Datasets:
CrystalReasoner
/
CrystalReasoner-MP

Dataset card Data Studio Files
xet
 Community
1
material_id
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structure
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energy_above_hull
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is_metal
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efermi
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description
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formula_pretty
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⌀
mp-1188817
P1 5.18360963 5.18360963 5.18360963 90 90 90 C 1 0.50000000 0.15141503 0.84858497 C 1 0.15141503 0.15141503 0.50000000 C 1 0.15141503 0.50000000 0.84858497 C 1 0.50000000 0.84858497 0.15141503 C 1 0.15141503 0.84858497 0.50000000 C 1 0.15141503 0.50000000 0.15141503 C 1 0.50000000 0.15141503 0.15141503 C 1 0.84858497 0...
0.765223
0.765223
false
0
true
7.550735
null
null
null
C crystallizes in the cubic Pm̅3m space group. There are two inequivalent C sites. In the first C site, C is bonded to four C atoms to form a mixture of corner and edge-sharing CC₄ tetrahedra. There are two shorter (1.48 Å) and two longer (1.57 Å) C-C bond lengths. In the second C site, C is bonded in a trigonal planar...
C
null
mp-1217756
P1 4.68865175 4.68865175 4.68865175 70.5288 70.5288 109.471 Ta 1 0.50000000 0.50000000 -0.00000000 Ta 1 0.50000000 -0.00000000 0.50000000 Ta 1 0.00000000 0.50000000 0.50000000 Ta 1 0.00000000 0.00000000 0.00000000
1.099143
1.099143
false
0
true
4.096297
null
null
null
Ta is alpha Po structured and crystallizes in the cubic Pm̅3m space group. Ta is bonded to six equivalent Ta atoms to form a mixture of corner and edge-sharing TaTa₆ octahedra. The corner-sharing octahedra are not tilted. All Ta-Ta bond lengths are 2.71 Å.
Ta
null
mp-1239193
P1 5.08671700 2.54802800 2.54802800 90 90 90 Rh 1 0.25000000 0.50000000 0.50000000 Rh 1 0.75000000 0.50000000 0.50000000
0.792506
0.792506
false
0
true
5.195012
null
null
null
Rh is alpha Po structured and crystallizes in the cubic Pm̅3m space group. Rh is bonded to six equivalent Rh atoms to form a mixture of corner and edge-sharing RhRh₆ octahedra. The corner-sharing octahedra are not tilted. All Rh-Rh bond lengths are 2.55 Å.
Rh
null
mp-133
P1 3.08334361 3.08334361 3.08334361 90 90 90 Sb 1 0.00000000 0.00000000 0.00000000
0.046442
0.046442
false
0
true
7.110442
56.82977294921875
32.021217346191406
0.327
Sb is alpha Po structured and crystallizes in the cubic Pm̅3m space group. Sb is bonded to six equivalent Sb atoms to form a mixture of corner and edge-sharing SbSb₆ octahedra. The corner-sharing octahedra are not tilted. All Sb-Sb bond lengths are 3.08 Å.
Sb
0.000016
mp-1525045
P1 3.02769421 3.02769421 3.02769293 91.7588 91.7588 91.7588 Hg 1 0.33333400 0.99999900 0.66666700
0.010814
0.010814
false
0
true
1.897986
null
null
null
Hg is alpha Po structured and crystallizes in the cubic Pm̅3m space group. Hg is bonded to six equivalent Hg atoms to form a mixture of corner and edge-sharing HgHg₆ octahedra. The corner-sharing octahedra are not tilted. All Hg-Hg bond lengths are 3.03 Å.
