 0.333333 0.666667 0.250000 Sb 0.000000 0.000000 0.500000 Ir 0.000000 0.000000 0.000000 Ir
0.591712
55.983343
59.24541
62.507476
159.560745
160.280886
161.001027
0.335456
[[ 7.78604746e-03 -4.33997101e-03 -1.09300286e-03 0.00000000e+00 0.00000000e+00 1.28845697e-05] [-4.33997101e-03 7.67499484e-03 -1.07364349e-03 0.00000000e+00 0.00000000e+00 -1.51490557e-05] [-1.09300286e-03 -1.07364349e-03 3.81939805e-03 0.00000000e+00 0.00000000e+00 7.42280944e-07] [ 0.00000000e+00...
[[ 2.20061425e+02 1.38701519e+02 1.01964699e+02 0.00000000e+00 0.00000000e+00 -3.28938450e-02] [ 1.38701519e+02 2.23048213e+02 1.02391887e+02 0.00000000e+00 0.00000000e+00 6.15671217e-02] [ 1.01964699e+02 1.02391887e+02 3.19783399e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 2.20061425e+02 1.38701519e+02 1.01964699e+02 0.00000000e+00 0.00000000e+00 -3.28938450e-02] [ 1.38701519e+02 2.23048213e+02 1.02391887e+02 0.00000000e+00 0.00000000e+00 6.15671217e-02] [ 1.01964699e+02 1.02391887e+02 3.19783399e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
mp-10154
MnSbIr
12
216
228.873769
Full Formula (Mn4 Sb4 Ir4) Reduced Formula: MnSbIr abc : 6.116909 6.116909 6.116909 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- ---- ---- 0 Mn 0.5 0 0 1 Mn 0.5 0.5 0.5 2 Mn 0 0 0.5 3 Mn 0 0.5 0 4 Sb 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...
Mn4 Sb4 Ir4 1.0 6.116909 0.000000 0.000000 0.000000 6.116909 0.000000 0.000000 0.000000 6.116909 Mn Sb Ir 4 4 4 direct 0.500000 0.000000 0.000000 Mn 0.500000 0.500000 0.500000 Mn 0.000000 0.000000 0.500000 Mn 0.000000 0.500000 0.000000 Mn 0.000000 0.000000 0.000000 Sb 0.000000 0.500000 0.500000 Sb 0.500000 0.000000 0.5...
0.109313
39.747198
40.181671
40.616145
131.974615
131.97486
131.975106
0.361794
[[ 0.0107858 -0.00412026 -0.0041252 0. 0. 0. ] [-0.00412026 0.01077584 -0.00413005 0. 0. 0. ] [-0.0041252 -0.00413005 0.01076659 0. 0. 0. ] [ 0. 0. 0. 0.0220634 0. 0. ] [ 0. 0. ...
[[176.45558762 109.47766518 109.60405906 0. 0. 0. ] [109.47766518 176.71827437 109.73500345 0. 0. 0. ] [109.60405906 109.73500345 176.96863776 0. 0. 0. ] [ 0. 0. 0. 45.32392864 0. 0. ] [ 0. 0. ...
[[176.45558762 109.47766518 109.60405906 0. 0. 0. ] [109.47766518 176.71827437 109.73500345 0. 0. 0. ] [109.60405906 109.73500345 176.96863776 0. 0. 0. ] [ 0. 0. 0. 45.32392864 0. 0. ] [ 0. 0. ...
mp-10172
Na
2
194
73.91865
Full Formula (Na2) Reduced Formula: Na abc : 3.743392 3.743393 6.091058 angles: 90.000000 90.000000 120.000010 Sites (2) # SP a b c --- ---- -------- -------- ---- 0 Na 0.333333 0.666667 0.25 1 Na 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...
Na2 1.0 3.743392 0.000000 0.000000 -1.871697 3.241873 0.000000 0.000000 0.000000 6.091058 Na 2 direct 0.333333 0.666667 0.250000 Na 0.666667 0.333333 0.750000 Na
0.700489
3.278203
3.507027
3.735852
8.724797
8.735581
8.746365
0.322959
[[ 0.08665452 -0.03362598 -0.01330238 0. 0. 0. ] [-0.03362598 0.08874304 -0.01460765 0. 0. 0. ] [-0.01330238 -0.01460765 0.06229031 0. 0. 0. ] [ 0. 0. 0. 0.32658459 0. 0. ] [ 0. 0. ...
[[14.70853361 6.3348452 4.62665478 0. 0. 0. ] [ 6.3348452 14.44930254 4.74132969 0. 0. 0. ] [ 4.62665478 4.74132969 18.15378987 0. 0. 0. ] [ 0. 0. 0. 3.06199385 0. 0. ] [ 0. 0. ...
[[14.70853361 6.3348452 4.62665478 0. 0. 0. ] [ 6.3348452 14.44930254 4.74132969 0. 0. 0. ] [ 4.62665478 4.74132969 18.15378987 0. 0. 0. ] [ 0. 0. 0. 3.06199385 0. 0. ] [ 0. 0. ...
mp-10173
Li
2
194
40.523308
Full Formula (Li2) Reduced Formula: Li abc : 3.065563 3.065562 4.979133 angles: 90.000000 90.000000 119.999996 Sites (2) # SP a b c --- ---- -------- -------- ---- 0 Li 0.333333 0.666667 0.25 1 Li 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...
Li2 1.0 3.065563 0.000000 0.000000 -1.532781 2.654855 0.000000 0.000000 0.000000 4.979133 Li 2 direct 0.333333 0.666667 0.250000 Li 0.666667 0.333333 0.750000 Li
0.341769
5.790686
5.988476
6.186266
13.830889
13.832295
13.8337
0.310832
[[ 0.05375083 -0.01850166 -0.0109655 0. 0. 0. ] [-0.01850166 0.05458806 -0.01144112 0. 0. 0. ] [-0.0109655 -0.01144112 0.0457796 0. 0. 0. ] [ 0. 0. 0. 0.1746865 0. 0. ] [ 0. 0. ...
[[23.58417462 9.68471717 8.06944981 0. 0. 0. ] [ 9.68471717 23.30859794 8.14498675 0. 0. 0. ] [ 8.06944981 8.14498675 25.81222389 0. 0. 0. ] [ 0. 0. 0. 5.7245408 0. 0. ] [ 0. 0. ...
[[23.58417462 9.68471717 8.06944981 0. 0. 0. ] [ 9.68471717 23.30859794 8.14498675 0. 0. 0. ] [ 8.06944981 8.14498675 25.81222389 0. 0. 0. ] [ 0. 0. 0. 5.7245408 0. 0. ] [ 0. 0. ...
mp-10180
Li2SbPd
16
216
261.06944
Full Formula (Li8 Sb4 Pd4) Reduced Formula: Li2SbPd abc : 6.391243 6.391243 6.391243 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Li 0.5 0 0 1 Li 0.25 0.75 0.75 2 Li 0.5 0.5 0.5 3 Li 0.25 0.25 0.25 4 Li ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Li8 Sb4 Pd4 1.0 6.391243 0.000000 0.000000 0.000000 6.391243 0.000000 0.000000 0.000000 6.391243 Li Sb Pd 8 4 4 direct 0.500000 0.000000 0.000000 Li 0.250000 0.750000 0.750000 Li 0.500000 0.500000 0.500000 Li 0.250000 0.250000 0.250000 Li 0.000000 0.000000 0.500000 Li 0.750000 0.750000 0.250000 Li 0.000000 0.500000 0.0...
5.040559
17.893954
26.913507
35.933061
65.626677
65.626677
65.626677
0.319609
[[ 0.03899298 -0.01695636 -0.01695706 0. 0. 0. ] [-0.01695636 0.03899215 -0.0169566 0. 0. 0. ] [-0.01695706 -0.0169566 0.03899261 0. 0. 0. ] [ 0. 0. 0. 0.01854378 0. 0. ] [ 0. 0. ...
[[77.54140874 59.66849349 59.6689736 0. 0. 0. ] [59.66849349 77.54246726 59.66922388 0. 0. 0. ] [59.6689736 59.66922388 77.5428368 0. 0. 0. ] [ 0. 0. 0. 53.9264375 0. 0. ] [ 0. 0. ...
[[77.54140874 59.66849349 59.6689736 0. 0. 0. ] [59.66849349 77.54246726 59.66922388 0. 0. 0. ] [59.6689736 59.66922388 77.5428368 0. 0. 0. ] [ 0. 0. 0. 53.9264375 0. 0. ] [ 0. 0. ...
mp-10183
MgSbPd
12
216
256.696396
Full Formula (Mg4 Sb4 Pd4) Reduced Formula: MgSbPd abc : 6.355357 6.355357 6.355357 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- ---- ---- 0 Mg 0.5 0 0 1 Mg 0.5 0.5 0.5 2 Mg 0 0 0.5 3 Mg 0 0.5 0 4 Sb 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg4 Sb4 Pd4 1.0 6.355357 0.000000 0.000000 0.000000 6.355357 0.000000 0.000000 0.000000 6.355357 Mg Sb Pd 4 4 4 direct 0.500000 0.000000 0.000000 Mg 0.500000 0.500000 0.500000 Mg 0.000000 0.000000 0.500000 Mg 0.000000 0.500000 0.000000 Mg 0.000000 0.000000 0.000000 Sb 0.000000 0.500000 0.500000 Sb 0.500000 0.000000 0.5...
0.159063
28.457826
28.910485
29.363145
80.659079
80.659079
80.659079
0.339913
[[ 0.01570154 -0.00578454 -0.00578439 0. 0. 0. ] [-0.00578454 0.01570186 -0.00578461 0. 0. 0. ] [-0.00578439 -0.00578461 0.01570154 0. 0. 0. ] [ 0. 0. 0. 0.02992657 0. 0. ] [ 0. 0. ...
[[111.68708946 65.14501365 65.14523463 0. 0. 0. ] [ 65.14501365 111.68577605 65.14539952 0. 0. 0. ] [ 65.14523463 65.14539952 111.6875497 0. 0. 0. ] [ 0. 0. 0. 33.41512653 0. 0. ] [ 0. 0. ...
[[111.68708946 65.14501365 65.14523463 0. 0. 0. ] [ 65.14501365 111.68577605 65.14539952 0. 0. 0. ] [ 65.14523463 65.14539952 111.6875497 0. 0. 0. ] [ 0. 0. 0. 33.41512653 0. 0. ] [ 0. 0. ...
mp-10184
MgSbPt
12
216
256.798921
Full Formula (Mg4 Sb4 Pt4) Reduced Formula: MgSbPt abc : 6.356203 6.356203 6.356203 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- ---- ---- 0 Mg 0 0 0.5 1 Mg 0 0.5 0 2 Mg 0.5 0 0 3 Mg 0.5 0.5 0.5 4 Sb 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg4 Sb4 Pt4 1.0 6.356203 0.000000 0.000000 0.000000 6.356203 0.000000 0.000000 0.000000 6.356203 Mg Sb Pt 4 4 4 direct 0.000000 0.000000 0.500000 Mg 0.000000 0.500000 0.000000 Mg 0.500000 0.000000 0.000000 Mg 0.500000 0.500000 0.500000 Mg 0.000000 0.000000 0.000000 Sb 0.000000 0.500000 0.500000 Sb 0.500000 0.000000 0.5...
0.096345
34.815523
35.150952
35.486381
88.693143
88.693143
88.693143
0.324963
[[ 0.01248519 -0.0043635 -0.00436339 0. 0. 0. ] [-0.0043635 0.01248523 -0.00436347 0. 0. 0. ] [-0.00436339 -0.00436347 0.01248512 0. 0. 0. ] [ 0. 0. 0. 0.02540654 0. 0. ] [ 0. 0. ...
[[128.26091227 68.90921965 68.90890044 0. 0. 0. ] [ 68.90921965 128.26100577 68.90930406 0. 0. 0. ] [ 68.90890044 68.90930406 128.26151817 0. 0. 0. ] [ 0. 0. 0. 39.35994644 0. 0. ] [ 0. 0. ...
[[128.26091227 68.90921965 68.90890044 0. 0. 0. ] [ 68.90921965 128.26100577 68.90930406 0. 0. 0. ] [ 68.90890044 68.90930406 128.26151817 0. 0. 0. ] [ 0. 0. 0. 39.35994644 0. 0. ] [ 0. 0. ...
mp-102
Co
4
225
43.685532
Full Formula (Co4) Reduced Formula: Co abc : 3.521918 3.521918 3.521918 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Co 0 0 0 1 Co 0 0.5 0.5 2 Co 0.5 0 0.5 3 Co 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...
Co4 1.0 3.521918 0.000000 0.000000 0.000000 3.521918 0.000000 0.000000 0.000000 3.521918 Co 4 direct 0.000000 0.000000 0.000000 Co 0.000000 0.500000 0.500000 Co 0.500000 0.000000 0.500000 Co 0.500000 0.500000 0.000000 Co
1.112058
91.491135
101.66548
111.839826
211.575064
211.575064
211.575064
0.292911
[[ 0.00624481 -0.0023346 -0.00233463 0. 0. 0. ] [-0.0023346 0.00624475 -0.00233468 0. 0. 0. ] [-0.00233463 -0.00233468 0.00624472 0. 0. 0. ] [ 0. 0. 0. 0.0067775 0. 0. ] [ 0. 0. ...
[[289.27611705 172.72028416 172.72179496 0. 0. 0. ] [172.72028416 289.28145966 172.72481617 0. 0. 0. ] [172.72179496 172.72481617 289.28420599 0. 0. 0. ] [ 0. 0. 0. 147.54693302 0. 0. ] [ 0. 0. ...
[[289.27611705 172.72028416 172.72179496 0. 0. 0. ] [172.72028416 289.28145966 172.72481617 0. 0. 0. ] [172.72179496 172.72481617 289.28420599 0. 0. 0. ] [ 0. 0. 0. 147.54693302 0. 0. ] [ 0. 0. ...
mp-1020
TaRh3
4
221
59.535476
Full Formula (Ta1 Rh3) Reduced Formula: TaRh3 abc : 3.904738 3.904738 3.904738 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Ta 0 0 0 1 Rh 0 0.5 0.5 2 Rh 0.5 0.5 0 3 Rh 0.5 0 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ta1 Rh3 1.0 3.904738 0.000000 0.000000 0.000000 3.904738 0.000000 0.000000 0.000000 3.904738 Ta Rh 1 3 direct 0.000000 0.000000 0.000000 Ta 0.000000 0.500000 0.500000 Rh 0.500000 0.500000 0.000000 Rh 0.500000 0.000000 0.500000 Rh
0.295114
148.27295
152.648692
157.024434
260.289475
260.289475
260.289475
0.25472
[[ 0.0033571 -0.00103821 -0.00103821 0. 0. 0. ] [-0.00103821 0.00335707 -0.00103824 0. 0. 0. ] [-0.00103821 -0.00103824 0.00335703 0. 0. 0. ] [ 0. 0. 0. 0.00538014 0. 0. ] [ 0. 0. ...
[[411.96095756 184.44842188 184.45003805 0. 0. 0. ] [184.44842188 411.96754289 184.45370476 0. 0. 0. ] [184.45003805 184.45370476 411.9724486 0. 0. 0. ] [ 0. 0. 0. 185.86879413 0. 0. ] [ 0. 0. ...
[[411.96095756 184.44842188 184.45003805 0. 0. 0. ] [184.44842188 411.96754289 184.45370476 0. 0. 0. ] [184.45003805 184.45370476 411.9724486 0. 0. 0. ] [ 0. 0. 0. 185.86879413 0. 0. ] [ 0. 0. ...
mp-10245
Hf3(SiCu)4
22
71
326.483639
Full Formula (Hf6 Cu8 Si8) Reduced Formula: Hf3(CuSi)4 abc : 3.922233 6.388954 13.028614 angles: 90.000000 90.000000 90.000000 Sites (22) # SP a b c --- ---- --- -------- -------- 0 Hf 0 0 0.876189 1 Hf 0 0 0.123811 2 Hf 0 0.5 0 3 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf6 Si8 Cu8 1.0 3.922233 0.000000 0.000000 0.000000 6.388954 0.000000 0.000000 0.000000 13.028614 Hf Cu Si 6 8 8 direct 0.000000 0.000000 0.876189 Hf 0.000000 0.000000 0.123811 Hf 0.000000 0.500000 0.000000 Hf 0.500000 0.500000 0.376189 Hf 0.500000 0.500000 0.623811 Hf 0.500000 0.000000 0.500000 Hf 0.500000 0.693449 0....
0.336648
80.197246
82.873964
85.550681
153.260579
153.481404
153.702229
0.2712
[[ 0.00573658 -0.00094232 -0.00231938 0. 0. 0. ] [-0.00094232 0.00387839 -0.00085757 0. 0. 0. ] [-0.00231938 -0.00085757 0.00514843 0. 0. 0. ] [ 0. 0. 0. 0.01284538 0. 0. ] [ 0. 0. ...
[[237.01695179 84.30233216 120.81921954 0. 0. 0. ] [ 84.30233216 297.68356538 87.56365759 0. 0. 0. ] [120.81921954 87.56365759 263.24912198 0. 0. 0. ] [ 0. 0. 0. 77.84901918 0. 0. ] [ 0. 0. ...
[[263.24912198 120.81921954 87.56365759 0. 0. 0. ] [120.81921954 237.01695179 84.30233216 0. 0. 0. ] [ 87.56365759 84.30233216 297.68356538 0. 0. 0. ] [ 0. 0. 0. 62.9394184 0. 0. ] [ 0. 0. ...
mp-10266
ZnFe3C
5
221
53.737544
Full Formula (Zn1 Fe3 C1) Reduced Formula: ZnFe3C abc : 3.773630 3.773630 3.773630 angles: 90.000000 90.000000 90.000000 Sites (5) # SP a b c --- ---- --- --- --- 0 Zn 0 0 0 1 Fe 0.5 0 0.5 2 Fe 0 0.5 0.5 3 Fe 0.5 0.5 0 4 C 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...
Zn1 Fe3 C1 1.0 3.773630 0.000000 0.000000 0.000000 3.773630 0.000000 0.000000 0.000000 3.773630 Zn Fe C 1 3 1 direct 0.000000 0.000000 0.000000 Zn 0.500000 0.000000 0.500000 Fe 0.000000 0.500000 0.500000 Fe 0.500000 0.500000 0.000000 Fe 0.500000 0.500000 0.500000 C
0.339484
101.8199
105.276526
108.733152
213.076984
213.076984
213.076984
0.287894
[[ 0.00283492 -0.00063526 -0.00063527 0. 0. 0. ] [-0.00063526 0.00283491 -0.00063527 0. 0. 0. ] [-0.00063527 -0.00063527 0.0028349 0. 0. 0. ] [ 0. 0. 0. 0.01174186 0. 0. ] [ 0. 0. ...
[[405.18871614 117.01913055 117.02118307 0. 0. 0. ] [117.01913055 405.18921707 117.02080149 0. 0. 0. ] [117.02118307 117.02080149 405.19269445 0. 0. 0. ] [ 0. 0. 0. 85.16541844 0. 0. ] [ 0. 0. ...
[[405.18871614 117.01913055 117.02118307 0. 0. 0. ] [117.01913055 405.18921707 117.02080149 0. 0. 0. ] [117.02118307 117.02080149 405.19269445 0. 0. 0. ] [ 0. 0. 0. 85.16541844 0. 0. ] [ 0. 0. ...
mp-1027
HfRh3
4
221
61.756975
Full Formula (Hf1 Rh3) Reduced Formula: HfRh3 abc : 3.952714 3.952714 3.952714 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Hf 0 0 0 1 Rh 0.5 0 0.5 2 Rh 0 0.5 0.5 3 Rh 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...
Hf1 Rh3 1.0 3.952714 0.000000 0.000000 0.000000 3.952714 0.000000 0.000000 0.000000 3.952714 Hf Rh 1 3 direct 0.000000 0.000000 0.000000 Hf 0.500000 0.000000 0.500000 Rh 0.000000 0.500000 0.500000 Rh 0.500000 0.500000 0.000000 Rh
0.458202
111.20934
116.304976
121.400612
219.049912
219.049912
219.049912
0.274444
[[ 0.00463297 -0.00155565 -0.00155561 0. 0. 0. ] [-0.00155565 0.00463299 -0.00155562 0. 0. 0. ] [-0.00155561 -0.00155562 0.00463297 0. 0. 0. ] [ 0. 0. 0. 0.00673527 0. 0. ] [ 0. 0. ...
[[326.77561924 165.18835661 165.187073 0. 0. 0. ] [165.18835661 326.77465526 165.18692276 0. 0. 0. ] [165.187073 165.18692276 326.77422758 0. 0. 0. ] [ 0. 0. 0. 148.47209531 0. 0. ] [ 0. 0. ...
[[326.77561924 165.18835661 165.187073 0. 0. 0. ] [165.18835661 326.77465526 165.18692276 0. 0. 0. ] [165.187073 165.18692276 326.77422758 0. 0. 0. ] [ 0. 0. 0. 148.47209531 0. 0. ] [ 0. 0. ...
mp-10270
ScCo3C
5
221
55.363449
Full Formula (Sc1 Co3 C1) Reduced Formula: ScCo3C abc : 3.811311 3.811311 3.811311 angles: 90.000000 90.000000 90.000000 Sites (5) # SP a b c --- ---- --- --- --- 0 Sc 0 0 0 1 Co 0 0.5 0.5 2 Co 0.5 0 0.5 3 Co 0.5 0.5 0 4 C 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...
Sc1 Co3 C1 1.0 3.811311 0.000000 0.000000 0.000000 3.811311 0.000000 0.000000 0.000000 3.811311 Sc Co C 1 3 1 direct 0.000000 0.000000 0.000000 Sc 0.000000 0.500000 0.500000 Co 0.500000 0.000000 0.500000 Co 0.500000 0.500000 0.000000 Co 0.500000 0.500000 0.500000 C
0.262171
96.247863
98.771206
101.294549
214.478806
214.478806
214.478806
0.300384
[[ 0.00307671 -0.00076129 -0.00076128 0. 0. 0. ] [-0.00076129 0.00307671 -0.00076128 0. 0. 0. ] [-0.00076128 -0.00076128 0.00307674 0. 0. 0. ] [ 0. 0. 0. 0.01219907 0. 0. ] [ 0. 0. ...
