Datasets:
foundry-ml
/
elastic_tensor_v1-1

Dataset card Data Studio Files
xet
 Community
material_id
stringlengths
4
9
formula
stringlengths
1
11
nsites
int64
2
152
space_group
int64
4
229
volume
float64
15.9
2.4k
structure
stringlengths
226
6.19k
cif
stringlengths
1.55k
9.72k
poscar
stringlengths
156
4.68k
elastic_anisotropy
float64
0
397
G_Reuss
float64
1.87
521
G_VRH
float64
2.72
523
G_Voigt
float64
3.57
525
K_Reuss
float64
4.71
436
K_VRH
float64
6.48
436
K_Voigt
float64
6.48
436
poisson_ratio
float64
0.04
0.47
compliance_tensor
stringlengths
450
606
elastic_tensor
stringlengths
306
606
elastic_tensor_original
stringlengths
306
606
mp-11275
Be2Re
12
194
118.898174
Full Formula (Be8 Re4) Reduced Formula: Be2Re abc : 4.382726 4.382726 7.147528 angles: 90.000000 90.000000 120.000000 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Be 0 0 0 1 Be 0 0 0.5 2 Be 0.831118 0.168882 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...
Be8 Re4 1.0 4.382726 0.000000 0.000000 -2.191363 3.795552 0.000000 0.000000 0.000000 7.147528 Be Re 8 4 direct 0.000000 0.000000 0.000000 Be 0.000000 0.000000 0.500000 Be 0.831118 0.168882 0.750000 Be 0.168882 0.337763 0.250000 Be 0.662237 0.831118 0.250000 Be 0.337763 0.168882 0.750000 Be 0.831118 0.662237 0.750000 Be...
0.003456
172.827664
172.886839
172.946014
242.300467
242.304359
242.30825
0.211791
[[ 0.00237292 -0.00043533 -0.00055554 0. 0. 0. ] [-0.00043533 0.00237376 -0.00055286 0. 0. 0. ] [-0.00055554 -0.00055286 0.00246787 0. 0. 0. ] [ 0. 0. 0. 0.00578091 0. 0. ] [ 0. 0. ...
[[474.25021885 117.99420658 133.19113607 0. 0. 0. ] [117.99420658 473.81952581 132.70733096 0. 0. 0. ] [133.19113607 132.70733096 464.9191604 0. 0. 0. ] [ 0. 0. 0. 172.98324027 0. 0. ] [ 0. 0. ...
[[474.25021885 117.99420658 133.19113607 0. 0. 0. ] [117.99420658 473.81952581 132.70733096 0. 0. 0. ] [133.19113607 132.70733096 464.9191604 0. 0. 0. ] [ 0. 0. 0. 172.98324027 0. 0. ] [ 0. 0. ...
mp-11276
BeRh
2
221
21.68773
Full Formula (Be1 Rh1) Reduced Formula: BeRh abc : 2.788719 2.788719 2.788719 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Be 0 0 0 1 Rh 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...
Be1 Rh1 1.0 2.788719 0.000000 0.000000 0.000000 2.788719 0.000000 0.000000 0.000000 2.788719 Be Rh 1 1 direct 0.000000 0.000000 0.000000 Be 0.500000 0.500000 0.500000 Rh
0.143774
98.455713
99.871152
101.286592
206.581699
206.58276
206.58382
0.291825
[[ 3.25906804e-03 -8.20335623e-04 -8.19199944e-04 0.00000000e+00 -2.37590288e-07 -1.64955386e-06] [-8.20335623e-04 3.24276072e-03 -8.20432874e-04 0.00000000e+00 9.39186878e-07 -9.79331853e-07] [-8.19199944e-04 -8.20432874e-04 3.25880797e-03 0.00000000e+00 -2.37618454e-07 8.86156954e-07] [ 0.00000000e+00...
[[ 3.69543649e+02 1.24946828e+02 1.24352394e+02 0.00000000e+00 0.00000000e+00 5.40681217e-02] [ 1.24946828e+02 3.71603943e+02 1.24963633e+02 0.00000000e+00 -2.51949967e-02 3.99405883e-02] [ 1.24352394e+02 1.24963633e+02 3.69581074e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 3.69543649e+02 1.24946828e+02 1.24352394e+02 0.00000000e+00 0.00000000e+00 5.40681217e-02] [ 1.24946828e+02 3.71603943e+02 1.24963633e+02 0.00000000e+00 -2.51949967e-02 3.99405883e-02] [ 1.24352394e+02 1.24963633e+02 3.69581074e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
mp-11277
ScBe5
6
191
62.444936
Full Formula (Sc1 Be5) Reduced Formula: ScBe5 abc : 4.529522 4.529523 3.514485 angles: 90.000000 90.000000 120.000005 Sites (6) # SP a b c --- ---- -------- -------- --- 0 Sc 0 0 0 1 Be 0.333333 0.666667 0 2 Be 0.666667 0.333333 0 3 Be 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 Be5 1.0 4.529522 0.000000 0.000000 -2.264762 3.922682 0.000000 0.000000 0.000000 3.514485 Sc Be 1 5 direct 0.000000 0.000000 0.000000 Sc 0.333333 0.666667 0.000000 Be 0.666667 0.333333 0.000000 Be 0.500000 0.000000 0.500000 Be 0.500000 0.500000 0.500000 Be 0.000000 0.500000 0.500000 Be
0.287066
100.809258
103.695233
106.581207
108.428577
108.471144
108.513711
0.137521
[[ 4.98452139e-03 -1.39173807e-03 -4.42261572e-04 0.00000000e+00 0.00000000e+00 1.08887816e-05] [-1.39173807e-03 4.97612621e-03 -4.42026044e-04 0.00000000e+00 0.00000000e+00 -8.64904224e-06] [-4.42261572e-04 -4.42026044e-04 3.81406470e-03 0.00000000e+00 0.00000000e+00 -2.74730132e-07] [ 0.00000000e+00...
[[ 2.21708015e+02 6.49601169e+01 3.32367093e+01 0.00000000e+00 0.00000000e+00 -1.43046428e-01] [ 6.49601169e+01 2.22083341e+02 3.32705448e+01 0.00000000e+00 0.00000000e+00 9.48863100e-02] [ 3.32367093e+01 3.32705448e+01 2.69897301e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 2.21708015e+02 6.49601169e+01 3.32367093e+01 0.00000000e+00 0.00000000e+00 -1.43046428e-01] [ 6.49601169e+01 2.22083341e+02 3.32705448e+01 0.00000000e+00 0.00000000e+00 9.48863100e-02] [ 3.32367093e+01 3.32705448e+01 2.69897301e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
mp-11278
Ta2Be
12
140
179.348331
Full Formula (Ta8 Be4) Reduced Formula: Ta2Be abc : 6.035721 6.035721 4.923104 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- -------- -------- ---- 0 Ta 0.160718 0.660718 0 1 Ta 0.339282 0.160718 0 2 Ta 0.160718 0.339282 0.5 3 Ta ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by 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 Be4 1.0 6.035721 0.000000 0.000000 0.000000 6.035721 0.000000 0.000000 0.000000 4.923104 Ta Be 8 4 direct 0.160718 0.660718 0.000000 Ta 0.339282 0.160718 0.000000 Ta 0.160718 0.339282 0.500000 Ta 0.339282 0.839282 0.500000 Ta 0.660718 0.160718 0.500000 Ta 0.839282 0.660718 0.500000 Ta 0.660718 0.839282 0.000000 Ta ...
0.115724
115.35447
116.684663
118.014856
186.779693
186.817992
186.856291
0.24152
[[ 0.0040403 -0.00106091 -0.00115116 0. 0. 0. ] [-0.00106091 0.00404026 -0.00115114 0. 0. 0. ] [-0.00115116 -0.00115114 0.00399976 0. 0. 0. ] [ 0. 0. 0. 0.00745825 0. 0. ] [ 0. 0. ...
[[313.83409903 117.80228007 124.22782391 0. 0. 0. ] [117.80228007 313.83597647 124.22720033 0. 0. 0. ] [124.22782391 124.22720033 321.5219349 0. 0. 0. ] [ 0. 0. 0. 134.07977241 0. 0. ] [ 0. 0. ...
[[313.83409903 117.80228007 124.22782391 0. 0. 0. ] [117.80228007 313.83597647 124.22720033 0. 0. 0. ] [124.22782391 124.22720033 321.5219349 0. 0. 0. ] [ 0. 0. 0. 134.07977241 0. 0. ] [ 0. 0. ...
mp-11279
TiBe
2
221
25.210466
Full Formula (Ti1 Be1) Reduced Formula: TiBe abc : 2.932200 2.932200 2.932200 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Ti 0.5 0.5 0.5 1 Be 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 Be1 1.0 2.932200 0.000000 0.000000 0.000000 2.932200 0.000000 0.000000 0.000000 2.932200 Ti Be 1 1 direct 0.500000 0.500000 0.500000 Ti 0.000000 0.000000 0.000000 Be
1.399429
65.440785
74.598761
83.756737
125.896577
125.896577
125.896577
0.252596
[[ 0.00918531 -0.00326877 -0.00326878 0. 0. 0. ] [-0.00326877 0.00918529 -0.00326881 0. 0. 0. ] [-0.00326878 -0.00326881 0.00918515 0. 0. 0. ] [ 0. 0. 0. 0.00886293 0. 0. ] [ 0. 0. ...
[[179.42501868 99.13046513 99.13175211 0. 0. 0. ] [ 99.13046513 179.42586891 99.13227751 0. 0. 0. ] [ 99.13175211 99.13227751 179.42931409 0. 0. 0. ] [ 0. 0. 0. 112.82953517 0. 0. ] [ 0. 0. ...
[[179.42501868 99.13046513 99.13175211 0. 0. 0. ] [ 99.13046513 179.42586891 99.13227751 0. 0. 0. ] [ 99.13175211 99.13227751 179.42931409 0. 0. 0. ] [ 0. 0. 0. 112.82953517 0. 0. ] [ 0. 0. ...
mp-1128
SiIr
8
62
115.388802
Full Formula (Si4 Ir4) Reduced Formula: SiIr abc : 3.256079 5.586747 6.343220 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- -------- -------- 0 Si 0.25 0.682536 0.938043 1 Si 0.75 0.317464 0.061957 2 Si 0.25 0.182536 0.561957 3...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Si4 Ir4 1.0 3.256079 0.000000 0.000000 0.000000 5.586747 0.000000 0.000000 0.000000 6.343220 Si Ir 4 4 direct 0.250000 0.682536 0.938043 Si 0.750000 0.317464 0.061957 Si 0.250000 0.182536 0.561957 Si 0.750000 0.817464 0.438043 Si 0.250000 0.501863 0.294628 Ir 0.750000 0.498137 0.705372 Ir 0.250000 0.001863 0.205372 Ir ...
1.517845
75.992185
86.63057
97.268955
202.906023
214.868679
226.831335
0.322293
[[ 2.86957230e-03 4.83345203e-05 -2.11254615e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.83345203e-05 5.50521371e-03 -5.24536288e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.11254615e-03 -5.24536288e-03 1.11727529e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[459.22464082 142.39648511 153.68231025 0. 0. 0. ] [142.39648511 372.81729309 201.95390952 0. 0. 0. ] [153.68231025 201.95390952 213.37467374 0. 0. 0. ] [ 0. 0. 0. 116.93183189 0. 0. ] [ 0. 0. ...
[[213.37467374 153.68231025 201.95390952 0. 0. 0. ] [153.68231025 459.22464082 142.39648511 0. 0. 0. ] [201.95390952 142.39648511 372.81729309 0. 0. 0. ] [ 0. 0. 0. 97.45572126 0. 0. ] [ 0. 0. ...
mp-11280
TiBe12
13
191
113.718452
Full Formula (Ti1 Be12) Reduced Formula: TiBe12 abc : 4.235251 4.235251 7.320523 angles: 90.000000 90.000000 119.999994 Sites (13) # SP a b c --- ---- -------- -------- -------- 0 Ti 0 0 0 1 Be 0.333333 0.666667 0 2 Be 0.666667 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...
Ti1 Be12 1.0 4.235251 0.000000 0.000000 -2.117625 3.667835 0.000000 0.000000 0.000000 7.320523 Ti Be 1 12 direct 0.000000 0.000000 0.000000 Ti 0.333333 0.666667 0.000000 Be 0.666667 0.333333 0.000000 Be 0.333333 0.666667 0.500000 Be 0.666667 0.333333 0.500000 Be 0.000000 0.000000 0.653269 Be 0.000000 0.000000 0.346731 ...
5.657367
24.160084
37.828248
51.496413
121.632622
121.634689
121.636756
0.359106
[[ 9.58168966e-03 -6.69219395e-03 -1.14055741e-04 7.13695988e-21 -1.17341856e-18 -1.16555400e-04] [-6.69219395e-03 9.50183039e-03 -8.37614086e-05 -6.88421730e-21 8.19557390e-19 1.12427800e-04] [-1.14055741e-04 -8.37614086e-05 2.91798077e-03 -2.06555934e-23 -4.55820298e-18 3.37331440e-07] [ 7.13695988e-21...
[[ 2.05844800e+02 1.45082400e+02 1.22105000e+01 0.00000000e+00 2.38777347e-15 2.46700000e-01] [ 1.45082400e+02 2.07530200e+02 1.16281000e+01 0.00000000e+00 7.12015772e-16 -2.06500000e-01] [ 1.22105000e+01 1.16281000e+01 3.43513800e+02 0.00000000e+00 2.10341538e-14 0.00000000e+00] [ 0.00000000e+00...
[[ 2.058448e+02 1.450824e+02 1.221050e+01 0.000000e+00 0.000000e+00 2.467000e-01] [ 1.450824e+02 2.075302e+02 1.162810e+01 0.000000e+00 0.000000e+00 -2.065000e-01] [ 1.221050e+01 1.162810e+01 3.435138e+02 0.000000e+00 0.000000e+00 0.000000e+00] [ 0.000000e+00 0.000000e+00 0.000000e+00 1.596340...
mp-11281
Be2V
12
194
116.433695
Full Formula (Be8 V4) Reduced Formula: Be2V abc : 4.367736 4.367736 7.047505 angles: 90.000000 90.000000 120.000002 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Be 0 0 0 1 Be 0 0 0.5 2 Be 0.82868 0.65736 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...
Be8 V4 1.0 4.367736 0.000000 0.000000 -2.183868 3.782570 0.000000 0.000000 0.000000 7.047505 Be V 8 4 direct 0.000000 0.000000 0.000000 Be 0.000000 0.000000 0.500000 Be 0.828680 0.657360 0.250000 Be 0.171320 0.828680 0.750000 Be 0.657360 0.828680 0.750000 Be 0.342640 0.171320 0.250000 Be 0.828680 0.171320 0.250000 Be 0...
0.012255
137.369528
137.535467
137.701407
160.042818
160.05687
160.070923
0.166017
[[ 0.00302819 -0.00040566 -0.00051262 0. 0. 0. ] [-0.00040566 0.00302525 -0.00051272 0. 0. 0. ] [-0.00051262 -0.00051272 0.00305686 0. 0. 0. ] [ 0. 0. 0. 0.00769326 0. 0. ] [ 0. 0. ...
[[349.65088651 58.48441866 68.4438877 0. 0. 0. ] [ 58.48441866 350.00440497 68.51238376 0. 0. 0. ] [ 68.4438877 68.51238376 350.10163421 0. 0. 0. ] [ 0. 0. 0. 129.98397239 0. 0. ] [ 0. 0. ...
[[349.65088651 58.48441866 68.4438877 0. 0. 0. ] [ 58.48441866 350.00440497 68.51238376 0. 0. 0. ] [ 68.4438877 68.51238376 350.10163421 0. 0. 0. ] [ 0. 0. 0. 129.98397239 0. 0. ] [ 0. 0. ...
mp-11282
Be2W
12
194
126.35684
Full Formula (Be8 W4) Reduced Formula: Be2W abc : 4.459384 4.459384 7.336997 angles: 90.000000 90.000000 119.999999 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Be 0 0 0 1 Be 0 0 0.5 2 Be 0.830043 0.660086 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...
Be8 W4 1.0 4.459384 0.000000 0.000000 -2.229692 3.861940 0.000000 0.000000 0.000000 7.336997 Be W 8 4 direct 0.000000 0.000000 0.000000 Be 0.000000 0.000000 0.500000 Be 0.830043 0.660086 0.250000 Be 0.169957 0.830043 0.750000 Be 0.660086 0.830043 0.750000 Be 0.339914 0.169957 0.250000 Be 0.830043 0.169957 0.250000 Be 0...
0.005749
169.537132
169.634379
169.731626
217.995312
217.99669
217.998067
0.191059
[[ 2.42421269e-03 -3.89934184e-04 -4.98441792e-04 0.00000000e+00 0.00000000e+00 4.25509520e-07] [-3.89934184e-04 2.42218403e-03 -4.99246537e-04 0.00000000e+00 0.00000000e+00 -6.84431314e-08] [-4.98441792e-04 -4.99246537e-04 2.51610292e-03 0.00000000e+00 0.00000000e+00 -8.74889109e-08] [ 0.00000000e+00...
[[ 4.49921592e+02 9.46732139e+01 1.07914900e+02 0.00000000e+00 0.00000000e+00 -3.08550917e-02] [ 9.46732139e+01 4.50376278e+02 1.08118742e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.07914900e+02 1.08118742e+02 4.40271022e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 4.49921592e+02 9.46732139e+01 1.07914900e+02 0.00000000e+00 0.00000000e+00 -3.08550917e-02] [ 9.46732139e+01 4.50376278e+02 1.08118742e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.07914900e+02 1.08118742e+02 4.40271022e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
mp-11286
CaHg
2
221
55.19559
Full Formula (Ca1 Hg1) Reduced Formula: CaHg abc : 3.807455 3.807455 3.807455 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Ca 0 0 0 1 Hg 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 Hg1 1.0 3.807455 0.000000 0.000000 0.000000 3.807455 0.000000 0.000000 0.000000 3.807455 Ca Hg 1 1 direct 0.000000 0.000000 0.000000 Ca 0.500000 0.500000 0.500000 Hg
0.598015
18.396895
19.497057
20.597219
35.024466
35.024466
35.024466
0.265229
[[ 0.02904424 -0.00976348 -0.00976386 0. 0. 0. ] [-0.00976348 0.02904421 -0.00976356 0. 0. 0. ] [-0.00976386 -0.00976356 0.02904482 0. 0. 0. ] [ 0. 0. 0. 0.03885098 0. 0. ] [ 0. 0. ...
[[52.20349707 26.43524606 26.43534753 0. 0. 0. ] [26.43524606 52.20314825 26.43496158 0. 0. 0. ] [26.43534753 26.43496158 52.20243998 0. 0. 0. ] [ 0. 0. 0. 25.73937538 0. 0. ] [ 0. 0. ...
[[52.20349707 26.43524606 26.43534753 0. 0. 0. ] [26.43524606 52.20314825 26.43496158 0. 0. 0. ] [26.43534753 26.43496158 52.20243998 0. 0. 0. ] [ 0. 0. 0. 25.73937538 0. 0. ] [ 0. 0. ...
mp-11287
CaHg2
3
191
79.460671
Full Formula (Ca1 Hg2) Reduced Formula: CaHg2 abc : 5.028391 5.028390 3.628804 angles: 90.000000 90.000000 119.999997 Sites (3) # SP a b c --- ---- -------- -------- --- 0 Ca 0 0 0 1 Hg 0.333333 0.666667 0.5 2 Hg 0.666667 0.333333 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 Hg2 1.0 5.028391 0.000000 0.000000 -2.514195 4.354714 0.000000 0.000000 0.000000 3.628804 Ca Hg 1 2 direct 0.000000 0.000000 0.000000 Ca 0.333333 0.666667 0.500000 Hg 0.666667 0.333333 0.500000 Hg
0.913144
15.012233
16.127673
17.243113
34.588849
37.531039
40.473228
0.312062
[[ 0.01713892 -0.00820599 -0.00330262 0. 0. 0. ] [-0.00820599 0.01698018 -0.00324914 0. 0. 0. ] [-0.00330262 -0.00324914 0.02430745 0. 0. 0. ] [ 0. 0. 0. 0.09320984 0. 0. ] [ 0. 0. ...
[[82.16424537 42.94187046 16.90351887 0. 0. 0. ] [42.94187046 82.8809289 16.91302418 0. 0. 0. ] [16.90351887 16.91302418 45.69705329 0. 0. 0. ] [ 0. 0. 0. 10.72848124 0. 0. ] [ 0. 0. ...
[[82.16424537 42.94187046 16.90351887 0. 0. 0. ] [42.94187046 82.8809289 16.91302418 0. 0. 0. ] [16.90351887 16.91302418 45.69705329 0. 0. 0. ] [ 0. 0. 0. 10.72848124 0. 0. ] [ 0. 0. ...
mp-11288
Ca3Hg2
10
127
310.724681
Full Formula (Ca6 Hg4) Reduced Formula: Ca3Hg2 abc : 8.642097 8.642097 4.160423 angles: 90.000000 90.000000 90.000000 Sites (10) # SP a b c --- ---- -------- -------- --- 0 Ca 0 0 0 1 Ca 0.5 0.5 0 2 Ca 0.155003 0.655003 0.5 3 Ca ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by 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 Hg4 1.0 8.642097 0.000000 0.000000 0.000000 8.642097 0.000000 0.000000 0.000000 4.160423 Ca Hg 6 4 direct 0.000000 0.000000 0.000000 Ca 0.500000 0.500000 0.000000 Ca 0.155003 0.655003 0.500000 Ca 0.344997 0.155003 0.500000 Ca 0.655003 0.844997 0.500000 Ca 0.844997 0.344997 0.500000 Ca 0.357018 0.857018 0.000000 Hg ...
1.427706
9.964201
11.385679
12.807158
30.362277
30.379282
30.396286
0.333419
[[ 0.0453119 -0.00454677 -0.0305836 0. 0. 0. ] [-0.00454677 0.04530693 -0.03057934 0. 0. 0. ] [-0.0305836 -0.03057934 0.07373619 0. 0. 0. ] [ 0. 0. 0. 0.05256154 0. 0. ] [ 0. 0. ...
[[42.50423671 22.447487 26.93876209 0. 0. 0. ] [22.447487 42.50611505 26.93838412 0. 0. 0. ] [26.93876209 26.93838412 35.90695632 0. 0. 0. ] [ 0. 0. 0. 19.02531674 0. 0. ] [ 0. 0. ...
[[42.50423671 22.447487 26.93876209 0. 0. 0. ] [22.447487 42.50611505 26.93838412 0. 0. 0. ] [26.93876209 26.93838412 35.90695632 0. 0. 0. ] [ 0. 0. 0. 19.02531674 0. 0. ] [ 0. 0. ...
mp-1129
ScIr
2
221
33.818188
Full Formula (Sc1 Ir1) Reduced Formula: ScIr abc : 3.233827 3.233827 3.233827 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Sc 0.5 0.5 0.5 1 Ir 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc1 Ir1 1.0 3.233827 0.000000 0.000000 0.000000 3.233827 0.000000 0.000000 0.000000 3.233827 Sc Ir 1 1 direct 0.500000 0.500000 0.500000 Sc 0.000000 0.000000 0.000000 Ir
0.066277
74.861443
75.357552
75.85366
165.68068
165.68125
165.681819
0.302523
[[ 0.00575607 -0.00187817 -0.00187327 0. 0. 0. ] [-0.00187817 0.00575608 -0.00187327 0. 0. 0. ] [-0.00187327 -0.00187327 0.00577298 0. 0. 0. ] [ 0. 0. 0. 0.0120812 0. 0. ] [ 0. 0. ...