Hg
null
mp-53
P1 5.43361500 2.43853514 2.42469411 90 116.742 90.0016 P 1 0.25148686 0.98504291 0.75246939 P 1 0.75263614 0.98501109 0.25361861
0.143651
0.143651
false
0
true
10.09393
{"reuss": 98.196, "voigt": 98.196, "vrh": 98.196}
{"reuss": -113.094, "voigt": 24.624, "vrh": -44.235}
0.765
P is alpha Po structured and crystallizes in the orthorhombic Pmmm space group. P is bonded to six equivalent P atoms to form a mixture of corner and edge-sharing PP₆ octahedra. The corner-sharing octahedra are not tilted. There are a spread of P-P bond distances ranging from 2.42-2.44 Å.
P
null
mp-567597
P1 4.52638858 4.65841218 7.81041583 123.514 90 90 Bi 1 0.75000000 0.00100736 0.75111967 Bi 1 0.25000000 0.99899264 0.24888033 Bi 1 0.75000000 0.50264154 0.25126662 Bi 1 0.25000000 0.49735846 0.74873338
0.049545
0.049545
false
0
true
5.134078
64.38555908203125
30.750167846679688
0.34
Bi is alpha Po structured and crystallizes in the monoclinic P2₁/m space group. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Bi atoms to form a mixture of corner and edge-sharing BiBi₆ octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are a spread o...
Bi
0.000049
mp-568345
P1 3.37646167 3.37646223 7.55037944 102.92 102.92 90 Fe 1 0.41667517 0.91667517 0.83335135 Fe 1 0.58332483 0.08332483 0.16664865 Fe 1 0.08332483 0.58332483 0.16664865 Fe 1 0.75000000 0.25000000 0.50000000 Fe 1 0.91667517 0.41667517 0.83335135 Fe 1 0.25000000 0.75000000 0.50000000
0.761412
0.761412
false
0
true
4.429874
{"reuss": 137.541, "voigt": 137.541, "vrh": 137.541}
{"reuss": -137.916, "voigt": 47.531, "vrh": -45.192}
0.684
Fe is alpha Po structured and crystallizes in the cubic Pm̅3m space group. Fe is bonded to six equivalent Fe atoms to form a mixture of corner and edge-sharing FeFe₆ octahedra. The corner-sharing octahedra are not tilted. All Fe-Fe bond lengths are 2.39 Å.
Fe
null
mp-639747
P1 3.92064125 5.53791407 5.53892970 90.0045 90.017 90.021 Ba 1 0.00000000 0.00000100 0.99999900 Ba 1 -0.00000000 0.49999900 0.50000100
0.296069
0.296069
false
0
true
1.598227
null
null
null
Ba is alpha Po structured and crystallizes in the cubic Pm̅3m space group. Ba is bonded to six equivalent Ba atoms to form a mixture of corner and edge-sharing BaBa₆ octahedra. The corner-sharing octahedra are not tilted. All Ba-Ba bond lengths are 3.92 Å.
Ba
null
mp-639774
P1 3.86724546 5.42232164 5.39700683 90 89.9704 89.9922 Sr 1 0.99999911 -0.00000129 0.00000099 Sr 1 0.00000089 0.50000129 0.49999901
0.397054
0.397054
false
0
true
1.380442
null
null
null
Sr is alpha Po structured and crystallizes in the tetragonal P4/mmm space group. Sr is bonded to six equivalent Sr atoms to form a mixture of corner and edge-sharing SrSr₆ octahedra. The corner-sharing octahedra are not tilted. There are four shorter (3.83 Å) and two longer (3.87 Å) Sr-Sr bond lengths.
Sr
null
mp-689577
P1 7.02328911 7.02312767 7.02361181 89.9939 89.9939 90.0057 Na 1 0.49999955 0.49999983 0.50000026
1.083737
1.083737
false
0
true
-2.337084
null
null
null
Na is alpha Po structured and crystallizes in the cubic Pm̅3m space group. The structure is zero-dimensional and consists of one Na cluster. Na is bonded in a 1-coordinate geometry to atoms.