[[388.18122566 127.62913863 127.62705965 0. 0. 0. ] [127.62913863 388.18240963 127.62791907 0. 0. 0. ] [127.62705965 127.62791907 388.17738803 0. 0. 0. ] [ 0. 0. 0. 81.9734603 0. 0. ] [ 0. 0. ...
[[388.18122566 127.62913863 127.62705965 0. 0. 0. ] [127.62913863 388.18240963 127.62791907 0. 0. 0. ] [127.62705965 127.62791907 388.17738803 0. 0. 0. ] [ 0. 0. 0. 81.9734603 0. 0. ] [ 0. 0. ...
mp-10271
ZnCo3C
5
221
52.194865
Full Formula (Zn1 Co3 C1) Reduced Formula: ZnCo3C abc : 3.737168 3.737168 3.737168 angles: 90.000000 90.000000 90.000000 Sites (5) # SP a b c --- ---- --- --- --- 0 Zn 0 0 0 1 Co 0 0.5 0.5 2 Co 0.5 0.5 0 3 Co 0.5 0 0.5 4 C 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...
Zn1 Co3 C1 1.0 3.737168 0.000000 0.000000 0.000000 3.737168 0.000000 0.000000 0.000000 3.737168 Zn Co C 1 3 1 direct 0.000000 0.000000 0.000000 Zn 0.000000 0.500000 0.500000 Co 0.500000 0.500000 0.000000 Co 0.500000 0.000000 0.500000 Co 0.500000 0.500000 0.500000 C
0.39374
108.804057
113.088107
117.372157
216.753843
216.753843
216.753843
0.277779
[[ 0.00261683 -0.00053949 -0.00053949 0. 0. 0. ] [-0.00053949 0.00261683 -0.00053949 0. 0. 0. ] [-0.00053949 -0.00053949 0.00261682 0. 0. 0. ] [ 0. 0. 0. 0.01110963 0. 0. ] [ 0. 0. ...
[[427.96929641 111.14518653 111.14555412 0. 0. 0. ] [111.14518653 427.96996695 111.14595526 0. 0. 0. ] [111.14555412 111.14595526 427.97193213 0. 0. 0. ] [ 0. 0. 0. 90.01202121 0. 0. ] [ 0. 0. ...
[[427.96929641 111.14518653 111.14555412 0. 0. 0. ] [111.14518653 427.96996695 111.14595526 0. 0. 0. ] [111.14555412 111.14595526 427.97193213 0. 0. 0. ] [ 0. 0. 0. 90.01202121 0. 0. ] [ 0. 0. ...
mp-1029
BaF2
12
225
247.603783
Full Formula (Ba4 F8) Reduced Formula: BaF2 abc : 6.279414 6.279414 6.279414 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- ---- ---- 0 Ba 0 0 0 1 Ba 0 0.5 0.5 2 Ba 0.5 0 0.5 3 Ba 0.5 0.5 0 4 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...
Ba4 F8 1.0 6.279414 0.000000 0.000000 0.000000 6.279414 0.000000 0.000000 0.000000 6.279414 Ba F 4 8 direct 0.000000 0.000000 0.000000 Ba 0.000000 0.500000 0.500000 Ba 0.500000 0.000000 0.500000 Ba 0.500000 0.500000 0.000000 Ba 0.750000 0.250000 0.750000 F 0.750000 0.250000 0.250000 F 0.750000 0.750000 0.250000 F 0.750...
0.000744
24.027202
24.02899
24.030778
54.429552
54.429552
54.429553
0.307581
[[ 0.01570923 -0.00479124 -0.00479169 0. 0. 0. ] [-0.00479124 0.01570751 -0.00479257 0. 0. 0. ] [-0.00479169 -0.00479257 0.01570663 0. 0. 0. ] [ 0. 0. 0. 0.04203277 0. 0. ] [ 0. 0. ...
[[86.93893903 38.16443207 38.16795025 0. 0. 0. ] [38.16443207 86.95274284 38.17489365 0. 0. 0. ] [38.16795025 38.17489365 86.95974089 0. 0. 0. ] [ 0. 0. 0. 23.7909606 0. 0. ] [ 0. 0. ...
[[86.93893903 38.16443207 38.16795025 0. 0. 0. ] [38.16443207 86.95274284 38.17489365 0. 0. 0. ] [38.16795025 38.17489365 86.95974089 0. 0. 0. ] [ 0. 0. 0. 23.7909606 0. 0. ] [ 0. 0. ...
mp-103
Hf
2
194
45.008401
Full Formula (Hf2) Reduced Formula: Hf abc : 3.202645 3.202645 5.066935 angles: 90.000000 90.000000 120.000007 Sites (2) # SP a b c --- ---- -------- -------- ---- 0 Hf 0.333333 0.666667 0.75 1 Hf 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...
Hf2 1.0 3.202645 0.000000 0.000000 -1.601323 2.773572 0.000000 0.000000 0.000000 5.066935 Hf 2 direct 0.333333 0.666667 0.750000 Hf 0.666667 0.333333 0.250000 Hf
0.020789
55.705574
55.819669
55.933763
107.95592
107.972499
107.989077
0.279507
[[ 6.75931773e-03 -1.95603561e-03 -1.65648061e-03 0.00000000e+00 0.00000000e+00 -1.83906290e-05] [-1.95603561e-03 6.82893144e-03 -1.72057460e-03 0.00000000e+00 0.00000000e+00 -3.78171442e-06] [-1.65648061e-03 -1.72057460e-03 6.34097238e-03 0.00000000e+00 0.00000000e+00 1.37627576e-05] [ 0.00000000e+00...
[[ 1.84602383e+02 6.97984993e+01 6.71634643e+01 0.00000000e+00 0.00000000e+00 1.54021060e-01] [ 6.97984993e+01 1.83572570e+02 6.80446670e+01 0.00000000e+00 0.00000000e+00 5.86543517e-02] [ 6.71634643e+01 6.80446670e+01 1.93713478e+02 0.00000000e+00 0.00000000e+00 -6.60977133e-02] [ 0.00000000e+00...
[[ 1.84602383e+02 6.97984993e+01 6.71634643e+01 0.00000000e+00 0.00000000e+00 1.54021060e-01] [ 6.97984993e+01 1.83572570e+02 6.80446670e+01 0.00000000e+00 0.00000000e+00 5.86543517e-02] [ 6.71634643e+01 6.80446670e+01 1.93713478e+02 0.00000000e+00 0.00000000e+00 -6.60977133e-02] [ 0.00000000e+00...
mp-1030
SbPt7
32
225
523.464626
Full Formula (Sb4 Pt28) Reduced Formula: SbPt7 abc : 8.059271 8.059271 8.059271 angles: 90.000000 90.000000 90.000000 Sites (32) # SP a b c --- ---- ---- ---- ---- 0 Sb 0 0 0 1 Sb 0 0.5 0.5 2 Sb 0.5 0 0.5 3 Sb 0.5 0.5 0 4 Pt 0 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sb4 Pt28 1.0 8.059271 0.000000 0.000000 0.000000 8.059271 0.000000 0.000000 0.000000 8.059271 Sb Pt 4 28 direct 0.000000 0.000000 0.000000 Sb 0.000000 0.500000 0.500000 Sb 0.500000 0.000000 0.500000 Sb 0.500000 0.500000 0.000000 Sb 0.000000 0.000000 0.500000 Pt 0.750000 0.000000 0.250000 Pt 0.000000 0.750000 0.750000 P...
1.229673
28.561401
32.073521
35.58564
210.312119
210.312119
210.312119
0.427437
[[ 0.01915138 -0.00878369 -0.00878265 0. 0. 0. ] [-0.00878369 0.01915212 -0.00878356 0. 0. 0. ] [-0.00878265 -0.00878356 0.01915115 0. 0. 0. ] [ 0. 0. 0. 0.0211072 0. 0. ] [ 0. 0. ...
[[234.17600277 198.38000503 198.37815466 0. 0. 0. ] [198.38000503 234.17763965 198.38061948 0. 0. 0. ] [198.37815466 198.38061948 234.17786675 0. 0. 0. ] [ 0. 0. 0. 47.37720325 0. 0. ] [ 0. 0. ...
[[234.17600277 198.38000503 198.37815466 0. 0. 0. ] [198.38000503 234.17763965 198.38061948 0. 0. 0. ] [198.37815466 198.38061948 234.17786675 0. 0. 0. ] [ 0. 0. 0. 47.37720325 0. 0. ] [ 0. 0. ...
mp-1038
MgCu2
24
227
350.280231
Full Formula (Mg8 Cu16) Reduced Formula: MgCu2 abc : 7.049179 7.049179 7.049179 angles: 90.000000 90.000000 90.000000 Sites (24) # SP a b c --- ---- ----- ----- ----- 0 Mg 0.125 0.125 0.625 1 Mg 0.375 0.375 0.375 2 Mg 0.125 0.625 0.125 3 Mg 0.375 0.875 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg8 Cu16 1.0 7.049179 0.000000 0.000000 0.000000 7.049179 0.000000 0.000000 0.000000 7.049179 Mg Cu 8 16 direct 0.125000 0.125000 0.625000 Mg 0.375000 0.375000 0.375000 Mg 0.125000 0.625000 0.125000 Mg 0.375000 0.875000 0.875000 Mg 0.625000 0.125000 0.125000 Mg 0.875000 0.375000 0.875000 Mg 0.625000 0.625000 0.625000 M...
0.328693
36.353638
37.548556
38.743475
94.147811
94.147826
94.147841
0.323987
[[ 0.01328634 -0.0048696 -0.00487015 0. 0. 0. ] [-0.0048696 0.01328335 -0.00487459 0. 0. 0. ] [-0.00487015 -0.00487459 0.01328059 0. 0. 0. ] [ 0. 0. 0. 0.02163921 0. 0. ] [ 0. 0. ...
[[130.80954015 75.76214707 75.77763181 0. 0. 0. ] [ 75.76214707 130.88062002 75.82210198 0. 0. 0. ] [ 75.77763181 75.82210198 130.91664425 0. 0. 0. ] [ 0. 0. 0. 46.21239978 0. 0. ] [ 0. 0. ...
[[130.80954015 75.76214707 75.77763181 0. 0. 0. ] [ 75.76214707 130.88062002 75.82210198 0. 0. 0. ] [ 75.77763181 75.82210198 130.91664425 0. 0. 0. ] [ 0. 0. 0. 46.21239978 0. 0. ] [ 0. 0. ...
mp-10390
Ta2O5
28
15
347.533629
Full Formula (Ta8 O20) Reduced Formula: Ta2O5 abc : 12.944988 4.927692 5.595397 angles: 90.000000 103.172109 90.000000 Sites (28) # SP a b c --- ---- -------- -------- -------- 0 Ta 0.141007 0.246333 0.769327 1 Ta 0.858993 0.246333 0.730673 2 Ta 0.858993 ...
#\#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...
Ta8 O20 1.0 12.604602 0.000000 -2.949019 0.000000 4.927692 0.000000 -0.000375 0.000000 5.595397 Ta O 8 20 direct 0.141007 0.246333 0.769327 Ta 0.858993 0.246333 0.730673 Ta 0.858993 0.753667 0.230673 Ta 0.141007 0.753667 0.269327 Ta 0.641007 0.746333 0.769327 Ta 0.358993 0.746333 0.730673 Ta 0.358993 0.253667 0.230673 ...
0.928
65.462
70.619
75.775
118.034
126.318
134.601
0.264
[[ 4.67973845e-03 -9.40829450e-04 -1.01160129e-03 -7.51697812e-10 2.63676884e-03 -1.56829872e-08] [-9.40829450e-04 6.35536371e-03 -2.28510270e-03 -3.20350322e-09 8.75277189e-04 -6.68360333e-08] [-1.01160129e-03 -2.28510270e-03 5.91209890e-03 5.25657204e-10 1.09953858e-03 1.09670071e-08] [-7.51697812e-10...
[[ 2.69573115e+02 7.52529532e+01 8.27599858e+01 -4.49686735e-12 -4.05842810e+01 6.70586857e-08] [ 7.52529532e+01 2.06457000e+02 9.68995468e+01 -3.35293430e-08 -2.27170486e+01 4.99999999e-04] [ 8.27599858e+01 9.68995468e+01 2.25551914e+02 4.49686735e-12 -2.57741716e+01 -6.70586857e-08] [-4.49686735e-12...
[[ 2.69584e+02 7.52560e+01 8.27580e+01 0.00000e+00 -4.05790e+01 0.00000e+00] [ 7.52560e+01 2.06457e+02 9.68965e+01 0.00000e+00 -2.27185e+01 5.00000e-04] [ 8.27580e+01 9.68965e+01 2.25545e+02 0.00000e+00 -2.57765e+01 0.00000e+00] [ 0.00000e+00 0.00000e+00 0.00000e+00 1.21578e+02 0.00000e+00 -5...
mp-104
Sb
2
166
63.591248
Full Formula (Sb2) Reduced Formula: Sb abc : 4.586604 4.586604 4.586604 angles: 57.052237 57.052224 57.052237 Sites (2) # SP a b c --- ---- -------- -------- -------- 0 Sb 0.266598 0.266598 0.266598 1 Sb 0.733402 0.733402 0.733402
#\#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...
Sb2 1.0 2.190375 -1.264614 3.826218 0.000000 2.529228 3.826218 -2.190375 -1.264614 3.826218 Sb 2 direct 0.266598 0.266598 0.266598 Sb 0.733402 0.733402 0.733402 Sb
2.740341
19.006017
23.780944
28.555871
29.768466
33.162322
36.556178
0.210619
[[ 1.58534388e-02 -5.22034928e-03 -5.75831490e-03 1.39881086e-02 -2.76063720e-05 -2.39411075e-05] [-5.22034928e-03 1.61598399e-02 -5.21964976e-03 -1.46702687e-02 -2.65489817e-05 -1.13868685e-05] [-5.75831490e-03 -5.21964976e-03 3.39759433e-02 4.75775253e-05 1.97373461e-04 5.35025092e-05] [ 1.39881086e-02...
[[ 9.22481628e+01 1.93045979e+01 1.86258888e+01 -1.81883490e+01 -6.27807930e-02 5.26450495e-02] [ 1.93045979e+01 9.11578528e+01 1.72491701e+01 1.92419500e+01 3.69870345e-09 3.19041000e-02] [ 1.86258888e+01 1.72491701e+01 3.52402732e+01 -1.65542720e-01 -1.44801977e-01 6.15276823e-02] [-1.81883490e+01...
[[ 9.22481628e+01 1.93046011e+01 1.86258856e+01 1.81883489e+01 6.27807883e-02 5.26450550e-02] [ 1.93046011e+01 9.11578460e+01 1.72491735e+01 -1.92419517e+01 0.00000000e+00 3.19041000e-02] [ 1.86258856e+01 1.72491735e+01 3.52402731e+01 1.65539423e-01 1.44801965e-01 6.15276950e-02] [ 1.81883489e+01...
mp-1042
HfSi
8
62
137.439747
Full Formula (Hf4 Si4) Reduced Formula: HfSi abc : 3.789487 5.252204 6.905424 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- -------- -------- 0 Hf 0.25 0.374139 0.675363 1 Hf 0.75 0.625861 0.324637 2 Hf 0.75 0.874139 0.824637 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...
Hf4 Si4 1.0 3.789487 0.000000 0.000000 0.000000 5.252204 0.000000 0.000000 0.000000 6.905424 Hf Si 4 4 direct 0.250000 0.374139 0.675363 Hf 0.750000 0.625861 0.324637 Hf 0.750000 0.874139 0.824637 Hf 0.250000 0.125861 0.175363 Hf 0.250000 0.859801 0.543329 Si 0.750000 0.140199 0.456671 Si 0.750000 0.359801 0.956671 Si ...
0.42289
91.747743
95.611362
99.474981
152.519258
152.654742
152.790227
0.240926
[[ 0.0035121 -0.00084781 -0.00066055 0. 0. 0. ] [-0.00084781 0.00553201 -0.00236982 0. 0. 0. ] [-0.00066055 -0.00236982 0.0052688 0. 0. 0. ] [ 0. 0. 0. 0.00693523 0. 0. ] [ 0. 0. ...
[[318.89958045 81.75204285 76.75135611 0. 0. 0. ] [ 81.75204285 244.86662278 120.38625591 0. 0. 0. ] [ 76.75135611 120.38625591 253.56652756 0. 0. 0. ] [ 0. 0. 0. 144.19135091 0. 0. ] [ 0. 0. ...
[[253.56652756 76.75135611 120.38625591 0. 0. 0. ] [ 76.75135611 318.89958045 81.75204285 0. 0. 0. ] [120.38625591 81.75204285 244.86662278 0. 0. 0. ] [ 0. 0. 0. 96.35968269 0. 0. ] [ 0. 0. ...
mp-10435
Y(AlSi)2
5
164
100.904911
Full Formula (Y1 Al2 Si2) Reduced Formula: Y(AlSi)2 abc : 4.209509 4.209509 6.575349 angles: 90.000000 90.000000 119.999992 Sites (5) # SP a b c --- ---- -------- -------- -------- 0 Y 0 0 0 1 Al 0.666667 0.333333 0.355122 2 Al 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...
Y1 Al2 Si2 1.0 4.209509 0.000000 0.000000 -2.104754 3.645542 0.000000 0.000000 0.000000 6.575349 Y Al Si 1 2 2 direct 0.000000 0.000000 0.000000 Y 0.666667 0.333333 0.355122 Al 0.333333 0.666667 0.644878 Al 0.666667 0.333333 0.739740 Si 0.333333 0.666667 0.260260 Si
0.83285
37.35462
40.461865
43.569111
76.924443
76.963923
77.003403
0.276333
[[ 1.16899153e-02 -3.88592021e-03 -3.28946028e-03 4.67294667e-03 -3.33624732e-05 -1.54092847e-05] [-3.88592021e-03 1.17318554e-02 -3.34069931e-03 -4.70510153e-03 2.82430634e-05 -5.81604328e-06] [-3.28946028e-03 -3.34069931e-03 1.06101580e-02 6.43148063e-05 5.96800719e-06 2.21391907e-05] [ 4.67294667e-03...
[[ 1.23995527e+02 4.99013341e+01 5.42541031e+01 -1.65024994e+01 7.78757367e-02 0.00000000e+00] [ 4.99013341e+01 1.23821975e+02 5.43578528e+01 1.63977341e+01 -8.55507617e-02 4.21092067e-02] [ 5.42541031e+01 5.43578528e+01 1.28186541e+02 -2.85016448e-01 0.00000000e+00 -5.24272000e-02] [-1.65024994e+01...
[[ 1.23995527e+02 4.99013341e+01 5.42541031e+01 -1.65024994e+01 7.78757367e-02 0.00000000e+00] [ 4.99013341e+01 1.23821975e+02 5.43578528e+01 1.63977341e+01 -8.55507617e-02 4.21092067e-02] [ 5.42541031e+01 5.43578528e+01 1.28186541e+02 -2.85016448e-01 0.00000000e+00 -5.24272000e-02] [-1.65024994e+01...
mp-10456
HfSiPt
12
62
195.309706
Full Formula (Hf4 Si4 Pt4) Reduced Formula: HfSiPt abc : 3.908367 6.596162 7.575951 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- -------- -------- 0 Hf 0.75 0.474394 0.677175 1 Hf 0.25 0.025606 0.177175 2 Hf 0.75 0.974394 0.822...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf4 Si4 Pt4 1.0 3.908367 0.000000 0.000000 0.000000 6.596162 0.000000 0.000000 0.000000 7.575951 Hf Si Pt 4 4 4 direct 0.750000 0.474394 0.677175 Hf 0.250000 0.025606 0.177175 Hf 0.750000 0.974394 0.822825 Hf 0.250000 0.525606 0.322825 Hf 0.250000 0.260422 0.877509 Si 0.250000 0.760422 0.622491 Si 0.750000 0.739578 0.1...
0.113006
99.840673
100.931373
102.022074
191.784799
192.145512
192.506225
0.276492
[[ 0.00465879 -0.00096747 -0.00181152 0. 0. 0. ] [-0.00096747 0.00361104 -0.00115433 0. 0. 0. ] [-0.00181152 -0.00115433 0.004811 0. 0. 0. ] [ 0. 0. 0. 0.00931131 0. 0. ] [ 0. 0. ...
[[295.24414261 124.16277866 140.9615555 0. 0. 0. ] [124.16277866 352.14892817 131.24488326 0. 0. 0. ] [140.9615555 131.24488326 292.42451462 0. 0. 0. ] [ 0. 0. 0. 107.3963304 0. 0. ] [ 0. 0. ...
[[292.42451462 140.9615555 131.24488326 0. 0. 0. ] [140.9615555 295.24414261 124.16277866 0. 0. 0. ] [131.24488326 124.16277866 352.14892817 0. 0. 0. ] [ 0. 0. 0. 106.30616241 0. 0. ] [ 0. 0. ...
mp-10457
HfSiPd
12
62
195.753369
Full Formula (Hf4 Si4 Pd4) Reduced Formula: HfSiPd abc : 3.891676 6.605937 7.614443 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- -------- -------- 0 Hf 0.25 0.527759 0.320919 1 Hf 0.75 0.472241 0.679081 2 Hf 0.25 0.027759 0.179...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf4 Si4 Pd4 1.0 3.891676 0.000000 0.000000 0.000000 6.605937 0.000000 0.000000 0.000000 7.614443 Hf Si Pd 4 4 4 direct 0.250000 0.527759 0.320919 Hf 0.750000 0.472241 0.679081 Hf 0.250000 0.027759 0.179081 Hf 0.750000 0.972241 0.820919 Hf 0.250000 0.258223 0.875769 Si 0.750000 0.741777 0.124231 Si 0.250000 0.758223 0.6...
0.220834
90.505244
92.475435
94.445626
169.081884
169.347839
169.613795
0.269011
[[ 0.00518767 -0.00078929 -0.00221058 0. 0. 0. ] [-0.00078929 0.00412187 -0.00158961 0. 0. 0. ] [-0.00221058 -0.00158961 0.00578371 0. 0. 0. ] [ 0. 0. 0. 0.01000451 0. 0. ] [ 0. 0. ...