[[253.3097809 122.32081248 121.88816148 0. 0. 0. ] [122.32081248 253.30918731 121.88801355 0. 0. 0. ] [121.88816148 121.88801355 252.3234283 0. 0. 0. ] [ 0. 0. 0. 82.77324382 0. 0. ] [ 0. 0. ...
[[253.3097809 122.32081248 121.88816148 0. 0. 0. ] [122.32081248 253.30918731 121.88801355 0. 0. 0. ] [121.88816148 121.88801355 252.3234283 0. 0. 0. ] [ 0. 0. 0. 82.77324382 0. 0. ] [ 0. 0. ...
mp-11290
CaSn3
4
221
109.092405
Full Formula (Ca1 Sn3) Reduced Formula: CaSn3 abc : 4.778206 4.778206 4.778206 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Ca 0 0 0 1 Sn 0 0.5 0.5 2 Sn 0.5 0.5 0 3 Sn 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...
Ca1 Sn3 1.0 4.778206 0.000000 0.000000 0.000000 4.778206 0.000000 0.000000 0.000000 4.778206 Ca Sn 1 3 direct 0.000000 0.000000 0.000000 Ca 0.000000 0.500000 0.500000 Sn 0.500000 0.500000 0.000000 Sn 0.500000 0.000000 0.500000 Sn
0.070366
25.872347
26.054401
26.236454
43.35359
43.35359
43.35359
0.249662
[[ 0.0173508 -0.0048311 -0.004831 0. 0. 0. ] [-0.0048311 0.01735066 -0.00483101 0. 0. 0. ] [-0.004831 -0.00483101 0.0173509 0. 0. 0. ] [ 0. 0. 0. 0.0348431 0. 0. ] [ 0. 0. ...
[[73.40825299 28.32664203 28.32597225 0. 0. 0. ] [28.32664203 73.40892156 28.32619484 0. 0. 0. ] [28.32597225 28.32619484 73.40751365 0. 0. 0. ] [ 0. 0. 0. 28.70008786 0. 0. ] [ 0. 0. ...
[[73.40825299 28.32664203 28.32597225 0. 0. 0. ] [28.32664203 73.40892156 28.32619484 0. 0. 0. ] [28.32597225 28.32619484 73.40751365 0. 0. 0. ] [ 0. 0. 0. 28.70008786 0. 0. ] [ 0. 0. ...
mp-11299
Cd2Hg
6
139
144.55626
Full Formula (Cd4 Hg2) Reduced Formula: Cd2Hg abc : 4.038342 4.038342 8.864022 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 Cd 0.5 0.5 0.833681 1 Cd 0.5 0.5 0.166319 2 Cd 0 0 0.333681 3 Cd 0 0 0.666319 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by 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 Hg2 1.0 4.038342 0.000000 0.000000 0.000000 4.038342 0.000000 0.000000 0.000000 8.864022 Cd Hg 4 2 direct 0.500000 0.500000 0.833681 Cd 0.500000 0.500000 0.166319 Cd 0.000000 0.000000 0.333681 Cd 0.000000 0.000000 0.666319 Cd 0.000000 0.000000 0.000000 Hg 0.500000 0.500000 0.500000 Hg
1.712603
11.314665
13.112413
14.910162
35.17498
37.351208
39.527437
0.34286
[[ 0.05331422 -0.03587658 -0.00470399 0. 0. 0. ] [-0.03587658 0.05331358 -0.00470391 0. 0. 0. ] [-0.00470399 -0.00470391 0.01237048 0. 0. 0. ] [ 0. 0. 0. 0.06599826 0. 0. ] [ 0. 0. ...
[[ 41.68104207 30.46931605 27.43567327 0. 0. 0. ] [ 30.46931605 41.68150823 27.43577562 0. 0. 0. ] [ 27.43567327 27.43577562 101.70284884 0. 0. 0. ] [ 0. 0. 0. 15.1519141 0. 0. ] [ 0. 0. ...
[[ 41.68104207 30.46931605 27.43567327 0. 0. 0. ] [ 30.46931605 41.68150823 27.43577562 0. 0. 0. ] [ 27.43567327 27.43577562 101.70284884 0. 0. 0. ] [ 0. 0. 0. 15.1519141 0. 0. ] [ 0. 0. ...
mp-113
Tc
2
194
29.202238
Full Formula (Tc2) Reduced Formula: Tc abc : 2.761724 2.761724 4.421044 angles: 90.000000 90.000000 120.000001 Sites (2) # SP a b c --- ---- -------- -------- ---- 0 Tc 0.333333 0.666667 0.75 1 Tc 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...
Tc2 1.0 2.761724 0.000000 0.000000 -1.380862 2.391723 0.000000 0.000000 0.000000 4.421044 Tc 2 direct 0.333333 0.666667 0.750000 Tc 0.666667 0.333333 0.250000 Tc
0.135613
139.998055
141.892759
143.787463
300.14604
300.187337
300.228634
0.295829
[[ 2.61229808e-03 -9.80014185e-04 -4.99926831e-04 0.00000000e+00 0.00000000e+00 -6.55164354e-06] [-9.80014185e-04 2.61417636e-03 -5.05584325e-04 0.00000000e+00 0.00000000e+00 4.54254011e-06] [-4.99926831e-04 -5.05584325e-04 2.07628769e-03 0.00000000e+00 0.00000000e+00 3.85333146e-06] [ 0.00000000e+00...
[[ 4.98841859e+02 2.20627367e+02 1.73833971e+02 0.00000000e+00 0.00000000e+00 2.16356650e-01] [ 2.20627367e+02 4.99014345e+02 1.74634832e+02 0.00000000e+00 0.00000000e+00 -2.02539252e-01] [ 1.73833971e+02 1.74634832e+02 5.66009163e+02 0.00000000e+00 0.00000000e+00 -2.48782378e-01] [ 0.00000000e+00...
[[ 4.98841859e+02 2.20627367e+02 1.73833971e+02 0.00000000e+00 0.00000000e+00 2.16356650e-01] [ 2.20627367e+02 4.99014345e+02 1.74634832e+02 0.00000000e+00 0.00000000e+00 -2.02539252e-01] [ 1.73833971e+02 1.74634832e+02 5.66009163e+02 0.00000000e+00 0.00000000e+00 -2.48782378e-01] [ 0.00000000e+00...
mp-11300
TiCdHg2
4
123
82.71951
Full Formula (Ti1 Cd1 Hg2) Reduced Formula: TiCdHg2 abc : 4.465273 4.465273 4.148699 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Ti 0.5 0.5 0 1 Cd 0 0 0 2 Hg 0 0.5 0.5 3 Hg 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...
Ti1 Cd1 Hg2 1.0 4.465273 0.000000 0.000000 0.000000 4.465273 0.000000 0.000000 0.000000 4.148699 Ti Cd Hg 1 1 2 direct 0.500000 0.500000 0.000000 Ti 0.000000 0.000000 0.000000 Cd 0.000000 0.500000 0.500000 Hg 0.500000 0.000000 0.500000 Hg
0.995861
25.871781
28.447578
31.023375
72.686602
72.69604
72.705478
0.326916
[[ 0.01753149 -0.0014977 -0.01129685 0. 0. 0. ] [-0.0014977 0.01753113 -0.01129648 0. 0. 0. ] [-0.01129685 -0.01129648 0.02687714 0. 0. 0. ] [ 0. 0. 0. 0.02421435 0. 0. ] [ 0. 0. ...
[[102.75780194 50.20663665 64.29248573 0. 0. 0. ] [ 50.20663665 102.7581316 64.29189391 0. 0. 0. ] [ 64.29248573 64.29189391 91.25133829 0. 0. 0. ] [ 0. 0. 0. 41.2978239 0. 0. ] [ 0. 0. ...
[[102.75780194 50.20663665 64.29248573 0. 0. 0. ] [ 50.20663665 102.7581316 64.29189391 0. 0. 0. ] [ 64.29248573 64.29189391 91.25133829 0. 0. 0. ] [ 0. 0. 0. 41.2978239 0. 0. ] [ 0. 0. ...
mp-11307
MgCd
4
51
86.553779
Full Formula (Mg2 Cd2) Reduced Formula: MgCd abc : 3.237377 5.054400 5.289605 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- ---- -------- 0 Mg 0.5 0.25 0.683797 1 Mg 0.5 0.75 0.316203 2 Cd 0 0.25 0.182023 3 Cd 0 0.75 0.8179...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg2 Cd2 1.0 3.237377 0.000000 0.000000 0.000000 5.054400 0.000000 0.000000 0.000000 5.289605 Mg Cd 2 2 direct 0.500000 0.250000 0.683797 Mg 0.500000 0.750000 0.316203 Mg 0.000000 0.250000 0.182023 Cd 0.000000 0.750000 0.817977 Cd
0.16674
19.43059
19.751207
20.071825
43.201313
43.238747
43.276181
0.301784
[[ 0.02452726 -0.00499432 -0.01091877 0. 0. 0. ] [-0.00499432 0.01577429 -0.00354398 0. 0. 0. ] [-0.01091877 -0.00354398 0.02176005 0. 0. 0. ] [ 0. 0. 0. 0.05039872 0. 0. ] [ 0. 0. ...
[[62.38228699 27.80082885 35.83004615 0. 0. 0. ] [27.80082885 78.19157245 26.68468483 0. 0. 0. ] [35.83004615 26.68468483 68.28064624 0. 0. 0. ] [ 0. 0. 0. 19.84177212 0. 0. ] [ 0. 0. ...
[[68.28064624 35.83004615 26.68468483 0. 0. 0. ] [35.83004615 62.38228699 27.80082885 0. 0. 0. ] [26.68468483 27.80082885 78.19157245 0. 0. 0. ] [ 0. 0. 0. 18.78971168 0. 0. ] [ 0. 0. ...
mp-1135
NbPd3
8
139
125.96885
Full Formula (Nb2 Pd6) Reduced Formula: NbPd3 abc : 3.944359 3.944359 8.096743 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- --- --- ---- 0 Nb 0 0 0 1 Nb 0.5 0.5 0.5 2 Pd 0.5 0.5 0 3 Pd 0.5 0 0.75 4 Pd 0 0.5 0.75 5 Pd...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Nb2 Pd6 1.0 3.944359 0.000000 0.000000 0.000000 3.944359 0.000000 0.000000 0.000000 8.096743 Nb Pd 2 6 direct 0.000000 0.000000 0.000000 Nb 0.500000 0.500000 0.500000 Nb 0.500000 0.500000 0.000000 Pd 0.500000 0.000000 0.750000 Pd 0.000000 0.500000 0.750000 Pd 0.000000 0.000000 0.500000 Pd 0.000000 0.500000 0.250000 Pd ...
0.604123
79.107732
83.886738
88.665743
200.076306
200.077214
200.078122
0.31607
[[ 7.04840201e-03 -3.49338440e-03 -1.88088159e-03 0.00000000e+00 -3.02637963e-09 -1.03134022e-05] [-3.49338440e-03 7.05176003e-03 -1.88559775e-03 0.00000000e+00 1.88535299e-09 6.42497179e-06] [-1.88088159e-03 -1.88559775e-03 5.41765852e-03 0.00000000e+00 1.14558674e-09 3.90397053e-06] [ 0.00000000e+00...
[[ 2.69901321e+02 1.75053964e+02 1.54630144e+02 0.00000000e+00 0.00000000e+00 1.19580845e-01] [ 1.75053964e+02 2.69897883e+02 1.54711644e+02 0.00000000e+00 0.00000000e+00 -6.03647200e-02] [ 1.54630144e+02 1.54711644e+02 2.92112386e+02 0.00000000e+00 0.00000000e+00 -6.11556283e-02] [ 0.00000000e+00...
[[ 2.69901321e+02 1.75053964e+02 1.54630144e+02 0.00000000e+00 0.00000000e+00 1.19580845e-01] [ 1.75053964e+02 2.69897883e+02 1.54711644e+02 0.00000000e+00 0.00000000e+00 -6.03647200e-02] [ 1.54630144e+02 1.54711644e+02 2.92112386e+02 0.00000000e+00 0.00000000e+00 -6.11556283e-02] [ 0.00000000e+00...
mp-11350
CaAl9Co2
12
191
208.014645
Full Formula (Ca1 Al9 Co2) Reduced Formula: CaAl9Co2 abc : 7.892388 7.892388 3.856083 angles: 90.000000 90.000000 119.999998 Sites (12) # SP a b c --- ---- -------- -------- --- 0 Ca 0 0 0 1 Al 0.5 0 0 2 Al 0.5 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...
Ca1 Al9 Co2 1.0 7.892388 0.000000 0.000000 -3.946194 6.835009 0.000000 0.000000 0.000000 3.856083 Ca Al Co 1 9 2 direct 0.000000 0.000000 0.000000 Ca 0.500000 0.000000 0.000000 Al 0.500000 0.500000 0.000000 Al 0.000000 0.500000 0.000000 Al 0.212328 0.424654 0.500000 Al 0.787672 0.212328 0.500000 Al 0.424654 0.212328 0....
0.090545
55.404166
55.875635
56.347104
84.274879
84.50447
84.73406
0.2291
[[ 0.00773085 -0.0025358 -0.00153796 0. 0. 0. ] [-0.0025358 0.00770854 -0.00153589 0. 0. 0. ] [-0.00153796 -0.00153589 0.00764585 0. 0. 0. ] [ 0. 0. 0. 0.0156027 0. 0. ] [ 0. 0. ...
[[158.03028341 60.75074879 43.99129468 0. 0. 0. ] [ 60.75074879 158.48898792 44.05715377 0. 0. 0. ] [ 43.99129468 44.05715377 148.48887839 0. 0. 0. ] [ 0. 0. 0. 64.09148878 0. 0. ] [ 0. 0. ...
[[158.03028341 60.75074879 43.99129468 0. 0. 0. ] [ 60.75074879 158.48898792 44.05715377 0. 0. 0. ] [ 43.99129468 44.05715377 148.48887839 0. 0. 0. ] [ 0. 0. 0. 64.09148878 0. 0. ] [ 0. 0. ...
mp-11358
TaCo3
4
221
48.545131
Full Formula (Ta1 Co3) Reduced Formula: TaCo3 abc : 3.647947 3.647947 3.647947 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Ta 0 0 0 1 Co 0 0.5 0.5 2 Co 0.5 0.5 0 3 Co 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 Co3 1.0 3.647947 0.000000 0.000000 0.000000 3.647947 0.000000 0.000000 0.000000 3.647947 Ta Co 1 3 direct 0.000000 0.000000 0.000000 Ta 0.000000 0.500000 0.500000 Co 0.500000 0.500000 0.000000 Co 0.500000 0.000000 0.500000 Co
0.751763
106.945201
114.983761
123.022321
146.842609
146.850756
146.858903
0.189533
[[ 5.35458855e-03 -1.54568286e-03 -1.54580707e-03 -5.88589456e-06 4.00287006e-07 -1.81164224e-05] [-1.54568286e-03 5.36123069e-03 -1.54192307e-03 -4.51670257e-06 3.35274052e-06 -1.83020465e-05] [-1.54580707e-03 -1.54192307e-03 5.36101926e-03 -4.45065331e-06 -1.30168112e-07 -3.08140800e-05] [-5.88589456e-06...
[[ 2.43716423e+02 9.86440978e+01 9.86540998e+01 3.63438375e-01 -6.50988133e-02 1.45198177e+00] [ 9.86440978e+01 2.43276388e+02 9.84224174e+01 3.31833790e-01 -1.31997140e-01 1.45382231e+00] [ 9.86540998e+01 9.84224174e+01 2.43296089e+02 3.30350860e-01 -5.29302550e-02 1.73811961e+00] [ 3.63438375e-01...
[[ 2.43716423e+02 9.86440978e+01 9.86540998e+01 3.63438375e-01 -6.50988133e-02 1.45198177e+00] [ 9.86440978e+01 2.43276388e+02 9.84224174e+01 3.31833790e-01 -1.31997140e-01 1.45382231e+00] [ 9.86540998e+01 9.84224174e+01 2.43296089e+02 3.30350860e-01 -5.29302550e-02 1.73811961e+00] [ 3.63438375e-01...
mp-11361
MgCuSn
12
216
243.969271
Full Formula (Mg4 Cu4 Sn4) Reduced Formula: MgCuSn abc : 6.248537 6.248537 6.248537 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- ---- ---- 0 Mg 0.25 0.25 0.25 1 Mg 0.25 0.75 0.75 2 Mg 0.75 0.25 0.75 3 Mg 0.75 0.75 0.25 4 Cu ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by 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 Cu4 Sn4 1.0 6.248537 0.000000 0.000000 0.000000 6.248537 0.000000 0.000000 0.000000 6.248537 Mg Cu Sn 4 4 4 direct 0.250000 0.250000 0.250000 Mg 0.250000 0.750000 0.750000 Mg 0.750000 0.250000 0.750000 Mg 0.750000 0.750000 0.250000 Mg 0.000000 0.000000 0.000000 Cu 0.000000 0.500000 0.500000 Cu 0.500000 0.000000 0.5...
0.146221
29.380856
29.810051
30.239246
63.14308
63.147533
63.151986
0.296057
[[ 0.015231 -0.00530949 -0.00473175 0. 0. 0. ] [-0.00530949 0.01607564 -0.00530907 0. 0. 0. ] [-0.00473175 -0.00530907 0.01523101 0. 0. 0. ] [ 0. 0. 0. 0.02922024 0. 0. ] [ 0. 0. ...
[[96.55506267 47.23425419 46.46074998 0. 0. 0. ] [47.23425419 93.4052285 47.23227307 0. 0. 0. ] [46.46074998 47.23227307 96.55303174 0. 0. 0. ] [ 0. 0. 0. 34.22284908 0. 0. ] [ 0. 0. ...
[[96.55506267 47.23425419 46.46074998 0. 0. 0. ] [47.23425419 93.4052285 47.23227307 0. 0. 0. ] [46.46074998 47.23227307 96.55303174 0. 0. 0. ] [ 0. 0. 0. 34.22284908 0. 0. ] [ 0. 0. ...
mp-11364
TiCu
2
221
29.401224
Full Formula (Ti1 Cu1) Reduced Formula: TiCu abc : 3.088574 3.088574 3.082118 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Ti 0.5 0.5 0.5 1 Cu 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ti1 Cu1 1.0 3.088574 0.000000 0.000000 0.000000 3.088574 0.000000 0.000000 0.000000 3.082118 Ti Cu 1 1 direct 0.500000 0.500000 0.500000 Ti 0.000000 0.000000 0.000000 Cu
1.836483
36.814243
43.575114
50.335984
128.365773
128.36579
128.365807
0.347523
[[ 0.01639894 -0.00704363 -0.00676131 0. 0. 0. ] [-0.00704363 0.01639865 -0.00676116 0. 0. 0. ] [-0.00676131 -0.00676116 0.01612486 0. 0. 0. ] [ 0. 0. 0. 0.01441767 0. 0. ] [ 0. 0. ...
[[157.00869348 114.35193772 113.78310151 0. 0. 0. ] [114.35193772 157.01059265 113.7835016 0. 0. 0. ] [113.78310151 113.7835016 157.43589551 0. 0. 0. ] [ 0. 0. 0. 69.35934343 0. 0. ] [ 0. 0. ...
[[157.00869348 114.35193772 113.78310151 0. 0. 0. ] [114.35193772 157.01059265 113.7835016 0. 0. 0. ] [113.78310151 113.7835016 157.43589551 0. 0. 0. ] [ 0. 0. 0. 69.35934343 0. 0. ] [ 0. 0. ...
mp-1138
LiF
8
225
67.991524
Full Formula (Li4 F4) Reduced Formula: LiF abc : 4.081486 4.081486 4.081486 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- --- --- --- 0 Li 0 0 0 1 Li 0 0.5 0.5 2 Li 0.5 0 0.5 3 Li 0.5 0.5 0 4 F 0 0.5 0 5 F 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 F4 1.0 4.081486 0.000000 0.000000 0.000000 4.081486 0.000000 0.000000 0.000000 4.081486 Li F 4 4 direct 0.000000 0.000000 0.000000 Li 0.000000 0.500000 0.500000 Li 0.500000 0.000000 0.500000 Li 0.500000 0.500000 0.000000 Li 0.000000 0.500000 0.000000 F 0.000000 0.000000 0.500000 F 0.500000 0.500000 0.500000 F 0.500...
0.158681
50.147699
50.943394
51.739089
69.880749
69.881126
69.881504
0.206758
[[ 9.71659649e-03 -2.47328050e-03 -2.47366970e-03 0.00000000e+00 0.00000000e+00 1.71091913e-05] [-2.47328050e-03 9.71724104e-03 -2.47314250e-03 0.00000000e+00 0.00000000e+00 1.70334742e-05] [-2.47366970e-03 -2.47314250e-03 9.71644070e-03 0.00000000e+00 0.00000000e+00 1.70858544e-05] [ 0.00000000e+00...
[[124.57436742 42.53499484 42.541766 0. 0. -0.2109713 ] [ 42.53499484 124.56184993 42.53412788 0. 0. -0.21058527] [ 42.541766 42.53412788 124.57553927 0. 0. -0.21085888] [ 0. 0. 0. 58.887943 0. 0. ] [ 0. 0. ...
[[124.57436742 42.53499484 42.541766 0. 0. -0.2109713 ] [ 42.53499484 124.56184993 42.53412788 0. 0. -0.21058527] [ 42.541766 42.53412788 124.57553927 0. 0. -0.21085888] [ 0. 0. 0. 58.887943 0. 0. ] [ 0. 0. ...
mp-11385
YFe5
6
191
86.107467
Full Formula (Y1 Fe5) Reduced Formula: YFe5 abc : 5.021627 5.021628 3.942949 angles: 90.000000 90.000000 120.000002 Sites (6) # SP a b c --- ---- -------- -------- --- 0 Y 0 0 0 1 Fe 0.333333 0.666667 0 2 Fe 0.666667 0.333333 0 3 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...
Y1 Fe5 1.0 5.021627 0.000000 0.000000 -2.510814 4.348857 0.000000 0.000000 0.000000 3.942949 Y Fe 1 5 direct 0.000000 0.000000 0.000000 Y 0.333333 0.666667 0.000000 Fe 0.666667 0.333333 0.000000 Fe 0.500000 0.000000 0.500000 Fe 0.500000 0.500000 0.500000 Fe 0.000000 0.500000 0.500000 Fe
0.133918
67.276293
67.77449
68.272687
101.717555
104.762264
107.806972
0.233912
[[ 6.96516150e-03 -1.20120269e-03 -1.57789936e-03 0.00000000e+00 0.00000000e+00 -5.02591857e-07] [-1.20120269e-03 6.83123998e-03 -1.62508496e-03 0.00000000e+00 0.00000000e+00 2.85824001e-06] [-1.57789936e-03 -1.62508496e-03 4.84311720e-03 0.00000000e+00 0.00000000e+00 -6.79947249e-07] [ 0.00000000e+00...