Na
null
mp-7755
P1 2.81056302 2.81056302 2.81056302 90 90 90 Se 1 -0.00000000 0.00000000 -0.00000000
0.254081
0.254081
false
0
true
5.191132
{"reuss": 70.526, "voigt": 70.526, "vrh": 70.526}
{"reuss": 3.868999999999999, "voigt": 6.081, "vrh": 4.975}
0.466
Se is alpha Po structured and crystallizes in the cubic Pm̅3m space group. Se is bonded to six equivalent Se atoms to form a mixture of corner and edge-sharing SeSe₆ octahedra. The corner-sharing octahedra are not tilted. All Se-Se bond lengths are 2.81 Å.
Se
null
mp-998866
P1 1.77689283 1.77689283 1.77689283 90 90 90 C 1 -0.00000000 -0.00000000 -0.00000000
2.756673
2.756673
false
0
true
10.44087
{"reuss": 355.313, "voigt": 355.313, "vrh": 355.313}
{"reuss": 470.447, "voigt": 470.475, "vrh": 470.461}
0.041
C is alpha Po structured and crystallizes in the cubic Pm̅3m space group. C is bonded to six equivalent C atoms to form a mixture of corner and edge-sharing CC₆ octahedra. The corner-sharing octahedra are not tilted. All C-C bond lengths are 1.78 Å.
C
null
mp-998881
P1 4.31044607 4.31044607 4.31042633 90 90 90 K 1 -0.00000000 0.00000000 -0.00000000
0.111975
0.111975
false
0
true
-0.097642
null
null
null
K is alpha Po structured and crystallizes in the cubic Pm̅3m space group. K is bonded to six equivalent K atoms to form a mixture of corner and edge-sharing KK₆ octahedra. The corner-sharing octahedra are not tilted. All K-K bond lengths are 4.31 Å.
K
null
mp-11334
P1 5.06227038 5.06227038 5.06227038 90 90 90 W 1 0.25000000 -0.00000000 0.50000000 W 1 0.75000000 -0.00000000 0.50000000 W 1 -0.00000000 0.50000000 0.25000100 W 1 -0.00000000 0.50000000 0.74999900 W 1 0.50000000 0.75000000 -0.00000000 W 1 0.50000000 0.25000000 -0.00000000 W 1 -0.00000000 -0.00000000 -0.00000000 W 1 0.5...
0.126866
0.126866
false
0
true
6.7274
{"reuss": 298.22, "voigt": 298.22, "vrh": 298.22}
{"reuss": 124.26, "voigt": 144.531, "vrh": 134.395}
0.304
W crystallizes in the cubic Pm̅3n space group. There are two inequivalent W sites. In the first W site, W is bonded in a 14-coordinate geometry to fourteen W atoms. There are a spread of W-W bond distances ranging from 2.53-3.10 Å. In the second W site, W is bonded to twelve equivalent W atoms to form a mixture of edge...
W
null
mp-1184657
P1 6.13615816 6.13615816 6.13615816 90 90 90 Hg 1 0.00000000 -0.00000000 0.00000000 Hg 1 0.50000100 0.25000000 0.00000000 Hg 1 0.50000100 0.75000100 0.00000000 Hg 1 0.00000000 0.50000100 0.25000000 Hg 1 0.25000000 0.00000000 0.50000100 Hg 1 0.75000100 -0.00000000 0.50000100 Hg 1 0.50000100 0.50000100 0.50000100 Hg 1 0....
0.016785
0.016785
false
0.5663
false
0.48958
2.1810531616210938
-0.6724973917007446
null
Hg crystallizes in the cubic Pm̅3n space group. The structure is one-dimensional and consists of two Hg clusters and three Hg ribbons oriented in the (0, 1, 0) direction. In each Hg cluster, Hg is bonded in a distorted cuboctahedral geometry to atoms. In each Hg ribbon, Hg is bonded in a linear geometry to two equival...