[[262.24221505 99.40708801 127.55223601 0. 0. 0. ] [ 99.40708801 309.05399776 122.93532465 0. 0. 0. ] [127.55223601 122.93532465 255.43864248 0. 0. 0. ] [ 0. 0. 0. 99.95487259 0. 0. ] [ 0. 0. ...
[[255.43864248 127.55223601 122.93532465 0. 0. 0. ] [127.55223601 262.24221505 99.40708801 0. 0. 0. ] [122.93532465 99.40708801 309.05399776 0. 0. 0. ] [ 0. 0. 0. 94.50890746 0. 0. ] [ 0. 0. ...
mp-1046
NbSn2
48
70
1,099.837336
Full Formula (Nb16 Sn32) Reduced Formula: NbSn2 abc : 5.725257 9.934878 19.336192 angles: 90.000000 90.000000 90.000000 Sites (48) # SP a b c --- ---- ---- -------- -------- 0 Nb 0.25 0.25 0.377059 1 Nb 0.75 0.25 0.622941 2 Nb 0 0.5 0.372941...
#\#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...
Nb16 Sn32 1.0 5.725257 0.000000 0.000000 0.000000 9.934878 0.000000 0.000000 0.000000 19.336192 Nb Sn 16 32 direct 0.250000 0.250000 0.377059 Nb 0.750000 0.250000 0.622941 Nb 0.000000 0.500000 0.372941 Nb 0.500000 0.500000 0.127059 Nb 0.250000 0.750000 0.877059 Nb 0.750000 0.750000 0.122941 Nb 0.000000 0.000000 0.87294...
0.176559
48.099242
48.935319
49.771396
95.885475
96.016633
96.147791
0.282177
[[ 0.0075891 -0.00180431 -0.00273714 0. 0. 0. ] [-0.00180431 0.00664988 -0.00125427 0. 0. 0. ] [-0.00273714 -0.00125427 0.00778157 0. 0. 0. ] [ 0. 0. 0. 0.01990151 0. 0. ] [ 0. 0. ...
[[171.10690258 59.59005195 69.79125895 0. 0. 0. ] [ 59.59005195 175.84689106 49.30446544 0. 0. 0. ] [ 69.79125895 49.30446544 161.00477036 0. 0. 0. ] [ 0. 0. 0. 50.24743092 0. 0. ] [ 0. 0. ...
[[161.00477036 69.79125895 49.30446544 0. 0. 0. ] [ 69.79125895 171.10690258 59.59005195 0. 0. 0. ] [ 49.30446544 59.59005195 175.84689106 0. 0. 0. ] [ 0. 0. 0. 35.38905507 0. 0. ] [ 0. 0. ...
mp-10469
NbSiPt
12
62
186.026878
Full Formula (Nb4 Si4 Pt4) Reduced Formula: NbSiPt abc : 3.858884 6.486839 7.431574 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- -------- -------- 0 Nb 0.75 0.473167 0.665014 1 Nb 0.25 0.026833 0.165014 2 Nb 0.75 0.973167 0.834...
#\#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 Si4 Pt4 1.0 3.858884 0.000000 0.000000 0.000000 6.486839 0.000000 0.000000 0.000000 7.431574 Nb Si Pt 4 4 4 direct 0.750000 0.473167 0.665014 Nb 0.250000 0.026833 0.165014 Nb 0.750000 0.973167 0.834986 Nb 0.250000 0.526833 0.334986 Nb 0.250000 0.268786 0.874300 Si 0.250000 0.768786 0.625700 Si 0.750000 0.731214 0.1...
0.17153
79.221223
80.557431
81.893638
214.645668
214.952793
215.259919
0.333425
[[ 0.00538316 -0.00079312 -0.00282053 0. 0. 0. ] [-0.00079312 0.00400484 -0.00182377 0. 0. 0. ] [-0.00282053 -0.00182377 0.00614567 0. 0. 0. ] [ 0. 0. 0. 0.01174841 0. 0. ] [ 0. 0. ...
[[301.07051933 141.69664269 180.22418793 0. 0. 0. ] [141.69664269 355.40302877 170.49912548 0. 0. 0. ] [180.22418793 170.49912548 296.02580739 0. 0. 0. ] [ 0. 0. 0. 85.11793464 0. 0. ] [ 0. 0. ...
[[296.02580739 180.22418793 170.49912548 0. 0. 0. ] [180.22418793 301.07051933 141.69664269 0. 0. 0. ] [170.49912548 141.69664269 355.40302877 0. 0. 0. ] [ 0. 0. 0. 87.38405708 0. 0. ] [ 0. 0. ...
mp-10470
NbSiRh
12
62
179.62851
Full Formula (Nb4 Si4 Rh4) Reduced Formula: NbSiRh abc : 3.776583 6.454012 7.369643 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- -------- -------- 0 Nb 0.75 0.47449 0.673373 1 Nb 0.25 0.02551 0.173373 2 Nb 0.75 0.97449 0.826...
#\#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 Si4 Rh4 1.0 3.776583 0.000000 0.000000 0.000000 6.454012 0.000000 0.000000 0.000000 7.369643 Nb Si Rh 4 4 4 direct 0.750000 0.474490 0.673373 Nb 0.250000 0.025510 0.173373 Nb 0.750000 0.974490 0.826627 Nb 0.250000 0.525510 0.326627 Nb 0.250000 0.268603 0.875424 Si 0.250000 0.768603 0.624576 Si 0.750000 0.731397 0.1...
0.276074
109.306598
112.306694
115.306789
221.22281
221.400699
221.578588
0.283055
[[ 0.00422313 -0.00057669 -0.00207544 0. 0. 0. ] [-0.00057669 0.00333429 -0.00139619 0. 0. 0. ] [-0.00207544 -0.00139619 0.00505954 0. 0. 0. ] [ 0. 0. 0. 0.00805892 0. 0. ] [ 0. 0. ...
[[342.02276478 133.30697178 177.08498664 0. 0. 0. ] [133.30697178 391.05473291 162.59516651 0. 0. 0. ] [177.08498664 162.59516651 315.15554451 0. 0. 0. ] [ 0. 0. 0. 124.08615585 0. 0. ] [ 0. 0. ...
[[315.15554451 177.08498664 162.59516651 0. 0. 0. ] [177.08498664 342.02276478 133.30697178 0. 0. 0. ] [162.59516651 133.30697178 391.05473291 0. 0. 0. ] [ 0. 0. 0. 118.85461179 0. 0. ] [ 0. 0. ...
mp-10527
Y2AlSi2
10
71
204.806149
Full Formula (Y4 Al2 Si4) Reduced Formula: Y2AlSi2 abc : 4.078037 5.739265 8.750554 angles: 90.000000 90.000000 90.000000 Sites (10) # SP a b c --- ---- --- -------- -------- 0 Y 0.5 0 0.711014 1 Y 0.5 0 0.288986 2 Y 0 0.5 0.211014 ...
#\#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 Al2 Si4 1.0 4.078037 0.000000 0.000000 0.000000 5.739265 0.000000 0.000000 0.000000 8.750554 Y Al Si 4 2 4 direct 0.500000 0.000000 0.711014 Y 0.500000 0.000000 0.288986 Y 0.000000 0.500000 0.211014 Y 0.000000 0.500000 0.788986 Y 0.000000 0.000000 0.000000 Al 0.500000 0.500000 0.500000 Al 0.500000 0.709975 0.000000 ...
1.809932
40.619023
47.62566
54.632298
80.714401
84.143442
87.572482
0.261916
[[ 2.36343761e-02 -6.08950802e-03 -9.09404477e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.08950802e-03 8.14029433e-03 6.71604455e-05 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.09404477e-03 6.71604455e-05 1.08474770e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 8.66658080e+01 6.42359060e+01 7.22590726e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.42359060e+01 1.70463024e+02 5.27971466e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.22590726e+01 5.27971466e+01 1.52439260e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 1.52439260e+02 7.22590726e+01 5.27971466e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.22590726e+01 8.66658080e+01 6.42359060e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.27971466e+01 6.42359060e+01 1.70463024e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
mp-1057
Al3Ni2
5
164
69.482423
Full Formula (Al3 Ni2) Reduced Formula: Al3Ni2 abc : 4.042264 4.042264 4.910154 angles: 90.000000 90.000000 120.000002 Sites (5) # SP a b c --- ---- -------- -------- -------- 0 Al 0 0 0 1 Al 0.333333 0.666667 0.647545 2 Al 0.666667 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...
Al3 Ni2 1.0 4.042264 0.000000 0.000000 -2.021132 3.500703 0.000000 0.000000 0.000000 4.910154 Al Ni 3 2 direct 0.000000 0.000000 0.000000 Al 0.333333 0.666667 0.647545 Al 0.666667 0.333333 0.352455 Al 0.333333 0.666667 0.146688 Ni 0.666667 0.333333 0.853312 Ni
0.048358
85.0969
85.503588
85.910275
130.34579
130.382766
130.419742
0.230924
[[ 4.90720262e-03 -1.47061966e-03 -8.18138841e-04 8.46225762e-05 -3.59775086e-06 5.52128380e-06] [-1.47061966e-03 4.89348787e-03 -8.07349867e-04 -9.00256785e-05 -3.15815910e-06 1.10954570e-06] [-8.18138841e-04 -8.07349867e-04 4.06342727e-03 1.18008531e-06 -3.41630521e-06 4.27828401e-06] [ 8.46225762e-05...
[[ 2.39309719e+02 8.25541428e+01 6.45861029e+01 -1.11057498e+00 1.17272685e-01 -1.32808370e-01] [ 8.25541428e+01 2.39788596e+02 6.42642944e+01 1.25111261e+00 1.11821067e-01 -7.90683150e-02] [ 6.45861029e+01 6.42642944e+01 2.71870281e+02 0.00000000e+00 1.19680772e-01 -1.25237392e-01] [-1.11057498e+00...
[[ 2.39309719e+02 8.25541428e+01 6.45861029e+01 -1.11057498e+00 1.17272685e-01 -1.32808370e-01] [ 8.25541428e+01 2.39788596e+02 6.42642944e+01 1.25111261e+00 1.11821067e-01 -7.90683150e-02] [ 6.45861029e+01 6.42642944e+01 2.71870281e+02 0.00000000e+00 1.19680772e-01 -1.25237392e-01] [-1.11057498e+00...
mp-10597
Ag
2
194
36.163045
Full Formula (Ag2) Reduced Formula: Ag abc : 2.941367 2.941368 4.826540 angles: 90.000000 90.000000 120.000004 Sites (2) # SP a b c --- ---- -------- -------- ---- 0 Ag 0.333333 0.666667 0.25 1 Ag 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...
Ag2 1.0 2.941367 0.000000 0.000000 -1.470684 2.547299 0.000000 0.000000 0.000000 4.826540 Ag 2 direct 0.333333 0.666667 0.250000 Ag 0.666667 0.333333 0.750000 Ag
0.239574
27.247875
27.899373
28.550871
87.519647
87.540358
87.561069
0.355951
[[ 0.01265933 -0.00613222 -0.00264828 0. 0. 0. ] [-0.00613222 0.01278805 -0.00271347 0. 0. 0. ] [-0.00264828 -0.00271347 0.00896656 0. 0. 0. ] [ 0. 0. 0. 0.04150828 0. 0. ] [ 0. 0. ...
[[127.22986318 73.71720929 59.88578643 0. 0. 0. ] [ 73.71720929 126.27569749 59.986098 0. 0. 0. ] [ 59.88578643 59.986098 147.36586934 0. 0. 0. ] [ 0. 0. 0. 24.09158054 0. 0. ] [ 0. 0. ...
[[127.22986318 73.71720929 59.88578643 0. 0. 0. ] [ 73.71720929 126.27569749 59.986098 0. 0. 0. ] [ 59.88578643 59.986098 147.36586934 0. 0. 0. ] [ 0. 0. 0. 24.09158054 0. 0. ] [ 0. 0. ...
mp-10598
CuSn
4
194
77.524459
Full Formula (Cu2 Sn2) Reduced Formula: CuSn abc : 4.197770 4.197770 5.080083 angles: 90.000000 90.000000 120.000003 Sites (4) # SP a b c --- ---- -------- -------- ---- 0 Cu 0 0 0 1 Cu 0 0 0.5 2 Sn 0.333333 0.666667 0.75 3 Sn...
#\#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...
Cu2 Sn2 1.0 4.197770 0.000000 0.000000 -2.098885 3.635375 0.000000 0.000000 0.000000 5.080083 Cu Sn 2 2 direct 0.000000 0.000000 0.000000 Cu 0.000000 0.000000 0.500000 Cu 0.333333 0.666667 0.750000 Sn 0.666667 0.333333 0.250000 Sn
0.834197
31.492156
34.117959
36.743762
76.489644
76.504989
76.520333
0.305878
[[ 1.47916954e-02 -8.39330485e-03 -1.87420276e-03 0.00000000e+00 0.00000000e+00 5.99088430e-05] [-8.39330485e-03 1.45182969e-02 -2.02671857e-03 0.00000000e+00 0.00000000e+00 -8.55898393e-05] [-1.87420276e-03 -2.02671857e-03 8.35212528e-03 0.00000000e+00 0.00000000e+00 -1.56771091e-05] [ 0.00000000e+00...
[[1.13770407e+02 7.17678637e+01 4.29450063e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.17678637e+01 1.16566582e+02 4.43907637e+01 0.00000000e+00 0.00000000e+00 1.29799492e-01] [4.29450063e+01 4.43907637e+01 1.40138742e+02 0.00000000e+00 0.00000000e+00 6.97251100e-02] [0.00000000e+00 0.00000000e+00 0.0...
[[1.13770407e+02 7.17678637e+01 4.29450063e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.17678637e+01 1.16566582e+02 4.43907637e+01 0.00000000e+00 0.00000000e+00 1.29799492e-01] [4.29450063e+01 4.43907637e+01 1.40138742e+02 0.00000000e+00 0.00000000e+00 6.97251100e-02] [0.00000000e+00 0.00000000e+00 0.0...
mp-10608
Y3SnC
5
221
117.542544
Full Formula (Y3 Sn1 C1) Reduced Formula: Y3SnC abc : 4.898522 4.898522 4.898522 angles: 90.000000 90.000000 90.000000 Sites (5) # SP a b c --- ---- --- --- --- 0 Y 0.5 0 0.5 1 Y 0 0.5 0.5 2 Y 0.5 0.5 0 3 Sn 0 0 0 4 C 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...
Y3 Sn1 C1 1.0 4.898522 0.000000 0.000000 0.000000 4.898522 0.000000 0.000000 0.000000 4.898522 Y Sn C 3 1 1 direct 0.500000 0.000000 0.500000 Y 0.000000 0.500000 0.500000 Y 0.500000 0.500000 0.000000 Y 0.000000 0.000000 0.000000 Sn 0.500000 0.500000 0.500000 C
0.073654
62.222144
62.680432
63.138721
82.369435
82.369435
82.369435
0.196501
[[ 0.00593489 -0.00094389 -0.000944 0. 0. 0. ] [-0.00094389 0.00593475 -0.00094404 0. 0. 0. ] [-0.000944 -0.00094404 0.00593465 0. 0. 0. ] [ 0. 0. 0. 0.01761408 0. 0. ] [ 0. 0. ...
[[179.28200575 33.90818059 33.91151129 0. 0. 0. ] [ 33.90818059 179.28645925 33.91317474 0. 0. 0. ] [ 33.91151129 33.91317474 179.29071972 0. 0. 0. ] [ 0. 0. 0. 56.77274993 0. 0. ] [ 0. 0. ...
[[179.28200575 33.90818059 33.91151129 0. 0. 0. ] [ 33.90818059 179.28645925 33.91317474 0. 0. 0. ] [ 33.91151129 33.91317474 179.29071972 0. 0. 0. ] [ 0. 0. 0. 56.77274993 0. 0. ] [ 0. 0. ...
mp-10635
SnSb
8
225
236.847682
Full Formula (Sn4 Sb4) Reduced Formula: SnSb abc : 6.187137 6.187137 6.187137 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- --- --- --- 0 Sn 0 0 0.5 1 Sn 0 0.5 0 2 Sn 0.5 0 0 3 Sn 0.5 0.5 0.5 4 Sb 0 0 0 5 Sb 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...
Sn4 Sb4 1.0 6.187137 0.000000 0.000000 0.000000 6.187137 0.000000 0.000000 0.000000 6.187137 Sn Sb 4 4 direct 0.000000 0.000000 0.500000 Sn 0.000000 0.500000 0.000000 Sn 0.500000 0.000000 0.000000 Sn 0.500000 0.500000 0.500000 Sn 0.000000 0.000000 0.000000 Sb 0.000000 0.500000 0.500000 Sb 0.500000 0.000000 0.500000 Sb ...
1.850595
19.559105
23.178703
26.798301
50.133372
50.133372
50.133372
0.299699
[[ 0.00950028 -0.00142569 -0.00142567 0. 0. 0. ] [-0.00142569 0.00950033 -0.00142569 0. 0. 0. ] [-0.00142567 -0.00142569 0.00950029 0. 0. 0. ] [ 0. 0. 0. 0.07064341 0. 0. ] [ 0. 0. ...
[[111.15022135 19.62510145 19.62495888 0. 0. 0. ] [ 19.62510145 111.14972416 19.62510141 0. 0. 0. ] [ 19.62495888 19.62510141 111.15007505 0. 0. 0. ] [ 0. 0. 0. 14.15560254 0. 0. ] [ 0. 0. ...
[[111.15022135 19.62510145 19.62495888 0. 0. 0. ] [ 19.62510145 111.14972416 19.62510141 0. 0. 0. ] [ 19.62495888 19.62510141 111.15007505 0. 0. 0. ] [ 0. 0. 0. 14.15560254 0. 0. ] [ 0. 0. ...
mp-1067
LiAl
8
227
128.509432
Full Formula (Li4 Al4) Reduced Formula: LiAl abc : 4.504475 4.504475 6.333542 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- --- ---- ----- 0 Li 0.5 0.25 0.125 1 Li 0.5 0.75 0.875 2 Li 0 0.75 0.625 3 Li 0 0.25 0.375 4 Al 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...
Li4 Al4 1.0 4.504475 0.000000 0.000000 0.000000 4.504475 0.000000 0.000000 0.000000 6.333542 Li Al 4 4 direct 0.500000 0.250000 0.125000 Li 0.500000 0.750000 0.875000 Li 0.000000 0.750000 0.625000 Li 0.000000 0.250000 0.375000 Li 0.000000 0.750000 0.125000 Al 0.000000 0.250000 0.875000 Al 0.500000 0.250000 0.625000 Al ...
1.492646
34.965777
40.184929
45.404081
49.794381
49.794388
49.794396
0.182028
[[ 9.98025875e-03 2.16051207e-03 -5.44747160e-03 -7.31550449e-06 1.01646300e-05 1.51695979e-08] [ 2.16051207e-03 9.98036120e-03 -5.44751474e-03 -1.58508614e-06 2.78023365e-05 1.66325625e-07] [-5.44747160e-03 -5.44751474e-03 1.75909159e-02 3.99431951e-06 -2.93732667e-05 -1.60006713e-07] [-7.31550449e-06...
[[ 1.20973553e+02 -6.90757449e+00 3.53233856e+01 4.42058417e-02 0.00000000e+00 0.00000000e+00] [-6.90757449e+00 1.20972723e+02 3.53232250e+01 0.00000000e+00 -1.35954555e-01 0.00000000e+00] [ 3.53233856e+01 3.53232250e+01 7.87252157e+01 0.00000000e+00 5.85455483e-02 0.00000000e+00] [ 4.42058417e-02...
[[ 1.20973553e+02 -6.90757449e+00 3.53233856e+01 4.42058417e-02 0.00000000e+00 0.00000000e+00] [-6.90757449e+00 1.20972723e+02 3.53232250e+01 0.00000000e+00 -1.35954555e-01 0.00000000e+00] [ 3.53233856e+01 3.53232250e+01 7.87252157e+01 0.00000000e+00 5.85455483e-02 0.00000000e+00] [ 4.42058417e-02...
mp-10676
Sc2AlSi2
10
127
174.766317
Full Formula (Sc4 Al2 Si4) Reduced Formula: Sc2AlSi2 abc : 6.602151 6.602151 4.009469 angles: 90.000000 90.000000 90.000000 Sites (10) # SP a b c --- ---- -------- -------- --- 0 Sc 0.675784 0.824216 0.5 1 Sc 0.324216 0.175784 0.5 2 Sc 0.175784 0.675784 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...
Sc4 Al2 Si4 1.0 6.602151 0.000000 0.000000 0.000000 6.602151 0.000000 0.000000 0.000000 4.009469 Sc Al Si 4 2 4 direct 0.675784 0.824216 0.500000 Sc 0.324216 0.175784 0.500000 Sc 0.175784 0.675784 0.500000 Sc 0.824216 0.324216 0.500000 Sc 0.000000 0.000000 0.000000 Al 0.500000 0.500000 0.000000 Al 0.873668 0.626332 0.0...
0.26085
72.398555
74.269971
76.141388
101.396024
101.515756
101.635489
0.205914
[[ 0.00684868 -0.00211483 -0.00162619 0. 0. 0. ] [-0.00211483 0.00684868 -0.0016262 0. 0. 0. ] [-0.00162619 -0.0016262 0.00689939 0. 0. 0. ] [ 0. 0. 0. 0.01049831 0. 0. ] [ 0. 0. ...
[[181.81316063 70.24978636 59.41149714 0. 0. 0. ] [ 70.24978636 181.81338981 59.41163816 0. 0. 0. ] [ 59.41149714 59.41163816 172.94700253 0. 0. 0. ] [ 0. 0. 0. 95.25342114 0. 0. ] [ 0. 0. ...