[[ 1.67375508e+02 4.60821296e+01 6.99939871e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.60821296e+01 1.71772359e+02 7.26510647e+01 0.00000000e+00 0.00000000e+00 -2.74915400e-02] [ 6.99939871e+01 7.26510647e+01 2.53660518e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 1.67375508e+02 4.60821296e+01 6.99939871e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.60821296e+01 1.71772359e+02 7.26510647e+01 0.00000000e+00 0.00000000e+00 -2.74915400e-02] [ 6.99939871e+01 7.26510647e+01 2.53660518e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
mp-1139
Co3Mo
8
194
92.570284
Full Formula (Co6 Mo2) Reduced Formula: Co3Mo abc : 5.113244 5.113244 4.088349 angles: 90.000000 90.000000 120.000001 Sites (8) # SP a b c --- ---- -------- -------- ---- 0 Co 0.837999 0.675998 0.25 1 Co 0.162001 0.837999 0.75 2 Co 0.675998 0.837999 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...
Co6 Mo2 1.0 5.113244 0.000000 0.000000 -2.556622 4.428199 0.000000 0.000000 0.000000 4.088349 Co Mo 6 2 direct 0.837999 0.675998 0.250000 Co 0.162001 0.837999 0.750000 Co 0.675998 0.837999 0.750000 Co 0.324002 0.162001 0.250000 Co 0.837999 0.162001 0.250000 Co 0.162001 0.324002 0.750000 Co 0.333333 0.666667 0.250000 Mo...
0.133807
131.45394
133.206402
134.958863
260.360536
260.424716
260.488895
0.281505
[[ 2.71422770e-03 -9.19167740e-04 -5.43785354e-04 0.00000000e+00 0.00000000e+00 5.74248798e-07] [-9.19167740e-04 2.77851785e-03 -5.14000120e-04 0.00000000e+00 0.00000000e+00 1.33304386e-06] [-5.43785354e-04 -5.14000120e-04 2.30198873e-03 0.00000000e+00 0.00000000e+00 8.68859152e-07] [ 0.00000000e+00...
[[ 4.58869361e+02 1.79256221e+02 1.48421331e+02 0.00000000e+00 0.00000000e+00 -8.63498750e-02] [ 1.79256221e+02 4.45436777e+02 1.41804153e+02 0.00000000e+00 0.00000000e+00 -1.12130090e-01] [ 1.48421331e+02 1.41804153e+02 5.01130508e+02 0.00000000e+00 0.00000000e+00 -9.70516533e-02] [ 0.00000000e+00...
[[ 4.58869361e+02 1.79256221e+02 1.48421331e+02 0.00000000e+00 0.00000000e+00 -8.63498750e-02] [ 1.79256221e+02 4.45436777e+02 1.41804153e+02 0.00000000e+00 0.00000000e+00 -1.12130090e-01] [ 1.48421331e+02 1.41804153e+02 5.01130508e+02 0.00000000e+00 0.00000000e+00 -9.70516533e-02] [ 0.00000000e+00...
mp-1143
Al2O3
30
167
262.216321
Full Formula (Al12 O18) Reduced Formula: Al2O3 abc : 4.805406 4.805407 13.111997 angles: 90.000000 90.000000 120.000008 Sites (30) # SP a b c --- ---- -------- -------- -------- 0 Al 0 0 0.352161 1 Al 0.666667 0.333333 0.685495 2 Al 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...
Al12 O18 1.0 4.805406 0.000000 0.000000 -2.402704 4.161604 0.000000 0.000000 0.000000 13.111997 Al O 12 18 direct 0.000000 0.000000 0.352161 Al 0.666667 0.333333 0.685495 Al 0.333333 0.666667 0.018828 Al 0.000000 0.000000 0.147839 Al 0.666667 0.333333 0.481172 Al 0.333333 0.666667 0.814505 Al 0.000000 0.000000 0.852161...
0.155
145.085
147.32
149.555
232.166
232.321
232.476
0.238
[[ 2.59285319e-03 -7.76863789e-04 -4.31444913e-04 -5.15364998e-04 -1.98697043e-09 2.65916745e-10] [-7.76863789e-04 2.59180737e-03 -4.31126988e-04 5.15060404e-04 1.98579607e-09 -2.65759581e-10] [-4.31444913e-04 -4.31126988e-04 2.40146138e-03 4.98014839e-08 1.92007754e-13 -2.56964453e-14] [-5.15364998e-04...
[[ 4.525220e+02 1.496050e+02 1.081575e+02 2.025050e+01 0.000000e+00 0.000000e+00] [ 1.496050e+02 4.526850e+02 1.081475e+02 -2.023900e+01 0.000000e+00 0.000000e+00] [ 1.081575e+02 1.081475e+02 4.552600e+02 2.000000e-03 0.000000e+00 0.000000e+00] [ 2.025050e+01 -2.023900e+01 2.000000e-03 1.323890...
[[ 4.525220e+02 1.496050e+02 1.081575e+02 2.025050e+01 0.000000e+00 0.000000e+00] [ 1.496050e+02 4.526850e+02 1.081475e+02 -2.023900e+01 0.000000e+00 0.000000e+00] [ 1.081575e+02 1.081475e+02 4.552600e+02 2.000000e-03 0.000000e+00 0.000000e+00] [ 2.025050e+01 -2.023900e+01 2.000000e-03 1.323890...
mp-11449
HfMn2
12
194
169.526861
Full Formula (Hf4 Mn8) Reduced Formula: HfMn2 abc : 4.899896 4.899894 8.153316 angles: 90.000000 90.000000 119.999998 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Hf 0.333333 0.666667 0.436303 1 Hf 0.666667 0.333333 0.936303 2 Hf 0.666667 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf4 Mn8 1.0 4.899896 0.000000 0.000000 -2.449947 4.243433 0.000000 0.000000 0.000000 8.153316 Hf Mn 4 8 direct 0.333333 0.666667 0.436303 Hf 0.666667 0.333333 0.936303 Hf 0.666667 0.333333 0.563697 Hf 0.333333 0.666667 0.063697 Hf 0.170545 0.341090 0.750000 Mn 0.829455 0.170545 0.250000 Mn 0.341090 0.170545 0.250000 Mn...
0.595867
50.111143
53.078368
56.045594
191.963165
192.32195
192.680734
0.373632
[[ 9.14116839e-03 -6.11702700e-03 -1.43050860e-03 0.00000000e+00 0.00000000e+00 -1.13198153e-05] [-6.11702700e-03 9.04168562e-03 -1.32384658e-03 0.00000000e+00 0.00000000e+00 2.14707202e-05] [-1.43050860e-03 -1.32384658e-03 4.76924309e-03 0.00000000e+00 0.00000000e+00 2.26334979e-05] [ 0.00000000e+00...
[[ 2.61769192e+02 1.96582394e+02 1.33084402e+02 0.00000000e+00 0.00000000e+00 -1.70371570e-01] [ 1.96582394e+02 2.62913322e+02 1.31944520e+02 0.00000000e+00 0.00000000e+00 -2.55613205e-01] [ 1.33084402e+02 1.31944520e+02 2.86221462e+02 0.00000000e+00 0.00000000e+00 -3.11420828e-01] [ 0.00000000e+00...
[[ 2.61769192e+02 1.96582394e+02 1.33084402e+02 0.00000000e+00 0.00000000e+00 -1.70371570e-01] [ 1.96582394e+02 2.62913322e+02 1.31944520e+02 0.00000000e+00 0.00000000e+00 -2.55613205e-01] [ 1.33084402e+02 1.31944520e+02 2.86221462e+02 0.00000000e+00 0.00000000e+00 -3.11420828e-01] [ 0.00000000e+00...
mp-1145
TiB2
3
191
25.719456
Full Formula (Ti1 B2) Reduced Formula: TiB2 abc : 3.035351 3.035352 3.223392 angles: 90.000000 90.000000 119.999999 Sites (3) # SP a b c --- ---- -------- -------- --- 0 Ti 0 0 0 1 B 0.333333 0.666667 0.5 2 B 0.666667 0.333333 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 B2 1.0 3.035351 0.000000 0.000000 -1.517676 2.628692 0.000000 0.000000 0.000000 3.223392 Ti B 1 2 direct 0.000000 0.000000 0.000000 Ti 0.333333 0.666667 0.500000 B 0.666667 0.333333 0.500000 B
0.140201
249.763046
252.737516
255.711986
250.646142
253.291634
255.937126
0.125616
[[ 1.64759064e-03 -1.44440153e-04 -3.62655123e-04 0.00000000e+00 0.00000000e+00 -1.53210051e-07] [-1.44440153e-04 1.64398092e-03 -3.58387178e-04 0.00000000e+00 0.00000000e+00 1.34315422e-08] [-3.62655123e-04 -3.58387178e-04 2.42908171e-03 0.00000000e+00 0.00000000e+00 3.37234313e-08] [ 0.00000000e+00...
[[6.37421310e+02 7.93004068e+01 1.06865220e+02 0.00000000e+00 0.00000000e+00 2.66965383e-02] [7.93004068e+01 6.38359883e+02 1.06023068e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.06865220e+02 1.06023068e+02 4.43275548e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.0...
[[6.37421310e+02 7.93004068e+01 1.06865220e+02 0.00000000e+00 0.00000000e+00 2.66965383e-02] [7.93004068e+01 6.38359883e+02 1.06023068e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.06865220e+02 1.06023068e+02 4.43275548e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.0...
mp-11452
HfOs
2
221
34.641799
Full Formula (Hf1 Os1) Reduced Formula: HfOs abc : 3.259869 3.259869 3.259869 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Hf 0 0 0 1 Os 0.5 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf1 Os1 1.0 3.259869 0.000000 0.000000 0.000000 3.259869 0.000000 0.000000 0.000000 3.259869 Hf Os 1 1 direct 0.000000 0.000000 0.000000 Hf 0.500000 0.500000 0.500000 Os
0.070483
116.160659
116.9794
117.798141
229.23093
229.23093
229.23093
0.281937
[[ 0.00294979 -0.00074783 -0.00074782 0. 0. 0. ] [-0.00074783 0.00294979 -0.00074783 0. 0. 0. ] [-0.00074782 -0.00074783 0.00294979 0. 0. 0. ] [ 0. 0. 0. 0.0094178 0. 0. ] [ 0. 0. ...
[[409.52722604 139.08266867 139.08245694 0. 0. 0. ] [139.08266867 409.52758219 139.08288933 0. 0. 0. ] [139.08245694 139.08288933 409.52753518 0. 0. 0. ] [ 0. 0. 0. 106.18186628 0. 0. ] [ 0. 0. ...
[[409.52722604 139.08266867 139.08245694 0. 0. 0. ] [139.08266867 409.52758219 139.08288933 0. 0. 0. ] [139.08245694 139.08288933 409.52753518 0. 0. 0. ] [ 0. 0. 0. 106.18186628 0. 0. ] [ 0. 0. ...
mp-11453
HfPd3
16
194
259.015383
Full Formula (Hf4 Pd12) Reduced Formula: HfPd3 abc : 5.670289 5.670288 9.302176 angles: 90.000000 90.000000 119.999997 Sites (16) # SP a b c --- ---- -------- -------- ---- 0 Hf 0.666667 0.333333 0.75 1 Hf 0.333333 0.666667 0.25 2 Hf 0 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...
Hf4 Pd12 1.0 5.670289 0.000000 0.000000 -2.835144 4.910614 0.000000 0.000000 0.000000 9.302176 Hf Pd 4 12 direct 0.666667 0.333333 0.750000 Hf 0.333333 0.666667 0.250000 Hf 0.000000 0.000000 0.500000 Hf 0.000000 0.000000 0.000000 Hf 0.168802 0.337603 0.750000 Pd 0.831198 0.168802 0.250000 Pd 0.337603 0.168802 0.250000 ...
0.096533
83.809469
84.61827
85.427071
178.514078
178.516568
178.519057
0.295334
[[ 4.18629190e-03 -1.30232839e-03 -1.02352873e-03 0.00000000e+00 0.00000000e+00 2.54010828e-06] [-1.30232839e-03 4.16910855e-03 -1.01485363e-03 0.00000000e+00 0.00000000e+00 -4.31970149e-06] [-1.02352873e-03 -1.01485363e-03 3.92782012e-03 0.00000000e+00 0.00000000e+00 2.85703268e-06] [ 0.00000000e+00...
[[ 3.03836090e+02 1.21847446e+02 1.10657419e+02 0.00000000e+00 0.00000000e+00 -5.09627850e-02] [ 1.21847446e+02 3.04822321e+02 1.10510209e+02 0.00000000e+00 0.00000000e+00 6.27528617e-02] [ 1.10657419e+02 1.10510209e+02 3.11982951e+02 0.00000000e+00 0.00000000e+00 -6.30751767e-02] [ 0.00000000e+00...
[[ 3.03836090e+02 1.21847446e+02 1.10657419e+02 0.00000000e+00 0.00000000e+00 -5.09627850e-02] [ 1.21847446e+02 3.04822321e+02 1.10510209e+02 0.00000000e+00 0.00000000e+00 6.27528617e-02] [ 1.10657419e+02 1.10510209e+02 3.11982951e+02 0.00000000e+00 0.00000000e+00 -6.30751767e-02] [ 0.00000000e+00...
mp-11454
Hf2Pd
6
139
117.384987
Full Formula (Hf4 Pd2) Reduced Formula: Hf2Pd abc : 3.289463 3.289463 10.848324 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 Hf 0.5 0.5 0.158251 1 Hf 0.5 0.5 0.841749 2 Hf 0 0 0.658251 3 Hf 0 0 0.341749 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by 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 Pd2 1.0 3.289463 0.000000 0.000000 0.000000 3.289463 0.000000 0.000000 0.000000 10.848324 Hf Pd 4 2 direct 0.500000 0.500000 0.158251 Hf 0.500000 0.500000 0.841749 Hf 0.000000 0.000000 0.658251 Hf 0.000000 0.000000 0.341749 Hf 0.000000 0.000000 0.000000 Pd 0.500000 0.500000 0.500000 Pd
0.995841
50.246916
55.156891
60.066866
135.536374
136.801694
138.067013
0.322289
[[ 0.00743968 0.00015082 -0.00581215 0. 0. 0. ] [ 0.00015082 0.00743967 -0.00581214 0. 0. 0. ] [-0.00581215 -0.00581214 0.01544568 0. 0. 0. ] [ 0. 0. 0. 0.0137196 0. 0. ] [ 0. 0. ...
[[224.0546998 86.85908326 116.99562359 0. 0. 0. ] [ 86.85908326 224.05494529 116.99556903 0. 0. 0. ] [116.99562359 116.99556903 152.79292344 0. 0. 0. ] [ 0. 0. 0. 72.88841038 0. 0. ] [ 0. 0. ...
[[224.0546998 86.85908326 116.99562359 0. 0. 0. ] [ 86.85908326 224.05494529 116.99556903 0. 0. 0. ] [116.99562359 116.99556903 152.79292344 0. 0. 0. ] [ 0. 0. 0. 72.88841038 0. 0. ] [ 0. 0. ...
mp-11455
HfPt
2
221
36.942609
Full Formula (Hf1 Pt1) Reduced Formula: HfPt abc : 3.330498 3.330498 3.330498 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Hf 0 0 0 1 Pt 0.5 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf1 Pt1 1.0 3.330498 0.000000 0.000000 0.000000 3.330498 0.000000 0.000000 0.000000 3.330498 Hf Pt 1 1 direct 0.000000 0.000000 0.000000 Hf 0.500000 0.500000 0.500000 Pt
1.298574
27.75845
31.363089
34.967728
184.791823
184.791823
184.791823
0.419683
[[ 0.01993498 -0.00906559 -0.00906557 0. 0. 0. ] [-0.00906559 0.01993518 -0.00906577 0. 0. 0. ] [-0.00906557 -0.00906577 0.01993518 0. 0. 0. ] [ 0. 0. 0. 0.02137413 0. 0. ] [ 0. 0. ...
[[207.77996374 173.29788737 173.29774472 0. 0. 0. ] [173.29788737 207.77971709 173.29797813 0. 0. 0. ] [173.29774472 173.29797813 207.77950536 0. 0. 0. ] [ 0. 0. 0. 46.78553767 0. 0. ] [ 0. 0. ...
[[207.77996374 173.29788737 173.29774472 0. 0. 0. ] [173.29788737 207.77971709 173.29797813 0. 0. 0. ] [173.29774472 173.29797813 207.77950536 0. 0. 0. ] [ 0. 0. 0. 46.78553767 0. 0. ] [ 0. 0. ...
mp-11456
HfPt3
16
194
262.939692
Full Formula (Hf4 Pt12) Reduced Formula: HfPt3 abc : 5.707433 5.707432 9.320602 angles: 90.000000 90.000000 120.000001 Sites (16) # SP a b c --- ---- -------- -------- ---- 0 Hf 0 0 0 1 Hf 0 0 0.5 2 Hf 0.333333 0.666667 0.25 3 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hf4 Pt12 1.0 5.707433 0.000000 0.000000 -2.853716 4.942781 0.000000 0.000000 0.000000 9.320602 Hf Pt 4 12 direct 0.000000 0.000000 0.000000 Hf 0.000000 0.000000 0.500000 Hf 0.333333 0.666667 0.250000 Hf 0.666667 0.333333 0.750000 Hf 0.500000 0.000000 0.000000 Pt 0.500000 0.500000 0.500000 Pt 0.000000 0.500000 0.500000 ...
0.078649
104.990447
105.815961
106.641475
232.920321
232.92283
232.925338
0.302726
[[ 3.35360740e-03 -1.07214260e-03 -8.53218632e-04 0.00000000e+00 0.00000000e+00 -1.73171083e-06] [-1.07214260e-03 3.34620019e-03 -8.54792773e-04 0.00000000e+00 0.00000000e+00 -1.64714258e-06] [-8.53218632e-04 -8.54792773e-04 3.15381410e-03 0.00000000e+00 0.00000000e+00 -1.18926120e-06] [ 0.00000000e+00...
[[3.87999364e+02 1.62373704e+02 1.48976538e+02 0.00000000e+00 0.00000000e+00 1.25322195e-01] [1.62373704e+02 3.89028335e+02 1.49368039e+02 0.00000000e+00 0.00000000e+00 1.23423012e-01] [1.48976538e+02 1.49368039e+02 3.97863783e+02 0.00000000e+00 0.00000000e+00 1.09681307e-01] [0.00000000e+00 0.00000000e+00 0.0...
[[3.87999364e+02 1.62373704e+02 1.48976538e+02 0.00000000e+00 0.00000000e+00 1.25322195e-01] [1.62373704e+02 3.89028335e+02 1.49368039e+02 0.00000000e+00 0.00000000e+00 1.23423012e-01] [1.48976538e+02 1.49368039e+02 3.97863783e+02 0.00000000e+00 0.00000000e+00 1.09681307e-01] [0.00000000e+00 0.00000000e+00 0.0...
mp-11460
HfTc
2
221
34.859055
Full Formula (Hf1 Tc1) Reduced Formula: HfTc abc : 3.266670 3.266670 3.266670 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Hf 0 0 0 1 Tc 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...
Hf1 Tc1 1.0 3.266670 0.000000 0.000000 0.000000 3.266670 0.000000 0.000000 0.000000 3.266670 Hf Tc 1 1 direct 0.000000 0.000000 0.000000 Hf 0.500000 0.500000 0.500000 Tc
0.332669
73.373599
75.814507
78.255416
191.9431
191.9431
191.9431
0.325485
[[ 0.00380119 -0.00103228 -0.00103228 0. 0. 0. ] [-0.00103228 0.00380119 -0.00103228 0. 0. 0. ] [-0.00103228 -0.00103228 0.00380119 0. 0. 0. ] [ 0. 0. 0. 0.01627018 0. 0. ] [ 0. 0. ...
[[329.87049852 122.97951501 122.97967175 0. 0. 0. ] [122.97951501 329.86995863 122.97956138 0. 0. 0. ] [122.97967175 122.97956138 329.86995046 0. 0. 0. ] [ 0. 0. 0. 61.46213675 0. 0. ] [ 0. 0. ...
[[329.87049852 122.97951501 122.97967175 0. 0. 0. ] [122.97951501 329.86995863 122.97956138 0. 0. 0. ] [122.97967175 122.97956138 329.86995046 0. 0. 0. ] [ 0. 0. 0. 61.46213675 0. 0. ] [ 0. 0. ...
mp-11464
MgHg2
6
139
137.868608
Full Formula (Mg2 Hg4) Reduced Formula: MgHg2 abc : 3.931623 3.931623 8.919111 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 Mg 0 0 0 1 Mg 0.5 0.5 0.5 2 Hg 0.5 0.5 0.166716 3 Hg 0.5 0.5 0.833284 4 Hg 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mg2 Hg4 1.0 3.931623 0.000000 0.000000 0.000000 3.931623 0.000000 0.000000 0.000000 8.919111 Mg Hg 2 4 direct 0.000000 0.000000 0.000000 Mg 0.500000 0.500000 0.500000 Mg 0.500000 0.500000 0.166716 Hg 0.500000 0.500000 0.833284 Hg 0.000000 0.000000 0.666716 Hg 0.000000 0.000000 0.333284 Hg
1.344317
10.956729
12.371156
13.785582
39.571253
40.627734
41.684214
0.361779
[[ 0.04309061 -0.0285764 -0.00409291 0. 0. 0. ] [-0.0285764 0.04309272 -0.00409364 0. 0. 0. ] [-0.00409291 -0.00409364 0.01261345 0. 0. 0. ] [ 0. 0. 0. 0.07915478 0. 0. ] [ 0. 0. ...
[[49.14110331 35.18692781 27.36544666 0. 0. 0. ] [35.18692781 49.13918392 27.36563208 0. 0. 0. ] [27.36544666 27.36563208 97.04162733 0. 0. 0. ] [ 0. 0. 0. 12.63347518 0. 0. ] [ 0. 0. ...
[[49.14110331 35.18692781 27.36544666 0. 0. 0. ] [35.18692781 49.13918392 27.36563208 0. 0. 0. ] [27.36544666 27.36563208 97.04162733 0. 0. 0. ] [ 0. 0. 0. 12.63347518 0. 0. ] [ 0. 0. ...
mp-11465
Mg5Hg3
16
193
357.460985
Full Formula (Mg10 Hg6) Reduced Formula: Mg5Hg3 abc : 8.311869 8.311868 5.974488 angles: 90.000000 90.000000 119.999999 Sites (16) # SP a b c --- ---- -------- -------- ---- 0 Mg 0.748377 0 0.75 1 Mg 0.748377 0.748377 0.25 2 Mg 0 0.251623 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...
Mg10 Hg6 1.0 8.311869 0.000000 0.000000 -4.155934 7.198289 0.000000 0.000000 0.000000 5.974488 Mg Hg 10 6 direct 0.748377 0.000000 0.750000 Mg 0.748377 0.748377 0.250000 Mg 0.000000 0.251623 0.250000 Mg 0.000000 0.748377 0.750000 Mg 0.251623 0.251623 0.750000 Mg 0.251623 0.000000 0.250000 Mg 0.333333 0.666667 0.000000 ...