Hg
-0.022027
mp-1184808
P1 8.49038117 8.49038117 8.49038117 90 90 90 K 1 0.00000000 0.00000000 0.00000000 K 1 0.50000100 0.25000000 -0.00000000 K 1 0.50000100 0.75000000 -0.00000000 K 1 -0.00000000 0.50000100 0.25000000 K 1 0.25000000 -0.00000000 0.50000100 K 1 0.75000000 -0.00000000 0.50000100 K 1 0.50000100 0.50000100 0.50000100 K 1 -0.0000...
0.013478
0.013478
false
0
true
-0.015002
18.09624481201172
6.624859809875488
null
K crystallizes in the cubic Pm̅3n space group. There are two inequivalent K sites. In the first K site, K is bonded to twelve equivalent K atoms to form a mixture of edge and face-sharing KK₁₂ cuboctahedra. All K-K bond lengths are 4.75 Å. In the second K site, K is bonded in a distorted linear geometry to six K atoms....
K
0.00006
mp-1186040
P1 6.69668800 6.69668800 6.69668800 90 90 90 Na 1 0.00000000 0.00000000 0.00000000 Na 1 0.50000000 0.25000000 0.00000000 Na 1 0.50000000 0.75000000 0.00000000 Na 1 0.00000000 0.50000000 0.25000000 Na 1 0.25000000 0.00000000 0.50000000 Na 1 0.75000000 0.00000000 0.50000000 Na 1 0.50000000 0.50000000 0.50000000 Na 1 0.00...
0.023657
0.023657
false
0
true
0.304526
9.039506912231445
4.246508598327637
null
Na crystallizes in the cubic Pm̅3n space group. There are two inequivalent Na sites. In the first Na site, Na is bonded to twelve equivalent Na atoms to form a mixture of edge and face-sharing NaNa₁₂ cuboctahedra. All Na-Na bond lengths are 3.74 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six N...
Na
-0.000375
mp-17
P1 4.51219083 4.51219083 4.51219083 90 90 90 Cr 1 0.00000000 0.00000000 -0.00000000 Cr 1 0.50000000 0.50000000 0.50000000 Cr 1 0.25000000 0.00000000 0.50000000 Cr 1 0.75000000 0.00000000 0.50000000 Cr 1 0.00000000 0.50000000 0.25000000 Cr 1 0.00000000 0.50000000 0.75000000 Cr 1 0.50000000 0.75000000 -0.00000000 Cr 1 0....
0.357539
0.357539
false
0
true
6.695852
{"reuss": 252.155, "voigt": 252.155, "vrh": 252.155}
{"reuss": 110.367, "voigt": 121.922, "vrh": 116.144}
0.3
Cr crystallizes in the cubic Pm̅3n space group. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve equivalent Cr atoms to form a mixture of edge and face-sharing CrCr₁₂ cuboctahedra. All Cr-Cr bond lengths are 2.52 Å. In the second Cr site, Cr is bonded in a 14-coordinate geometry to four...
Cr
null
mp-21848
P1 4.29042243 4.29210131 4.29367170 90 90 90 F 1 -0.00000000 0.00000000 0.00000000 F 1 0.50000000 0.50000000 0.50000000 F 1 0.24992560 0.50000000 0.00000000 F 1 0.75007440 0.50000000 0.00000000 F 1 0.50000000 -0.00000000 0.24983203 F 1 0.50000000 0.00000000 0.75016797 F 1 -0.00000000 0.74972551 0.50000000 F 1 -0.000000...
0.779028
0.779028
false
0
true
-3.658692
{"reuss": 396.655, "voigt": 396.655, "vrh": 396.655}
{"reuss": -117.174, "voigt": -171.165, "vrh": -144.17}
0.707
F₂ is Indium-like structured and crystallizes in the cubic Pm̅3n space group. The structure is zero-dimensional and consists of eight F₂ clusters. F is bonded in a 1-coordinate geometry to atoms.