[[181.81316063 70.24978636 59.41149714 0. 0. 0. ] [ 70.24978636 181.81338981 59.41163816 0. 0. 0. ] [ 59.41149714 59.41163816 172.94700253 0. 0. 0. ] [ 0. 0. 0. 95.25342114 0. 0. ] [ 0. 0. ...
mp-1069
HfSi2
12
63
196.804433
Full Formula (Hf4 Si8) Reduced Formula: HfSi2 abc : 3.683905 14.590833 3.661393 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- --- -------- ---- 0 Hf 0 0.894595 0.25 1 Hf 0 0.105405 0.75 2 Hf 0.5 0.394595 0.25 3 Hf 0.5 0.605405 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf4 Si8 1.0 3.683905 0.000000 0.000000 0.000000 14.590833 0.000000 0.000000 0.000000 3.661393 Hf Si 4 8 direct 0.000000 0.894595 0.250000 Hf 0.000000 0.105405 0.750000 Hf 0.500000 0.394595 0.250000 Hf 0.500000 0.605405 0.750000 Hf 0.500000 0.750197 0.250000 Si 0.500000 0.249803 0.750000 Si 0.500000 0.945730 0.750000 Si...
0.309202
91.009811
93.550952
96.092094
129.970469
131.919118
133.867767
0.213215
[[ 0.00532984 -0.00171342 -0.00139646 0. 0. 0. ] [-0.00171342 0.00655396 -0.00125414 0. 0. 0. ] [-0.00139646 -0.00125414 0.00453827 0. 0. 0. ] [ 0. 0. 0. 0.00956605 0. 0. ] [ 0. 0. ...
[[238.65464476 80.71238805 95.74018015 0. 0. 0. ] [ 80.71238805 188.39517462 76.89814549 0. 0. 0. ] [ 95.74018015 76.89814549 271.05865654 0. 0. 0. ] [ 0. 0. 0. 104.5364076 0. 0. ] [ 0. 0. ...
[[238.65464476 80.71238805 95.74018015 0. 0. 0. ] [ 80.71238805 188.39517462 76.89814549 0. 0. 0. ] [ 95.74018015 76.89814549 271.05865654 0. 0. 0. ] [ 0. 0. 0. 104.5364076 0. 0. ] [ 0. 0. ...
mp-10695
ZnS
8
216
161.968638
Full Formula (Zn4 S4) Reduced Formula: ZnS abc : 5.451010 5.451010 5.451010 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- ---- ---- 0 Zn 0 0 0 1 Zn 0 0.5 0.5 2 Zn 0.5 0 0.5 3 Zn 0.5 0.5 0 4 S 0.25 0.75 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...
Zn4 S4 1.0 5.451010 0.000000 0.000000 0.000000 5.451010 0.000000 0.000000 0.000000 5.451010 Zn S 4 4 direct 0.000000 0.000000 0.000000 Zn 0.000000 0.500000 0.500000 Zn 0.500000 0.000000 0.500000 Zn 0.500000 0.500000 0.000000 Zn 0.250000 0.750000 0.750000 S 0.250000 0.250000 0.250000 S 0.750000 0.750000 0.250000 S 0.750...
0.814109
30.667805
33.164499
35.661193
68.253065
68.253065
68.253065
0.290913
[[ 0.01787331 -0.00649479 -0.00649475 0. 0. 0. ] [-0.00649479 0.01787343 -0.00649483 0. 0. 0. ] [-0.00649475 -0.00649483 0.01787337 0. 0. 0. ] [ 0. 0. 0. 0.02185473 0. 0. ] [ 0. 0. ...
[[95.61133807 54.57399057 54.5740004 0. 0. 0. ] [54.57399057 95.61097295 54.57404844 0. 0. 0. ] [54.5740004 54.57404844 95.61119761 0. 0. 0. ] [ 0. 0. 0. 45.75668817 0. 0. ] [ 0. 0. ...
[[95.61133807 54.57399057 54.5740004 0. 0. 0. ] [54.57399057 95.61097295 54.57404844 0. 0. 0. ] [54.5740004 54.57404844 95.61119761 0. 0. 0. ] [ 0. 0. 0. 45.75668817 0. 0. ] [ 0. 0. ...
mp-10711
VSi2
9
180
115.022627
Full Formula (V3 Si6) Reduced Formula: VSi2 abc : 4.567445 4.567444 6.366577 angles: 90.000000 90.000000 119.999997 Sites (9) # SP a b c --- ---- -------- -------- -------- 0 V 0 0.5 0.166667 1 V 0.5 0.5 0.833333 2 V 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...
V3 Si6 1.0 4.567445 0.000000 0.000000 -2.283722 3.955523 0.000000 0.000000 0.000000 6.366577 V Si 3 6 direct 0.000000 0.500000 0.166667 V 0.500000 0.500000 0.833333 V 0.500000 0.000000 0.500000 V 0.837391 0.674783 0.500000 Si 0.162609 0.837391 0.833333 Si 0.674783 0.837391 0.166667 Si 0.162609 0.325217 0.500000 Si 0.83...
0.048199
146.344535
146.923804
147.503073
173.749509
174.49809
175.246671
0.171271
[[ 2.88471992e-03 -3.55142160e-04 -4.49345923e-04 0.00000000e+00 0.00000000e+00 -3.00118678e-07] [-3.55142160e-04 2.87512961e-03 -4.44517807e-04 0.00000000e+00 0.00000000e+00 4.19752190e-07] [-4.49345923e-04 -4.44517807e-04 2.49357420e-03 0.00000000e+00 0.00000000e+00 1.12898025e-06] [ 0.00000000e+00...
[[ 3.65498267e+02 5.68983112e+01 7.60063481e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.68983112e+01 3.66525736e+02 7.55920072e+01 0.00000000e+00 0.00000000e+00 -3.38816350e-02] [ 7.60063481e+01 7.55920072e+01 4.28202706e+02 0.00000000e+00 0.00000000e+00 -7.51035433e-02] [ 0.00000000e+00...
[[ 3.65498267e+02 5.68983112e+01 7.60063481e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.68983112e+01 3.66525736e+02 7.55920072e+01 0.00000000e+00 0.00000000e+00 -3.38816350e-02] [ 7.60063481e+01 7.55920072e+01 4.28202706e+02 0.00000000e+00 0.00000000e+00 -7.51035433e-02] [ 0.00000000e+00...
mp-10712
ScRh3C
5
221
69.265871
Full Formula (Sc1 Rh3 C1) Reduced Formula: ScRh3C abc : 4.106827 4.106827 4.106827 angles: 90.000000 90.000000 90.000000 Sites (5) # SP a b c --- ---- --- --- --- 0 Sc 0 0 0 1 Rh 0 0.5 0.5 2 Rh 0.5 0 0.5 3 Rh 0.5 0.5 0 4 C 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...
Sc1 Rh3 C1 1.0 4.106827 0.000000 0.000000 0.000000 4.106827 0.000000 0.000000 0.000000 4.106827 Sc Rh C 1 3 1 direct 0.000000 0.000000 0.000000 Sc 0.000000 0.500000 0.500000 Rh 0.500000 0.000000 0.500000 Rh 0.500000 0.500000 0.000000 Rh 0.500000 0.500000 0.500000 C
0.083357
89.723665
90.471578
91.219491
214.967767
214.967767
214.967767
0.315458
[[ 0.00366436 -0.00105687 -0.00105687 0. 0. 0. ] [-0.00105687 0.00366434 -0.00105686 0. 0. 0. ] [-0.00105687 -0.00105686 0.00366437 0. 0. 0. ] [ 0. 0. 0. 0.01228055 0. 0. ] [ 0. 0. ...
[[356.17353551 144.36477287 144.3645607 0. 0. 0. ] [144.36477287 356.17544264 144.3645265 0. 0. 0. ] [144.3645607 144.3645265 356.17320797 0. 0. 0. ] [ 0. 0. 0. 81.429567 0. 0. ] [ 0. 0. ...
[[356.17353551 144.36477287 144.3645607 0. 0. 0. ] [144.36477287 356.17544264 144.3645265 0. 0. 0. ] [144.3645607 144.3645265 356.17320797 0. 0. 0. ] [ 0. 0. 0. 81.429567 0. 0. ] [ 0. 0. ...
mp-10721
Ti2C
48
227
645.042687
Full Formula (Ti32 C16) Reduced Formula: Ti2C abc : 8.640313 8.640313 8.640313 angles: 90.000000 90.000000 90.000000 Sites (48) # SP a b c --- ---- ------- ------- ------- 0 Ti 0.74396 0.00604 0.00604 1 Ti 0.74396 0.24396 0.24396 2 Ti 0.50604 0.24396 0.00...
#\#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...
Ti32 C16 1.0 8.640313 0.000000 0.000000 0.000000 8.640313 0.000000 0.000000 0.000000 8.640313 Ti C 32 16 direct 0.743960 0.006040 0.006040 Ti 0.743960 0.243960 0.243960 Ti 0.506040 0.243960 0.006040 Ti 0.993960 0.493960 0.756040 Ti 0.756040 0.256040 0.756040 Ti 0.756040 0.493960 0.993960 Ti 0.993960 0.256040 0.993960 T...
1.067297
70.647921
78.188151
85.728382
138.937887
138.93789
138.937892
0.263067
[[ 8.15679921e-03 -2.87800925e-03 -2.88012307e-03 8.16589587e-07 8.22832305e-07 0.00000000e+00] [-2.87800925e-03 8.15666341e-03 -2.88008091e-03 8.16577636e-07 8.22820262e-07 0.00000000e+00] [-2.88012307e-03 -2.88008091e-03 8.16042466e-03 -2.31369204e-06 -2.33137990e-06 0.00000000e+00] [ 8.16589587e-07...
[[1.99357908e+02 1.08736506e+02 1.08737631e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.08736506e+02 1.99360869e+02 1.08738208e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.08737631e+02 1.08738208e+02 1.99297563e+02 3.19471267e-02 3.21914417e-02 0.00000000e+00] [0.00000000e+00 0.00000000e+00 3.1...
[[1.99357908e+02 1.08736506e+02 1.08737631e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.08736506e+02 1.99360869e+02 1.08738208e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.08737631e+02 1.08738208e+02 1.99297563e+02 3.19471267e-02 3.21914417e-02 0.00000000e+00] [0.00000000e+00 0.00000000e+00 3.1...
mp-1073
CaCd
2
221
57.213511
Full Formula (Ca1 Cd1) Reduced Formula: CaCd abc : 3.853300 3.853300 3.853300 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Ca 0 0 0 1 Cd 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...
Ca1 Cd1 1.0 3.853300 0.000000 0.000000 0.000000 3.853300 0.000000 0.000000 0.000000 3.853300 Ca Cd 1 1 direct 0.000000 0.000000 0.000000 Ca 0.500000 0.500000 0.500000 Cd
3.263904
11.547791
15.31688
19.085968
30.515286
30.515286
30.515286
0.285002
[[ 0.05775716 -0.02341656 -0.02341707 0. 0. 0. ] [-0.02341656 0.05775652 -0.02341631 0. 0. 0. ] [-0.02341707 -0.02341631 0.05775667 0. 0. 0. ] [ 0. 0. 0. 0.03609658 0. 0. ] [ 0. 0. ...
[[38.72807226 26.40877337 26.40896889 0. 0. 0. ] [26.40877337 38.72808775 26.40881217 0. 0. 0. ] [26.40896889 26.40881217 38.72830108 0. 0. 0. ] [ 0. 0. 0. 27.70345247 0. 0. ] [ 0. 0. ...
[[38.72807226 26.40877337 26.40896889 0. 0. 0. ] [26.40877337 38.72808775 26.40881217 0. 0. 0. ] [26.40896889 26.40881217 38.72830108 0. 0. 0. ] [ 0. 0. 0. 27.70345247 0. 0. ] [ 0. 0. ...
mp-10744
Si3Pt2
10
194
162.916084
Full Formula (Si6 Pt4) Reduced Formula: Si3Pt2 abc : 3.941629 3.941629 12.108263 angles: 90.000000 90.000000 119.999993 Sites (10) # SP a b c --- ---- -------- -------- -------- 0 Si 0.333333 0.666667 0.434816 1 Si 0.666667 0.333333 0.934816 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...
Si6 Pt4 1.0 3.941629 0.000000 0.000000 -1.970814 3.413551 0.000000 0.000000 0.000000 12.108263 Si Pt 6 4 direct 0.333333 0.666667 0.434816 Si 0.666667 0.333333 0.934816 Si 0.666667 0.333333 0.565184 Si 0.333333 0.666667 0.065184 Si 0.000000 0.000000 0.750000 Si 0.000000 0.000000 0.250000 Si 0.333333 0.666667 0.636990 P...
9.395314
12.6231
24.472156
36.321212
160.251298
160.933227
161.615156
0.427636
[[ 1.00772252e-02 -6.80937431e-03 -9.25262607e-04 8.88620446e-05 5.77194662e-05 1.06055314e-06] [-6.80937431e-03 9.93613938e-03 -9.07682492e-04 -1.29666196e-04 -5.03874720e-05 1.04040249e-06] [-9.25262607e-04 -9.07682492e-04 3.51147327e-03 1.18452178e-05 2.01501671e-05 -4.02491572e-06] [ 8.88620446e-05...
[[ 2.12208126e+02 1.54177597e+02 9.57700135e+01 0.00000000e+00 -6.41315850e-02 0.00000000e+00] [ 1.54177597e+02 2.15093837e+02 9.62248436e+01 5.98687867e-02 0.00000000e+00 0.00000000e+00] [ 9.57700135e+01 9.62248436e+01 3.34889534e+02 0.00000000e+00 -7.43135183e-02 3.24837617e-02] [ 0.00000000e+00...
[[ 2.12208126e+02 1.54177597e+02 9.57700135e+01 0.00000000e+00 -6.41315850e-02 0.00000000e+00] [ 1.54177597e+02 2.15093837e+02 9.62248436e+01 5.98687867e-02 0.00000000e+00 0.00000000e+00] [ 9.57700135e+01 9.62248436e+01 3.34889534e+02 0.00000000e+00 -7.43135183e-02 3.24837617e-02] [ 0.00000000e+00...
mp-10746
Mg2SiCu3
12
194
173.448272
Full Formula (Mg4 Cu6 Si2) Reduced Formula: Mg2Cu3Si abc : 5.033620 5.033619 7.904576 angles: 90.000000 90.000000 120.000005 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Mg 0.333333 0.666667 0.060727 1 Mg 0.666667 0.333333 0.560727 2 Mg 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...
Mg4 Si2 Cu6 1.0 5.033620 0.000000 0.000000 -2.516810 4.359242 0.000000 0.000000 0.000000 7.904576 Mg Cu Si 4 6 2 direct 0.333333 0.666667 0.060727 Mg 0.666667 0.333333 0.560727 Mg 0.666667 0.333333 0.939273 Mg 0.333333 0.666667 0.439273 Mg 0.168471 0.336942 0.750000 Cu 0.831529 0.168471 0.250000 Cu 0.336942 0.168471 0....
0.114513
63.00518
63.726206
64.447232
98.112797
98.116432
98.120067
0.233047
[[ 5.91010680e-03 -1.50356774e-03 -9.50226337e-04 0.00000000e+00 0.00000000e+00 -1.64152296e-06] [-1.50356774e-03 5.84459664e-03 -9.67940129e-04 0.00000000e+00 0.00000000e+00 2.37638565e-06] [-9.50226337e-04 -9.67940129e-04 5.28111527e-03 0.00000000e+00 0.00000000e+00 4.00536809e-06] [ 0.00000000e+00...
[[ 1.90750337e+02 5.64701871e+01 4.46715783e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.64701871e+01 1.93171900e+02 4.55658375e+01 0.00000000e+00 0.00000000e+00 -3.66653200e-02] [ 4.46715783e+01 4.55658375e+01 2.05743160e+02 0.00000000e+00 0.00000000e+00 -5.73853000e-02] [ 0.00000000e+00...
[[ 1.90750337e+02 5.64701871e+01 4.46715783e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.64701871e+01 1.93171900e+02 4.55658375e+01 0.00000000e+00 0.00000000e+00 -3.66653200e-02] [ 4.46715783e+01 4.55658375e+01 2.05743160e+02 0.00000000e+00 0.00000000e+00 -5.73853000e-02] [ 0.00000000e+00...
mp-10755
TiFeSb
12
216
212.137206
Full Formula (Ti4 Fe4 Sb4) Reduced Formula: TiFeSb abc : 5.964018 5.964018 5.964018 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- ---- ---- 0 Ti 0 0 0 1 Ti 0 0.5 0.5 2 Ti 0.5 0 0.5 3 Ti 0.5 0.5 0 4 Fe 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...
Ti4 Fe4 Sb4 1.0 5.964018 0.000000 0.000000 0.000000 5.964018 0.000000 0.000000 0.000000 5.964018 Ti Fe Sb 4 4 4 direct 0.000000 0.000000 0.000000 Ti 0.000000 0.500000 0.500000 Ti 0.500000 0.000000 0.500000 Ti 0.500000 0.500000 0.000000 Ti 0.250000 0.750000 0.750000 Fe 0.250000 0.250000 0.250000 Fe 0.750000 0.750000 0.2...
0.112626
52.196474
52.770416
53.344358
113.250275
113.401347
113.55242
0.298573
[[ 0.00615022 -0.00177735 -0.00160582 0. 0. 0. ] [-0.00177735 0.00615023 -0.00160587 0. 0. 0. ] [-0.00160582 -0.00160587 0.00650762 0. 0. 0. ] [ 0. 0. 0. 0.02135423 0. 0. ] [ 0. 0. ...
[[202.72174594 76.58009588 68.92102109 0. 0. 0. ] [ 76.58009588 202.72237083 68.92231687 0. 0. 0. ] [ 68.92102109 68.92231687 187.68079162 0. 0. 0. ] [ 0. 0. 0. 46.82913974 0. 0. ] [ 0. 0. ...
[[202.72174594 76.58009588 68.92102109 0. 0. 0. ] [ 76.58009588 202.72237083 68.92231687 0. 0. 0. ] [ 68.92102109 68.92231687 187.68079162 0. 0. 0. ] [ 0. 0. 0. 46.82913974 0. 0. ] [ 0. 0. ...
mp-10759
GeSe
8
225
182.099041
Full Formula (Ge4 Se4) Reduced Formula: GeSe abc : 5.668079 5.668079 5.668079 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- --- --- --- 0 Ge 0 0 0 1 Ge 0 0.5 0.5 2 Ge 0.5 0 0.5 3 Ge 0.5 0.5 0 4 Se 0 0 0.5 5 Se 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...
Ge4 Se4 1.0 5.668079 0.000000 0.000000 0.000000 5.668079 0.000000 0.000000 0.000000 5.668079 Ge Se 4 4 direct 0.000000 0.000000 0.000000 Ge 0.000000 0.500000 0.500000 Ge 0.500000 0.000000 0.500000 Ge 0.500000 0.500000 0.000000 Ge 0.000000 0.000000 0.500000 Se 0.000000 0.500000 0.000000 Se 0.500000 0.000000 0.000000 Se ...
1.020787
40.486967
44.619824
48.75268
58.191708
58.191711
58.191713
0.194657
[[ 0.00632384 -0.0002988 -0.00029818 0. 0. 0. ] [-0.0002988 0.00632396 -0.00029808 0. 0. 0. ] [-0.00029818 -0.00029808 0.0063269 0. 0. 0. ] [ 0. 0. 0. 0.03233435 0. 0. ] [ 0. 0. ...
[[158.87447114 7.87696885 7.85873626 0. 0. 0. ] [ 7.87696885 158.87132727 7.85616308 0. 0. 0. ] [ 7.85873626 7.85616308 158.79588215 0. 0. 0. ] [ 0. 0. 0. 30.92685857 0. 0. ] [ 0. 0. ...
[[158.87447114 7.87696885 7.85873626 0. 0. 0. ] [ 7.87696885 158.87132727 7.85616308 0. 0. 0. ] [ 7.85873626 7.85616308 158.79588215 0. 0. 0. ] [ 0. 0. 0. 30.92685857 0. 0. ] [ 0. 0. ...
mp-1078
CaCd2
12
194
310.575465
Full Formula (Ca4 Cd8) Reduced Formula: CaCd2 abc : 6.074620 6.074620 9.718479 angles: 90.000000 90.000000 120.000001 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Ca 0.333333 0.666667 0.059961 1 Ca 0.666667 0.333333 0.559961 2 Ca 0.666667 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca4 Cd8 1.0 6.074620 0.000000 0.000000 -3.037310 5.260775 0.000000 0.000000 0.000000 9.718479 Ca Cd 4 8 direct 0.333333 0.666667 0.059961 Ca 0.666667 0.333333 0.559961 Ca 0.666667 0.333333 0.940039 Ca 0.333333 0.666667 0.440039 Ca 0.000000 0.000000 0.000000 Cd 0.000000 0.000000 0.500000 Cd 0.340813 0.170406 0.250000 Cd...
0.066445
23.113757
23.265052
23.416348
40.269177
40.289064
40.308951
0.257878
[[ 0.01670404 -0.00501622 -0.00312697 0. 0. 0. ] [-0.00501622 0.01669989 -0.00315589 0. 0. 0. ] [-0.00312697 -0.00315589 0.01402709 0. 0. 0. ] [ 0. 0. 0. 0.04755114 0. 0. ] [ 0. 0. ...
[[71.62831352 25.62216822 21.73224747 0. 0. 0. ] [25.62216822 71.70491025 21.84431275 0. 0. 0. ] [21.73224747 21.84431275 81.04987429 0. 0. 0. ] [ 0. 0. 0. 21.02998889 0. 0. ] [ 0. 0. ...
[[71.62831352 25.62216822 21.73224747 0. 0. 0. ] [25.62216822 71.70491025 21.84431275 0. 0. 0. ] [21.73224747 21.84431275 81.04987429 0. 0. 0. ] [ 0. 0. 0. 21.02998889 0. 0. ] [ 0. 0. ...
mp-1082
VIr3
4
221
56.603381
Full Formula (V1 Ir3) Reduced Formula: VIr3 abc : 3.839554 3.839554 3.839554 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 V 0 0 0 1 Ir 0.5 0.5 0 2 Ir 0.5 0 0.5 3 Ir 0 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
V1 Ir3 1.0 3.839554 0.000000 0.000000 0.000000 3.839554 0.000000 0.000000 0.000000 3.839554 V Ir 1 3 direct 0.000000 0.000000 0.000000 V 0.500000 0.500000 0.000000 Ir 0.500000 0.000000 0.500000 Ir 0.000000 0.500000 0.500000 Ir
0.291309
208.864207
214.948601
221.032995
319.664542
319.664542
319.664542
0.22535
[[ 0.00242464 -0.00069094 -0.00069094 0. 0. 0. ] [-0.00069094 0.00242463 -0.00069094 0. 0. 0. ] [-0.00069094 -0.00069094 0.00242463 0. 0. 0. ] [ 0. 0. 0. 0.00382557 0. 0. ] [ 0. 0. ...