0.172822
21.530215
21.858285
22.186355
42.5609
42.995993
43.431085
0.282643
[[ 0.01582858 -0.00623621 -0.00295122 0. 0. 0. ] [-0.00623621 0.0158187 -0.0029253 0. 0. 0. ] [-0.00295122 -0.0029253 0.01607393 0. 0. 0. ] [ 0. 0. 0. 0.05452501 0. 0. ] [ 0. 0. ...
[[81.39674639 36.06655074 21.50844443 0. 0. 0. ] [36.06655074 81.3988883 21.43574892 0. 0. 0. ] [21.50844443 21.43574892 70.06264423 0. 0. 0. ] [ 0. 0. 0. 18.34020734 0. 0. ] [ 0. 0. ...
[[81.39674639 36.06655074 21.50844443 0. 0. 0. ] [36.06655074 81.3988883 21.43574892 0. 0. 0. ] [21.50844443 21.43574892 70.06264423 0. 0. 0. ] [ 0. 0. 0. 18.34020734 0. 0. ] [ 0. 0. ...
mp-11470
Hg2Pt
3
123
70.118101
Full Formula (Hg2 Pt1) Reduced Formula: Hg2Pt abc : 4.848665 4.848665 2.982537 angles: 90.000000 90.000000 90.000000 Sites (3) # SP a b c --- ---- --- --- --- 0 Hg 0.5 0 0.5 1 Hg 0 0.5 0.5 2 Pt 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Hg2 Pt1 1.0 4.848665 0.000000 0.000000 0.000000 4.848665 0.000000 0.000000 0.000000 2.982537 Hg Pt 2 1 direct 0.500000 0.000000 0.500000 Hg 0.000000 0.500000 0.500000 Hg 0.000000 0.000000 0.000000 Pt
1.794326
22.64111
26.542484
30.443858
80.607513
83.476676
86.34584
0.356254
[[ 0.00936683 -0.00089486 -0.00305221 0. 0. 0. ] [-0.00089486 0.00936685 -0.00305222 0. 0. 0. ] [-0.00305221 -0.00305222 0.0076707 0. 0. 0. ] [ 0. 0. 0. 0.04152346 0. 0. ] [ 0. 0. ...
[[131.46553407 34.01563765 65.84587228 0. 0. 0. ] [ 34.01563765 131.46523712 65.84586114 0. 0. 0. ] [ 65.84587228 65.84586114 182.76704787 0. 0. 0. ] [ 0. 0. 0. 24.08276993 0. 0. ] [ 0. 0. ...
[[131.46553407 34.01563765 65.84587228 0. 0. 0. ] [ 34.01563765 131.46523712 65.84586114 0. 0. 0. ] [ 65.84587228 65.84586114 182.76704787 0. 0. 0. ] [ 0. 0. 0. 24.08276993 0. 0. ] [ 0. 0. ...
mp-11471
ScHg
2
221
44.040655
Full Formula (Sc1 Hg1) Reduced Formula: ScHg abc : 3.531435 3.531435 3.531435 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Sc 0.5 0.5 0.5 1 Hg 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 Hg1 1.0 3.531435 0.000000 0.000000 0.000000 3.531435 0.000000 0.000000 0.000000 3.531435 Sc Hg 1 1 direct 0.500000 0.500000 0.500000 Sc 0.000000 0.000000 0.000000 Hg
2.219426
23.731559
28.998602
34.265645
75.833381
75.833381
75.833381
0.330417
[[ 0.02618979 -0.01089713 -0.01089719 0. 0. 0. ] [-0.01089713 0.02618978 -0.01089701 0. 0. 0. ] [-0.01089719 -0.01089701 0.0261899 0. 0. 0. ] [ 0. 0. 0. 0.02078073 0. 0. ] [ 0. 0. ...
[[93.80966871 66.84567288 66.84561793 0. 0. 0. ] [66.84567288 93.80906117 66.84517864 0. 0. 0. ] [66.84561793 66.84517864 93.80876419 0. 0. 0. ] [ 0. 0. 0. 48.12149818 0. 0. ] [ 0. 0. ...
[[93.80966871 66.84567288 66.84561793 0. 0. 0. ] [66.84567288 93.80906117 66.84517864 0. 0. 0. ] [66.84561793 66.84517864 93.80876419 0. 0. 0. ] [ 0. 0. 0. 48.12149818 0. 0. ] [ 0. 0. ...
mp-11482
MoIr3
8
194
117.85408
Full Formula (Mo2 Ir6) Reduced Formula: MoIr3 abc : 5.548129 5.548129 4.421004 angles: 90.000000 90.000000 119.999994 Sites (8) # SP a b c --- ---- -------- -------- ---- 0 Mo 0.333333 0.666667 0.25 1 Mo 0.666667 0.333333 0.75 2 Ir 0.833632 0.667266 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...
Mo2 Ir6 1.0 5.548129 0.000000 0.000000 -2.774064 4.804821 0.000000 0.000000 0.000000 4.421004 Mo Ir 2 6 direct 0.333333 0.666667 0.250000 Mo 0.666667 0.333333 0.750000 Mo 0.833632 0.667266 0.250000 Ir 0.166368 0.833632 0.750000 Ir 0.667266 0.833632 0.750000 Ir 0.332734 0.166368 0.250000 Ir 0.833632 0.166368 0.250000 Ir...
0.090942
186.041041
187.708715
189.376389
336.73924
336.958408
337.177577
0.265087
[[ 1.97172893e-03 -5.10322520e-04 -4.32539106e-04 0.00000000e+00 0.00000000e+00 -6.59178258e-07] [-5.10322520e-04 1.96749744e-03 -4.30246137e-04 0.00000000e+00 0.00000000e+00 4.75649790e-07] [-4.32539106e-04 -4.30246137e-04 1.77664604e-03 0.00000000e+00 0.00000000e+00 5.44926932e-08] [ 0.00000000e+00...
[[ 6.01181274e+02 1.98447424e+02 1.94420069e+02 0.00000000e+00 0.00000000e+00 5.85842450e-02] [ 1.98447424e+02 6.02187252e+02 1.94143912e+02 0.00000000e+00 0.00000000e+00 -3.34245183e-02] [ 1.94420069e+02 1.94143912e+02 6.57206853e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 6.01181274e+02 1.98447424e+02 1.94420069e+02 0.00000000e+00 0.00000000e+00 5.85842450e-02] [ 1.98447424e+02 6.02187252e+02 1.94143912e+02 0.00000000e+00 0.00000000e+00 -3.34245183e-02] [ 1.94420069e+02 1.94143912e+02 6.57206853e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
mp-11489
Li3Pd
16
225
236.973584
Full Formula (Li12 Pd4) Reduced Formula: Li3Pd abc : 6.188233 6.188233 6.188233 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Li 0 0.5 0 1 Li 0.75 0.25 0.25 2 Li 0.25 0.75 0.75 3 Li 0 0 0.5 4 Li 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...
Li12 Pd4 1.0 6.188233 0.000000 0.000000 0.000000 6.188233 0.000000 0.000000 0.000000 6.188233 Li Pd 12 4 direct 0.000000 0.500000 0.000000 Li 0.750000 0.250000 0.250000 Li 0.250000 0.750000 0.750000 Li 0.000000 0.000000 0.500000 Li 0.750000 0.750000 0.750000 Li 0.250000 0.250000 0.250000 Li 0.500000 0.500000 0.500000 L...
14.659718
4.792884
11.819117
18.84535
36.957368
36.957368
36.957368
0.355502
[[ 0.1601952 -0.07560145 -0.07557959 0. 0. 0. ] [-0.07560145 0.16022314 -0.07559893 0. 0. 0. ] [-0.07557959 -0.07559893 0.16019982 0. 0. 0. ] [ 0. 0. 0. 0.03333836 0. 0. ] [ 0. 0. ...
[[39.78640586 35.54416814 35.54399558 0. 0. 0. ] [35.54416814 39.78331269 35.54304807 0. 0. 0. ] [35.54399558 35.54304807 39.78417316 0. 0. 0. ] [ 0. 0. 0. 29.99547857 0. 0. ] [ 0. 0. ...
[[39.78640586 35.54416814 35.54399558 0. 0. 0. ] [35.54416814 39.78331269 35.54304807 0. 0. 0. ] [35.54399558 35.54304807 39.78417316 0. 0. 0. ] [ 0. 0. 0. 29.99547857 0. 0. ] [ 0. 0. ...
mp-11490
Li2ZnSn
16
225
275.699305
Full Formula (Li8 Zn4 Sn4) Reduced Formula: Li2ZnSn abc : 6.508465 6.508465 6.508465 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Li 0.25 0.75 0.75 1 Li 0.75 0.25 0.25 2 Li 0.25 0.25 0.25 3 Li 0.75 0.75 0.75 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 Zn4 Sn4 1.0 6.508465 0.000000 0.000000 0.000000 6.508465 0.000000 0.000000 0.000000 6.508465 Li Zn Sn 8 4 4 direct 0.250000 0.750000 0.750000 Li 0.750000 0.250000 0.250000 Li 0.250000 0.250000 0.250000 Li 0.750000 0.750000 0.750000 Li 0.750000 0.750000 0.250000 Li 0.250000 0.250000 0.750000 Li 0.750000 0.250000 0.7...
9.530571
10.176842
19.875955
29.575067
37.578494
37.578495
37.578495
0.275178
[[ 0.07401366 -0.0325683 -0.03257019 0. 0. 0. ] [-0.0325683 0.07400832 -0.03257274 0. 0. 0. ] [-0.03257019 -0.03257274 0.07401146 0. 0. 0. ] [ 0. 0. 0. 0.02166173 0. 0. ] [ 0. 0. ...
[[43.83013361 34.4502324 34.44999561 0. 0. 0. ] [34.4502324 43.8357042 34.45277028 0. 0. 0. ] [34.44999561 34.45277028 43.83462 0. 0. 0. ] [ 0. 0. 0. 46.16437306 0. 0. ] [ 0. 0. ...
[[43.83013361 34.4502324 34.44999561 0. 0. 0. ] [34.4502324 43.8357042 34.45277028 0. 0. 0. ] [34.44999561 34.45277028 43.83462 0. 0. 0. ] [ 0. 0. 0. 46.16437306 0. 0. ] [ 0. 0. ...
mp-11499
YMg2
12
194
312.873088
Full Formula (Y4 Mg8) Reduced Formula: YMg2 abc : 6.056922 6.056922 9.847674 angles: 90.000000 90.000000 120.000002 Sites (12) # SP a b c --- ---- -------- -------- ------- 0 Y 0.333333 0.666667 0.06477 1 Y 0.666667 0.333333 0.56477 2 Y 0.666667 0.3333...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Y4 Mg8 1.0 6.056922 0.000000 0.000000 -3.028461 5.245448 0.000000 0.000000 0.000000 9.847674 Y Mg 4 8 direct 0.333333 0.666667 0.064770 Y 0.666667 0.333333 0.564770 Y 0.666667 0.333333 0.935230 Y 0.333333 0.666667 0.435230 Y 0.000000 0.000000 0.000000 Mg 0.000000 0.000000 0.500000 Mg 0.828994 0.657988 0.250000 Mg 0.171...
0.137157
22.465019
22.773127
23.081234
42.844234
42.844384
42.844534
0.274235
[[ 0.01580591 -0.00507849 -0.00297999 0. 0. 0. ] [-0.00507849 0.01587283 -0.00302235 0. 0. 0. ] [-0.00297999 -0.00302235 0.01382329 0. 0. 0. ] [ 0. 0. 0. 0.05210932 0. 0. ] [ 0. 0. ...
[[76.89286541 28.96389802 22.90911339 0. 0. 0. ] [28.96389802 76.64758004 23.00233501 0. 0. 0. ] [22.90911339 23.00233501 82.30966587 0. 0. 0. ] [ 0. 0. 0. 19.19042349 0. 0. ] [ 0. 0. ...
[[76.89286541 28.96389802 22.90911339 0. 0. 0. ] [28.96389802 76.64758004 23.00233501 0. 0. 0. ] [22.90911339 23.00233501 82.30966587 0. 0. 0. ] [ 0. 0. 0. 19.19042349 0. 0. ] [ 0. 0. ...
mp-11504
MnZn3
4
221
55.813099
Full Formula (Mn1 Zn3) Reduced Formula: MnZn3 abc : 3.821601 3.821601 3.821601 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Mn 0 0 0 1 Zn 0 0.5 0.5 2 Zn 0.5 0.5 0 3 Zn 0.5 0 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mn1 Zn3 1.0 3.821601 0.000000 0.000000 0.000000 3.821601 0.000000 0.000000 0.000000 3.821601 Mn Zn 1 3 direct 0.000000 0.000000 0.000000 Mn 0.000000 0.500000 0.500000 Zn 0.500000 0.500000 0.000000 Zn 0.500000 0.000000 0.500000 Zn
6.88026
18.207663
30.735008
43.262353
87.471182
87.471186
87.471189
0.342733
[[ 3.94969205e-02 -1.78429244e-02 -1.78394445e-02 2.18512802e-18 -4.83697773e-18 -1.26143096e-18] [-1.78429244e-02 3.94935075e-02 -1.78454273e-02 -4.83655976e-18 2.18512802e-18 4.83655976e-18] [-1.78394445e-02 -1.78454273e-02 3.94975009e-02 1.26172634e-18 1.26101595e-18 -2.18543454e-18] [ 2.18512802e-18...
[[ 9.90870000e+01 8.16605000e+01 8.16488000e+01 4.99954708e-15 1.31178899e-14 -6.06732887e-15] [ 8.16605000e+01 9.91148000e+01 8.16640000e+01 1.31186247e-14 5.00047781e-15 -1.31185084e-14] [ 8.16488000e+01 8.16640000e+01 9.90923000e+01 6.06765340e-15 6.06765340e-15 -4.99954708e-15] [ 4.99954708e-15...
[[99.087 81.6605 81.6488 0. 0. 0. ] [81.6605 99.1148 81.664 0. 0. 0. ] [81.6488 81.664 99.0923 0. 0. 0. ] [ 0. 0. 0. 66.2897 0. 0. ] [ 0. 0. 0. 0. 66.2913 0. ] [ 0. 0. 0. 0. 0. 66.2905]]
mp-11512
LiAl2Ir
16
225
220.943342
Full Formula (Li4 Al8 Ir4) Reduced Formula: LiAl2Ir abc : 6.045427 6.045427 6.045427 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Li 0 0 0.5 1 Li 0 0.5 0 2 Li 0.5 0 0 3 Li 0.5 0.5 0.5 4 Al 0.25...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Li4 Al8 Ir4 1.0 6.045427 0.000000 0.000000 0.000000 6.045427 0.000000 0.000000 0.000000 6.045427 Li Al Ir 4 8 4 direct 0.000000 0.000000 0.500000 Li 0.000000 0.500000 0.000000 Li 0.500000 0.000000 0.000000 Li 0.500000 0.500000 0.500000 Li 0.250000 0.750000 0.750000 Al 0.750000 0.250000 0.250000 Al 0.250000 0.250000 0.2...
3.864538
39.909794
55.333083
70.756372
134.959968
134.960008
134.960048
0.31965
[[ 0.01716356 -0.00694776 -0.00775015 0. 0. 0. ] [-0.00694776 0.01637338 -0.00694753 0. 0. 0. ] [-0.00775015 -0.00694753 0.01716354 0. 0. 0. ] [ 0. 0. 0. 0.00960715 0. 0. ] [ 0. 0. ...
[[162.22577368 120.64117654 122.08622971 0. 0. 0. ] [120.64117654 163.45647262 120.63977815 0. 0. 0. ] [122.08622971 120.63977815 162.22381196 0. 0. 0. ] [ 0. 0. 0. 104.08918955 0. 0. ] [ 0. 0. ...
[[162.22577368 120.64117654 122.08622971 0. 0. 0. ] [120.64117654 163.45647262 120.63977815 0. 0. 0. ] [122.08622971 120.63977815 162.22381196 0. 0. 0. ] [ 0. 0. 0. 104.08918955 0. 0. ] [ 0. 0. ...
mp-11514
NbPt2
6
71
97.373437
Full Formula (Nb2 Pt4) Reduced Formula: NbPt2 abc : 2.838677 3.995557 8.585136 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 Nb 0 0 0 1 Nb 0.5 0.5 0.5 2 Pt 0.5 0.5 0.835619 3 Pt 0.5 0.5 0.164381 4 Pt 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Nb2 Pt4 1.0 2.838677 0.000000 0.000000 0.000000 3.995557 0.000000 0.000000 0.000000 8.585136 Nb Pt 2 4 direct 0.000000 0.000000 0.000000 Nb 0.500000 0.500000 0.500000 Nb 0.500000 0.500000 0.835619 Pt 0.500000 0.500000 0.164381 Pt 0.000000 0.000000 0.335619 Pt 0.000000 0.000000 0.664381 Pt
0.693425
101.15651
108.107796
115.059082
243.600068
244.360582
245.121097
0.307223
[[ 5.22260137e-03 -1.98630061e-03 -2.21607890e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.98630061e-03 3.41611639e-03 5.68595888e-05 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.21607890e-03 5.68595888e-05 3.75741125e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[357.26583335 204.27645606 207.62012646 0. 0. 0. ] [204.27645606 409.60444222 114.28155581 0. 0. 0. ] [207.62012646 114.28155581 386.86331667 0. 0. 0. ] [ 0. 0. 0. 72.90335989 0. 0. ] [ 0. 0. ...
[[386.86331667 207.62012646 114.28155581 0. 0. 0. ] [207.62012646 357.26583335 204.27645606 0. 0. 0. ] [114.28155581 204.27645606 409.60444222 0. 0. 0. ] [ 0. 0. 0. 151.26243437 0. 0. ] [ 0. 0. ...
mp-11517
NbRu3
4
221
59.846223
Full Formula (Nb1 Ru3) Reduced Formula: NbRu3 abc : 3.911520 3.911520 3.911520 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Nb 0 0 0 1 Ru 0 0.5 0.5 2 Ru 0.5 0.5 0 3 Ru 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...
Nb1 Ru3 1.0 3.911520 0.000000 0.000000 0.000000 3.911520 0.000000 0.000000 0.000000 3.911520 Nb Ru 1 3 direct 0.000000 0.000000 0.000000 Nb 0.000000 0.500000 0.500000 Ru 0.500000 0.500000 0.000000 Ru 0.500000 0.000000 0.500000 Ru
0.555683
121.714781
128.478267
135.241752
270.55596
270.555961
270.555961
0.295013
[[ 0.00428083 -0.0015244 -0.00152433 0. 0. 0. ] [-0.0015244 0.00428071 -0.00152441 0. 0. 0. ] [-0.00152433 -0.00152441 0.00428083 0. 0. 0. ] [ 0. 0. 0. 0.00595299 0. 0. ] [ 0. 0. ...
[[385.38979584 213.13848791 213.12986244 0. 0. 0. ] [213.13848791 385.4076965 213.13926576 0. 0. 0. ] [213.12986244 213.13926576 385.39092183 0. 0. 0. ] [ 0. 0. 0. 167.98287811 0. 0. ] [ 0. 0. ...
[[385.38979584 213.13848791 213.12986244 0. 0. 0. ] [213.13848791 385.4076965 213.13926576 0. 0. 0. ] [213.12986244 213.13926576 385.39092183 0. 0. 0. ] [ 0. 0. 0. 167.98287811 0. 0. ] [ 0. 0. ...
mp-1152
TiRh3
4
221
57.586688
Full Formula (Ti1 Rh3) Reduced Formula: TiRh3 abc : 3.861660 3.861660 3.861660 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Ti 0 0 0 1 Rh 0.5 0.5 0 2 Rh 0.5 0 0.5 3 Rh 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 Rh3 1.0 3.861660 0.000000 0.000000 0.000000 3.861660 0.000000 0.000000 0.000000 3.861660 Ti Rh 1 3 direct 0.000000 0.000000 0.000000 Ti 0.500000 0.500000 0.000000 Rh 0.500000 0.000000 0.500000 Rh 0.000000 0.500000 0.500000 Rh
0.480348
123.200648
129.118565
135.036482
230.485032
230.485032
230.485032
0.263973
[[ 0.00422979 -0.0013918 -0.00139179 0. 0. 0. ] [-0.0013918 0.00422981 -0.00139178 0. 0. 0. ] [-0.00139179 -0.00139178 0.0042298 0. 0. 0. ] [ 0. 0. 0. 0.00603261 0. 0. ] [ 0. 0. ...
[[349.07665578 171.19035157 171.19009097 0. 0. 0. ] [171.19035157 349.07477319 171.18901187 0. 0. 0. ] [171.19009097 171.18901187 349.07494604 0. 0. 0. ] [ 0. 0. 0. 165.76570599 0. 0. ] [ 0. 0. ...
[[349.07665578 171.19035157 171.19009097 0. 0. 0. ] [171.19035157 349.07477319 171.18901187 0. 0. 0. ] [171.19009097 171.18901187 349.07494604 0. 0. 0. ] [ 0. 0. 0. 165.76570599 0. 0. ] [ 0. 0. ...
mp-11537
NbAlRu2
16
225
238.959839
Full Formula (Nb4 Al4 Ru8) Reduced Formula: NbAlRu2 abc : 6.205474 6.205474 6.205474 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- ---- ---- ---- 0 Nb 0.5 0.5 0.5 1 Nb 0.5 0 0 2 Nb 0 0.5 0 3 Nb 0 0 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...
Nb4 Al4 Ru8 1.0 6.205474 0.000000 0.000000 0.000000 6.205474 0.000000 0.000000 0.000000 6.205474 Nb Al Ru 4 4 8 direct 0.500000 0.500000 0.500000 Nb 0.500000 0.000000 0.000000 Nb 0.000000 0.500000 0.000000 Nb 0.000000 0.000000 0.500000 Nb 0.000000 0.000000 0.000000 Al 0.000000 0.500000 0.500000 Al 0.500000 0.000000 0.5...
0.01006
116.676546
116.793919
116.911293
230.519134
230.519134
230.519134
0.283274
[[ 0.00318356 -0.00086878 -0.00086876 0. 0. 0. ] [-0.00086878 0.00318352 -0.00086876 0. 0. 0. ] [-0.00086876 -0.00086876 0.00318355 0. 0. 0. ] [ 0. 0. 0. 0.00888144 0. 0. ] [ 0. 0. ...
[[395.03290517 148.26349096 148.25970909 0. 0. 0. ] [148.26349096 395.03780921 148.26142807 0. 0. 0. ] [148.25970909 148.26142807 395.03223538 0. 0. 0. ] [ 0. 0. 0. 112.59430012 0. 0. ] [ 0. 0. ...
[[395.03290517 148.26349096 148.25970909 0. 0. 0. ] [148.26349096 395.03780921 148.26142807 0. 0. 0. ] [148.25970909 148.26142807 395.03223538 0. 0. 0. ] [ 0. 0. 0. 112.59430012 0. 0. ] [ 0. 0. ...
mp-11549
VPd2
6
71
87.323178
Full Formula (V2 Pd4) Reduced Formula: VPd2 abc : 2.756515 3.797374 8.342299 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- ------- 0 V 0 0 0 1 V 0.5 0.5 0.5 2 Pd 0.5 0.5 0.16192 3 Pd 0.5 0.5 0.83808 4 Pd 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...