F2
null
mp-949028
P1 12.23420454 12.23420454 12.23420454 90 90 90 Sn 1 0.50000000 0.38302041 0.19169117 Sn 1 0.50000000 0.61697959 0.80830883 Sn 1 0.38302041 0.19169117 0.50000000 Sn 1 0.61697959 0.19169117 0.50000000 Sn 1 0.19169117 0.50000000 0.38302041 Sn 1 0.80830883 0.50000000 0.38302041 Sn 1 0.00000000 0.69169117 0.11697959 Sn 1 0...
0.041698
0.041698
false
0.4806
false
3.481673
{"reuss": 36.531, "voigt": 30.714, "vrh": 33.622}
{"reuss": -0.0, "voigt": 6.981, "vrh": 3.491}
0.45
Sn is Clathrate structured and crystallizes in the cubic Pm̅3n space group. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four Sn atoms to form corner-sharing SnSn₄ tetrahedra. There are a spread of Sn-Sn bond distances ranging from 2.83-2.86 Å. In the second Sn site, Sn is bonded to four...
Sn
null
mp-949029
P1 9.96463252 9.96463252 9.96463252 90 90 90 Cs 1 0.00000000 0.25000000 0.50000000 Cs 1 0.00000000 0.75000000 0.50000000 Cs 1 0.50000000 0.00000000 0.75000000 Cs 1 0.50000000 0.00000000 0.25000000 Cs 1 0.75000000 0.50000000 -0.00000000 Cs 1 0.25000000 0.50000000 -0.00000000 Cs 1 0.50000000 0.50000000 0.50000000 Cs 1 0....
0.032966
0.032966
false
0
true
0.392312
0.18621622025966644
0.05642925575375557
null
Cs crystallizes in the cubic Pm̅3n space group. There are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted linear geometry to six Cs atoms. There are two shorter (4.98 Å) and four longer (5.57 Å) Cs-Cs bond lengths. In the second Cs site, Cs is bonded to twelve equivalent Cs atoms to form a ...
Cs
-0.000022
mp-971662
P1 10.18046007 10.18046007 10.18046007 90 90 90 Si 1 0.00000000 0.88288043 0.30796247 Si 1 -0.00000000 0.11711957 0.69203753 Si 1 -0.00000000 0.11711957 0.30796247 Si 1 0.00000000 0.88288043 0.69203753 Si 1 0.30796247 0.00000000 0.88288043 Si 1 0.38288043 0.50000000 0.19203753 Si 1 0.69203753 0.00000000 0.11711957 Si 1...
0.09185
0.09185
false
1.4428
false
3.815734
{"reuss": 75.91, "voigt": 75.91, "vrh": 75.91}
{"reuss": 45.9, "voigt": 46.013, "vrh": 45.957}
0.248
Si is Clathrate structured and crystallizes in the cubic Pm̅3n space group. There are three inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi₄ tetrahedra. There are two shorter (2.36 Å) and two longer (2.38 Å) Si-Si bond lengths. In the second Si site, Si is bonded t...
Si
null
mp-974620
P1 9.12750748 9.12750748 9.12750748 90 90 90 Rb 1 0.00000000 0.00000000 0.00000000 Rb 1 0.50000000 0.25000100 0.00000000 Rb 1 0.50000000 0.75000100 0.00000000 Rb 1 0.00000000 0.50000000 0.25000100 Rb 1 0.25000100 0.00000000 0.50000000 Rb 1 0.75000100 0.00000000 0.50000000 Rb 1 0.50000000 0.50000000 0.50000000 Rb 1 0.00...
0.036397
0.036397
false
0
true
0.006989
0.5817469358444214
0.17660613358020782
null
Rb crystallizes in the cubic Pm̅3n space group. There are two inequivalent Rb sites. In the first Rb site, Rb is bonded to twelve equivalent Rb atoms to form a mixture of edge and face-sharing RbRb₁₂ cuboctahedra. All Rb-Rb bond lengths are 5.10 Å. In the second Rb site, Rb is bonded in a distorted linear geometry to s...