[[533.64288861 212.67477511 212.67492987 0. 0. 0. ] [212.67477511 533.64398558 212.67546078 0. 0. 0. ] [212.67492987 212.67546078 533.64366747 0. 0. 0. ] [ 0. 0. 0. 261.39877141 0. 0. ] [ 0. 0. ...
[[533.64288861 212.67477511 212.67492987 0. 0. 0. ] [212.67477511 533.64398558 212.67546078 0. 0. 0. ] [212.67492987 212.67546078 533.64366747 0. 0. 0. ] [ 0. 0. 0. 261.39877141 0. 0. ] [ 0. 0. ...
mp-1086
TaC
8
225
89.964942
Full Formula (Ta4 C4) Reduced Formula: TaC abc : 4.480823 4.480823 4.480823 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- --- --- --- 0 Ta 0 0 0 1 Ta 0 0.5 0.5 2 Ta 0.5 0 0.5 3 Ta 0.5 0.5 0 4 C 0.5 0 0 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...
Ta4 C4 1.0 4.480823 0.000000 0.000000 0.000000 4.480823 0.000000 0.000000 0.000000 4.480823 Ta C 4 4 direct 0.000000 0.000000 0.000000 Ta 0.000000 0.500000 0.500000 Ta 0.500000 0.000000 0.500000 Ta 0.500000 0.500000 0.000000 Ta 0.500000 0.000000 0.000000 C 0.500000 0.500000 0.500000 C 0.000000 0.000000 0.500000 C 0.000...
0.298672
208.364233
214.587492
220.810752
323.936233
323.936233
323.936233
0.22869
[[ 0.00149959 -0.00023529 -0.00023529 0. 0. 0. ] [-0.00023529 0.00149959 -0.00023529 0. 0. 0. ] [-0.00023529 -0.00023529 0.00149959 0. 0. 0. ] [ 0. 0. 0. 0.00568563 0. 0. ] [ 0. 0. ...
[[708.20931731 131.79961587 131.80049944 0. 0. 0. ] [131.79961587 708.20854284 131.79990729 0. 0. 0. ] [131.80049944 131.79990729 708.20819357 0. 0. 0. ] [ 0. 0. 0. 175.88188833 0. 0. ] [ 0. 0. ...
[[708.20931731 131.79961587 131.80049944 0. 0. 0. ] [131.79961587 708.20854284 131.79990729 0. 0. 0. ] [131.80049944 131.79990729 708.20819357 0. 0. 0. ] [ 0. 0. 0. 175.88188833 0. 0. ] [ 0. 0. ...
mp-10873
ScAlAu2
16
225
288.475721
Full Formula (Sc4 Al4 Au8) Reduced Formula: ScAlAu2 abc : 6.607489 6.607489 6.607489 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Sc 0.5 0 0 1 Sc 0.5 0.5 0.5 2 Sc 0 0 0.5 3 Sc 0 0.5 0 4 Al 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 Al4 Au8 1.0 6.607489 0.000000 0.000000 0.000000 6.607489 0.000000 0.000000 0.000000 6.607489 Sc Al Au 4 4 8 direct 0.500000 0.000000 0.000000 Sc 0.500000 0.500000 0.500000 Sc 0.000000 0.000000 0.500000 Sc 0.000000 0.500000 0.000000 Sc 0.000000 0.000000 0.000000 Al 0.000000 0.500000 0.500000 Al 0.500000 0.000000 0.5...
1.104021
20.661738
22.942837
25.223936
113.866191
113.866191
113.866191
0.405596
[[ 0.02627314 -0.01167255 -0.01167303 0. 0. 0. ] [-0.01167255 0.02627254 -0.01167257 0. 0. 0. ] [-0.01167303 -0.01167257 0.02627284 0. 0. 0. ] [ 0. 0. 0. 0.03006981 0. 0. ] [ 0. 0. ...
[[131.43413908 105.08109728 105.0819164 0. 0. 0. ] [105.08109728 131.43538005 105.08201189 0. 0. 0. ] [105.0819164 105.08201189 131.4361455 0. 0. 0. ] [ 0. 0. 0. 33.25594943 0. 0. ] [ 0. 0. ...
[[131.43413908 105.08109728 105.0819164 0. 0. 0. ] [105.08109728 131.43538005 105.08201189 0. 0. 0. ] [105.0819164 105.08201189 131.4361455 0. 0. 0. ] [ 0. 0. 0. 33.25594943 0. 0. ] [ 0. 0. ...
mp-10876
Ca3Al7Cu2
12
166
232.908095
Full Formula (Ca3 Al7 Cu2) Reduced Formula: Ca3Al7Cu2 abc : 9.193952 9.193952 9.193952 angles: 35.391275 35.391283 35.391275 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Ca 0 0 0 1 Ca 0.142852 0.142852 0.142852 2 Ca 0.857148 ...
#\#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...
Ca3 Al7 Cu2 1.0 2.794599 -1.613462 8.609048 0.000000 3.226924 8.609048 -2.794599 -1.613462 8.609048 Ca Al Cu 3 7 2 direct 0.000000 0.000000 0.000000 Ca 0.142852 0.142852 0.142852 Ca 0.857148 0.857148 0.857148 Ca 0.500000 0.500000 0.500000 Al 0.579063 0.073134 0.579063 Al 0.579063 0.579063 0.073134 Al 0.073134 0.579063 ...
0.065575
45.873116
46.152815
46.432514
65.067877
65.217613
65.367349
0.213699
[[ 9.59210376e-03 -2.45537735e-03 -1.67754676e-03 9.40325494e-04 4.40173707e-07 6.40047790e-06] [-2.45537735e-03 9.59661002e-03 -1.67615379e-03 -9.02854047e-04 -1.12675236e-07 -1.63838808e-06] [-1.67754676e-03 -1.67615379e-03 7.79800856e-03 -8.98910070e-06 -7.69812331e-08 -1.11936872e-06] [ 9.40325494e-04...
[[ 1.19738426e+02 3.61311588e+01 3.35205821e+01 -3.82341245e+00 1.09298469e-09 -2.82286733e-02] [ 3.61311588e+01 1.19633239e+02 3.34915616e+01 3.56746933e+00 0.00000000e+00 0.00000000e+00] [ 3.35205821e+01 3.34915616e+01 1.42647875e+02 4.84822353e-07 0.00000000e+00 0.00000000e+00] [-3.82341245e+00...
[[ 1.19738426e+02 3.61311591e+01 3.35205818e+01 3.82341235e+00 0.00000000e+00 -2.82286733e-02] [ 3.61311591e+01 1.19633239e+02 3.34915619e+01 -3.56746892e+00 0.00000000e+00 0.00000000e+00] [ 3.35205818e+01 3.34915619e+01 1.42647875e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.82341235e+00...
mp-10877
Ca(Al2Cu)4
26
139
404.14144
Full Formula (Ca2 Al16 Cu8) Reduced Formula: Ca(Al2Cu)4 abc : 8.849625 8.849625 5.160404 angles: 90.000000 90.000000 90.000000 Sites (26) # SP a b c --- ---- -------- -------- ---- 0 Ca 0 0 0 1 Ca 0.5 0.5 0.5 2 Al 0 0.347925 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca2 Al16 Cu8 1.0 8.849625 0.000000 0.000000 0.000000 8.849625 0.000000 0.000000 0.000000 5.160404 Ca Al Cu 2 16 8 direct 0.000000 0.000000 0.000000 Ca 0.500000 0.500000 0.500000 Ca 0.000000 0.347925 0.000000 Al 0.652075 0.000000 0.000000 Al 0.347925 0.000000 0.000000 Al 0.000000 0.652075 0.000000 Al 0.000000 0.779851 0...
0.023168
62.752214
62.8976
63.042987
92.860506
92.86051
92.860514
0.223713
[[ 0.00668204 -0.00190538 -0.00118823 0. 0. 0. ] [-0.00190538 0.00668224 -0.00118816 0. 0. 0. ] [-0.00118823 -0.00118816 0.00596811 0. 0. 0. ] [ 0. 0. 0. 0.01655674 0. 0. ] [ 0. 0. ...
[[174.40773574 57.95664781 46.26240656 0. 0. 0. ] [ 57.95664781 174.40153384 46.2597751 0. 0. 0. ] [ 46.26240656 46.2597751 185.97769666 0. 0. 0. ] [ 0. 0. 0. 60.39835736 0. 0. ] [ 0. 0. ...
[[174.40773574 57.95664781 46.26240656 0. 0. 0. ] [ 57.95664781 174.40153384 46.2597751 0. 0. 0. ] [ 46.26240656 46.2597751 185.97769666 0. 0. 0. ] [ 0. 0. 0. 60.39835736 0. 0. ] [ 0. 0. ...
mp-10883
AlCrCo2
16
225
186.136645
Full Formula (Al4 Cr4 Co8) Reduced Formula: AlCrCo2 abc : 5.709665 5.709665 5.709665 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Al 0 0 0 1 Al 0 0.5 0.5 2 Al 0.5 0 0.5 3 Al 0.5 0.5 0 4 Cr 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Al4 Cr4 Co8 1.0 5.709665 0.000000 0.000000 0.000000 5.709665 0.000000 0.000000 0.000000 5.709665 Al Cr Co 4 4 8 direct 0.000000 0.000000 0.000000 Al 0.000000 0.500000 0.500000 Al 0.500000 0.000000 0.500000 Al 0.500000 0.500000 0.000000 Al 0.000000 0.500000 0.000000 Cr 0.000000 0.000000 0.500000 Cr 0.500000 0.500000 0.5...
1.497787
80.959426
93.085417
105.211407
203.115085
203.115172
203.115259
0.301222
[[ 0.00733565 -0.00284786 -0.00284439 0. 0. 0. ] [-0.00284786 0.00733105 -0.00284741 0. 0. 0. ] [-0.00284439 -0.00284741 0.00733594 0. 0. 0. ] [ 0. 0. 0. 0.00701209 0. 0. ] [ 0. 0. ...
[[268.50768668 170.4370921 170.26387382 0. 0. 0. ] [170.4370921 268.80700296 170.42033032 0. 0. 0. ] [170.26387382 170.42033032 268.48004506 0. 0. 0. ] [ 0. 0. 0. 142.61087201 0. 0. ] [ 0. 0. ...
[[268.50768668 170.4370921 170.26387382 0. 0. 0. ] [170.4370921 268.80700296 170.42033032 0. 0. 0. ] [170.26387382 170.42033032 268.48004506 0. 0. 0. ] [ 0. 0. 0. 142.61087201 0. 0. ] [ 0. 0. ...
mp-10884
AlFeCo2
16
225
185.504897
Full Formula (Al4 Fe4 Co8) Reduced Formula: AlFeCo2 abc : 5.703198 5.703198 5.703198 angles: 90.000000 90.000020 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Al 1 1 0 1 Al 1 0.5 0.5 2 Al 0.5 1 0.5 3 Al 0.5 0.5 0 4 Fe 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...
Al4 Fe4 Co8 1.0 5.703198 0.000000 -0.000001 0.000000 5.703198 -0.000000 -0.000001 -0.000000 5.703198 Al Fe Co 4 4 8 direct 1.000000 1.000000 0.000000 Al 1.000000 0.500000 0.500000 Al 0.500000 1.000000 0.500000 Al 0.500000 0.500000 0.000000 Al 0.500000 1.000000 1.000000 Fe 0.500000 0.500000 0.500000 Fe 1.000000 1.000000...
1.015349
89.064077
98.102814
107.14155
187.834613
187.880732
187.926851
0.277627
[[ 6.33217737e-03 -2.28785498e-03 -2.34252517e-03 3.92592506e-07 1.55909190e-09 -2.66499043e-11] [-2.28785498e-03 6.46420774e-03 -2.27947381e-03 4.20790604e-07 -9.36994038e-10 -2.71101451e-11] [-2.34252517e-03 -2.27947381e-03 6.34715521e-03 3.89086894e-07 1.54422489e-09 1.62480559e-11] [ 3.92592506e-07...
[[ 2.67862033e+02 1.48466069e+02 1.52178110e+02 -3.17919214e-02 -7.19898400e-05 1.22490012e-06] [ 1.48466069e+02 2.59419215e+02 1.47959959e+02 -3.15358493e-02 -3.04052227e-05 1.21006833e-06] [ 1.52178110e+02 1.47959959e+02 2.66852135e+02 -3.16501685e-02 -7.15965775e-05 5.29538691e-07] [-3.17919214e-02...
[[ 2.67862033e+02 1.48466069e+02 1.52178110e+02 -3.17795367e-02 0.00000000e+00 0.00000000e+00] [ 1.48466069e+02 2.59419215e+02 1.47959959e+02 -3.15076617e-02 0.00000000e+00 0.00000000e+00] [ 1.52178110e+02 1.47959959e+02 2.66852135e+02 -3.16213850e-02 0.00000000e+00 0.00000000e+00] [-3.17795367e-02...
mp-10886
Al3Cu2
5
164
74.926001
Full Formula (Al3 Cu2) Reduced Formula: Al3Cu2 abc : 4.142530 4.142530 5.041627 angles: 90.000000 90.000000 120.000001 Sites (5) # SP a b c --- ---- -------- -------- -------- 0 Al 0 0 0 1 Al 0.333333 0.666667 0.351472 2 Al 0.666667 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...
Al3 Cu2 1.0 4.142530 0.000000 0.000000 -2.071265 3.587536 0.000000 0.000000 0.000000 5.041627 Al Cu 3 2 direct 0.000000 0.000000 0.000000 Al 0.333333 0.666667 0.351472 Al 0.666667 0.333333 0.648528 Al 0.333333 0.666667 0.840489 Cu 0.666667 0.333333 0.159511 Cu
2.318725
36.42271
44.86763
53.31255
102.127304
102.134362
102.14142
0.308406
[[ 8.41585741e-03 -4.25094463e-03 -8.06399094e-04 -7.01983090e-03 -4.52158538e-06 -4.68351629e-05] [-4.25094463e-03 8.26007703e-03 -8.05530452e-04 6.97475713e-03 1.23359474e-05 1.81390982e-05] [-8.06399094e-04 -8.05530452e-04 4.84151468e-03 -8.69744950e-05 -1.37009035e-06 1.71942301e-05] [-7.01983090e-03...
[[ 1.81888340e+02 7.83229549e+01 4.37418953e+01 2.31512923e+01 1.16265048e-01 1.64088077e-01] [ 7.83229549e+01 1.85273634e+02 4.34526808e+01 -2.32876397e+01 -5.77783900e-02 4.72437717e-02] [ 4.37418953e+01 4.34526808e+01 2.21075744e+02 7.32350102e-01 -6.14803350e-02 -1.14499883e-01] [ 2.31512923e+01...
[[ 1.81888340e+02 7.83229549e+01 4.37418953e+01 2.31512923e+01 1.16265048e-01 1.64088077e-01] [ 7.83229549e+01 1.85273634e+02 4.34526808e+01 -2.32876397e+01 -5.77783900e-02 4.72437717e-02] [ 4.37418953e+01 4.34526808e+01 2.21075744e+02 7.32350102e-01 -6.14803350e-02 -1.14499883e-01] [ 2.31512923e+01...
mp-10887
HfAlCu2
16
225
240.047696
Full Formula (Hf4 Al4 Cu8) Reduced Formula: HfAlCu2 abc : 6.214877 6.214877 6.214877 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Hf 0.5 0 0 1 Hf 0.5 0.5 0.5 2 Hf 0 0 0.5 3 Hf 0 0.5 0 4 Al 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...
Hf4 Al4 Cu8 1.0 6.214877 0.000000 0.000000 0.000000 6.214877 0.000000 0.000000 0.000000 6.214877 Hf Al Cu 4 4 8 direct 0.500000 0.000000 0.000000 Hf 0.500000 0.500000 0.500000 Hf 0.000000 0.000000 0.500000 Hf 0.000000 0.500000 0.000000 Hf 0.000000 0.000000 0.000000 Al 0.000000 0.500000 0.500000 Al 0.500000 0.000000 0.5...
0.707012
49.449689
52.94584
56.441992
134.711678
134.711725
134.711772
0.326248
[[ 0.01068961 -0.00410444 -0.00410818 0. 0. 0. ] [-0.00410444 0.01069073 -0.00410738 0. 0. 0. ] [-0.00410818 -0.00410738 0.01068292 0. 0. 0. ] [ 0. 0. 0. 0.01397837 0. 0. ] [ 0. 0. ...
[[179.72638396 112.117067 112.22173168 0. 0. 0. ] [112.117067 179.69209996 112.20344083 0. 0. 0. ] [112.22173168 112.20344083 179.9029872 0. 0. 0. ] [ 0. 0. 0. 71.53909781 0. 0. ] [ 0. 0. ...
[[179.72638396 112.117067 112.22173168 0. 0. 0. ] [112.117067 179.69209996 112.20344083 0. 0. 0. ] [112.22173168 112.20344083 179.9029872 0. 0. 0. ] [ 0. 0. 0. 71.53909781 0. 0. ] [ 0. 0. ...
mp-1089
TiIr3
4
221
58.364183
Full Formula (Ti1 Ir3) Reduced Formula: TiIr3 abc : 3.878961 3.878961 3.878961 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Ti 0 0 0 1 Ir 0.5 0.5 0 2 Ir 0.5 0 0.5 3 Ir 0 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ti1 Ir3 1.0 3.878961 0.000000 0.000000 0.000000 3.878961 0.000000 0.000000 0.000000 3.878961 Ti Ir 1 3 direct 0.000000 0.000000 0.000000 Ti 0.500000 0.500000 0.000000 Ir 0.500000 0.000000 0.500000 Ir 0.000000 0.500000 0.500000 Ir
0.978354
147.33027
161.744381
176.158491
294.463907
294.463907
294.463907
0.267861
[[ 0.00385716 -0.00136258 -0.00136258 0. 0. 0. ] [-0.00136258 0.00385716 -0.00136258 0. 0. 0. ] [-0.00136258 -0.00136258 0.00385717 0. 0. 0. ] [ 0. 0. 0. 0.0043528 0. 0. ] [ 0. 0. ...
[[422.18459412 230.60378347 230.60393924 0. 0. 0. ] [230.60378347 422.18397399 230.6036471 0. 0. 0. ] [230.60393924 230.6036471 422.18385746 0. 0. 0. ] [ 0. 0. 0. 229.73731517 0. 0. ] [ 0. 0. ...
[[422.18459412 230.60378347 230.60393924 0. 0. 0. ] [230.60378347 422.18397399 230.6036471 0. 0. 0. ] [230.60393924 230.6036471 422.18385746 0. 0. 0. ] [ 0. 0. 0. 229.73731517 0. 0. ] [ 0. 0. ...
mp-10890
LiAl3
4
221
65.258917
Full Formula (Li1 Al3) Reduced Formula: LiAl3 abc : 4.026057 4.026057 4.026057 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Li 0 0 0 1 Al 0.5 0.5 0 2 Al 0.5 0 0.5 3 Al 0 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Li1 Al3 1.0 4.026057 0.000000 0.000000 0.000000 4.026057 0.000000 0.000000 0.000000 4.026057 Li Al 1 3 direct 0.000000 0.000000 0.000000 Li 0.500000 0.500000 0.000000 Al 0.500000 0.000000 0.500000 Al 0.000000 0.500000 0.500000 Al
0.131852
43.228891
43.798874
44.368857
64.08862
64.08862
64.08862
0.221694
[[ 0.00797956 -0.00138921 -0.00138922 0. 0. 0. ] [-0.00138921 0.00797956 -0.00138922 0. 0. 0. ] [-0.00138922 -0.00138922 0.00797957 0. 0. 0. ] [ 0. 0. 0. 0.02606276 0. 0. ] [ 0. 0. ...
[[135.24705181 28.50945108 28.50945417 0. 0. 0. ] [ 28.50945108 135.24698074 28.50943653 0. 0. 0. ] [ 28.50945417 28.50943653 135.24686601 0. 0. 0. ] [ 0. 0. 0. 38.36892077 0. 0. ] [ 0. 0. ...
[[135.24705181 28.50945108 28.50945417 0. 0. 0. ] [ 28.50945108 135.24698074 28.50943653 0. 0. 0. ] [ 28.50945417 28.50943653 135.24686601 0. 0. 0. ] [ 0. 0. 0. 38.36892077 0. 0. ] [ 0. 0. ...
mp-10891
MnAlPd2
16
225
236.731363
Full Formula (Mn4 Al4 Pd8) Reduced Formula: MnAlPd2 abc : 6.186124 6.186124 6.186124 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Mn 0 0 0.5 1 Mn 0 0.5 0 2 Mn 0.5 0 0 3 Mn 0.5 0.5 0.5 4 Al 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...
Mn4 Al4 Pd8 1.0 6.186124 0.000000 0.000000 0.000000 6.186124 0.000000 0.000000 0.000000 6.186124 Mn Al Pd 4 4 8 direct 0.000000 0.000000 0.500000 Mn 0.000000 0.500000 0.000000 Mn 0.500000 0.000000 0.000000 Mn 0.500000 0.500000 0.500000 Mn 0.000000 0.000000 0.000000 Al 0.000000 0.500000 0.500000 Al 0.500000 0.000000 0.5...
8.780753
17.994608
33.795229
49.59585
141.404479
141.404479
141.404479
0.389319
[[ 0.04060617 -0.01912572 -0.01912302 0. 0. 0. ] [-0.01912572 0.04061209 -0.01912901 0. 0. 0. ] [-0.01912302 -0.01912901 0.04060914 0. 0. 0. ] [ 0. 0. 0. 0.01297375 0. 0. ] [ 0. 0. ...
[[152.56511835 135.82379817 135.82360512 0. 0. 0. ] [135.82379817 152.56377319 135.82544178 0. 0. 0. ] [135.82360512 135.82544178 152.56572782 0. 0. 0. ] [ 0. 0. 0. 77.07874203 0. 0. ] [ 0. 0. ...