V2 Pd4 1.0 2.756515 0.000000 0.000000 0.000000 3.797374 0.000000 0.000000 0.000000 8.342299 V Pd 2 4 direct 0.000000 0.000000 0.000000 V 0.500000 0.500000 0.500000 V 0.500000 0.500000 0.161920 Pd 0.500000 0.500000 0.838080 Pd 0.000000 0.000000 0.661920 Pd 0.000000 0.000000 0.338080 Pd
1.229218
67.338496
75.574268
83.81004
189.550514
190.135946
190.721377
0.324513
[[ 9.51578046e-03 -4.32714850e-03 -3.96813612e-03 -2.07454084e-06 0.00000000e+00 0.00000000e+00] [-4.32714850e-03 5.66248960e-03 6.47234196e-04 2.71473602e-06 0.00000000e+00 0.00000000e+00] [-3.96813612e-03 6.47234196e-04 5.39346934e-03 3.10299906e-07 0.00000000e+00 0.00000000e+00] [-2.07454084e-06...
[[ 2.53748349e+02 1.74969759e+02 1.65693271e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.74969759e+02 2.99705565e+02 9.27648059e+01 -2.51562650e-02 0.00000000e+00 0.00000000e+00] [ 1.65693271e+02 9.27648059e+01 2.96182809e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[ 2.96182809e+02 1.65693271e+02 9.27648059e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.65693271e+02 2.53748349e+02 1.74969759e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.27648059e+01 1.74969759e+02 2.99705565e+02 0.00000000e+00 -2.51562650e-02 0.00000000e+00] [ 0.00000000e+00...
mp-11550
Sc2Pt
12
62
247.343275
Full Formula (Sc8 Pt4) Reduced Formula: Sc2Pt abc : 4.513700 6.633690 8.260613 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- -------- -------- 0 Sc 0.25 0.486796 0.826176 1 Sc 0.75 0.513204 0.173824 2 Sc 0.25 0.986796 0.673824 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc8 Pt4 1.0 4.513700 0.000000 0.000000 0.000000 6.633690 0.000000 0.000000 0.000000 8.260613 Sc Pt 8 4 direct 0.250000 0.486796 0.826176 Sc 0.750000 0.513204 0.173824 Sc 0.250000 0.986796 0.673824 Sc 0.750000 0.013204 0.326176 Sc 0.750000 0.148256 0.923492 Sc 0.250000 0.851744 0.076508 Sc 0.750000 0.648256 0.576508 Sc ...
0.393128
26.736212
27.679861
28.62351
88.950998
90.738
92.525002
0.361552
[[ 0.01552548 -0.00512709 -0.00430771 0. 0. 0. ] [-0.00512709 0.01166064 -0.00415701 0. 0. 0. ] [-0.00430771 -0.00415701 0.01123964 0. 0. 0. ] [ 0. 0. 0. 0.03667812 0. 0. ] [ 0. 0. ...
[[106.2338183 70.52382497 66.79859945 0. 0. 0. ] [ 70.52382497 145.60099427 80.87985557 0. 0. 0. ] [ 66.79859945 80.87985557 144.48564376 0. 0. 0. ] [ 0. 0. 0. 27.26420778 0. 0. ] [ 0. 0. ...
[[144.48564376 66.79859945 80.87985557 0. 0. 0. ] [ 66.79859945 106.2338183 70.52382497 0. 0. 0. ] [ 80.87985557 70.52382497 145.60099427 0. 0. 0. ] [ 0. 0. 0. 18.23886265 0. 0. ] [ 0. 0. ...
mp-11557
ScRe2
12
194
209.674964
Full Formula (Sc4 Re8) Reduced Formula: ScRe2 abc : 5.304444 5.304444 8.604710 angles: 90.000000 90.000000 120.000001 Sites (12) # SP a b c --- ---- -------- -------- -------- 0 Sc 0.333333 0.666667 0.437487 1 Sc 0.666667 0.333333 0.937487 2 Sc 0.666667 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc4 Re8 1.0 5.304444 0.000000 0.000000 -2.652222 4.593783 0.000000 0.000000 0.000000 8.604710 Sc Re 4 8 direct 0.333333 0.666667 0.437487 Sc 0.666667 0.333333 0.937487 Sc 0.666667 0.333333 0.562513 Sc 0.333333 0.666667 0.062513 Sc 0.656335 0.828167 0.750000 Re 0.343665 0.171833 0.250000 Re 0.828167 0.171833 0.250000 Re...
0.183911
73.176449
74.521668
75.866886
225.982716
225.991664
226.000611
0.351451
[[ 0.00446279 -0.00186407 -0.00113762 0. 0. 0. ] [-0.00186407 0.00445431 -0.00113496 0. 0. 0. ] [-0.00113762 -0.00113496 0.00378132 0. 0. 0. ] [ 0. 0. 0. 0.01636338 0. 0. ] [ 0. 0. ...
[[340.36234704 182.48467999 157.17140693 0. 0. 0. ] [182.48467999 340.93208333 157.23145024 0. 0. 0. ] [157.17140693 157.23145024 358.93599797 0. 0. 0. ] [ 0. 0. 0. 61.11206761 0. 0. ] [ 0. 0. ...
[[340.36234704 182.48467999 157.17140693 0. 0. 0. ] [182.48467999 340.93208333 157.23145024 0. 0. 0. ] [157.17140693 157.23145024 358.93599797 0. 0. 0. ] [ 0. 0. 0. 61.11206761 0. 0. ] [ 0. 0. ...
mp-1156
GaSb
8
216
240.093773
Full Formula (Ga4 Sb4) Reduced Formula: GaSb abc : 6.215274 6.215274 6.215274 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- ---- ---- 0 Ga 0 0 0 1 Ga 0 0.5 0.5 2 Ga 0.5 0 0.5 3 Ga 0.5 0.5 0 4 Sb 0.75 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 Sb4 1.0 6.215274 0.000000 0.000000 0.000000 6.215274 0.000000 0.000000 0.000000 6.215274 Ga Sb 4 4 direct 0.000000 0.000000 0.000000 Ga 0.000000 0.500000 0.500000 Ga 0.500000 0.000000 0.500000 Ga 0.500000 0.500000 0.000000 Ga 0.750000 0.750000 0.250000 Sb 0.750000 0.250000 0.750000 Sb 0.250000 0.750000 0.750000 Sb ...
0.344296
28.949543
29.946263
30.942982
44.653794
44.653794
44.653794
0.225947
[[ 0.01777173 -0.00515364 -0.00515381 0. 0. 0. ] [-0.00515364 0.01777258 -0.00515353 0. 0. 0. ] [-0.00515381 -0.00515353 0.01777216 0. 0. 0. ] [ 0. 0. 0. 0.02700366 0. 0. ] [ 0. 0. ...
[[73.73538555 30.11408361 30.11518656 0. 0. 0. ] [30.11408361 73.73076526 30.11315567 0. 0. 0. ] [30.11518656 30.11315567 73.73314225 0. 0. 0. ] [ 0. 0. 0. 37.03202172 0. 0. ] [ 0. 0. ...
[[73.73538555 30.11408361 30.11518656 0. 0. 0. ] [30.11408361 73.73076526 30.11315567 0. 0. 0. ] [30.11518656 30.11315567 73.73314225 0. 0. 0. ] [ 0. 0. 0. 37.03202172 0. 0. ] [ 0. 0. ...
mp-11560
TiSiRu
36
46
516.882549
Full Formula (Ti12 Si12 Ru12) Reduced Formula: TiSiRu abc : 6.503302 7.083490 11.220461 angles: 90.000000 90.000000 90.000000 Sites (36) # SP a b c --- ---- -------- -------- -------- 0 Ti 0.91619 0.25 0.996017 1 Ti 0.270459 0.75 0.222839 2 Ti 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...
Ti12 Si12 Ru12 1.0 6.503302 0.000000 0.000000 0.000000 7.083490 0.000000 0.000000 0.000000 11.220461 Ti Si Ru 12 12 12 direct 0.916190 0.250000 0.996017 Ti 0.270459 0.750000 0.222839 Ti 0.270459 0.250000 0.777161 Ti 0.295671 0.250000 0.195556 Ti 0.916190 0.750000 0.003983 Ti 0.295671 0.750000 0.804444 Ti 0.416190 0.750...
0.153616
101.702029
103.188418
104.674806
201.496743
202.248802
203.00086
0.281976
[[ 0.00526416 -0.00153594 -0.00167678 0. 0. 0. ] [-0.00153594 0.00382075 -0.00076965 0. 0. 0. ] [-0.00167678 -0.00076965 0.00384269 0. 0. 0. ] [ 0. 0. 0. 0.00956841 0. 0. ] [ 0. 0. ...
[[279.56807782 142.71804311 150.57613256 0. 0. 0. ] [142.71804311 345.5887986 131.49343097 0. 0. 0. ] [150.57613256 131.49343097 352.27564854 0. 0. 0. ] [ 0. 0. 0. 104.5106067 0. 0. ] [ 0. 0. ...
[[352.27564854 150.57613256 131.49343097 0. 0. 0. ] [150.57613256 279.56807782 142.71804311 0. 0. 0. ] [131.49343097 142.71804311 345.5887986 0. 0. 0. ] [ 0. 0. 0. 118.38976976 0. 0. ] [ 0. 0. ...
mp-11565
YRh5
6
191
103.45373
Full Formula (Y1 Rh5) Reduced Formula: YRh5 abc : 5.242801 5.242802 4.345989 angles: 90.000000 90.000000 119.999998 Sites (6) # SP a b c --- ---- -------- -------- --- 0 Y 0 0 0 1 Rh 0.666667 0.333333 0 2 Rh 0.5 0 0.5 3 Rh 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 Rh5 1.0 5.242801 0.000000 0.000000 -2.621401 4.540400 0.000000 0.000000 0.000000 4.345989 Y Rh 1 5 direct 0.000000 0.000000 0.000000 Y 0.666667 0.333333 0.000000 Rh 0.500000 0.000000 0.500000 Rh 0.500000 0.500000 0.500000 Rh 0.000000 0.500000 0.500000 Rh 0.333333 0.666667 0.000000 Rh
0.196532
74.325626
75.719357
77.113088
176.822666
177.61968
178.416693
0.31337
[[ 0.00514758 -0.00209984 -0.00096348 0. 0. 0. ] [-0.00209984 0.00514101 -0.0009625 0. 0. 0. ] [-0.00096348 -0.0009625 0.00341843 0. 0. 0. ] [ 0. 0. 0. 0.01469641 0. 0. ] [ 0. 0. ...
[[268.70388882 130.82703008 112.56974808 0. 0. 0. ] [130.82703008 269.03573961 112.62364788 0. 0. 0. ] [112.56974808 112.62364788 355.96975877 0. 0. 0. ] [ 0. 0. 0. 68.04382392 0. 0. ] [ 0. 0. ...
[[268.70388882 130.82703008 112.56974808 0. 0. 0. ] [130.82703008 269.03573961 112.62364788 0. 0. 0. ] [112.56974808 112.62364788 355.96975877 0. 0. 0. ] [ 0. 0. 0. 68.04382392 0. 0. ] [ 0. 0. ...
mp-11566
ScZn
2
221
37.78594
Full Formula (Sc1 Zn1) Reduced Formula: ScZn abc : 3.355651 3.355651 3.355651 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Sc 0 0 0 1 Zn 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 Zn1 1.0 3.355651 0.000000 0.000000 0.000000 3.355651 0.000000 0.000000 0.000000 3.355651 Sc Zn 1 1 direct 0.000000 0.000000 0.000000 Sc 0.500000 0.500000 0.500000 Zn
1.938406
33.825896
40.382729
46.939563
75.190431
75.190431
75.190431
0.272238
[[ 0.01843653 -0.0070016 -0.00700174 0. 0. 0. ] [-0.0070016 0.01843669 -0.0070018 0. 0. 0. ] [-0.00700174 -0.0070018 0.01843664 0. 0. 0. ] [ 0. 0. 0. 0.01535414 0. 0. ] [ 0. 0. ...
[[101.39777167 62.08645718 62.08712202 0. 0. 0. ] [ 62.08645718 101.39702673 62.08695869 0. 0. 0. ] [ 62.08712202 62.08695869 101.39800149 0. 0. 0. ] [ 0. 0. 0. 65.12902404 0. 0. ] [ 0. 0. ...
[[101.39777167 62.08645718 62.08712202 0. 0. 0. ] [ 62.08645718 101.39702673 62.08695869 0. 0. 0. ] [ 62.08712202 62.08695869 101.39800149 0. 0. 0. ] [ 0. 0. 0. 65.12902404 0. 0. ] [ 0. 0. ...
mp-11567
ScZn12
26
139
401.779317
Full Formula (Sc2 Zn24) Reduced Formula: ScZn12 abc : 8.812466 8.812466 5.173598 angles: 90.000000 90.000000 90.000000 Sites (26) # SP a b c --- ---- -------- -------- ---- 0 Sc 0 0 0 1 Sc 0.5 0.5 0.5 2 Zn 0.25 0.75 0.75 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...
Sc2 Zn24 1.0 8.812466 0.000000 0.000000 0.000000 8.812466 0.000000 0.000000 0.000000 5.173598 Sc Zn 2 24 direct 0.000000 0.000000 0.000000 Sc 0.500000 0.500000 0.500000 Sc 0.250000 0.750000 0.750000 Zn 0.250000 0.250000 0.250000 Zn 0.250000 0.250000 0.750000 Zn 0.250000 0.750000 0.250000 Zn 0.351456 0.000000 0.000000 Z...
0.102492
47.791131
48.276816
48.762501
80.84738
80.882372
80.917365
0.251085
[[ 0.00759552 -0.00096591 -0.00265432 0. 0. 0. ] [-0.00096591 0.0075955 -0.00265427 0. 0. 0. ] [-0.00265432 -0.00265427 0.00972696 0. 0. 0. ] [ 0. 0. 0. 0.01932626 0. 0. ] [ 0. 0. ...
[[154.90818038 38.10512357 52.66981119 0. 0. 0. ] [ 38.10512357 154.90805718 52.66911878 0. 0. 0. ] [ 52.66981119 52.66911878 131.55193632 0. 0. 0. ] [ 0. 0. 0. 51.74307357 0. 0. ] [ 0. 0. ...
[[154.90818038 38.10512357 52.66981119 0. 0. 0. ] [ 38.10512357 154.90805718 52.66911878 0. 0. 0. ] [ 52.66981119 52.66911878 131.55193632 0. 0. 0. ] [ 0. 0. 0. 51.74307357 0. 0. ] [ 0. 0. ...
mp-11571
YSn3
4
221
105.777142
Full Formula (Y1 Sn3) Reduced Formula: YSn3 abc : 4.729304 4.729304 4.729304 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Y 0 0 0 1 Sn 0.5 0.5 0 2 Sn 0.5 0 0.5 3 Sn 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...
Y1 Sn3 1.0 4.729304 0.000000 0.000000 0.000000 4.729304 0.000000 0.000000 0.000000 4.729304 Y Sn 1 3 direct 0.000000 0.000000 0.000000 Y 0.500000 0.500000 0.000000 Sn 0.500000 0.000000 0.500000 Sn 0.000000 0.500000 0.500000 Sn
3.54934
10.317405
13.979169
17.640933
61.911556
61.918575
61.925594
0.395017
[[ 0.06292305 -0.02900802 -0.02900528 0. 0. 0. ] [-0.02900802 0.0632887 -0.02866531 0. 0. 0. ] [-0.02900528 -0.02866531 0.06329756 0. 0. 0. ] [ 0. 0. 0. 0.03878932 0. 0. ] [ 0. 0. ...
[[69.79781352 58.4713327 58.46361631 0. 0. 0. ] [58.4713327 68.86075309 57.97841918 0. 0. 0. ] [58.46361631 57.97841918 68.84504151 0. 0. 0. ] [ 0. 0. 0. 25.7802899 0. 0. ] [ 0. 0. ...
[[69.79781352 58.4713327 58.46361631 0. 0. 0. ] [58.4713327 68.86075309 57.97841918 0. 0. 0. ] [58.46361631 57.97841918 68.84504151 0. 0. 0. ] [ 0. 0. 0. 25.7802899 0. 0. ] [ 0. 0. ...
mp-11572
TaTc
2
221
32.503557
Full Formula (Ta1 Tc1) Reduced Formula: TaTc abc : 3.191369 3.191369 3.191369 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Ta 0 0 0 1 Tc 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...
Ta1 Tc1 1.0 3.191369 0.000000 0.000000 0.000000 3.191369 0.000000 0.000000 0.000000 3.191369 Ta Tc 1 1 direct 0.000000 0.000000 0.000000 Ta 0.500000 0.500000 0.500000 Tc
0.313618
126.455916
130.421799
134.387683
254.64137
254.64137
254.64137
0.281256
[[ 0.00232593 -0.00050845 -0.00050845 0. 0. 0. ] [-0.00050845 0.00232593 -0.00050845 0. 0. 0. ] [-0.00050845 -0.00050845 0.00232592 0. 0. 0. ] [ 0. 0. 0. 0.00940065 0. 0. ] [ 0. 0. ...
[[489.84901809 137.03715393 137.03733692 0. 0. 0. ] [137.03715393 489.84901902 137.03765826 0. 0. 0. ] [137.03733692 137.03765826 489.84999772 0. 0. 0. ] [ 0. 0. 0. 106.3756426 0. 0. ] [ 0. 0. ...
[[489.84901809 137.03715393 137.03733692 0. 0. 0. ] [137.03715393 489.84901902 137.03765826 0. 0. 0. ] [137.03733692 137.03765826 489.84999772 0. 0. 0. ] [ 0. 0. 0. 106.3756426 0. 0. ] [ 0. 0. ...
mp-11573
TiTc
2
221
30.044319
Full Formula (Ti1 Tc1) Reduced Formula: TiTc abc : 3.108762 3.108762 3.108762 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Ti 0.5 0.5 0.5 1 Tc 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 Tc1 1.0 3.108762 0.000000 0.000000 0.000000 3.108762 0.000000 0.000000 0.000000 3.108762 Ti Tc 1 1 direct 0.500000 0.500000 0.500000 Ti 0.000000 0.000000 0.000000 Tc
0.457203
68.615635
71.752761
74.889886
206.535267
206.535267
206.535267
0.344322
[[ 0.00377255 -0.00107931 -0.00107931 0. 0. 0. ] [-0.00107931 0.00377256 -0.00107931 0. 0. 0. ] [-0.00107931 -0.00107931 0.00377255 0. 0. 0. ] [ 0. 0. 0. 0.01782076 0. 0. ] [ 0. 0. ...
[[343.93952924 137.83281136 137.83346192 0. 0. 0. ] [137.83281136 343.93861618 137.83326289 0. 0. 0. ] [137.83346192 137.83326289 343.94018393 0. 0. 0. ] [ 0. 0. 0. 56.11434431 0. 0. ] [ 0. 0. ...
[[343.93952924 137.83281136 137.83346192 0. 0. 0. ] [137.83281136 343.93861618 137.83326289 0. 0. 0. ] [137.83346192 137.83326289 343.94018393 0. 0. 0. ] [ 0. 0. 0. 56.11434431 0. 0. ] [ 0. 0. ...
mp-11578
VZn3
4
221
56.234756
Full Formula (V1 Zn3) Reduced Formula: VZn3 abc : 3.831201 3.831201 3.831201 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 V 0 0 0 1 Zn 0 0.5 0.5 2 Zn 0.5 0.5 0 3 Zn 0.5 0 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
V1 Zn3 1.0 3.831201 0.000000 0.000000 0.000000 3.831201 0.000000 0.000000 0.000000 3.831201 V Zn 1 3 direct 0.000000 0.000000 0.000000 V 0.000000 0.500000 0.500000 Zn 0.500000 0.500000 0.000000 Zn 0.500000 0.000000 0.500000 Zn
0.665078
61.274706
65.349949
69.425193
112.623621
112.623621
112.623622
0.256895
[[ 0.00887453 -0.00295745 -0.00295742 0. 0. 0. ] [-0.00295745 0.00887469 -0.00295752 0. 0. 0. ] [-0.00295742 -0.00295752 0.00887469 0. 0. 0. ] [ 0. 0. 0. 0.01142378 0. 0. ] [ 0. 0. ...
[[168.96888033 84.45183386 84.45138183 0. 0. 0. ] [ 84.45183386 168.96711177 84.45179855 0. 0. 0. ] [ 84.45138183 84.45179855 168.96657248 0. 0. 0. ] [ 0. 0. 0. 87.53671613 0. 0. ] [ 0. 0. ...
[[168.96888033 84.45183386 84.45138183 0. 0. 0. ] [ 84.45183386 168.96711177 84.45179855 0. 0. 0. ] [ 84.45138183 84.45179855 168.96657248 0. 0. 0. ] [ 0. 0. 0. 87.53671613 0. 0. ] [ 0. 0. ...
mp-11644
Li2Ca
24
227
666.905788
Full Formula (Li16 Ca8) Reduced Formula: Li2Ca abc : 8.736849 8.736849 8.736849 angles: 90.000000 90.000000 90.000000 Sites (24) # SP a b c --- ---- ----- ----- ----- 0 Li 0.5 0.25 0.25 1 Li 0.5 0 0 2 Li 0.75 0 0.25 3 Li 0.25 0.25 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...
Li16 Ca8 1.0 8.736849 0.000000 0.000000 0.000000 8.736849 0.000000 0.000000 0.000000 8.736849 Li Ca 16 8 direct 0.500000 0.250000 0.250000 Li 0.500000 0.000000 0.000000 Li 0.750000 0.000000 0.250000 Li 0.250000 0.250000 0.500000 Li 0.500000 0.750000 0.750000 Li 0.500000 0.500000 0.500000 Li 0.750000 0.500000 0.750000 L...
0.075428
7.539505
7.596373
7.653242
15.984977
15.984977
15.984978
0.294882
[[ 0.05793865 -0.01853513 -0.01854011 0. 0. 0. ] [-0.01853513 0.05793048 -0.01854019 0. 0. 0. ] [-0.01854011 -0.01854019 0.05792046 0. 0. 0. ] [ 0. 0. 0. 0.11909651 0. 0. ] [ 0. 0. ...
[[24.69848699 11.6233638 11.62649536 0. 0. 0. ] [11.6233638 24.7023948 11.62776531 0. 0. 0. ] [11.62649536 11.62776531 24.70866724 0. 0. 0. ] [ 0. 0. 0. 8.39655179 0. 0. ] [ 0. 0. ...
[[24.69848699 11.6233638 11.62649536 0. 0. 0. ] [11.6233638 24.7023948 11.62776531 0. 0. 0. ] [11.62649536 11.62776531 24.70866724 0. 0. 0. ] [ 0. 0. 0. 8.39655179 0. 0. ] [ 0. 0. ...
mp-1169
ScCu
2
221
34.724647
Full Formula (Sc1 Cu1) Reduced Formula: ScCu abc : 3.262466 3.262466 3.262466 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Sc 0.5 0.5 0.5 1 Cu 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc1 Cu1 1.0 3.262466 0.000000 0.000000 0.000000 3.262466 0.000000 0.000000 0.000000 3.262466 Sc Cu 1 1 direct 0.500000 0.500000 0.500000 Sc 0.000000 0.000000 0.000000 Cu
0.17303
42.068919
42.796835
43.524752
81.15639
81.15639
81.15639
0.27575
[[ 0.01113498 -0.00351374 -0.00351376 0. 0. 0. ] [-0.00351374 0.01113481 -0.00351391 0. 0. 0. ] [-0.00351376 -0.00351391 0.01113493 0. 0. 0. ] [ 0. 0. 0. 0.02008588 0. 0. ] [ 0. 0. ...