Rb
0
mp-1057818
P1 3.07005462 3.07005462 3.07005462 60 60 60 O 1 0.75000000 0.75000000 0.75000000 O 1 0.00000000 -0.00000000 0.00000000
1.880841
1.880841
false
0
true
1.133918
{"reuss": 120.896, "voigt": 120.896, "vrh": 120.896}
{"reuss": -59.23, "voigt": -1514.135, "vrh": -786.682}
-2.283
O₂ is diamond structured and crystallizes in the cubic Fd̅3m space group. O is bonded to four equivalent O atoms to form corner-sharing OO₄ tetrahedra. All O-O bond lengths are 1.88 Å.
O2
null
mp-1072089
P1 4.55007498 4.55003709 4.55003025 60.0002 60.0001 60 Co 1 0.74999794 0.75000036 0.75000042 Co 1 0.00000157 0.99999916 0.00000005 Co 1 0.87500078 0.37499949 0.37499978 Co 1 0.37499950 0.87500078 0.37499997 Co 1 0.37500020 0.37500002 0.87499933 Co 1 0.37500001 0.37500020 0.37500046
0.199326
0.199326
false
0
true
5.147775
null
null
null
Co crystallizes in the cubic Fd̅3m space group. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 16-coordinate geometry to sixteen Co atoms. There are twelve shorter (2.67 Å) and four longer (2.79 Å) Co-Co bond lengths. In the second Co site, Co is bonded to twelve Co atoms to form a mixture...
Co
null
mp-117
P1 4.64567349 4.64567292 4.64567271 60 60 60 Sn 1 0.87500000 0.87500000 0.87500000 Sn 1 0.12500000 0.12500000 0.12500000
0
0
true
0
true
4.906362
35.1776237487793
20.93691635131836
0.241
Sn is diamond structured and crystallizes in the cubic Fd̅3m space group. Sn is bonded to four equivalent Sn atoms to form corner-sharing SnSn₄ tetrahedra. All Sn-Sn bond lengths are 2.84 Å.
Sn
0.000043
mp-1197020
P1 10.88466058 10.88466058 10.88466058 60 60 60 Ge 1 0.75000000 0.75000000 0.75000000 Ge 1 0.00000000 0.00000000 0.00000000 Ge 1 0.09163031 0.63612356 0.63612356 Ge 1 0.63612356 0.09163031 0.63612356 Ge 1 0.63612356 0.63612356 0.09163031 Ge 1 0.63612356 0.63612356 0.63612356 Ge 1 0.65836969 0.11387644 0.11387644 Ge 1 0...
0.326884
0.326884
false
0
true
1.019978
null
null
null
Ge crystallizes in the cubic Fd̅3m space group. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ge atoms to form corner-sharing GeGe₄ tetrahedra. All Ge-Ge bond lengths are 3.04 Å. In the second Ge site, Ge is bonded to four Ge atoms to form distorted corner-sharing GeGe₄ tr...
Ge
null
mp-1198022
P1 10.78375667 10.78375667 10.78375667 60 60 60 Ge 1 0.12500000 0.12500000 0.12500000 Ge 1 0.87500000 0.87500000 0.87500000 Ge 1 0.78311894 0.78311894 0.15064318 Ge 1 0.78311894 0.15064318 0.78311894 Ge 1 0.15064318 0.78311894 0.78311894 Ge 1 0.78311894 0.78311894 0.78311894 Ge 1 0.21688106 0.21688106 0.84935682 Ge 1 0...
0.043253
0.043253
false
1.1428
false
0.788802
null
null
null
Ge is Clathrate-like structured and crystallizes in the cubic Fd̅3m space group. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ge atoms to form corner-sharing GeGe₄ tetrahedra. All Ge-Ge bond lengths are 2.43 Å. In the second Ge site, Ge is bonded to four Ge atoms to form ...