[[152.56511835 135.82379817 135.82360512 0. 0. 0. ] [135.82379817 152.56377319 135.82544178 0. 0. 0. ] [135.82360512 135.82544178 152.56572782 0. 0. 0. ] [ 0. 0. 0. 77.07874203 0. 0. ] [ 0. 0. ...
mp-10892
MnAlPt
6
194
88.360823
Full Formula (Mn2 Al2 Pt2) Reduced Formula: MnAlPt abc : 4.350683 4.350683 5.390316 angles: 90.000000 90.000000 119.999994 Sites (6) # SP a b c --- ---- -------- -------- ---- 0 Mn 0 0 0 1 Mn 0 0 0.5 2 Al 0.333333 0.666667 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...
Mn2 Al2 Pt2 1.0 4.350683 0.000000 0.000000 -2.175341 3.767802 0.000000 0.000000 0.000000 5.390316 Mn Al Pt 2 2 2 direct 0.000000 0.000000 0.000000 Mn 0.000000 0.000000 0.500000 Mn 0.333333 0.666667 0.750000 Al 0.666667 0.333333 0.250000 Al 0.333333 0.666667 0.250000 Pt 0.666667 0.333333 0.750000 Pt
1.889947
34.881914
41.077826
47.273738
116.301202
122.912557
129.523912
0.349648
[[ 5.92627430e-03 -3.00052104e-03 -1.04876016e-03 1.81125025e-05 0.00000000e+00 1.05755057e-05] [-3.00052104e-03 5.87949014e-03 -1.05187909e-03 -1.12112707e-05 0.00000000e+00 7.90053318e-06] [-1.04876016e-03 -1.05187909e-03 6.99491957e-03 5.57376631e-06 0.00000000e+00 1.55837169e-05] [ 1.81125025e-05...
[[ 2.48408489e+02 1.37124769e+02 5.78654550e+01 -6.88076850e-02 0.00000000e+00 -2.70474727e-01] [ 1.37124769e+02 2.50480053e+02 5.82265006e+01 0.00000000e+00 0.00000000e+00 -2.54307545e-01] [ 5.78654550e+01 5.82265006e+01 1.60393215e+02 -2.70096017e-02 0.00000000e+00 -2.09446343e-01] [-6.88076850e-02...
[[ 2.48408489e+02 1.37124769e+02 5.78654550e+01 -6.88076850e-02 0.00000000e+00 -2.70474727e-01] [ 1.37124769e+02 2.50480053e+02 5.82265006e+01 0.00000000e+00 0.00000000e+00 -2.54307545e-01] [ 5.78654550e+01 5.82265006e+01 1.60393215e+02 -2.70096017e-02 0.00000000e+00 -2.09446343e-01] [-6.88076850e-02...
mp-10895
Mn2AlV
16
225
196.893586
Full Formula (Mn8 Al4 V4) Reduced Formula: Mn2AlV abc : 5.817600 5.817600 5.817600 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Mn 0.25 0.75 0.25 1 Mn 0.25 0.75 0.75 2 Mn 0.25 0.25 0.75 3 Mn 0.25 0.25 0.25 4 Mn ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mn8 Al4 V4 1.0 5.817600 0.000000 0.000000 0.000000 5.817600 0.000000 0.000000 0.000000 5.817600 Mn Al V 8 4 4 direct 0.250000 0.750000 0.250000 Mn 0.250000 0.750000 0.750000 Mn 0.250000 0.250000 0.750000 Mn 0.250000 0.250000 0.250000 Mn 0.750000 0.750000 0.750000 Mn 0.750000 0.750000 0.250000 Mn 0.750000 0.250000 0.250...
0.412584
93.95281
97.829152
101.705495
184.521486
184.521486
184.521486
0.274723
[[ 0.00541914 -0.00180633 -0.00180647 0. 0. 0. ] [-0.00180633 0.00541923 -0.00180635 0. 0. 0. ] [-0.00180647 -0.00180635 0.00541935 0. 0. 0. ] [ 0. 0. 0. 0.00810516 0. 0. ] [ 0. 0. ...
[[276.79291136 138.38930308 138.39262551 0. 0. 0. ] [138.38930308 276.78274173 138.38619612 0. 0. 0. ] [138.39262551 138.38619612 276.78146809 0. 0. 0. ] [ 0. 0. 0. 123.37812432 0. 0. ] [ 0. 0. ...
[[276.79291136 138.38930308 138.39262551 0. 0. 0. ] [138.38930308 276.78274173 138.38619612 0. 0. 0. ] [138.39262551 138.38619612 276.78146809 0. 0. 0. ] [ 0. 0. 0. 123.37812432 0. 0. ] [ 0. 0. ...
mp-10901
Al3Pd2
5
164
81.395088
Full Formula (Al3 Pd2) Reduced Formula: Al3Pd2 abc : 4.248026 4.248026 5.208266 angles: 90.000000 90.000000 119.999996 Sites (5) # SP a b c --- ---- -------- -------- -------- 0 Al 0 0 0 1 Al 0.666667 0.333333 0.354742 2 Al 0.333333 0.66666...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Al3 Pd2 1.0 4.248026 0.000000 0.000000 -2.124013 3.678899 0.000000 0.000000 0.000000 5.208266 Al Pd 3 2 direct 0.000000 0.000000 0.000000 Al 0.666667 0.333333 0.354742 Al 0.333333 0.666667 0.645258 Al 0.666667 0.333333 0.842148 Pd 0.333333 0.666667 0.157852 Pd
0.113062
62.354214
63.032577
63.71094
128.327581
128.601571
128.875562
0.289347
[[ 6.26838774e-03 -2.10536262e-03 -1.37254764e-03 9.91386889e-04 -1.16745647e-07 -1.83414868e-06] [-2.10536262e-03 6.25364866e-03 -1.36456203e-03 -9.69829336e-04 -2.36684246e-06 5.14100347e-06] [-1.37254764e-03 -1.36456203e-03 4.95546523e-03 -2.87495371e-07 8.07617723e-07 -1.08883440e-06] [ 9.91386889e-04...
[[ 2.07534455e+02 8.64675304e+01 8.12918875e+01 -7.34722126e+00 0.00000000e+00 0.00000000e+00] [ 8.64675304e+01 2.07812534e+02 8.11741779e+01 6.98422675e+00 4.14565200e-02 -5.06716333e-02] [ 8.12918875e+01 8.11741779e+01 2.46665873e+02 -1.08262450e-01 0.00000000e+00 0.00000000e+00] [-7.34722126e+00...
[[ 2.07534455e+02 8.64675304e+01 8.12918875e+01 -7.34722126e+00 0.00000000e+00 0.00000000e+00] [ 8.64675304e+01 2.07812534e+02 8.11741779e+01 6.98422675e+00 4.14565200e-02 -5.06716333e-02] [ 8.12918875e+01 8.11741779e+01 2.46665873e+02 -1.08262450e-01 0.00000000e+00 0.00000000e+00] [-7.34722126e+00...
mp-10904
AlPt
8
198
118.95738
Full Formula (Al4 Pt4) Reduced Formula: AlPt abc : 4.918097 4.918097 4.918097 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- -------- -------- -------- 0 Al 0.844037 0.844037 0.844037 1 Al 0.655963 0.155963 0.344037 2 Al 0.344037 0....
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Al4 Pt4 1.0 4.918097 0.000000 0.000000 0.000000 4.918097 0.000000 0.000000 0.000000 4.918097 Al Pt 4 4 direct 0.844037 0.844037 0.844037 Al 0.655963 0.155963 0.344037 Al 0.344037 0.655963 0.155963 Al 0.155963 0.344037 0.655963 Al 0.154853 0.154853 0.154853 Pt 0.345147 0.845147 0.654853 Pt 0.654853 0.345147 0.845147 Pt ...
0.01359
73.486309
73.586179
73.68605
184.17776
184.17776
184.17776
0.323709
[[ 0.0048542 -0.00152224 -0.00152208 0. 0. 0. ] [-0.00152224 0.00485398 -0.00152204 0. 0. 0. ] [-0.00152208 -0.00152204 0.00485407 0. 0. 0. ] [ 0. 0. 0. 0.01412063 0. 0. ] [ 0. 0. ...
[[288.72901305 131.90516196 131.89608609 0. 0. 0. ] [131.90516196 288.74146607 131.8987858 0. 0. 0. ] [131.89608609 131.8987858 288.7292937 0. 0. 0. ] [ 0. 0. 0. 70.81834615 0. 0. ] [ 0. 0. ...
[[288.72901305 131.90516196 131.89608609 0. 0. 0. ] [131.90516196 288.74146607 131.8987858 0. 0. 0. ] [131.89608609 131.8987858 288.7292937 0. 0. 0. ] [ 0. 0. 0. 70.81834615 0. 0. ] [ 0. 0. ...
mp-10905
Al3Pt2
5
164
81.537935
Full Formula (Al3 Pt2) Reduced Formula: Al3Pt2 abc : 4.239233 4.239232 5.239074 angles: 90.000000 90.000000 119.999997 Sites (5) # SP a b c --- ---- -------- -------- -------- 0 Al 0 0 0 1 Al 0.333333 0.666667 0.646939 2 Al 0.666667 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...
Al3 Pt2 1.0 4.239233 0.000000 0.000000 -2.119616 3.671283 0.000000 0.000000 0.000000 5.239074 Al Pt 3 2 direct 0.000000 0.000000 0.000000 Al 0.333333 0.666667 0.646939 Al 0.666667 0.333333 0.353061 Al 0.333333 0.666667 0.167392 Pt 0.666667 0.333333 0.832608 Pt
0.115241
72.908808
73.728487
74.548167
153.271488
153.487247
153.703006
0.292971
[[ 5.56404499e-03 -1.94968599e-03 -1.30167161e-03 9.41437694e-04 7.88711541e-07 1.05375676e-07] [-1.94968599e-03 5.55556861e-03 -1.29977396e-03 -9.18425600e-04 -4.85746115e-06 -6.48980296e-07] [-1.30167161e-03 -1.29977396e-03 4.50702019e-03 -5.61716747e-06 3.32654273e-06 4.44442193e-07] [ 9.41437694e-04...
[[ 2.42522201e+02 1.07101181e+02 1.00917347e+02 -9.80364534e+00 0.00000000e+00 0.00000000e+00] [ 1.07101181e+02 2.42740047e+02 1.00946914e+02 9.29511067e+00 5.72017117e-02 0.00000000e+00] [ 1.00917347e+02 1.00946914e+02 2.80133922e+02 -5.46734083e-02 -3.96146483e-02 0.00000000e+00] [-9.80364534e+00...
[[ 2.42522201e+02 1.07101181e+02 1.00917347e+02 -9.80364534e+00 0.00000000e+00 0.00000000e+00] [ 1.07101181e+02 2.42740047e+02 1.00946914e+02 9.29511067e+00 5.72017117e-02 0.00000000e+00] [ 1.00917347e+02 1.00946914e+02 2.80133922e+02 -5.46734083e-02 -3.96146483e-02 0.00000000e+00] [-9.80364534e+00...
mp-10909
AlRe2
6
139
87.194743
Full Formula (Al2 Re4) Reduced Formula: AlRe2 abc : 3.003094 3.003094 9.668355 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 Al 0 0 0 1 Al 0.5 0.5 0.5 2 Re 0.5 0.5 0.831385 3 Re 0.5 0.5 0.168615 4 Re 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 Re4 1.0 3.003094 0.000000 0.000000 0.000000 3.003094 0.000000 0.000000 0.000000 9.668355 Al Re 2 4 direct 0.000000 0.000000 0.000000 Al 0.500000 0.500000 0.500000 Al 0.500000 0.500000 0.831385 Re 0.500000 0.500000 0.168615 Re 0.000000 0.000000 0.331385 Re 0.000000 0.000000 0.668615 Re
0.776642
129.167919
139.088587
149.009255
254.004456
255.096389
256.188322
0.269308
[[ 0.00334599 -0.0002951 -0.00194118 0. 0. 0. ] [-0.0002951 0.00334601 -0.00194119 0. 0. 0. ] [-0.00194118 -0.00194119 0.00559988 0. 0. 0. ] [ 0. 0. 0. 0.00580059 0. 0. ] [ 0. 0. ...
[[430.56270479 155.919402 203.3021401 0. 0. 0. ] [155.919402 430.56103916 203.30226783 0. 0. 0. ] [203.3021401 203.30226783 319.52353135 0. 0. 0. ] [ 0. 0. 0. 172.3963769 0. 0. ] [ 0. 0. ...
[[430.56270479 155.919402 203.3021401 0. 0. 0. ] [155.919402 430.56103916 203.30226783 0. 0. 0. ] [203.3021401 203.30226783 319.52353135 0. 0. 0. ] [ 0. 0. 0. 172.3963769 0. 0. ] [ 0. 0. ...
mp-10910
Al2Ru
24
70
337.718288
Full Formula (Al16 Ru8) Reduced Formula: Al2Ru abc : 4.740235 8.841026 8.058460 angles: 90.000000 90.000000 90.000000 Sites (24) # SP a b c --- ---- ----- ----- -------- 0 Al 0.875 0.875 0.204067 1 Al 0.375 0.875 0.045933 2 Al 0.125 0.125 0.795933 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...
Al16 Ru8 1.0 4.740235 0.000000 0.000000 0.000000 8.841026 0.000000 0.000000 0.000000 8.058460 Al Ru 16 8 direct 0.875000 0.875000 0.204067 Al 0.375000 0.875000 0.045933 Al 0.125000 0.125000 0.795933 Al 0.625000 0.125000 0.954067 Al 0.875000 0.375000 0.704067 Al 0.375000 0.375000 0.545933 Al 0.125000 0.625000 0.295933 A...
0.2716
100.723997
103.361904
105.999811
166.509254
167.317248
168.125242
0.243864
[[ 3.52966642e-03 -6.62777813e-04 -5.34673608e-04 5.70023184e-07 0.00000000e+00 6.82583316e-07] [-6.62777813e-04 3.13142347e-03 -8.15030096e-04 8.68110542e-07 0.00000000e+00 -1.31583523e-06] [-5.34673608e-04 -8.15030096e-04 3.36954535e-03 3.80703911e-07 0.00000000e+00 -1.46166901e-06] [ 5.70023184e-07...
[[ 3.09501936e+02 8.35496045e+01 6.93203226e+01 -3.18566017e-02 0.00000000e+00 0.00000000e+00] [ 8.35496045e+01 3.63352898e+02 1.01145809e+02 -4.64597200e-02 0.00000000e+00 3.97669700e-02] [ 6.93203226e+01 1.01145809e+02 3.32240874e+02 -2.93646200e-02 0.00000000e+00 3.99400283e-02] [-3.18566017e-02...
[[ 3.32240874e+02 1.01145809e+02 6.93203226e+01 3.99400283e-02 0.00000000e+00 -2.93646200e-02] [ 1.01145809e+02 3.63352898e+02 8.35496045e+01 3.97669700e-02 0.00000000e+00 -4.64597200e-02] [ 6.93203226e+01 8.35496045e+01 3.09501936e+02 0.00000000e+00 0.00000000e+00 -3.18566017e-02] [ 3.99400283e-02...
mp-10911
Sc2Al3Ru
12
194
208.638177
Full Formula (Sc4 Al6 Ru2) Reduced Formula: Sc2Al3Ru abc : 5.308489 5.308488 8.549119 angles: 90.000000 90.000000 119.999997 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Sc 0.333333 0.666667 0.055006 1 Sc 0.666667 0.333333 0.555006 2 Sc 0.3...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc4 Al6 Ru2 1.0 5.308489 0.000000 0.000000 -2.654244 4.597286 0.000000 0.000000 0.000000 8.549119 Sc Al Ru 4 6 2 direct 0.333333 0.666667 0.055006 Sc 0.666667 0.333333 0.555006 Sc 0.333333 0.666667 0.444994 Sc 0.666667 0.333333 0.944994 Sc 0.834894 0.669787 0.250000 Al 0.165106 0.834894 0.750000 Al 0.669787 0.834894 0....
0.159301
66.423193
67.440432
68.45767
111.605098
111.94862
112.292142
0.249159
[[ 0.00692641 -0.00232092 -0.0013545 0. 0. 0. ] [-0.00232092 0.00691049 -0.00136805 0. 0. 0. ] [-0.0013545 -0.00136805 0.0052102 0. 0. 0. ] [ 0. 0. 0. 0.01260568 0. 0. ] [ 0. 0. ...
[[182.45673696 74.54404676 67.00648436 0. 0. 0. ] [ 74.54404676 183.09757815 67.45548143 0. 0. 0. ] [ 67.00648436 67.45548143 227.06294175 0. 0. 0. ] [ 0. 0. 0. 79.329289 0. 0. ] [ 0. 0. ...
[[182.45673696 74.54404676 67.00648436 0. 0. 0. ] [ 74.54404676 183.09757815 67.45548143 0. 0. 0. ] [ 67.00648436 67.45548143 227.06294175 0. 0. 0. ] [ 0. 0. 0. 79.329289 0. 0. ] [ 0. 0. ...
mp-11
As
2
166
45.164274
Full Formula (As2) Reduced Formula: As abc : 4.195609 4.195609 4.195609 angles: 54.208034 54.208031 54.208034 Sites (2) # SP a b c --- ---- -------- -------- -------- 0 As 0.226969 0.226969 0.226969 1 As 0.773031 0.773031 0.773031
#\#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...
As2 1.0 1.911550 -1.103634 3.568067 0.000000 2.207268 3.568067 -1.911550 -1.103634 3.568067 As 2 direct 0.226969 0.226969 0.226969 As 0.773031 0.773031 0.773031 As
3.750441
21.564532
28.287546
35.010559
32.537846
42.833065
53.128284
0.229369
[[ 0.01199751 -0.00418275 -0.00624771 0.01130336 0. 0. ] [-0.00418275 0.01214397 -0.00637439 -0.01148486 0. 0. ] [-0.00624771 -0.00637439 0.04020167 0.00015188 0. 0. ] [ 0.01130336 -0.01148486 0.00015188 0.04733759 0. 0. ] [ 0. 0. ...
[[ 1.31420650e+02 3.82229259e+01 2.65684707e+01 -2.21926260e+01 0.00000000e+00 0.00000000e+00] [ 3.82229259e+01 1.30755995e+02 2.65878759e+01 2.25112540e+01 0.00000000e+00 0.00000000e+00] [ 2.65684707e+01 2.65878759e+01 3.32193619e+01 -5.33807449e-06 0.00000000e+00 0.00000000e+00] [-2.21926260e+01...
[[131.42065007 38.22293007 26.56846656 22.19262491 0. 0. ] [ 38.22293007 130.75598709 26.58788008 -22.51125776 0. 0. ] [ 26.56846656 26.58788008 33.21936194 0. 0. 0. ] [ 22.19262491 -22.51125776 0. 31.88565629 0. 0. ] [ 0. 0. ...
mp-11029
Y(Al2Cu)4
26
139
400.432356
Full Formula (Y2 Al16 Cu8) Reduced Formula: Y(Al2Cu)4 abc : 8.814226 8.814226 5.154194 angles: 90.000000 90.000000 90.000000 Sites (26) # SP a b c --- ---- -------- -------- ---- 0 Y 0 0 0 1 Y 0.5 0.5 0.5 2 Al 0 0.347695 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y2 Al16 Cu8 1.0 8.814226 0.000000 0.000000 0.000000 8.814226 0.000000 0.000000 0.000000 5.154194 Y Al Cu 2 16 8 direct 0.000000 0.000000 0.000000 Y 0.500000 0.500000 0.500000 Y 0.000000 0.347695 0.000000 Al 0.652305 0.000000 0.000000 Al 0.347695 0.000000 0.000000 Al 0.000000 0.652305 0.000000 Al 0.000000 0.780886 0.500...
0.035796
59.949392
60.163265
60.377139
100.791953
100.798019
100.804085
0.251088
[[ 0.00660928 -0.0018546 -0.00148705 0. 0. 0. ] [-0.0018546 0.00660944 -0.00148702 0. 0. 0. ] [-0.00148705 -0.00148702 0.00636005 0. 0. 0. ] [ 0. 0. 0. 0.01811739 0. 0. ] [ 0. 0. ...
[[182.2475591 64.09704549 57.59785625 0. 0. 0. ] [ 64.09704549 182.24256575 57.5960336 0. 0. 0. ] [ 57.59785625 57.5960336 184.16476946 0. 0. 0. ] [ 0. 0. 0. 55.19557469 0. 0. ] [ 0. 0. ...
[[182.2475591 64.09704549 57.59785625 0. 0. 0. ] [ 64.09704549 182.24256575 57.5960336 0. 0. 0. ] [ 57.59785625 57.5960336 184.16476946 0. 0. 0. ] [ 0. 0. 0. 55.19557469 0. 0. ] [ 0. 0. ...
mp-1105
BaO2
6
139
104.129566
Full Formula (Ba2 O4) Reduced Formula: BaO2 abc : 3.863367 3.863367 6.976573 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 Ba 0 0 0 1 Ba 0.5 0.5 0.5 2 O 0.5 0.5 0.892352 3 O 0.5 0.5 0.107648 4 O 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ba2 O4 1.0 3.863367 0.000000 0.000000 0.000000 3.863367 0.000000 0.000000 0.000000 6.976573 Ba O 2 4 direct 0.000000 0.000000 0.000000 Ba 0.500000 0.500000 0.500000 Ba 0.500000 0.500000 0.892352 O 0.500000 0.500000 0.107648 O 0.000000 0.000000 0.392352 O 0.000000 0.000000 0.607648 O
0.325
34.07
35.114
36.159
66.322
66.933
67.544
0.277
[[ 1.00001470e-02 -3.87409540e-03 -1.81267054e-03 -1.35050158e-05 7.26013098e-07 0.00000000e+00] [-3.87409540e-03 1.00001504e-02 -1.81266860e-03 -1.76725680e-05 4.67752544e-07 0.00000000e+00] [-1.81267054e-03 -1.81266860e-03 1.00765569e-02 -1.73132528e-05 -3.03483826e-06 0.00000000e+00] [-1.35050158e-05...