[[126.66488802 58.40076606 58.40052797 0. 0. 0. ] [ 58.40076606 126.66817979 58.40246926 0. 0. 0. ] [ 58.40052797 58.40246926 126.66691883 0. 0. 0. ] [ 0. 0. 0. 49.78621331 0. 0. ] [ 0. 0. ...
[[126.66488802 58.40076606 58.40052797 0. 0. 0. ] [ 58.40076606 126.66817979 58.40246926 0. 0. 0. ] [ 58.40052797 58.40246926 126.66691883 0. 0. 0. ] [ 0. 0. 0. 49.78621331 0. 0. ] [ 0. 0. ...
mp-11697
TaSb2
12
12
276.601106
Full Formula (Ta4 Sb8) Reduced Formula: TaSb2 abc : 10.350779 3.693589 9.463315 angles: 90.000000 130.135660 90.000000 Sites (12) # SP a b c --- ---- -------- --- -------- 0 Ta 0.037866 0.5 0.688464 1 Ta 0.962134 0.5 0.311536 2 Ta 0.537866 0 0.688464 3 T...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by 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 Sb8 1.0 7.914381 0.000000 -6.670922 0.000000 3.693589 0.000000 -0.001418 0.000000 9.463315 Ta Sb 4 8 direct 0.037866 0.500000 0.688464 Ta 0.962134 0.500000 0.311536 Ta 0.537866 0.000000 0.688464 Ta 0.462134 0.000000 0.311536 Ta 0.113578 0.000000 0.965225 Sb 0.886422 0.000000 0.034775 Sb 0.292717 0.500000 0.387498 S...
0.410809
69.885767
72.614984
75.344201
100.873884
101.896943
102.920002
0.212078
[[ 0.00536301 -0.00081051 -0.00145813 0. 0.00012647 0. ] [-0.00081051 0.00799828 -0.00287318 0. -0.00081449 0. ] [-0.00145813 -0.00287318 0.00683571 0. 0.00107709 0. ] [ 0. 0. 0. 0.01129076 0. -0.00260847] [ 0.00012647 -0.000...
[[210.67661974 43.87952915 64.21247136 0. -5.26451668 0. ] [ 43.87952915 156.65388635 74.62927987 0. 3.651456 0. ] [ 64.21247136 74.62927987 193.50695186 0. -13.65156039 0. ] [ 0. 0. 0. 92.25984096 0. 15.98010351...
[[210.67977649 43.87843558 64.21498294 0. -5.26931799 0. ] [ 43.87843558 156.65388635 74.63037344 0. 3.64684833 0. ] [ 64.21498294 74.63037344 193.49877195 0. -13.64418556 0. ] [ 0. 0. 0. 92.26462932 0. 15.976643...
mp-117
Sn
8
227
294.161193
Full Formula (Sn8) Reduced Formula: Sn abc : 6.650615 6.650615 6.650615 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ----- ----- ----- 0 Sn 0.375 0.875 0.375 1 Sn 0.125 0.125 0.125 2 Sn 0.375 0.375 0.875 3 Sn 0.125 0.625 0.625 4...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sn8 1.0 6.650615 0.000000 0.000000 0.000000 6.650615 0.000000 0.000000 0.000000 6.650615 Sn 8 direct 0.375000 0.875000 0.375000 Sn 0.125000 0.125000 0.125000 Sn 0.375000 0.375000 0.875000 Sn 0.125000 0.625000 0.625000 Sn 0.875000 0.875000 0.875000 Sn 0.625000 0.125000 0.625000 Sn 0.875000 0.375000 0.375000 Sn 0.625000 ...
0.335631
20.670536
21.364304
22.058072
38.489757
38.489758
38.489759
0.2658
[[ 0.0242241 -0.00778279 -0.00778446 0. 0. 0. ] [-0.00778279 0.02422892 -0.00778181 0. 0. 0. ] [-0.00778446 -0.00778181 0.02422603 0. 0. 0. ] [ 0. 0. 0. 0.03795089 0. 0. ] [ 0. 0. ...
[[59.32526022 28.07542964 28.08106502 0. 0. 0. ] [28.07542964 59.30744713 28.07193125 0. 0. 0. ] [28.08106502 28.07193125 59.31826962 0. 0. 0. ] [ 0. 0. 0. 26.34984015 0. 0. ] [ 0. 0. ...
[[59.32526022 28.07542964 28.08106502 0. 0. 0. ] [28.07542964 59.30744713 28.07193125 0. 0. 0. ] [28.08106502 28.07193125 59.31826962 0. 0. 0. ] [ 0. 0. 0. 26.34984015 0. 0. ] [ 0. 0. ...
mp-1172
MgRh
2
221
30.580881
Full Formula (Mg1 Rh1) Reduced Formula: MgRh abc : 3.127159 3.127159 3.127159 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Mg 0 0 0 1 Rh 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...
Mg1 Rh1 1.0 3.127159 0.000000 0.000000 0.000000 3.127159 0.000000 0.000000 0.000000 3.127159 Mg Rh 1 1 direct 0.000000 0.000000 0.000000 Mg 0.500000 0.500000 0.500000 Rh
0.324964
56.182921
58.008662
59.834404
114.636513
114.636513
114.636513
0.283506
[[ 0.00879004 -0.00294117 -0.00294108 0. 0. 0. ] [-0.00294117 0.00879012 -0.0029413 0. 0. 0. ] [-0.00294108 -0.0029413 0.00879016 0. 0. 0. ] [ 0. 0. 0. 0.01402332 0. 0. ] [ 0. 0. ...
[[171.46438402 86.2226893 86.22110471 0. 0. 0. ] [ 86.2226893 171.46572023 86.22363287 0. 0. 0. ] [ 86.22110471 86.22363287 171.46365881 0. 0. 0. ] [ 0. 0. 0. 71.3097778 0. 0. ] [ 0. 0. ...
[[171.46438402 86.2226893 86.22110471 0. 0. 0. ] [ 86.2226893 171.46572023 86.22363287 0. 0. 0. ] [ 86.22110471 86.22363287 171.46365881 0. 0. 0. ] [ 0. 0. 0. 71.3097778 0. 0. ] [ 0. 0. ...
mp-1174
MgSc
2
221
46.605612
Full Formula (Mg1 Sc1) Reduced Formula: MgSc abc : 3.598704 3.598704 3.598704 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Mg 0 0 0 1 Sc 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...
Mg1 Sc1 1.0 3.598704 0.000000 0.000000 0.000000 3.598704 0.000000 0.000000 0.000000 3.598704 Mg Sc 1 1 direct 0.000000 0.000000 0.000000 Mg 0.500000 0.500000 0.500000 Sc
3.810817
19.769586
27.303413
34.837241
48.418736
48.418736
48.418736
0.262661
[[ 0.03467993 -0.01389493 -0.01390024 0. 0. 0. ] [-0.01389493 0.0346801 -0.0139006 0. 0. 0. ] [-0.01390024 -0.0139006 0.03468468 0. 0. 0. ] [ 0. 0. 0. 0.01953101 0. 0. ] [ 0. 0. ...
[[62.14183143 41.55520933 41.55807711 0. 0. 0. ] [41.55520933 62.14207568 41.55838642 0. 0. 0. ] [41.55807711 41.55838642 62.14137313 0. 0. 0. ] [ 0. 0. 0. 51.2006366 0. 0. ] [ 0. 0. ...
[[62.14183143 41.55520933 41.55807711 0. 0. 0. ] [41.55520933 62.14207568 41.55838642 0. 0. 0. ] [41.55807711 41.55838642 62.14137313 0. 0. 0. ] [ 0. 0. 0. 51.2006366 0. 0. ] [ 0. 0. ...
mp-11798
Fe3Pt
16
221
210.088757
Full Formula (Fe12 Pt4) Reduced Formula: Fe3Pt abc : 5.310389 5.310389 7.449894 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- -------- -------- -------- 0 Fe 0.250022 0.250022 0.5 1 Fe 0.249978 0.750022 0 2 Fe 0 0 0...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Fe12 Pt4 1.0 5.310389 0.000000 0.000000 0.000000 5.310389 0.000000 0.000000 0.000000 7.449894 Fe Pt 12 4 direct 0.250022 0.250022 0.500000 Fe 0.249978 0.750022 0.000000 Fe 0.000000 0.000000 0.750002 Fe 0.000000 0.000000 0.249998 Fe 0.749978 0.749978 0.500000 Fe 0.750022 0.249978 0.000000 Fe 0.750022 0.750022 0.000000 F...
4.920697
24.476712
36.520844
48.564976
177.321568
177.325738
177.329908
0.403639
[[ 1.23666904e-02 5.24380532e-03 -1.57772822e-02 1.98070191e-04 -1.65957049e-05 0.00000000e+00] [ 5.24380532e-03 1.23670482e-02 -1.57776099e-02 1.97254049e-04 -7.03701983e-06 0.00000000e+00] [-1.57772822e-02 -1.57776099e-02 3.35279070e-02 -3.94438515e-04 2.11726106e-05 0.00000000e+00] [ 1.98070191e-04...
[[ 2.51246361e+02 1.10855913e+02 1.70392242e+02 -3.26497398e-01 9.80398517e-02 0.00000000e+00] [ 1.10855913e+02 2.51243645e+02 1.70392498e+02 -3.17992235e-01 0.00000000e+00 0.00000000e+00] [ 1.70392242e+02 1.70392498e+02 1.90197855e+02 5.65669885e-01 0.00000000e+00 0.00000000e+00] [-3.26497398e-01...
[[ 2.51246361e+02 1.10855913e+02 1.70392242e+02 -3.26497398e-01 9.80398517e-02 0.00000000e+00] [ 1.10855913e+02 2.51243645e+02 1.70392498e+02 -3.17992235e-01 0.00000000e+00 0.00000000e+00] [ 1.70392242e+02 1.70392498e+02 1.90197855e+02 5.65669885e-01 0.00000000e+00 0.00000000e+00] [-3.26497398e-01...
mp-1180
MnPt3
4
221
60.869045
Full Formula (Mn1 Pt3) Reduced Formula: MnPt3 abc : 3.933678 3.933678 3.933678 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Mn 0 0 0 1 Pt 0 0.5 0.5 2 Pt 0.5 0.5 0 3 Pt 0.5 0 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mn1 Pt3 1.0 3.933678 0.000000 0.000000 0.000000 3.933678 0.000000 0.000000 0.000000 3.933678 Mn Pt 1 3 direct 0.000000 0.000000 0.000000 Mn 0.000000 0.500000 0.500000 Pt 0.500000 0.500000 0.000000 Pt 0.500000 0.000000 0.500000 Pt
0.338316
88.606954
91.604674
94.602393
217.203795
217.203795
217.203795
0.315118
[[ 0.0054945 -0.00197989 -0.00197994 0. 0. 0. ] [-0.00197989 0.00549454 -0.00197994 0. 0. 0. ] [-0.00197994 -0.00197994 0.00549448 0. 0. 0. ] [ 0. 0. 0. 0.00884374 0. 0. ] [ 0. 0. ...
[[306.39620082 172.60525658 172.60877262 0. 0. 0. ] [172.60525658 306.39397231 172.60789068 0. 0. 0. ] [172.60877262 172.60789068 306.40013888 0. 0. 0. ] [ 0. 0. 0. 113.07433649 0. 0. ] [ 0. 0. ...
[[306.39620082 172.60525658 172.60877262 0. 0. 0. ] [172.60525658 306.39397231 172.60789068 0. 0. 0. ] [172.60877262 172.60789068 306.40013888 0. 0. 0. ] [ 0. 0. 0. 113.07433649 0. 0. ] [ 0. 0. ...
mp-11807
LiPt
2
187
28.048366
Full Formula (Li1 Pt1) Reduced Formula: LiPt abc : 2.764387 2.764387 4.238180 angles: 90.000000 90.000000 120.000013 Sites (2) # SP a b c --- ---- -------- -------- --- 0 Li 0.333333 0.666667 0.5 1 Pt 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Li1 Pt1 1.0 2.764387 0.000000 0.000000 -1.382194 2.394029 0.000000 0.000000 0.000000 4.238180 Li Pt 1 1 direct 0.333333 0.666667 0.500000 Li 0.000000 0.000000 0.000000 Pt
1.966236
43.35806
51.348994
59.339929
108.049762
114.707018
121.364273
0.305236
[[ 4.55474590e-03 -1.77124504e-03 -7.42747960e-04 0.00000000e+00 0.00000000e+00 4.57676119e-07] [-1.77124504e-03 4.56218046e-03 -7.32001268e-04 0.00000000e+00 0.00000000e+00 4.51054083e-07] [-7.42747960e-04 -7.32001268e-04 6.63005713e-03 0.00000000e+00 0.00000000e+00 -4.08539503e-06] [ 0.00000000e+00...
[[2.69895760e+02 1.11614287e+02 4.25586566e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.11614287e+02 2.69304038e+02 4.22367674e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.25586566e+01 4.22367674e+01 1.60259240e+02 0.00000000e+00 0.00000000e+00 4.74981400e-02] [0.00000000e+00 0.00000000e+00 0.0...
[[2.69895760e+02 1.11614287e+02 4.25586566e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.11614287e+02 2.69304038e+02 4.22367674e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.25586566e+01 4.22367674e+01 1.60259240e+02 0.00000000e+00 0.00000000e+00 4.74981400e-02] [0.00000000e+00 0.00000000e+00 0.0...
mp-11809
TiAl2
12
65
191.469044
Full Formula (Ti4 Al8) Reduced Formula: TiAl2 abc : 3.934327 12.153865 4.004181 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- --- -------- --- 0 Ti 0.5 0.844001 0 1 Ti 0.5 0.155999 0 2 Ti 0 0.344001 0 3 Ti 0 0.655999 0 4 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...
Ti4 Al8 1.0 3.934327 0.000000 0.000000 0.000000 12.153865 0.000000 0.000000 0.000000 4.004181 Ti Al 4 8 direct 0.500000 0.844001 0.000000 Ti 0.500000 0.155999 0.000000 Ti 0.000000 0.344001 0.000000 Ti 0.000000 0.655999 0.000000 Ti 0.000000 0.000000 0.000000 Al 0.500000 0.000000 0.500000 Al 0.000000 0.172873 0.500000 Al...
0.146808
79.827664
80.998115
82.168566
108.164646
108.174701
108.184757
0.200393
[[ 0.00644302 -0.00141367 -0.00185174 0. 0. 0. ] [-0.00141367 0.00547227 -0.00102211 0. 0. 0. ] [-0.00185174 -0.00102211 0.00590491 0. 0. 0. ] [ 0. 0. 0. 0.01250868 0. 0. ] [ 0. 0. ...
[[188.8791515 61.85673693 69.93839201 0. 0. 0. ] [ 61.85673693 209.10263809 55.59259082 0. 0. 0. ] [ 69.93839201 55.59259082 200.90557901 0. 0. 0. ] [ 0. 0. 0. 79.94449067 0. 0. ] [ 0. 0. ...
[[200.90557901 55.59259082 69.93839201 0. 0. 0. ] [ 55.59259082 209.10263809 61.85673693 0. 0. 0. ] [ 69.93839201 61.85673693 188.8791515 0. 0. 0. ] [ 0. 0. 0. 97.86008863 0. 0. ] [ 0. 0. ...
mp-11826
CaPd5
6
191
111.312004
Full Formula (Ca1 Pd5) Reduced Formula: CaPd5 abc : 5.357386 5.357387 4.478220 angles: 90.000000 90.000000 119.999997 Sites (6) # SP a b c --- ---- -------- -------- --- 0 Ca 0 0 0 1 Pd 0.333333 0.666667 0 2 Pd 0.666667 0.333333 0 3 Pd 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca1 Pd5 1.0 5.357386 0.000000 0.000000 -2.678693 4.639633 0.000000 0.000000 0.000000 4.478220 Ca Pd 1 5 direct 0.000000 0.000000 0.000000 Ca 0.333333 0.666667 0.000000 Pd 0.666667 0.333333 0.000000 Pd 0.000000 0.500000 0.500000 Pd 0.500000 0.500000 0.500000 Pd 0.500000 0.000000 0.500000 Pd
0.068741
49.143587
49.436682
49.729778
112.92206
113.435881
113.949702
0.309734
[[ 8.00626565e-03 -2.73498258e-03 -1.90746105e-03 0.00000000e+00 0.00000000e+00 1.44916729e-05] [-2.73498258e-03 7.83680474e-03 -1.90051141e-03 0.00000000e+00 0.00000000e+00 6.13723206e-06] [-1.90746105e-03 -1.90051141e-03 6.09850526e-03 0.00000000e+00 0.00000000e+00 -1.38352121e-05] [ 0.00000000e+00...
[[ 1.70081496e+02 7.81653883e+01 7.75561926e+01 0.00000000e+00 0.00000000e+00 -8.61586783e-02] [ 7.81653883e+01 1.73957979e+02 7.86595777e+01 0.00000000e+00 0.00000000e+00 -5.11984083e-02] [ 7.75561926e+01 7.86595777e+01 2.12745523e+02 0.00000000e+00 0.00000000e+00 6.15390717e-02] [ 0.00000000e+00...
[[ 1.70081496e+02 7.81653883e+01 7.75561926e+01 0.00000000e+00 0.00000000e+00 -8.61586783e-02] [ 7.81653883e+01 1.73957979e+02 7.86595777e+01 0.00000000e+00 0.00000000e+00 -5.11984083e-02] [ 7.75561926e+01 7.86595777e+01 2.12745523e+02 0.00000000e+00 0.00000000e+00 6.15390717e-02] [ 0.00000000e+00...
mp-1185
VRh3
4
221
55.603388
Full Formula (V1 Rh3) Reduced Formula: VRh3 abc : 3.816809 3.816809 3.816809 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 V 0 0 0 1 Rh 0.5 0.5 0 2 Rh 0.5 0 0.5 3 Rh 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 Rh3 1.0 3.816809 0.000000 0.000000 0.000000 3.816809 0.000000 0.000000 0.000000 3.816809 V Rh 1 3 direct 0.000000 0.000000 0.000000 V 0.500000 0.500000 0.000000 Rh 0.500000 0.000000 0.500000 Rh 0.000000 0.500000 0.500000 Rh
0.329322
152.169559
157.180844
162.19213
250.717681
250.717681
250.717681
0.240721
[[ 0.00333534 -0.00100288 -0.00100292 0. 0. 0. ] [-0.00100288 0.0033353 -0.00100291 0. 0. 0. ] [-0.00100292 -0.00100291 0.00333534 0. 0. 0. ] [ 0. 0. 0. 0.00516839 0. 0. ] [ 0. 0. ...
[[404.38791507 173.87988 173.88176993 0. 0. 0. ] [173.87988 404.39215951 173.8826805 0. 0. 0. ] [173.88176993 173.8826805 404.39039044 0. 0. 0. ] [ 0. 0. 0. 193.4838839 0. 0. ] [ 0. 0. ...
[[404.38791507 173.87988 173.88176993 0. 0. 0. ] [173.87988 404.39215951 173.8826805 0. 0. 0. ] [173.88176993 173.8826805 404.39039044 0. 0. 0. ] [ 0. 0. 0. 193.4838839 0. 0. ] [ 0. 0. ...
mp-11869
HfSnPd
12
216
257.703675
Full Formula (Hf4 Sn4 Pd4) Reduced Formula: HfSnPd abc : 6.363659 6.363659 6.363659 angles: 90.000000 90.000000 90.000000 Sites (12) # SP a b c --- ---- ---- ---- ---- 0 Hf 0 0 0 1 Hf 0 0.5 0.5 2 Hf 0.5 0 0.5 3 Hf 0.5 0.5 0 4 Sn 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 Sn4 Pd4 1.0 6.363659 0.000000 0.000000 0.000000 6.363659 0.000000 0.000000 0.000000 6.363659 Hf Sn Pd 4 4 4 direct 0.000000 0.000000 0.000000 Hf 0.000000 0.500000 0.500000 Hf 0.500000 0.000000 0.500000 Hf 0.500000 0.500000 0.000000 Hf 0.000000 0.000000 0.500000 Sn 0.000000 0.500000 0.000000 Sn 0.500000 0.000000 0.0...
0.179927
56.635775
57.654805
58.673834
122.43383
122.433851
122.433872
0.296492
[[ 0.00818562 -0.00273382 -0.00273147 0. 0. 0. ] [-0.00273382 0.00819471 -0.00273378 0. 0. 0. ] [-0.00273147 -0.00273378 0.00818548 0. 0. 0. ] [ 0. 0. 0. 0.01486567 0. 0. ] [ 0. 0. ...
[[183.53738552 91.90042905 91.93876212 0. 0. 0. ] [ 91.90042905 183.3469725 91.90094254 0. 0. 0. ] [ 91.93876212 91.90094254 183.54022574 0. 0. 0. ] [ 0. 0. 0. 67.26910188 0. 0. ] [ 0. 0. ...
[[183.53738552 91.90042905 91.93876212 0. 0. 0. ] [ 91.90042905 183.3469725 91.90094254 0. 0. 0. ] [ 91.93876212 91.90094254 183.54022574 0. 0. 0. ] [ 0. 0. 0. 67.26910188 0. 0. ] [ 0. 0. ...
mp-11870
Hg2Rh
3
123
66.941515
Full Formula (Hg2 Rh1) Reduced Formula: Hg2Rh abc : 4.673195 4.673195 3.065263 angles: 90.000000 90.000000 90.000000 Sites (3) # SP a b c --- ---- --- --- --- 0 Hg 0.5 0 0.5 1 Hg 0 0.5 0.5 2 Rh 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...
Hg2 Rh1 1.0 4.673195 0.000000 0.000000 0.000000 4.673195 0.000000 0.000000 0.000000 3.065263 Hg Rh 2 1 direct 0.500000 0.000000 0.500000 Hg 0.000000 0.500000 0.500000 Hg 0.000000 0.000000 0.000000 Rh
1.161516
34.621666
38.586608
42.55155
87.034252
87.743421
88.45259
0.308228
[[ 0.00789342 0.00010964 -0.00352334 0. 0. 0. ] [ 0.00010964 0.00789334 -0.00352332 0. 0. 0. ] [-0.00352334 -0.00352332 0.009577 0. 0. 0. ] [ 0. 0. 0. 0.0211326 0. 0. ] [ 0. 0. ...
[[156.64713536 28.17483894 67.99517452 0. 0. 0. ] [ 28.17483894 156.64849971 67.99534291 0. 0. 0. ] [ 67.99517452 67.99534291 154.44696073 0. 0. 0. ] [ 0. 0. 0. 47.32025736 0. 0. ] [ 0. 0. ...