Ge
null
mp-1247117
P1 4.86348048 4.86348061 4.86348064 60 60 60 Pb 1 0.87500000 0.87500000 0.87500000 Pb 1 0.12500000 0.12500000 0.12500000
0.262424
0.262424
false
0
true
3.585686
null
null
null
Pb is diamond structured and crystallizes in the cubic Fd̅3m space group. Pb is bonded to four equivalent Pb atoms to form corner-sharing PbPb₄ tetrahedra. All Pb-Pb bond lengths are 2.98 Å.
Pb
null
mp-12771
P1 4.42021885 4.42021829 4.42021900 60 60 60 Se 1 0.87500000 0.87500000 0.87500000 Se 1 0.12500000 0.12500000 0.12500000
0.514121
0.514121
false
0
true
1.778944
{"reuss": 38.837, "voigt": 38.837, "vrh": 38.837}
{"reuss": -18.809, "voigt": -160.04, "vrh": -89.425}
5.452
Se is diamond structured and crystallizes in the cubic Fd̅3m space group. Se is bonded to four equivalent Se atoms to form corner-sharing SeSe₄ tetrahedra. All Se-Se bond lengths are 2.71 Å.
Se
null
mp-149
P1 3.84927840 3.84927941 3.84927800 60 60 60 Si 1 0.87500000 0.87500000 0.87500000 Si 1 0.12500000 0.12500000 0.12500000
0
0
true
0.6105
false
5.630198
89.02603912353516
56.20696258544922
0.215
Si is diamond structured and crystallizes in the cubic Fd̅3m space group. Si is bonded to four equivalent Si atoms to form corner-sharing SiSi₄ tetrahedra. All Si-Si bond lengths are 2.36 Å.
Si
0.000007
mp-16220
P1 10.37830198 10.37830198 10.37830198 60 60 60 Si 1 0.50000000 0.50000000 0.50000000 Si 1 0.75000000 0.75000000 0.75000000 Si 1 0.38925729 0.38925729 0.38925729 Si 1 0.41777186 0.86074271 0.86074271 Si 1 0.86074271 0.41777186 0.86074271 Si 1 0.86074271 0.86074271 0.41777186 Si 1 0.38925729 0.83222814 0.38925729 Si 1 0...
0.393193
0.393193
false
0.5334
false
4.123417
{"reuss": 61.244, "voigt": 61.244, "vrh": 61.244}
{"reuss": 36.915, "voigt": 37.425, "vrh": 37.17}
0.248
Si crystallizes in the cubic Fd̅3m space group. There are three inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four equivalent Si atoms. All Si-Si bond lengths are 2.82 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi₄ tetrahedra. All Si-Si bond...
Si
null
mp-32
P1 4.01272841 4.01272786 4.01272831 60 60 60 Ge 1 0.87500000 0.87500000 0.87500000 Ge 1 0.12500000 0.12500000 0.12500000
0
0
true
0
true
4.532439
51.515846252441406
37.02238464355469
0.191
Ge is diamond structured and crystallizes in the cubic Fd̅3m space group. Ge is bonded to four equivalent Ge atoms to form corner-sharing GeGe₄ tetrahedra. All Ge-Ge bond lengths are 2.46 Å.
Ge
0.000024
mp-66
P1 2.51782717 2.51782691 2.51782692 60 60 60 C 1 0.87500000 0.87500000 0.87500000 C 1 0.12500000 0.12500000 0.12500000
0.112265
0.112265
false
4.1145
false
9.732589
{"reuss": 435.156, "voigt": 435.156, "vrh": 435.156}
{"reuss": 517.677, "voigt": 522.224, "vrh": 519.951}
0.073
C is diamond structured and crystallizes in the cubic Fd̅3m space group. C is bonded to four equivalent C atoms to form corner-sharing CC₄ tetrahedra. All C-C bond lengths are 1.54 Å.