[[ 1.27381e+02 5.53050e+01 3.28635e+01 8.70000e-02 -5.00000e-04 0.00000e+00] [ 5.53050e+01 1.27381e+02 3.28635e+01 9.50000e-02 0.00000e+00 0.00000e+00] [ 3.28635e+01 3.28635e+01 1.11064e+02 7.85000e-02 8.00000e-03 0.00000e+00] [ 8.70000e-02 9.50000e-02 7.85000e-02 2.66330e+01 0.00000e+00 0...
[[ 1.27381e+02 5.53050e+01 3.28635e+01 8.70000e-02 -5.00000e-04 0.00000e+00] [ 5.53050e+01 1.27381e+02 3.28635e+01 9.50000e-02 0.00000e+00 0.00000e+00] [ 3.28635e+01 3.28635e+01 1.11064e+02 7.85000e-02 8.00000e-03 0.00000e+00] [ 8.70000e-02 9.50000e-02 7.85000e-02 2.66330e+01 0.00000e+00 0...
mp-1111
Mn5Si3
16
193
197.627794
Full Formula (Mn10 Si6) Reduced Formula: Mn5Si3 abc : 6.899749 6.899749 4.793479 angles: 90.000000 90.000000 119.999996 Sites (16) # SP a b c --- ---- -------- -------- ---- 0 Mn 0 0.755016 0.75 1 Mn 0 0.244984 0.25 2 Mn 0.755016 0.755016 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...
Mn10 Si6 1.0 6.899749 0.000000 0.000000 -3.449874 5.975358 0.000000 0.000000 0.000000 4.793479 Mn Si 10 6 direct 0.000000 0.755016 0.750000 Mn 0.000000 0.244984 0.250000 Mn 0.755016 0.755016 0.250000 Mn 0.755016 0.000000 0.750000 Mn 0.244984 0.244984 0.750000 Mn 0.244984 0.000000 0.250000 Mn 0.333333 0.666667 0.500000 ...
4.36693
32.213827
46.258308
60.302789
147.531892
148.060236
148.58858
0.35852
[[ 1.54950146e-02 -1.29070912e-02 -3.58342444e-04 7.90681567e-06 0.00000000e+00 8.62978627e-07] [-1.29070912e-02 1.52353762e-02 -3.70320746e-04 -1.69383790e-06 0.00000000e+00 8.91825388e-07] [-3.58342444e-04 -3.70320746e-04 3.31931339e-03 1.52600578e-06 0.00000000e+00 -7.99374052e-06] [ 7.90681567e-06...
[[ 2.26042394e+02 1.92613842e+02 4.58919097e+01 -9.48624283e-02 0.00000000e+00 0.00000000e+00] [ 1.92613842e+02 2.29944101e+02 4.64478287e+01 -7.46206233e-02 0.00000000e+00 0.00000000e+00] [ 4.58919097e+01 4.64478287e+01 3.11403561e+02 -4.70509183e-02 0.00000000e+00 4.05876367e-02] [-9.48624283e-02...
[[ 2.26042394e+02 1.92613842e+02 4.58919097e+01 -9.48624283e-02 0.00000000e+00 0.00000000e+00] [ 1.92613842e+02 2.29944101e+02 4.64478287e+01 -7.46206233e-02 0.00000000e+00 0.00000000e+00] [ 4.58919097e+01 4.64478287e+01 3.11403561e+02 -4.70509183e-02 0.00000000e+00 4.05876367e-02] [-9.48624283e-02...
mp-11176
Ca3(SiIr)4
22
217
418.161477
Full Formula (Ca6 Si8 Ir8) Reduced Formula: Ca3(SiIr)4 abc : 7.477929 7.477929 7.477929 angles: 90.000000 90.000000 90.000000 Sites (22) # SP a b c --- ---- -------- -------- -------- 0 Ca 0 0 0.5 1 Ca 0.5 0 0 2 Ca 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...
Ca6 Si8 Ir8 1.0 7.477929 0.000000 0.000000 0.000000 7.477929 0.000000 0.000000 0.000000 7.477929 Ca Si Ir 6 8 8 direct 0.000000 0.000000 0.500000 Ca 0.500000 0.000000 0.000000 Ca 0.000000 0.500000 0.000000 Ca 0.500000 0.500000 0.000000 Ca 0.000000 0.500000 0.500000 Ca 0.500000 0.000000 0.500000 Ca 0.182797 0.182797 0.8...
0.030931
51.29919
51.457864
51.616538
131.563643
131.563643
131.563643
0.326993
[[ 0.00672832 -0.00209735 -0.00209732 0. 0. 0. ] [-0.00209735 0.00672825 -0.0020973 0. 0. 0. ] [-0.00209732 -0.0020973 0.00672825 0. 0. 0. ] [ 0. 0. 0. 0.02072175 0. 0. ] [ 0. 0. ...
[[207.10027713 93.79503447 93.79433138 0. 0. 0. ] [ 93.79503447 207.10238646 93.79477977 0. 0. 0. ] [ 93.79433138 93.79477977 207.10183313 0. 0. 0. ] [ 0. 0. 0. 48.25846644 0. 0. ] [ 0. 0. ...
[[207.10027713 93.79503447 93.79433138 0. 0. 0. ] [ 93.79503447 207.10238646 93.79477977 0. 0. 0. ] [ 93.79433138 93.79477977 207.10183313 0. 0. 0. ] [ 0. 0. 0. 48.25846644 0. 0. ] [ 0. 0. ...
mp-11190
VSi2
9
181
115.024981
Full Formula (V3 Si6) Reduced Formula: VSi2 abc : 4.567588 4.567588 6.366309 angles: 90.000000 90.000000 120.000002 Sites (9) # SP a b c --- ---- -------- -------- -------- 0 V 0 0.5 0.333333 1 V 0.5 0.5 0.666667 2 V 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...
V3 Si6 1.0 4.567588 0.000000 0.000000 -2.283794 3.955647 0.000000 0.000000 0.000000 6.366309 V Si 3 6 direct 0.000000 0.500000 0.333333 V 0.500000 0.500000 0.666667 V 0.500000 0.000000 0.000000 V 0.837389 0.674778 0.000000 Si 0.162611 0.837389 0.666667 Si 0.674778 0.837389 0.333333 Si 0.162611 0.325222 0.000000 Si 0.83...
0.048129
146.340087
146.918127
147.496167
173.821645
174.57165
175.321656
0.171389
[[ 2.88515834e-03 -3.56246069e-04 -4.50066236e-04 0.00000000e+00 0.00000000e+00 -2.80540379e-07] [-3.56246069e-04 2.87570889e-03 -4.44051713e-04 0.00000000e+00 0.00000000e+00 3.19274493e-07] [-4.50066236e-04 -4.44051713e-04 2.49288426e-03 0.00000000e+00 0.00000000e+00 1.10742023e-06] [ 0.00000000e+00...
[[ 3.65523802e+02 5.70405362e+01 7.61522999e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.70405362e+01 3.66476920e+02 7.55778189e+01 0.00000000e+00 0.00000000e+00 -2.81685650e-02] [ 7.61522999e+01 7.55778189e+01 4.28352868e+02 0.00000000e+00 0.00000000e+00 -7.27670767e-02] [ 0.00000000e+00...
[[ 3.65523802e+02 5.70405362e+01 7.61522999e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.70405362e+01 3.66476920e+02 7.55778189e+01 0.00000000e+00 0.00000000e+00 -2.81685650e-02] [ 7.61522999e+01 7.55778189e+01 4.28352868e+02 0.00000000e+00 0.00000000e+00 -7.27670767e-02] [ 0.00000000e+00...
mp-11191
CrSi2
9
181
107.074332
Full Formula (Cr3 Si6) Reduced Formula: CrSi2 abc : 4.407221 4.407221 6.365391 angles: 90.000000 90.000000 119.999990 Sites (9) # SP a b c --- ---- -------- -------- -------- 0 Cr 0 0.5 0.333333 1 Cr 0.5 0.5 0.666667 2 Cr 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...
Cr3 Si6 1.0 4.407221 0.000000 0.000000 -2.203610 3.816766 0.000000 0.000000 0.000000 6.365391 Cr Si 3 6 direct 0.000000 0.500000 0.333333 Cr 0.500000 0.500000 0.666667 Cr 0.500000 0.000000 0.000000 Cr 0.833837 0.667674 0.000000 Si 0.166163 0.833837 0.666667 Si 0.667674 0.833837 0.333333 Si 0.166163 0.332326 0.000000 Si...
0.022562
155.971743
156.2916
156.611457
195.227861
195.428406
195.628951
0.184292
[[ 0.00268515 -0.00028545 -0.00061068 0. 0. 0. ] [-0.00028545 0.00268097 -0.00061401 0. 0. 0. ] [-0.00061068 -0.00061401 0.00277637 0. 0. 0. ] [ 0. 0. 0. 0.00660685 0. 0. ] [ 0. 0. ...
[[403.00602943 66.58314821 103.36858196 0. 0. 0. ] [ 66.58314821 403.90017496 103.96958392 0. 0. 0. ] [103.36858196 103.96958392 405.91172834 0. 0. 0. ] [ 0. 0. 0. 151.35803446 0. 0. ] [ 0. 0. ...
[[403.00602943 66.58314821 103.36858196 0. 0. 0. ] [ 66.58314821 403.90017496 103.96958392 0. 0. 0. ] [103.36858196 103.96958392 405.91172834 0. 0. 0. ] [ 0. 0. 0. 151.35803446 0. 0. ] [ 0. 0. ...
mp-112
Y
2
194
65.840919
Full Formula (Y2) Reduced Formula: Y abc : 3.660874 3.660875 5.672775 angles: 90.000000 90.000000 120.000005 Sites (2) # SP a b c --- ---- -------- -------- ---- 0 Y 0.333333 0.666667 0.25 1 Y 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...
Y2 1.0 3.660874 0.000000 0.000000 -1.830438 3.170411 0.000000 0.000000 0.000000 5.672775 Y 2 direct 0.333333 0.666667 0.250000 Y 0.666667 0.333333 0.750000 Y
0.022764
26.136032
26.195509
26.254986
41.346266
41.346428
41.34659
0.238454
[[ 0.01517856 -0.0042445 -0.00289005 0. 0. 0. ] [-0.0042445 0.01514921 -0.00287042 0. 0. 0. ] [-0.00289005 -0.00287042 0.01386815 0. 0. 0. ] [ 0. 0. 0. 0.03995745 0. 0. ] [ 0. 0. ...
[[77.13035423 25.6623454 21.38513874 0. 0. 0. ] [25.6623454 77.24267857 21.33554343 0. 0. 0. ] [21.38513874 21.33554343 80.980226 0. 0. 0. ] [ 0. 0. 0. 25.02662394 0. 0. ] [ 0. 0. ...
[[77.13035423 25.6623454 21.38513874 0. 0. 0. ] [25.6623454 77.24267857 21.33554343 0. 0. 0. ] [21.38513874 21.33554343 80.980226 0. 0. 0. ] [ 0. 0. 0. 25.02662394 0. 0. ] [ 0. 0. ...
mp-1120
Mo3Ir
8
223
125.290754
Full Formula (Mo6 Ir2) Reduced Formula: Mo3Ir abc : 5.003874 5.003874 5.003874 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- ---- ---- 0 Mo 0.5 0.25 0 1 Mo 0.5 0.75 0 2 Mo 0.25 0 0.5 3 Mo 0.75 0 0.5 4 Mo 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...
Mo6 Ir2 1.0 5.003874 0.000000 0.000000 0.000000 5.003874 0.000000 0.000000 0.000000 5.003874 Mo Ir 6 2 direct 0.500000 0.250000 0.000000 Mo 0.500000 0.750000 0.000000 Mo 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 0.500000 0.500000 Ir ...
0.664419
101.65321
108.407244
115.161277
288.168361
288.168361
288.168361
0.332862
[[ 0.00238205 -0.00061265 -0.00061266 0. 0. 0. ] [-0.00061265 0.00238204 -0.00061266 0. 0. 0. ] [-0.00061266 -0.00061266 0.00238204 0. 0. 0. ] [ 0. 0. 0. 0.01240242 0. 0. ] [ 0. 0. ...
[[510.78247874 176.86010531 176.86043968 0. 0. 0. ] [176.86010531 510.78416744 176.86139608 0. 0. 0. ] [176.86043968 176.86139608 510.78471634 0. 0. 0. ] [ 0. 0. 0. 80.62939657 0. 0. ] [ 0. 0. ...
[[510.78247874 176.86010531 176.86043968 0. 0. 0. ] [176.86010531 510.78416744 176.86139608 0. 0. 0. ] [176.86043968 176.86139608 510.78471634 0. 0. 0. ] [ 0. 0. 0. 80.62939657 0. 0. ] [ 0. 0. ...
mp-11201
Sc6FeSb2
9
189
198.513257
Full Formula (Sc6 Fe1 Sb2) Reduced Formula: Sc6FeSb2 abc : 7.659688 7.659687 3.906940 angles: 90.000000 90.000000 119.999995 Sites (9) # SP a b c --- ---- -------- -------- --- 0 Sc 0.610771 0 0.5 1 Sc 0.389229 0.389229 0.5 2 Sc 0 0.610771 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...
Sc6 Fe1 Sb2 1.0 7.659688 0.000000 0.000000 -3.829843 6.633484 0.000000 0.000000 0.000000 3.906940 Sc Fe Sb 6 1 2 direct 0.610771 0.000000 0.500000 Sc 0.389229 0.389229 0.500000 Sc 0.000000 0.610771 0.500000 Sc 0.232174 0.000000 0.000000 Sc 0.767826 0.767826 0.000000 Sc 0.000000 0.232174 0.000000 Sc 0.000000 0.000000 0....
0.189131
44.55297
45.357132
46.161295
71.698607
72.008178
72.317748
0.239707
[[ 0.00939875 -0.00200494 -0.00324902 0. 0. 0. ] [-0.00200494 0.00932106 -0.00325208 0. 0. 0. ] [-0.00324902 -0.00325208 0.01223955 0. 0. 0. ] [ 0. 0. 0. 0.01815704 0. 0. ] [ 0. 0. ...
[[132.21357176 44.84068542 47.01075034 0. 0. 0. ] [ 44.84068542 133.45348112 47.36204264 0. 0. 0. ] [ 47.01075034 47.36204264 106.76572314 0. 0. 0. ] [ 0. 0. 0. 55.07505513 0. 0. ] [ 0. 0. ...
[[132.21357176 44.84068542 47.01075034 0. 0. 0. ] [ 44.84068542 133.45348112 47.36204264 0. 0. 0. ] [ 47.01075034 47.36204264 106.76572314 0. 0. 0. ] [ 0. 0. 0. 55.07505513 0. 0. ] [ 0. 0. ...
mp-11202
Y6FeSb2
9
189
245.729639
Full Formula (Y6 Fe1 Sb2) Reduced Formula: Y6FeSb2 abc : 8.248089 8.248088 4.170809 angles: 90.000000 90.000000 119.999999 Sites (9) # SP a b c --- ---- -------- -------- --- 0 Y 0.236252 1 0 1 Y 0 0.599933 0.5 2 Y 0.400067 0.400067 0.5 3 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y6 Fe1 Sb2 1.0 8.248089 0.000000 0.000000 -4.124044 7.143054 0.000000 0.000000 0.000000 4.170809 Y Fe Sb 6 1 2 direct 0.236252 1.000000 0.000000 Y 0.000000 0.599933 0.500000 Y 0.400067 0.400067 0.500000 Y 0.763748 0.763748 0.000000 Y 1.000000 0.236252 0.000000 Y 0.599933 0.000000 0.500000 Y 0.000000 0.000000 0.500000 F...
0.25166
33.720935
34.535222
35.349509
58.599281
58.897598
59.195914
0.254754
[[ 1.25516474e-02 -3.29176118e-03 -4.33921729e-03 0.00000000e+00 0.00000000e+00 9.62064012e-06] [-3.29176118e-03 1.26039278e-02 -4.34981859e-03 0.00000000e+00 0.00000000e+00 1.36754795e-05] [-4.33921729e-03 -4.34981859e-03 1.58710746e-02 0.00000000e+00 0.00000000e+00 1.12793055e-05] [ 0.00000000e+00...
[[ 1.04104541e+02 4.08784764e+01 3.96663047e+01 0.00000000e+00 0.00000000e+00 -6.20984300e-02] [ 4.08784764e+01 1.03680590e+02 3.95923497e+01 0.00000000e+00 0.00000000e+00 -6.98217817e-02] [ 3.96663047e+01 3.95923497e+01 8.47038364e+01 0.00000000e+00 0.00000000e+00 -5.80925300e-02] [ 0.00000000e+00...
[[ 1.04104541e+02 4.08784764e+01 3.96663047e+01 0.00000000e+00 0.00000000e+00 -6.20984300e-02] [ 4.08784764e+01 1.03680590e+02 3.95923497e+01 0.00000000e+00 0.00000000e+00 -6.98217817e-02] [ 3.96663047e+01 3.95923497e+01 8.47038364e+01 0.00000000e+00 0.00000000e+00 -5.80925300e-02] [ 0.00000000e+00...
mp-11220
Sc2Al
6
194
128.235079
Full Formula (Sc4 Al2) Reduced Formula: Sc2Al abc : 4.899608 4.899608 6.168131 angles: 90.000000 90.000000 120.000000 Sites (6) # SP a b c --- ---- -------- -------- ---- 0 Sc 0 0 0 1 Sc 0 0 0.5 2 Sc 0.333333 0.666667 0.75 3 S...
#\#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 Al2 1.0 4.899608 0.000000 0.000000 -2.449804 4.243185 0.000000 0.000000 0.000000 6.168131 Sc Al 4 2 direct 0.000000 0.000000 0.000000 Sc 0.000000 0.000000 0.500000 Sc 0.333333 0.666667 0.750000 Sc 0.666667 0.333333 0.250000 Sc 0.333333 0.666667 0.250000 Al 0.666667 0.333333 0.750000 Al
0.197345
43.632479
44.463771
45.295063
70.045723
70.284691
70.523658
0.238774
[[ 0.00964113 -0.00409589 -0.00110064 0. 0. 0. ] [-0.00409589 0.00953403 -0.00110073 0. 0. 0. ] [-0.00110064 -0.00110073 0.00769575 0. 0. 0. ] [ 0. 0. 0. 0.02112908 0. 0. ] [ 0. 0. ...
[[132.37365027 60.04601641 27.52038185 0. 0. 0. ] [ 60.04601641 133.8860835 27.73761524 0. 0. 0. ] [ 27.52038185 27.73761524 137.84516543 0. 0. 0. ] [ 0. 0. 0. 47.32814282 0. 0. ] [ 0. 0. ...
[[132.37365027 60.04601641 27.52038185 0. 0. 0. ] [ 60.04601641 133.8860835 27.73761524 0. 0. 0. ] [ 27.52038185 27.73761524 137.84516543 0. 0. 0. ] [ 0. 0. 0. 47.32814282 0. 0. ] [ 0. 0. ...
mp-11227
Al12W
26
204
437.240506
Full Formula (Al24 W2) Reduced Formula: Al12W abc : 7.589971 7.589970 7.589972 angles: 89.999985 89.999985 89.999985 Sites (26) # SP a b c --- ---- --------- --------- --------- 0 Al 0 0.186692 0.308515 1 Al 0.813308 0.308515 0 2 Al 0.69...
#\#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...
Al24 W2 1.0 7.589971 0.000001 0.000001 0.000001 7.589970 0.000001 0.000001 0.000001 7.589972 Al W 24 2 direct 0.000000 0.186692 0.308515 Al 0.813308 0.308515 0.000000 Al 0.691485 0.000000 0.186692 Al 0.813308 0.691485 0.000000 Al 0.308515 -0.000000 0.813308 Al 0.186692 0.691485 -0.000000 Al 0.691485 -0.000000 0.813308 ...
0.000664
56.733799
56.737566
56.741333
91.675066
91.675066
91.675066
0.243472
[[ 7.00467038e-03 -1.68435821e-03 -1.68434039e-03 5.72549334e-10 -5.13500288e-09 -3.97018342e-09] [-1.68435821e-03 7.00487881e-03 -1.68439118e-03 -2.41522160e-09 1.21612821e-09 -3.96917392e-09] [-1.68434039e-03 -1.68439118e-03 7.00472184e-03 -2.41572808e-09 -5.13502147e-09 9.40941580e-10] [ 5.72549334e-10...
[[1.68401233e+02 5.33126021e+01 5.33132199e+01 9.06113513e-06 6.02918041e-05 4.66740728e-05] [5.33126021e+01 1.68396538e+02 5.33129253e+01 2.83967555e-05 1.92460556e-05 4.66665073e-05] [5.33132199e+01 5.33129253e+01 1.68400324e+02 2.84005277e-05 6.02916402e-05 1.48912006e-05] [9.06113513e-06 2.83967555e-05 2.8...
[[168.40123306 53.31260206 53.31321987 0. 0. 0. ] [ 53.31260206 168.39653795 53.31292529 0. 0. 0. ] [ 53.31321987 53.31292529 168.40032441 0. 0. 0. ] [ 0. 0. 0. 56.23333848 0. 0. ] [ 0. 0. ...
mp-11228
YAl
8
63
198.528084
Full Formula (Y4 Al4) Reduced Formula: YAl abc : 11.578875 3.896694 4.400067 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- -------- --- ---- 0 Y 0.848655 0 0.25 1 Y 0.151345 0 0.75 2 Y 0.348655 0.5 0.25 3 Y 0.651345 0.5 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 Al4 1.0 11.578875 0.000000 0.000000 0.000000 3.896694 0.000000 0.000000 0.000000 4.400067 Y Al 4 4 direct 0.848655 0.000000 0.250000 Y 0.151345 0.000000 0.750000 Y 0.348655 0.500000 0.250000 Y 0.651345 0.500000 0.750000 Y 0.068759 0.500000 0.250000 Al 0.931241 0.500000 0.750000 Al 0.568759 0.000000 0.250000 Al 0.431...
3.155221
26.822698
34.83152
42.840342
54.930935
59.583134
64.235333
0.255375
[[ 0.01331323 0.00247099 -0.01465996 0. 0. 0. ] [ 0.00247099 0.01163244 -0.0126281 0. 0. 0. ] [-0.01465996 -0.0126281 0.04289315 0. 0. 0. ] [ 0. 0. 0. 0.02756965 0. 0. ] [ 0. 0. ...