[[156.64713536 28.17483894 67.99517452 0. 0. 0. ] [ 28.17483894 156.64849971 67.99534291 0. 0. 0. ] [ 67.99517452 67.99534291 154.44696073 0. 0. 0. ] [ 0. 0. 0. 47.32025736 0. 0. ] [ 0. 0. ...
mp-1190
ZnSe
8
216
189.10097
Full Formula (Zn4 Se4) Reduced Formula: ZnSe abc : 5.739815 5.739815 5.739815 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 Se 0.25 0.25 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Zn4 Se4 1.0 5.739815 0.000000 0.000000 0.000000 5.739815 0.000000 0.000000 0.000000 5.739815 Zn Se 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 0.250000 0.250000 Se 0.250000 0.750000 0.750000 Se 0.750000 0.250000 0.750000 Se ...
0.727084
25.663963
27.52995
29.395937
58.261604
58.261604
58.261604
0.295888
[[ 0.02099063 -0.00763466 -0.00763464 0. 0. 0. ] [-0.00763466 0.02099064 -0.00763469 0. 0. 0. ] [-0.00763464 -0.00763469 0.02099068 0. 0. 0. ] [ 0. 0. 0. 0.02677479 0. 0. ] [ 0. 0. ...
[[81.55103133 46.61694227 46.61682 0. 0. 0. ] [46.61694227 81.55112088 46.61693351 0. 0. 0. ] [46.61682 46.61693351 81.55089241 0. 0. 0. ] [ 0. 0. 0. 37.34856684 0. 0. ] [ 0. 0. ...
[[81.55103133 46.61694227 46.61682 0. 0. 0. ] [46.61694227 81.55112088 46.61693351 0. 0. 0. ] [46.61682 46.61693351 81.55089241 0. 0. 0. ] [ 0. 0. 0. 37.34856684 0. 0. ] [ 0. 0. ...
mp-1194
CdPt
2
123
35.301737
Full Formula (Cd1 Pt1) Reduced Formula: CdPt abc : 3.006240 3.006240 3.906148 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Cd 0 0 0 1 Pt 0.5 0.5 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Cd1 Pt1 1.0 3.006240 0.000000 0.000000 0.000000 3.006240 0.000000 0.000000 0.000000 3.906148 Cd Pt 1 1 direct 0.000000 0.000000 0.000000 Cd 0.500000 0.500000 0.500000 Pt
0.577775
45.444016
48.059464
50.674912
136.64384
136.797101
136.950363
0.342755
[[ 0.00799507 -0.00015891 -0.0051766 0. 0. 0. ] [-0.00015891 0.00799507 -0.00517661 0. 0. 0. ] [-0.0051766 -0.00517661 0.01235239 0. 0. 0. ] [ 0. 0. 0. 0.01586376 0. 0. ] [ 0. 0. ...
[[204.28418277 81.64492791 119.82627597 0. 0. 0. ] [ 81.64492791 204.28458867 119.82654747 0. 0. 0. ] [119.82627597 119.82654747 181.38899014 0. 0. 0. ] [ 0. 0. 0. 63.03677319 0. 0. ] [ 0. 0. ...
[[204.28418277 81.64492791 119.82627597 0. 0. 0. ] [ 81.64492791 204.28458867 119.82654747 0. 0. 0. ] [119.82627597 119.82654747 181.38899014 0. 0. 0. ] [ 0. 0. 0. 63.03677319 0. 0. ] [ 0. 0. ...
mp-11957
CaSn2Ir
16
63
365.342525
Full Formula (Ca4 Sn8 Ir4) Reduced Formula: CaSn2Ir abc : 4.356340 10.908047 7.688320 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- --- -------- -------- 0 Ca 0 0.067825 0.75 1 Ca 0 0.932175 0.25 2 Ca 0.5 0.567825 0.75 3 Ca 0...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca4 Sn8 Ir4 1.0 4.356340 0.000000 0.000000 0.000000 10.908047 0.000000 0.000000 0.000000 7.688320 Ca Sn Ir 4 8 4 direct 0.000000 0.067825 0.750000 Ca 0.000000 0.932175 0.250000 Ca 0.500000 0.567825 0.750000 Ca 0.500000 0.432175 0.250000 Ca 0.500000 0.855269 0.953275 Sn 0.500000 0.855269 0.546725 Sn 0.500000 0.144731 0....
0.879203
34.813267
37.803045
40.792823
76.138688
76.915259
77.69183
0.288848
[[ 0.01782762 -0.00412075 -0.00896296 0. 0. 0. ] [-0.00412075 0.01039857 -0.00080952 0. 0. 0. ] [-0.00896296 -0.00080952 0.0126942 0. 0. 0. ] [ 0. 0. 0. 0.02948148 0. 0. ] [ 0. 0. ...
[[106.70984387 48.39282492 78.43037162 0. 0. 0. ] [ 48.39282492 118.59295848 41.7313875 0. 0. 0. ] [ 78.43037162 41.7313875 136.81449632 0. 0. 0. ] [ 0. 0. 0. 33.91959891 0. 0. ] [ 0. 0. ...
[[136.81449632 41.7313875 78.43037162 0. 0. 0. ] [ 41.7313875 118.59295848 48.39282492 0. 0. 0. ] [ 78.43037162 48.39282492 106.70984387 0. 0. 0. ] [ 0. 0. 0. 38.14537419 0. 0. ] [ 0. 0. ...
mp-11958
CaSn2Pd
16
63
381.833377
Full Formula (Ca4 Sn8 Pd4) Reduced Formula: CaSn2Pd abc : 4.490438 11.272624 7.543279 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- --- -------- -------- 0 Ca 0 0.069907 0.75 1 Ca 0 0.930093 0.25 2 Ca 0.5 0.569907 0.75 3 Ca 0...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca4 Sn8 Pd4 1.0 4.490438 0.000000 0.000000 0.000000 11.272624 0.000000 0.000000 0.000000 7.543279 Ca Sn Pd 4 8 4 direct 0.000000 0.069907 0.750000 Ca 0.000000 0.930093 0.250000 Ca 0.500000 0.569907 0.750000 Ca 0.500000 0.430093 0.250000 Ca 0.500000 0.858651 0.954931 Sn 0.500000 0.141349 0.045069 Sn 0.500000 0.141349 0....
1.033552
21.300178
23.444521
25.588864
59.213126
60.007371
60.801616
0.327162
[[ 0.02349465 -0.00512262 -0.01145361 0. 0. 0. ] [-0.00512262 0.01382704 -0.00184407 0. 0. 0. ] [-0.01145361 -0.00184407 0.01640705 0. 0. 0. ] [ 0. 0. 0. 0.05147178 0. 0. ] [ 0. 0. ...
[[ 80.11378946 37.70436128 60.16447491 0. 0. 0. ] [ 37.70436128 91.16762601 36.56786197 0. 0. 0. ] [ 60.16447491 36.56786197 107.05973289 0. 0. 0. ] [ 0. 0. 0. 19.42812276 0. 0. ] [ 0. 0. ...
[[107.05973289 36.56786197 60.16447491 0. 0. 0. ] [ 36.56786197 91.16762601 37.70436128 0. 0. 0. ] [ 60.16447491 37.70436128 80.11378946 0. 0. 0. ] [ 0. 0. 0. 15.40404927 0. 0. ] [ 0. 0. ...
mp-11959
CaSn2Rh
16
63
365.938685
Full Formula (Ca4 Sn8 Rh4) Reduced Formula: CaSn2Rh abc : 4.392792 10.954580 7.604522 angles: 90.000000 90.000000 90.000000 Sites (16) # SP a b c --- ---- --- -------- ------- 0 Ca 0 0.066282 0.75 1 Ca 0 0.933718 0.25 2 Ca 0.5 0.566282 0.75 3 Ca 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...
Ca4 Sn8 Rh4 1.0 4.392792 0.000000 0.000000 0.000000 10.954580 0.000000 0.000000 0.000000 7.604522 Ca Sn Rh 4 8 4 direct 0.000000 0.066282 0.750000 Ca 0.000000 0.933718 0.250000 Ca 0.500000 0.566282 0.750000 Ca 0.500000 0.433718 0.250000 Ca 0.500000 0.854783 0.953020 Sn 0.500000 0.145217 0.046980 Sn 0.500000 0.145217 0....
1.123057
28.921706
32.063772
35.205838
64.882759
66.071842
67.260925
0.291142
[[ 0.02273982 -0.00445131 -0.01234731 0. 0. 0. ] [-0.00445131 0.01215943 -0.00094919 0. 0. 0. ] [-0.01234731 -0.00094919 0.0160088 0. 0. 0. ] [ 0. 0. 0. 0.03490306 0. 0. ] [ 0. 0. ...
[[ 90.93669173 38.9454399 72.44702625 0. 0. 0. ] [ 38.9454399 99.30230458 35.92576876 0. 0. 0. ] [ 72.44702625 35.92576876 120.47285886 0. 0. 0. ] [ 0. 0. 0. 28.65078184 0. 0. ] [ 0. 0. ...
[[120.47285886 35.92576876 72.44702625 0. 0. 0. ] [ 35.92576876 99.30230458 38.9454399 0. 0. 0. ] [ 72.44702625 38.9454399 90.93669173 0. 0. 0. ] [ 0. 0. 0. 33.91267308 0. 0. ] [ 0. 0. ...
mp-11977
LiSnAu
6
194
120.294737
Full Formula (Li2 Sn2 Au2) Reduced Formula: LiSnAu abc : 4.757735 4.757735 6.136425 angles: 90.000000 90.000000 119.999991 Sites (6) # SP a b c --- ---- -------- -------- ---- 0 Li 0 0 0 1 Li 0 0 0.5 2 Sn 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...
Li2 Sn2 Au2 1.0 4.757735 0.000000 0.000000 -2.378867 4.120320 0.000000 0.000000 0.000000 6.136425 Li Sn Au 2 2 2 direct 0.000000 0.000000 0.000000 Li 0.000000 0.000000 0.500000 Li 0.666667 0.333333 0.250000 Sn 0.333333 0.666667 0.750000 Sn 0.333333 0.666667 0.250000 Au 0.666667 0.333333 0.750000 Au
2.798148
12.283235
15.640276
18.997317
59.153577
61.079647
63.005717
0.382037
[[ 1.57399188e-02 -9.50569283e-03 -1.69229710e-03 0.00000000e+00 0.00000000e+00 -4.04044920e-05] [-9.50569283e-03 1.48605066e-02 -1.45679318e-03 0.00000000e+00 0.00000000e+00 1.05538741e-04] [-1.69229710e-03 -1.45679318e-03 1.16142892e-02 0.00000000e+00 0.00000000e+00 -1.28833710e-04] [ 0.00000000e+00...
[[ 1.10384932e+02 7.30843724e+01 2.52510430e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.30843724e+01 1.16518909e+02 2.52631113e+01 0.00000000e+00 0.00000000e+00 -8.80433483e-02] [ 2.52510430e+01 2.52631113e+01 9.29505558e+01 0.00000000e+00 0.00000000e+00 1.49339637e-01] [ 0.00000000e+00...
[[ 1.10384932e+02 7.30843724e+01 2.52510430e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.30843724e+01 1.16518909e+02 2.52631113e+01 0.00000000e+00 0.00000000e+00 -8.80433483e-02] [ 2.52510430e+01 2.52631113e+01 9.29505558e+01 0.00000000e+00 0.00000000e+00 1.49339637e-01] [ 0.00000000e+00...
mp-12083
CrIr3
4
221
55.977504
Full Formula (Cr1 Ir3) Reduced Formula: CrIr3 abc : 3.825350 3.825350 3.825350 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Cr 0 0 0 1 Ir 0 0.5 0.5 2 Ir 0.5 0.5 0 3 Ir 0.5 0 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Cr1 Ir3 1.0 3.825350 0.000000 0.000000 0.000000 3.825350 0.000000 0.000000 0.000000 3.825350 Cr Ir 1 3 direct 0.000000 0.000000 0.000000 Cr 0.000000 0.500000 0.500000 Ir 0.500000 0.500000 0.000000 Ir 0.500000 0.000000 0.500000 Ir
0.279616
208.148218
213.968385
219.788552
307.183535
307.183535
307.183535
0.217352
[[ 0.0024362 -0.00067554 -0.00067554 0. 0. 0. ] [-0.00067554 0.0024362 -0.00067554 0. 0. 0. ] [-0.00067554 -0.00067554 0.00243621 0. 0. 0. ] [ 0. 0. 0. 0.00385813 0. 0. ] [ 0. 0. ...
[[521.42660888 200.06264417 200.06233131 0. 0. 0. ] [200.06264417 521.4262186 200.06201299 0. 0. 0. ] [200.06233131 200.06201299 521.42501261 0. 0. 0. ] [ 0. 0. 0. 259.19314676 0. 0. ] [ 0. 0. ...
[[521.42660888 200.06264417 200.06233131 0. 0. 0. ] [200.06264417 521.4262186 200.06201299 0. 0. 0. ] [200.06233131 200.06201299 521.42501261 0. 0. 0. ] [ 0. 0. 0. 259.19314676 0. 0. ] [ 0. 0. ...
mp-12086
Cu3Pt
4
221
52.02937
Full Formula (Cu3 Pt1) Reduced Formula: Cu3Pt abc : 3.733214 3.733214 3.733214 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Cu 0 0.5 0.5 1 Cu 0.5 0.5 0 2 Cu 0.5 0 0.5 3 Pt 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Cu3 Pt1 1.0 3.733214 0.000000 0.000000 0.000000 3.733214 0.000000 0.000000 0.000000 3.733214 Cu Pt 3 1 direct 0.000000 0.500000 0.500000 Cu 0.500000 0.500000 0.000000 Cu 0.500000 0.000000 0.500000 Cu 0.000000 0.000000 0.000000 Pt
1.516792
44.959838
51.778816
58.597794
159.303927
159.31264
159.321353
0.353378
[[ 0.01264832 -0.00532337 -0.00532332 0. 0. 0. ] [-0.00532337 0.01309209 -0.00563063 0. 0. 0. ] [-0.00532332 -0.00563063 0.01309155 0. 0. 0. ] [ 0. 0. 0. 0.01257716 0. 0. ] [ 0. 0. ...
[[197.93340455 141.21805534 141.22167529 0. 0. 0. ] [141.21805534 194.47120313 141.06392201 0. 0. 0. ] [141.22167529 141.06392201 194.48026259 0. 0. 0. ] [ 0. 0. 0. 79.50923461 0. 0. ] [ 0. 0. ...
[[197.93340455 141.21805534 141.22167529 0. 0. 0. ] [141.21805534 194.47120313 141.06392201 0. 0. 0. ] [141.22167529 141.06392201 194.48026259 0. 0. 0. ] [ 0. 0. 0. 79.50923461 0. 0. ] [ 0. 0. ...
mp-12104
NbSi2
9
181
133.220467
Full Formula (Nb3 Si6) Reduced Formula: NbSi2 abc : 4.819268 4.819268 6.623357 angles: 90.000000 90.000000 120.000003 Sites (9) # SP a b c --- ---- -------- -------- -------- 0 Nb 0 0.5 0.333333 1 Nb 0.5 0.5 0.666667 2 Nb 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...
Nb3 Si6 1.0 4.819268 0.000000 0.000000 -2.409634 4.173608 0.000000 0.000000 0.000000 6.623357 Nb Si 3 6 direct 0.000000 0.500000 0.333333 Nb 0.500000 0.500000 0.666667 Nb 0.500000 0.000000 0.000000 Nb 0.841047 0.682093 0.000000 Si 0.158953 0.841047 0.666667 Si 0.682093 0.841047 0.333333 Si 0.158953 0.317907 0.000000 Si...
0.052886
139.791681
140.355595
140.919508
173.489378
174.577734
175.66609
0.182974
[[ 3.08489103e-03 -5.15840065e-04 -4.58111633e-04 0.00000000e+00 0.00000000e+00 -1.18242989e-07] [-5.15840065e-04 3.08938077e-03 -4.57441489e-04 0.00000000e+00 0.00000000e+00 -1.18070018e-07] [-4.58111633e-04 -4.57441489e-04 2.45255623e-03 0.00000000e+00 0.00000000e+00 6.33028192e-07] [ 0.00000000e+00...
[[ 3.47346588e+02 6.95240325e+01 7.78480377e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.95240325e+01 3.46798533e+02 7.76699033e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.78480377e+01 7.76699033e+01 4.36765746e+02 0.00000000e+00 0.00000000e+00 -3.53102133e-02] [ 0.00000000e+00...
[[ 3.47346588e+02 6.95240325e+01 7.78480377e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.95240325e+01 3.46798533e+02 7.76699033e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.78480377e+01 7.76699033e+01 4.36765746e+02 0.00000000e+00 0.00000000e+00 -3.53102133e-02] [ 0.00000000e+00...
mp-12107
TiPt3
4
221
61.740914
Full Formula (Ti1 Pt3) Reduced Formula: TiPt3 abc : 3.952371 3.952371 3.952371 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Ti 0 0 0 1 Pt 0.5 0.5 0 2 Pt 0.5 0 0.5 3 Pt 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 Pt3 1.0 3.952371 0.000000 0.000000 0.000000 3.952371 0.000000 0.000000 0.000000 3.952371 Ti Pt 1 3 direct 0.000000 0.000000 0.000000 Ti 0.500000 0.500000 0.000000 Pt 0.500000 0.000000 0.500000 Pt 0.000000 0.500000 0.500000 Pt
0.317293
109.802947
113.286918
116.770888
237.057095
237.057095
237.057095
0.293888
[[ 0.00445909 -0.00152647 -0.00152649 0. 0. 0. ] [-0.00152647 0.00445909 -0.00152649 0. 0. 0. ] [-0.00152649 -0.00152649 0.00445911 0. 0. 0. ] [ 0. 0. 0. 0.00719793 0. 0. ] [ 0. 0. ...
[[348.43639849 181.36746327 181.36796521 0. 0. 0. ] [181.36746327 348.43578736 181.36762708 0. 0. 0. ] [181.36796521 181.36762708 348.43556194 0. 0. 0. ] [ 0. 0. 0. 138.92874207 0. 0. ] [ 0. 0. ...
[[348.43639849 181.36746327 181.36796521 0. 0. 0. ] [181.36746327 348.43578736 181.36762708 0. 0. 0. ] [181.36796521 181.36762708 348.43556194 0. 0. 0. ] [ 0. 0. 0. 138.92874207 0. 0. ] [ 0. 0. ...
mp-12108
VPt2
6
71
88.63305
Full Formula (V2 Pt4) Reduced Formula: VPt2 abc : 2.749738 3.821815 8.434021 angles: 90.000000 90.000000 90.000000 Sites (6) # SP a b c --- ---- --- --- -------- 0 V 0 0 0 1 V 0.5 0.5 0.5 2 Pt 0.5 0.5 0.160373 3 Pt 0.5 0.5 0.839627 4 Pt 0 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
V2 Pt4 1.0 2.749738 0.000000 0.000000 0.000000 3.821815 0.000000 0.000000 0.000000 8.434021 V Pt 2 4 direct 0.000000 0.000000 0.000000 V 0.500000 0.500000 0.500000 V 0.500000 0.500000 0.160373 Pt 0.500000 0.500000 0.839627 Pt 0.000000 0.000000 0.660373 Pt 0.000000 0.000000 0.339627 Pt
0.719687
106.481429
114.116956
121.752484
246.043091
246.364335
246.685578
0.299375
[[ 5.25892940e-03 -2.54029541e-03 -1.55285231e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.54029541e-03 4.06723743e-03 1.73050851e-05 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.55285231e-03 1.73050851e-05 2.88984715e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00...
[[350.94406976 218.39415088 187.27114337 0. 0. 0. ] [218.39415088 381.78110657 115.06736856 0. 0. 0. ] [187.27114337 115.06736856 445.97970366 0. 0. 0. ] [ 0. 0. 0. 81.74015197 0. 0. ] [ 0. 0. ...
[[445.97970366 187.27114337 115.06736856 0. 0. 0. ] [187.27114337 350.94406976 218.39415088 0. 0. 0. ] [115.06736856 218.39415088 381.78110657 0. 0. 0. ] [ 0. 0. 0. 154.73256865 0. 0. ] [ 0. 0. ...
mp-1211
ScCd
2
221
44.637115
Full Formula (Sc1 Cd1) Reduced Formula: ScCd abc : 3.547306 3.547306 3.547306 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Sc 0.5 0.5 0.5 1 Cd 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Sc1 Cd1 1.0 3.547306 0.000000 0.000000 0.000000 3.547306 0.000000 0.000000 0.000000 3.547306 Sc Cd 1 1 direct 0.500000 0.500000 0.500000 Sc 0.000000 0.000000 0.000000 Cd
3.609893
22.306261
30.358582
38.410903
67.041581
67.041581
67.041581
0.303278
[[ 0.030121 -0.01257451 -0.01257447 0. 0. 0. ] [-0.01257451 0.03012095 -0.01257446 0. 0. 0. ] [-0.01257447 -0.01257446 0.03012106 0. 0. 0. ] [ 0. 0. 0. 0.01779016 0. 0. ] [ 0. 0. ...
[[82.65608633 59.23447846 59.2342632 0. 0. 0. ] [59.23447846 82.65623869 59.23431873 0. 0. 0. ] [59.2342632 59.23431873 82.65578164 0. 0. 0. ] [ 0. 0. 0. 56.21085185 0. 0. ] [ 0. 0. ...
[[82.65608633 59.23447846 59.2342632 0. 0. 0. ] [59.23447846 82.65623869 59.23431873 0. 0. 0. ] [59.2342632 59.23431873 82.65578164 0. 0. 0. ] [ 0. 0. 0. 56.21085185 0. 0. ] [ 0. 0. ...
mp-12137
Ca(ZnSi)2
10
139
183.826593
Full Formula (Ca2 Zn4 Si4) Reduced Formula: Ca(ZnSi)2 abc : 4.243852 4.243852 10.206758 angles: 90.000000 90.000000 90.000000 Sites (10) # SP a b c --- ---- --- --- -------- 0 Ca 0 0 0 1 Ca 0.5 0.5 0.5 2 Zn 0 0.5 0.75 3 Zn 0.5 0 0.75 4 Zn 0....
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca2 Zn4 Si4 1.0 4.243852 0.000000 0.000000 0.000000 4.243852 0.000000 0.000000 0.000000 10.206758 Ca Zn Si 2 4 4 direct 0.000000 0.000000 0.000000 Ca 0.500000 0.500000 0.500000 Ca 0.000000 0.500000 0.750000 Zn 0.500000 0.000000 0.750000 Zn 0.500000 0.000000 0.250000 Zn 0.000000 0.500000 0.250000 Zn 0.500000 0.500000 0....
0.358092
34.840377
36.055517
37.270657
69.700428
70.025184
70.34994
0.280266
[[ 0.0106474 -0.00341687 -0.00197305 0. 0. 0. ] [-0.00341687 0.0106475 -0.00197307 0. 0. 0. ] [-0.00197305 -0.00197307 0.00777819 0. 0. 0. ] [ 0. 0. 0. 0.02537517 0. 0. ] [ 0. 0. ...
[[115.8136049 44.71120331 40.71952819 0. 0. 0. ] [ 44.71120331 115.81262397 40.7194756 0. 0. 0. ] [ 40.71952819 40.7194756 149.22281433 0. 0. 0. ] [ 0. 0. 0. 39.40860079 0. 0. ] [ 0. 0. ...