[[127.0218312 29.61078239 52.13100256 0. 0. 0. ] [ 29.61078239 133.25119226 49.35058938 0. 0. 0. ] [ 52.13100256 49.35058938 55.66022864 0. 0. 0. ] [ 0. 0. 0. 36.27177071 0. 0. ] [ 0. 0. ...
[[133.25119226 49.35058938 29.61078239 0. 0. 0. ] [ 49.35058938 55.66022864 52.13100256 0. 0. 0. ] [ 29.61078239 52.13100256 127.0218312 0. 0. 0. ] [ 0. 0. 0. 67.49344171 0. 0. ] [ 0. 0. ...
mp-11229
YAl
2
221
46.889687
Full Formula (Y1 Al1) Reduced Formula: YAl abc : 3.606000 3.606000 3.606000 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Y 0.5 0.5 0.5 1 Al 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 Al1 1.0 3.606000 0.000000 0.000000 0.000000 3.606000 0.000000 0.000000 0.000000 3.606000 Y Al 1 1 direct 0.500000 0.500000 0.500000 Y 0.000000 0.000000 0.000000 Al
3.749081
25.2154
34.668859
44.122318
64.877071
64.877071
64.877071
0.273209
[[ 0.02704073 -0.01095142 -0.0109515 0. 0. 0. ] [-0.01095142 0.02704069 -0.01095144 0. 0. 0. ] [-0.0109515 -0.01095144 0.02704106 0. 0. 0. ] [ 0. 0. 0. 0.0154408 0. 0. ] [ 0. 0. ...
[[82.42489152 56.10364333 56.10324658 0. 0. 0. ] [56.10364333 82.42487759 56.10318726 0. 0. 0. ] [56.10324658 56.10318726 82.42371986 0. 0. 0. ] [ 0. 0. 0. 64.76349008 0. 0. ] [ 0. 0. ...
[[82.42489152 56.10364333 56.10324658 0. 0. 0. ] [56.10364333 82.42487759 56.10318726 0. 0. 0. ] [56.10324658 56.10318726 82.42371986 0. 0. 0. ] [ 0. 0. 0. 64.76349008 0. 0. ] [ 0. 0. ...
mp-11230
Y2Al
12
62
320.661555
Full Formula (Y8 Al4) Reduced Formula: Y2Al abc : 5.108550 6.605985 9.501927 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- -------- -------- 0 Y 0.75 0.186056 0.92757 1 Y 0.25 0.813944 0.07243 2 Y 0.75 0.686056 0.57243 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 Al4 1.0 5.108550 0.000000 0.000000 0.000000 6.605985 0.000000 0.000000 0.000000 9.501927 Y Al 8 4 direct 0.750000 0.186056 0.927570 Y 0.250000 0.813944 0.072430 Y 0.750000 0.686056 0.572430 Y 0.250000 0.313944 0.427570 Y 0.750000 0.028043 0.292095 Y 0.250000 0.971957 0.707905 Y 0.750000 0.528043 0.207905 Y 0.250000 ...
0.327841
28.756847
29.65586
30.554872
54.206383
54.618769
55.031156
0.270124
[[ 0.01354721 -0.00235762 -0.00344431 0. 0. 0. ] [-0.00235762 0.01527629 -0.00691956 0. 0. 0. ] [-0.00344431 -0.00691956 0.01506751 0. 0. 0. ] [ 0. 0. 0. 0.02765611 0. 0. ] [ 0. 0. ...
[[87.12942458 28.36996534 32.94562097 0. 0. 0. ] [28.36996534 91.89190414 48.68534527 0. 0. 0. ] [32.94562097 48.68534527 96.25721074 0. 0. 0. ] [ 0. 0. 0. 36.15837022 0. 0. ] [ 0. 0. ...
[[96.25721074 32.94562097 48.68534527 0. 0. 0. ] [32.94562097 87.12942458 28.36996534 0. 0. 0. ] [48.68534527 28.36996534 91.89190414 0. 0. 0. ] [ 0. 0. 0. 22.0167055 0. 0. ] [ 0. 0. ...
mp-11231
YAl3
4
221
77.320104
Full Formula (Y1 Al3) Reduced Formula: YAl3 abc : 4.260208 4.260208 4.260208 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Y 0 0 0 1 Al 0 0.5 0.5 2 Al 0.5 0.5 0 3 Al 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...
Y1 Al3 1.0 4.260208 0.000000 0.000000 0.000000 4.260208 0.000000 0.000000 0.000000 4.260208 Y Al 1 3 direct 0.000000 0.000000 0.000000 Y 0.000000 0.500000 0.500000 Al 0.500000 0.500000 0.000000 Al 0.500000 0.000000 0.500000 Al
0.000422
62.632706
62.635346
62.637986
76.317446
76.317446
76.317446
0.177788
[[ 0.00671821 -0.00117524 -0.00117523 0. 0. 0. ] [-0.00117524 0.0067182 -0.00117525 0. 0. 0. ] [-0.00117523 -0.00117525 0.00671821 0. 0. 0. ] [ 0. 0. 0. 0.01608557 0. 0. ] [ 0. 0. ...
[[160.77547983 34.08833243 34.08814373 0. 0. 0. ] [ 34.08833243 160.77587907 34.08852882 0. 0. 0. ] [ 34.08814373 34.08852882 160.77564941 0. 0. 0. ] [ 0. 0. 0. 62.1675264 0. 0. ] [ 0. 0. ...
[[160.77547983 34.08833243 34.08814373 0. 0. 0. ] [ 34.08833243 160.77587907 34.08852882 0. 0. 0. ] [ 34.08814373 34.08852882 160.77564941 0. 0. 0. ] [ 0. 0. 0. 62.1675264 0. 0. ] [ 0. 0. ...
mp-11248
LiAu3
4
221
67.684158
Full Formula (Li1 Au3) Reduced Formula: LiAu3 abc : 4.075326 4.075326 4.075326 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Li 0 0 0 1 Au 0.5 0.5 0 2 Au 0.5 0 0.5 3 Au 0 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Li1 Au3 1.0 4.075326 0.000000 0.000000 0.000000 4.075326 0.000000 0.000000 0.000000 4.075326 Li Au 1 3 direct 0.000000 0.000000 0.000000 Li 0.500000 0.500000 0.000000 Au 0.500000 0.000000 0.500000 Au 0.000000 0.500000 0.500000 Au
0.877904
22.495324
24.470198
26.445071
98.809253
98.809253
98.809253
0.385617
[[ 0.02353131 -0.01007881 -0.01007888 0. 0. 0. ] [-0.01007881 0.02353107 -0.01007875 0. 0. 0. ] [-0.01007888 -0.01007875 0.023531 0. 0. 0. ] [ 0. 0. 0. 0.02927624 0. 0. ] [ 0. 0. ...
[[118.64384725 88.89120816 88.89163054 0. 0. 0. ] [ 88.89120816 118.64467192 88.89181611 0. 0. 0. ] [ 88.89163054 88.89181611 118.64544533 0. 0. 0. ] [ 0. 0. 0. 34.15738962 0. 0. ] [ 0. 0. ...
[[118.64384725 88.89120816 88.89163054 0. 0. 0. ] [ 88.89120816 118.64467192 88.89181611 0. 0. 0. ] [ 88.89163054 88.89181611 118.64544533 0. 0. 0. ] [ 0. 0. 0. 34.15738962 0. 0. ] [ 0. 0. ...
mp-11250
Mg2Au
12
62
234.526119
Full Formula (Mg8 Au4) Reduced Formula: Mg2Au abc : 4.509118 6.129279 8.485750 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- -------- -------- 0 Mg 0.25 0.96047 0.701522 1 Mg 0.75 0.03953 0.298478 2 Mg 0.25 0.46047 0.798478 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg8 Au4 1.0 4.509118 0.000000 0.000000 0.000000 6.129279 0.000000 0.000000 0.000000 8.485750 Mg Au 8 4 direct 0.250000 0.960470 0.701522 Mg 0.750000 0.039530 0.298478 Mg 0.250000 0.460470 0.798478 Mg 0.750000 0.539530 0.201522 Mg 0.750000 0.173247 0.937786 Mg 0.250000 0.826753 0.062214 Mg 0.750000 0.673247 0.562214 Mg ...
0.620836
21.483771
22.543279
23.602787
54.911275
58.416503
61.921731
0.329039
[[ 2.62859815e-02 -4.96351244e-03 -8.84393842e-03 0.00000000e+00 9.94182231e-06 0.00000000e+00] [-4.96351244e-03 1.43715243e-02 -5.72520173e-03 0.00000000e+00 -2.87858935e-05 0.00000000e+00] [-8.84393842e-03 -5.72520173e-03 1.66189955e-02 0.00000000e+00 1.14674717e-05 0.00000000e+00] [ 0.00000000e+00...
[[6.09578444e+01 3.93804349e+01 4.60056900e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.93804349e+01 1.06091288e+02 5.75047646e+01 0.00000000e+00 6.49501783e-02 0.00000000e+00] [4.60056900e+01 5.75047646e+01 1.04464669e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.0...
[[1.04464669e+02 4.60056900e+01 5.75047646e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.60056900e+01 6.09578444e+01 3.93804349e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.75047646e+01 3.93804349e+01 1.06091288e+02 0.00000000e+00 0.00000000e+00 6.49501783e-02] [0.00000000e+00 0.00000000e+00 0.0...
mp-11252
MnAu2
6
139
102.38474
Full Formula (Mn2 Au4) Reduced Formula: MnAu2 abc : 3.406397 3.406397 8.823576 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 Mn 0 0 0 1 Mn 0.5 0.5 0.5 2 Au 0.5 0.5 0.160183 3 Au 0.5 0.5 0.839816 4 Au 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mn2 Au4 1.0 3.406397 0.000000 0.000000 0.000000 3.406397 0.000000 0.000000 0.000000 8.823576 Mn Au 2 4 direct 0.000000 0.000000 0.000000 Mn 0.500000 0.500000 0.500000 Mn 0.500000 0.500000 0.160183 Au 0.500000 0.500000 0.839816 Au 0.000000 0.000000 0.660184 Au 0.000000 0.000000 0.339816 Au
9.171239
15.652586
29.992411
44.332236
123.090316
123.701145
124.311975
0.387836
[[ 0.06251286 -0.05355392 -0.00574142 0. 0. 0. ] [-0.05355392 0.06250804 -0.00573887 0. 0. 0. ] [-0.00574142 -0.00573887 0.01317164 0. 0. 0. ] [ 0. 0. 0. 0.01800429 0. 0. ] [ 0. 0. ...
[[130.77643949 122.16335673 110.23089801 0. 0. 0. ] [122.16335673 130.78209092 110.23169249 0. 0. 0. ] [110.23089801 110.23169249 171.99734835 0. 0. 0. ] [ 0. 0. 0. 55.54231689 0. 0. ] [ 0. 0. ...
[[130.77643949 122.16335673 110.23089801 0. 0. 0. ] [122.16335673 130.78209092 110.23169249 0. 0. 0. ] [110.23089801 110.23169249 171.99734835 0. 0. 0. ] [ 0. 0. 0. 55.54231689 0. 0. ] [ 0. 0. ...
mp-11256
ScAu
2
221
39.7425
Full Formula (Sc1 Au1) Reduced Formula: ScAu abc : 3.412597 3.412597 3.412597 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Sc 0.5 0.5 0.5 1 Au 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc1 Au1 1.0 3.412597 0.000000 0.000000 0.000000 3.412597 0.000000 0.000000 0.000000 3.412597 Sc Au 1 1 direct 0.500000 0.500000 0.500000 Sc 0.000000 0.000000 0.000000 Au
0.54824
34.895531
36.808644
38.721757
102.787192
102.787193
102.787193
0.340041
[[ 0.01455431 -0.00565581 -0.0056557 0. 0. 0. ] [-0.00565581 0.0145545 -0.0056557 0. 0. 0. ] [-0.0056557 -0.0056557 0.01455446 0. 0. 0. ] [ 0. 0. 0. 0.02081475 0. 0. ] [ 0. 0. ...
[[135.77546984 86.29448999 86.29391515 0. 0. 0. ] [ 86.29448999 135.77337949 86.29310904 0. 0. 0. ] [ 86.29391515 86.29310904 135.77285451 0. 0. 0. ] [ 0. 0. 0. 48.04286288 0. 0. ] [ 0. 0. ...
[[135.77546984 86.29448999 86.29391515 0. 0. 0. ] [ 86.29448999 135.77337949 86.29310904 0. 0. 0. ] [ 86.29391515 86.29310904 135.77285451 0. 0. 0. ] [ 0. 0. 0. 48.04286288 0. 0. ] [ 0. 0. ...
mp-11259
TiAu
2
221
35.291629
Full Formula (Ti1 Au1) Reduced Formula: TiAu abc : 3.280126 3.280126 3.280126 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Ti 0.5 0.5 0.5 1 Au 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ti1 Au1 1.0 3.280126 0.000000 0.000000 0.000000 3.280126 0.000000 0.000000 0.000000 3.280126 Ti Au 1 1 direct 0.500000 0.500000 0.500000 Ti 0.000000 0.000000 0.000000 Au
2.738042
30.244413
38.525459
46.806505
137.281193
137.281193
137.281193
0.371687
[[ 0.02089411 -0.00923308 -0.00923295 0. 0. 0. ] [-0.00923308 0.02089402 -0.00923285 0. 0. 0. ] [-0.00923295 -0.00923285 0.02089395 0. 0. 0. ] [ 0. 0. 0. 0.01493727 0. 0. ] [ 0. 0. ...
[[159.40981969 126.21720158 126.21682581 0. 0. 0. ] [126.21720158 159.4099117 126.21671502 0. 0. 0. ] [126.21682581 126.21671502 159.40951916 0. 0. 0. ] [ 0. 0. 0. 66.94662958 0. 0. ] [ 0. 0. ...
[[159.40981969 126.21720158 126.21682581 0. 0. 0. ] [126.21720158 159.4099117 126.21671502 0. 0. 0. ] [126.21682581 126.21671502 159.40951916 0. 0. 0. ] [ 0. 0. 0. 66.94662958 0. 0. ] [ 0. 0. ...
mp-11261
YAu
2
221
47.172007
Full Formula (Y1 Au1) Reduced Formula: YAu abc : 3.613223 3.613223 3.613223 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Y 0.5 0.5 0.5 1 Au 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y1 Au1 1.0 3.613223 0.000000 0.000000 0.000000 3.613223 0.000000 0.000000 0.000000 3.613223 Y Au 1 1 direct 0.500000 0.500000 0.500000 Y 0.000000 0.000000 0.000000 Au
0.018907
32.546524
32.608058
32.669592
86.388139
86.388139
86.388139
0.332362
[[ 0.01230739 -0.00422446 -0.00422452 0. 0. 0. ] [-0.00422446 0.01230761 -0.00422447 0. 0. 0. ] [-0.00422452 -0.00422447 0.01230755 0. 0. 0. ] [ 0. 0. 0. 0.02916607 0. 0. ] [ 0. 0. ...
[[126.71548091 66.22515504 66.22584935 0. 0. 0. ] [ 66.22515504 126.71265008 66.22465798 0. 0. 0. ] [ 66.22584935 66.22465798 126.71379623 0. 0. 0. ] [ 0. 0. 0. 34.28641287 0. 0. ] [ 0. 0. ...
[[126.71548091 66.22515504 66.22584935 0. 0. 0. ] [ 66.22515504 126.71265008 66.22465798 0. 0. 0. ] [ 66.22584935 66.22465798 126.71379623 0. 0. 0. ] [ 0. 0. 0. 34.28641287 0. 0. ] [ 0. 0. ...
mp-11270
MnBe2
12
194
101.80126
Full Formula (Mn4 Be8) Reduced Formula: MnBe2 abc : 4.162388 4.162387 6.784808 angles: 90.000000 90.000000 119.999993 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Mn 0.333333 0.666667 0.061775 1 Mn 0.666667 0.333333 0.561775 2 Mn 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...
Mn4 Be8 1.0 4.162388 0.000000 0.000000 -2.081193 3.604733 0.000000 0.000000 0.000000 6.784808 Mn Be 4 8 direct 0.333333 0.666667 0.061775 Mn 0.666667 0.333333 0.561775 Mn 0.666667 0.333333 0.938225 Mn 0.333333 0.666667 0.438225 Mn 0.000000 0.000000 0.000000 Be 0.000000 0.000000 0.500000 Be 0.829759 0.659518 0.250000 Be...
0.010046
161.83746
161.974775
162.112089
163.032614
163.159846
163.287079
0.127047
[[ 2.66135813e-03 -2.97619948e-04 -3.95909612e-04 -3.21015092e-07 0.00000000e+00 1.64337538e-06] [-2.97619948e-04 2.66581066e-03 -3.91717312e-04 1.48143262e-07 0.00000000e+00 1.44096478e-06] [-3.95909612e-04 -3.91717312e-04 2.97706701e-03 -7.03514647e-07 0.00000000e+00 1.50999081e-06] [-3.21015092e-07...
[[ 3.90331434e+02 5.22150570e+01 5.87792376e+01 2.55216700e-02 0.00000000e+00 -1.34219185e-01] [ 5.22150570e+01 3.89501011e+02 5.81938251e+01 0.00000000e+00 0.00000000e+00 -1.22468108e-01] [ 5.87792376e+01 5.81938251e+01 3.51375027e+02 4.13445783e-02 0.00000000e+00 -1.18483198e-01] [ 2.55216700e-02...
[[ 3.90331434e+02 5.22150570e+01 5.87792376e+01 2.55216700e-02 0.00000000e+00 -1.34219185e-01] [ 5.22150570e+01 3.89501011e+02 5.81938251e+01 0.00000000e+00 0.00000000e+00 -1.22468108e-01] [ 5.87792376e+01 5.81938251e+01 3.51375027e+02 4.13445783e-02 0.00000000e+00 -1.18483198e-01] [ 2.55216700e-02...
mp-11272
Be2Nb3
10
127
143.800412
Full Formula (Be4 Nb6) Reduced Formula: Be2Nb3 abc : 6.530102 6.530102 3.372254 angles: 90.000000 90.000000 90.000000 Sites (10) # SP a b c --- ---- -------- -------- --- 0 Be 0.386659 0.886659 0 1 Be 0.113341 0.386659 0 2 Be 0.886659 0.613341 0 3 Be ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Be4 Nb6 1.0 6.530102 0.000000 0.000000 0.000000 6.530102 0.000000 0.000000 0.000000 3.372254 Be Nb 4 6 direct 0.386659 0.886659 0.000000 Be 0.113341 0.386659 0.000000 Be 0.886659 0.613341 0.000000 Be 0.613341 0.113341 0.000000 Be 0.000000 0.000000 0.000000 Nb 0.500000 0.500000 0.000000 Nb 0.179382 0.679382 0.500000 Nb ...
0.027471
78.191717
78.406104
78.620492
165.105279
165.109677
165.114076
0.295011
[[ 0.00526809 -0.00170052 -0.00156657 0. 0. 0. ] [-0.00170052 0.00526452 -0.00156522 0. 0. 0. ] [-0.00156657 -0.00156522 0.00518875 0. 0. 0. ] [ 0. 0. 0. 0.0126592 0. 0. ] [ 0. 0. ...
[[262.48547617 119.02343114 115.15280309 0. 0. 0. ] [119.02343114 262.6362015 115.16107106 0. 0. 0. ] [115.15280309 115.16107106 262.23039573 0. 0. 0. ] [ 0. 0. 0. 78.99396218 0. 0. ] [ 0. 0. ...
[[262.48547617 119.02343114 115.15280309 0. 0. 0. ] [119.02343114 262.6362015 115.16107106 0. 0. 0. ] [115.15280309 115.16107106 262.23039573 0. 0. 0. ] [ 0. 0. 0. 78.99396218 0. 0. ] [ 0. 0. ...
mp-11273
Be3Nb
12
166
126.96513
Full Formula (Be9 Nb3) Reduced Formula: Be3Nb abc : 7.500925 7.500925 7.500925 angles: 35.466618 35.466617 35.466618 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Be 0.5 0.5 0.5 1 Be 0.334331 0.334331 0.334331 2 Be 0.665669 0.665...
#\#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...
Be9 Nb3 1.0 2.284683 -1.319063 7.021693 0.000000 2.638124 7.021693 -2.284683 -1.319063 7.021693 Be Nb 9 3 direct 0.500000 0.500000 0.500000 Be 0.334331 0.334331 0.334331 Be 0.665669 0.665669 0.665669 Be 0.583738 0.075697 0.583738 Be 0.583738 0.583738 0.075697 Be 0.075697 0.583738 0.583738 Be 0.924303 0.416262 0.416262 ...
0.063597
123.478201
124.262244
125.046288
154.703233
154.710986
154.718739
0.183217
[[ 3.59400519e-03 -5.82850405e-04 -8.35455724e-04 1.10015198e-04 0.00000000e+00 0.00000000e+00] [-5.82850405e-04 3.60158781e-03 -8.40359247e-04 -9.87586442e-05 0.00000000e+00 0.00000000e+00] [-8.35455724e-04 -8.40359247e-04 3.78572678e-03 -9.39516515e-06 0.00000000e+00 0.00000000e+00] [ 1.10015198e-04...
[[ 3.09046878e+02 6.94185415e+01 8.36025869e+01 -3.71949909e+00 0.00000000e+00 0.00000000e+00] [ 6.94185415e+01 3.08537979e+02 8.38175064e+01 3.33320329e+00 0.00000000e+00 0.00000000e+00] [ 8.36025869e+01 8.38175064e+01 3.01206526e+02 2.69526313e-01 0.00000000e+00 0.00000000e+00] [-3.71949909e+00...
[[ 3.09046878e+02 6.94185412e+01 8.36025872e+01 3.71949841e+00 0.00000000e+00 0.00000000e+00] [ 6.94185412e+01 3.08537980e+02 8.38175061e+01 -3.33320603e+00 0.00000000e+00 0.00000000e+00] [ 8.36025872e+01 8.38175061e+01 3.01206525e+02 -2.69523225e-01 0.00000000e+00 0.00000000e+00] [ 3.71949841e+00...