[[115.8136049 44.71120331 40.71952819 0. 0. 0. ] [ 44.71120331 115.81262397 40.7194756 0. 0. 0. ] [ 40.71952819 40.7194756 149.22281433 0. 0. 0. ] [ 0. 0. 0. 39.40860079 0. 0. ] [ 0. 0. ...
mp-12177
Te2O5
14
4
209.931976
Full Formula (Te4 O10) Reduced Formula: Te2O5 abc : 5.510033 4.792554 8.150927 angles: 90.000000 102.753923 90.000000 Sites (14) # SP a b c --- ---- -------- -------- -------- 0 Te 0.870332 0.113835 0.627408 1 Te 0.129668 0.613835 0.372592 2 Te 0.743561 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Te4 O10 1.0 5.373193 0.000000 -1.220354 0.000000 4.792554 0.000000 0.005970 0.000000 8.150925 Te O 4 10 direct 0.870332 0.113835 0.627408 Te 0.129668 0.613835 0.372592 Te 0.743561 0.508826 0.989898 Te 0.256439 0.008826 0.010102 Te 0.120641 0.956937 0.488103 O 0.879359 0.456937 0.511897 O 0.327326 0.828431 0.221748 O 0....
2.915
30.938
38.512
46.087
36.252
44.713
53.174
0.165
[[ 1.72321256e-02 -6.44206219e-04 6.01544480e-05 -1.87277890e-08 -1.02958952e-02 2.15395889e-08] [-6.44206219e-04 1.16909236e-02 -4.02392253e-03 2.01516929e-08 -2.28854175e-03 -2.31772785e-08] [ 6.01544480e-05 -4.02392253e-03 7.87734022e-03 -4.77466085e-08 -2.20538910e-03 5.49153089e-08] [-1.87277890e-08...
[[ 6.59581954e+01 8.72401878e+00 7.52666067e+00 2.39172612e-05 1.27655342e+01 -5.43206354e-06] [ 8.72401878e+00 1.07254000e+02 5.70234812e+01 0.00000000e+00 8.22365688e+00 0.00000000e+00] [ 7.52666067e+00 5.70234812e+01 1.58805483e+02 4.63665364e-04 9.95720476e+00 -1.05307196e-04] [ 2.39172612e-05...
[[ 1.39649e+02 5.11020e+01 1.23135e+01 0.00000e+00 -3.16720e+01 5.00000e-04] [ 5.11020e+01 1.07254e+02 1.46455e+01 0.00000e+00 -1.78485e+01 0.00000e+00] [ 1.23135e+01 1.46455e+01 7.55410e+01 0.00000e+00 -8.87450e+00 0.00000e+00] [ 0.00000e+00 0.00000e+00 0.00000e+00 3.60860e+01 0.00000e+00 -2...
mp-122
Ba
2
229
127.431561
Full Formula (Ba2) Reduced Formula: Ba abc : 5.032213 5.032213 5.032213 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Ba 0 0 0 1 Ba 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...
Ba2 1.0 5.032213 0.000000 0.000000 0.000000 5.032213 0.000000 0.000000 0.000000 5.032213 Ba 2 direct 0.000000 0.000000 0.000000 Ba 0.500000 0.500000 0.500000 Ba
3.05147
4.381892
5.719013
7.056135
8.856823
8.856823
8.856823
0.234325
[[ 0.15363004 -0.05799762 -0.05799677 0. 0. 0. ] [-0.05799762 0.15363123 -0.05799802 0. 0. 0. ] [-0.05799677 -0.05799802 0.15363084 0. 0. 0. ] [ 0. 0. 0. 0.09818245 0. 0. ] [ 0. 0. ...
[[12.00702495 7.28174678 7.28171157 0. 0. 0. ] [ 7.28174678 12.00700242 7.28174153 0. 0. 0. ] [ 7.28171157 7.28174153 12.00697894 0. 0. 0. ] [ 0. 0. 0. 10.18511959 0. 0. ] [ 0. 0. ...
[[12.00702495 7.28174678 7.28171157 0. 0. 0. ] [ 7.28174678 12.00700242 7.28174153 0. 0. 0. ] [ 7.28171157 7.28174153 12.00697894 0. 0. 0. ] [ 0. 0. 0. 10.18511959 0. 0. ] [ 0. 0. ...
mp-1220
Be5Au
24
216
229.445421
Full Formula (Be20 Au4) Reduced Formula: Be5Au abc : 6.121997 6.121997 6.121997 angles: 90.000000 90.000000 90.000000 Sites (24) # SP a b c --- ---- -------- -------- -------- 0 Be 0.124639 0.624639 0.875361 1 Be 0.75 0.25 0.25 2 Be 0.124639 0.8...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Be20 Au4 1.0 6.121997 0.000000 0.000000 0.000000 6.121997 0.000000 0.000000 0.000000 6.121997 Be Au 20 4 direct 0.124639 0.624639 0.875361 Be 0.750000 0.250000 0.250000 Be 0.124639 0.875361 0.624639 Be 0.375361 0.624639 0.624639 Be 0.375361 0.875361 0.875361 Be 0.124639 0.124639 0.375361 Be 0.750000 0.750000 0.750000 B...
0.024432
119.557578
119.84968
120.141781
137.578071
137.578071
137.578071
0.162448
[[ 0.00336091 -0.00046902 -0.00046904 0. 0. 0. ] [-0.00046902 0.00336096 -0.00046904 0. 0. 0. ] [-0.00046904 -0.00046904 0.00336092 0. 0. 0. ] [ 0. 0. 0. 0.00883368 0. 0. ] [ 0. 0. ...
[[311.64553331 50.54409914 50.54573488 0. 0. 0. ] [ 50.54409914 311.64099966 50.54535889 0. 0. 0. ] [ 50.54573488 50.54535889 311.64571725 0. 0. 0. ] [ 0. 0. 0. 113.20312959 0. 0. ] [ 0. 0. ...
[[311.64553331 50.54409914 50.54573488 0. 0. 0. ] [ 50.54409914 311.64099966 50.54535889 0. 0. 0. ] [ 50.54573488 50.54535889 311.64571725 0. 0. 0. ] [ 0. 0. 0. 113.20312959 0. 0. ] [ 0. 0. ...
mp-1222
CrSi2
9
180
107.074577
Full Formula (Cr3 Si6) Reduced Formula: CrSi2 abc : 4.407431 4.407431 6.364799 angles: 90.000000 90.000000 119.999996 Sites (9) # SP a b c --- ---- -------- -------- -------- 0 Cr 0.5 0 0.5 1 Cr 0 0.5 0.166667 2 Cr 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...
Cr3 Si6 1.0 4.407431 0.000000 0.000000 -2.203715 3.816947 0.000000 0.000000 0.000000 6.364799 Cr Si 3 6 direct 0.500000 0.000000 0.500000 Cr 0.000000 0.500000 0.166667 Cr 0.500000 0.500000 0.833333 Cr 0.166164 0.833836 0.833333 Si 0.332326 0.166164 0.166667 Si 0.833836 0.667674 0.500000 Si 0.833836 0.166164 0.833333 Si...
0.022481
155.990897
156.30849
156.626083
195.328388
195.535564
195.742741
0.184402
[[ 2.68657774e-03 -2.85750412e-04 -6.09786954e-04 0.00000000e+00 0.00000000e+00 -1.87170835e-06] [-2.85750412e-04 2.68047104e-03 -6.14686129e-04 0.00000000e+00 0.00000000e+00 -1.80488221e-06] [-6.09786954e-04 -6.14686129e-04 2.77298175e-03 0.00000000e+00 0.00000000e+00 -1.57612662e-06] [ 0.00000000e+00...
[[4.02763892e+02 6.66345138e+01 1.03339934e+02 0.00000000e+00 0.00000000e+00 1.73336737e-01] [6.66345138e+01 4.04073081e+02 1.04223998e+02 0.00000000e+00 0.00000000e+00 1.70210008e-01] [1.03339934e+02 1.04223998e+02 4.06450803e+02 0.00000000e+00 0.00000000e+00 1.70854760e-01] [0.00000000e+00 0.00000000e+00 0.0...
[[4.02763892e+02 6.66345138e+01 1.03339934e+02 0.00000000e+00 0.00000000e+00 1.73336737e-01] [6.66345138e+01 4.04073081e+02 1.04223998e+02 0.00000000e+00 0.00000000e+00 1.70210008e-01] [1.03339934e+02 1.04223998e+02 4.06450803e+02 0.00000000e+00 0.00000000e+00 1.70854760e-01] [0.00000000e+00 0.00000000e+00 0.0...
mp-1224
HgO
8
62
146.183553
Full Formula (Hg4 O4) Reduced Formula: HgO abc : 5.806399 6.738964 3.735928 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- -------- -------- 0 Hg 0.75 0.383993 0.743091 1 Hg 0.25 0.116007 0.243091 2 Hg 0.25 0.616007 0.256909 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...
Hg4 O4 1.0 5.806399 0.000000 0.000000 0.000000 6.738964 0.000000 0.000000 0.000000 3.735928 Hg O 4 4 direct 0.750000 0.383993 0.743091 Hg 0.250000 0.116007 0.243091 Hg 0.250000 0.616007 0.256909 Hg 0.750000 0.883993 0.756909 Hg 0.750000 0.136945 0.068517 O 0.250000 0.363055 0.568517 O 0.250000 0.863055 0.931483 O 0.750...
2.423
8.438
10.124
11.81
19.751
23.943
28.136
0.315
[[ 0.05272855 -0.00687668 -0.01634883 0. 0. 0. ] [-0.00687668 0.01227198 -0.00464243 0. 0. 0. ] [-0.01634883 -0.00464243 0.04136597 0. 0. 0. ] [ 0. 0. 0. 0.19022256 0. 0. ] [ 0. 0. ...
[[25.12 18.6225 12.018 0. 0. 0. ] [18.6225 98.905 18.46 0. 0. 0. ] [12.018 18.46 30.996 0. 0. 0. ] [ 0. 0. 0. 5.257 0. 0. ] [ 0. 0. 0. 0. 7.61 0. ] [ 0. 0. 0. 0. 0. 10.877 ]]
[[25.12 18.6225 12.018 0. 0. 0. ] [18.6225 98.905 18.46 0. 0. 0. ] [12.018 18.46 30.996 0. 0. 0. ] [ 0. 0. 0. 5.257 0. 0. ] [ 0. 0. 0. 0. 7.61 0. ] [ 0. 0. 0. 0. 0. 10.877 ]]
mp-1232
Mo3Pt
8
223
126.714361
Full Formula (Mo6 Pt2) Reduced Formula: Mo3Pt abc : 5.022754 5.022754 5.022754 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- ---- ---- 0 Mo 0.25 0 0.5 1 Mo 0.75 0 0.5 2 Mo 0 0.5 0.25 3 Mo 0 0.5 0.75 4 Mo 0.5 ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Mo6 Pt2 1.0 5.022754 0.000000 0.000000 0.000000 5.022754 0.000000 0.000000 0.000000 5.022754 Mo Pt 6 2 direct 0.250000 0.000000 0.500000 Mo 0.750000 0.000000 0.500000 Mo 0.000000 0.500000 0.250000 Mo 0.000000 0.500000 0.750000 Mo 0.500000 0.750000 0.000000 Mo 0.500000 0.250000 0.000000 Mo 0.000000 0.000000 0.000000 Pt ...
1.715661
72.175541
84.558418
96.941294
266.029102
266.029102
266.029102
0.356298
[[ 0.00245688 -0.00060194 -0.00060194 0. 0. 0. ] [-0.00060194 0.00245688 -0.00060194 0. 0. 0. ] [-0.00060194 -0.00060194 0.00245688 0. 0. 0. ] [ 0. 0. 0. 0.01901354 0. 0. ] [ 0. 0. ...
[[483.9783249 157.05490461 157.05444682 0. 0. 0. ] [157.05490461 483.9776427 157.05478862 0. 0. 0. ] [157.05444682 157.05478862 483.97766582 0. 0. 0. ] [ 0. 0. 0. 52.59410765 0. 0. ] [ 0. 0. ...
[[483.9783249 157.05490461 157.05444682 0. 0. 0. ] [157.05490461 483.9776427 157.05478862 0. 0. 0. ] [157.05444682 157.05478862 483.97766582 0. 0. 0. ] [ 0. 0. 0. 52.59410765 0. 0. ] [ 0. 0. ...
mp-1235
TiIr
2
123
30.272073
Full Formula (Ti1 Ir1) Reduced Formula: TiIr abc : 2.943694 2.943694 3.493469 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 Ti 0.5 0.5 0.5 1 Ir 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ti1 Ir1 1.0 2.943694 0.000000 0.000000 0.000000 2.943694 0.000000 0.000000 0.000000 3.493469 Ti Ir 1 1 direct 0.500000 0.500000 0.500000 Ti 0.000000 0.000000 0.000000 Ir
0.17989
79.250894
80.676489
82.102085
228.356755
228.357481
228.358207
0.341966
[[ 0.00369456 -0.00074588 -0.00149423 0. 0. 0. ] [-0.00074588 0.00369456 -0.00149423 0. 0. 0. ] [-0.00149423 -0.00149423 0.00445867 0. 0. 0. ] [ 0. 0. 0. 0.0133546 0. 0. ] [ 0. 0. ...
[[369.38556252 144.18252612 172.11147182 0. 0. 0. ] [144.18252612 369.38576058 172.11173744 0. 0. 0. ] [172.11147182 172.11173744 339.64107127 0. 0. 0. ] [ 0. 0. 0. 74.880555 0. 0. ] [ 0. 0. ...
[[369.38556252 144.18252612 172.11147182 0. 0. 0. ] [144.18252612 369.38576058 172.11173744 0. 0. 0. ] [172.11147182 172.11173744 339.64107127 0. 0. 0. ] [ 0. 0. 0. 74.880555 0. 0. ] [ 0. 0. ...
mp-12467
Ca5Sb3
16
193
500.190247
Full Formula (Ca10 Sb6) Reduced Formula: Ca5Sb3 abc : 9.089645 9.089646 6.990539 angles: 90.000000 90.000000 120.000001 Sites (16) # SP a b c --- ---- -------- -------- ---- 0 Ca 0.333333 0.666667 0 1 Ca 0.666667 0.333333 0.5 2 Ca 0.666667 0.333333 0 3 C...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ca10 Sb6 1.0 9.089645 0.000000 0.000000 -4.544823 7.871864 0.000000 0.000000 0.000000 6.990539 Ca Sb 10 6 direct 0.333333 0.666667 0.000000 Ca 0.666667 0.333333 0.500000 Ca 0.666667 0.333333 0.000000 Ca 0.333333 0.666667 0.500000 Ca 0.252188 0.000000 0.250000 Ca 0.252188 0.252188 0.750000 Ca 0.000000 0.747812 0.750000 ...
0.412051
24.875624
25.665256
26.454888
34.83457
36.482568
38.130567
0.215069
[[ 0.01250001 -0.00263192 -0.00337683 0. 0. 0. ] [-0.00263192 0.01240809 -0.00323591 0. 0. 0. ] [-0.00337683 -0.00323591 0.02228834 0. 0. 0. ] [ 0. 0. 0. 0.04763291 0. 0. ] [ 0. 0. ...
[[89.51060349 23.40942031 16.96012998 0. 0. 0. ] [23.40942031 89.8862738 16.59673527 0. 0. 0. ] [16.96012998 16.59673527 49.8456535 0. 0. 0. ] [ 0. 0. 0. 20.99388932 0. 0. ] [ 0. 0. ...
[[89.51060349 23.40942031 16.96012998 0. 0. 0. ] [23.40942031 89.8862738 16.59673527 0. 0. 0. ] [16.96012998 16.59673527 49.8456535 0. 0. 0. ] [ 0. 0. 0. 20.99388932 0. 0. ] [ 0. 0. ...
mp-1251
VRh
2
123
27.571155
Full Formula (V1 Rh1) Reduced Formula: VRh abc : 2.743912 2.743912 3.661969 angles: 90.000000 90.000000 90.000000 Sites (2) # SP a b c --- ---- --- --- --- 0 V 0.5 0.5 0.5 1 Rh 0 0 0
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
V1 Rh1 1.0 2.743912 0.000000 0.000000 0.000000 2.743912 0.000000 0.000000 0.000000 3.661969 V Rh 1 1 direct 0.500000 0.500000 0.500000 V 0.000000 0.000000 0.000000 Rh
0.923117
87.693756
95.78583
103.877905
233.005957
233.046987
233.088017
0.319255
[[ 0.00310376 -0.000331 -0.00130562 0. 0. 0. ] [-0.000331 0.00310377 -0.0013056 0. 0. 0. ] [-0.00130562 -0.0013056 0.00396866 0. 0. 0. ] [ 0. 0. 0. 0.00850208 0. 0. ] [ 0. 0. ...
[[406.84387045 115.70095584 171.90776125 0. 0. 0. ] [115.70095584 406.83981525 171.90456184 0. 0. 0. ] [171.90776125 171.90456184 365.08190461 0. 0. 0. ] [ 0. 0. 0. 117.61831458 0. 0. ] [ 0. 0. ...
[[406.84387045 115.70095584 171.90776125 0. 0. 0. ] [115.70095584 406.83981525 171.90456184 0. 0. 0. ] [171.90776125 171.90456184 365.08190461 0. 0. 0. ] [ 0. 0. 0. 117.61831458 0. 0. ] [ 0. 0. ...
mp-12546
TiCu3
8
59
104.559626
Full Formula (Ti2 Cu6) Reduced Formula: TiCu3 abc : 4.322836 4.437380 5.450906 angles: 90.000000 90.000000 90.000000 Sites (8) # SP a b c --- ---- ---- -------- -------- 0 Ti 0.75 0.339763 0.75 1 Ti 0.25 0.660237 0.25 2 Cu 0.25 0.167449 0.996231 3 Cu ...
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Ti2 Cu6 1.0 4.322836 0.000000 0.000000 0.000000 4.437380 0.000000 0.000000 0.000000 5.450906 Ti Cu 2 6 direct 0.750000 0.339763 0.750000 Ti 0.250000 0.660237 0.250000 Ti 0.250000 0.167449 0.996231 Cu 0.750000 0.832551 0.003769 Cu 0.750000 0.319463 0.250000 Cu 0.250000 0.680537 0.750000 Cu 0.750000 0.832551 0.496231 Cu ...
0.592973
48.468891
51.340933
54.212974
139.550768
139.580067
139.609365
0.336174
[[ 6.83311855e-03 -4.05997658e-03 -5.20167496e-04 0.00000000e+00 0.00000000e+00 -1.10455544e-06] [-4.05997658e-03 8.16217743e-03 -1.60243345e-03 0.00000000e+00 0.00000000e+00 -1.19356249e-06] [-5.20167496e-04 -1.60243345e-03 4.53570997e-03 0.00000000e+00 0.00000000e+00 -1.10665517e-06] [ 0.00000000e+00...
[[2.27139843e+02 1.26898109e+02 7.08812005e+01 0.00000000e+00 0.00000000e+00 2.67543167e-02] [1.26898109e+02 2.02542608e+02 8.61098600e+01 0.00000000e+00 0.00000000e+00 2.65549217e-02] [7.08812005e+01 8.61098600e+01 2.59023494e+02 0.00000000e+00 0.00000000e+00 2.60269600e-02] [0.00000000e+00 0.00000000e+00 0.0...
[[2.59023494e+02 7.08812005e+01 8.61098600e+01 2.60269600e-02 0.00000000e+00 0.00000000e+00] [7.08812005e+01 2.27139843e+02 1.26898109e+02 2.67543167e-02 0.00000000e+00 0.00000000e+00] [8.61098600e+01 1.26898109e+02 2.02542608e+02 2.65549217e-02 0.00000000e+00 0.00000000e+00] [2.60269600e-02 2.67543167e-02 2.6...
mp-12550
AlCuPt2
4
123
56.65469
Full Formula (Al1 Cu1 Pt2) Reduced Formula: AlCuPt2 abc : 4.002199 4.002199 3.537028 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Al 0 0 0 1 Cu 0.5 0.5 0 2 Pt 0 0.5 0.5 3 Pt 0.5 0 0.5
#\#CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving an...
Al1 Cu1 Pt2 1.0 4.002199 0.000000 0.000000 0.000000 4.002199 0.000000 0.000000 0.000000 3.537028 Al Cu Pt 1 1 2 direct 0.000000 0.000000 0.000000 Al 0.500000 0.500000 0.000000 Cu 0.000000 0.500000 0.500000 Pt 0.500000 0.000000 0.500000 Pt
0.547193
77.875311
82.126622
86.377934
195.852876
195.978282
196.103689
0.316151
[[ 0.00563346 -0.00099704 -0.0030436 0. 0. 0. ] [-0.00099704 0.00563344 -0.00304355 0. 0. 0. ] [-0.0030436 -0.00304355 0.00800736 0. 0. 0. ] [ 0. 0. 0. 0.01007292 0. 0. ] [ 0. 0. ...
[[290.67657239 139.85773435 163.64518923 0. 0. 0. ] [139.85773435 290.67579924 163.64412392 0. 0. 0. ] [163.64518923 163.64412392 249.28672943 0. 0. 0. ] [ 0. 0. 0. 99.2761212 0. 0. ] [ 0. 0. ...
[[290.67657239 139.85773435 163.64518923 0. 0. 0. ] [139.85773435 290.67579924 163.64412392 0. 0. 0. ] [163.64518923 163.64412392 249.28672943 0. 0. 0. ] [ 0. 0. 0. 99.2761212 0. 0. ] [ 0. 0. ...
mp-12552
AlNi3
4
221
45.4873
Full Formula (Al1 Ni3) Reduced Formula: AlNi3 abc : 3.569799 3.569799 3.569460 angles: 90.000000 90.000000 90.000000 Sites (4) # SP a b c --- ---- --- --- --- 0 Al 0 0 0 1 Ni 0.5 0.5 0 2 Ni 0 0.5 0.5 3 Ni 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...
Al1 Ni3 1.0 3.569799 0.000000 0.000000 0.000000 3.569799 0.000000 0.000000 0.000000 3.569460 Al Ni 1 3 direct 0.000000 0.000000 0.000000 Al 0.500000 0.500000 0.000000 Ni 0.000000 0.500000 0.500000 Ni 0.500000 0.000000 0.500000 Ni
1.495713
73.37584
84.350603
95.325365
179.503931
179.505901
179.507871
0.296866
[[ 0.00809491 -0.00313286 -0.00311929 0. 0. 0. ] [-0.00313286 0.00809502 -0.00312123 0. 0. 0. ] [-0.00311929 -0.00312123 0.00812773 0. 0. 0. ] [ 0. 0. 0. 0.00773877 0. 0. ] [ 0. 0. ...
[[239.33721554 150.29660176 149.57104066 0. 0. 0. ] [150.29660176 239.3849165 149.61054682 0. 0. 0. ] [149.57104066 149.61054682 237.89232431 0. 0. 0. ] [ 0. 0. 0. 129.21949296 0. 0. ] [ 0. 0. ...
[[239.33721554 150.29660176 149.57104066 0. 0. 0. ] [150.29660176 239.3849165 149.61054682 0. 0. 0. ] [149.57104066 149.61054682 237.89232431 0. 0. 0. ] [ 0. 0. 0. 129.21949296 0. 0. ] [ 0. 0. ...