C
null
mp-10018
P1 4.02782990 4.02782923 4.02782982 60 60 60 Ac 1 -0.00000000 -0.00000000 0.00000000
0.021639
0.021639
false
0
true
6.200711
{"reuss": 23.574, "voigt": 23.574, "vrh": 23.574}
{"reuss": 12.319, "voigt": 14.133, "vrh": 13.226}
0.264
Ac is Copper structured and crystallizes in the cubic Fm̅3m space group. Ac is bonded to twelve equivalent Ac atoms to form a mixture of corner, edge, and face-sharing AcAc₁₂ cuboctahedra. All Ac-Ac bond lengths are 4.03 Å.
Ac
null
mp-1008669
P1 3.04618255 3.04618255 3.04618255 60 60 60 U 1 0.00000000 -0.00000000 -0.00000000
0.371577
0.371577
false
0
true
14.15188
{"reuss": 110.797, "voigt": 110.797, "vrh": 110.797}
{"reuss": 114.208, "voigt": 1.819, "vrh": 58.014}
0.277
U is Copper structured and crystallizes in the cubic Fm̅3m space group. U is bonded to twelve equivalent U atoms to form a mixture of corner, edge, and face-sharing UU₁₂ cuboctahedra. All U-U bond lengths are 3.05 Å.
U
null
mp-101
P1 2.72514009 2.72513899 2.72513948 60 60 60 Ir 1 0.00000000 -0.00000000 0.00000000
0
0
true
0
true
10.156575
350.83685302734375
162.9769287109375
0.248
Ir is Copper structured and crystallizes in the cubic Fm̅3m space group. Ir is bonded to twelve equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrIr₁₂ cuboctahedra. All Ir-Ir bond lengths are 2.73 Å.
Ir
0.000023
mp-10157
P1 4.79683247 4.79683215 4.79683285 60 60 60 K 1 -0.00000000 0.00000000 0.00000000
0.00693
0.00693
false
0
true
0.369664
35.40234375
11.632909774780273
0.345
K is Copper structured and crystallizes in the cubic Fm̅3m space group. K is bonded to twelve equivalent K atoms to form a mixture of corner, edge, and face-sharing KK₁₂ cuboctahedra. All K-K bond lengths are 4.80 Å.
K
0
mp-102
P1 2.48428880 2.48428890 2.48428809 60 60 60 Co 1 -0.00000000 0.00000000 -0.00000000
0
0
true
0
true
5.539863
212.40234375
111.513427734375
0.25
Co is Copper structured and crystallizes in the cubic Fm̅3m space group. Co is bonded to twelve equivalent Co atoms to form a mixture of corner, edge, and face-sharing CoCo₁₂ cuboctahedra. All Co-Co bond lengths are 2.48 Å.
Co
0.000055
mp-1022725
P1 3.38239070 3.38239070 3.38239070 60 60 60 Sn 1 -0.00000000 0.00000000 0.00000000
0.236772
0.236772
false
0
true
7.556707
39.202728271484375
1.7275441884994507
0.351
Sn is Copper structured and crystallizes in the cubic Fm̅3m space group. Sn is bonded to twelve equivalent Sn atoms to form a mixture of corner, edge, and face-sharing SnSn₁₂ cuboctahedra. All Sn-Sn bond lengths are 3.38 Å.
Sn
-0.016115
mp-1055940
P1 5.58378995 5.58378995 5.58378995 60 60 60 Cs 1 0.00000000 0.00000000 0.00000000
0.009248
0.009248
false
0
true
0.698275
null
null
null
Cs is Copper structured and crystallizes in the cubic Fm̅3m space group. Cs is bonded to twelve equivalent Cs atoms to form a mixture of corner, edge, and face-sharing CsCs₁₂ cuboctahedra. All Cs-Cs bond lengths are 5.58 Å.
Cs
0
mp-1056702
P1 3.17385727 3.17385727 3.17385727 60 60 60 Mg 1 0.00000000 0.00000000 0.00000000
0.03019
0.03019
false
0
true
2.514269
40.14448547363281
18.903417587280273
null
Mg is Copper structured and crystallizes in the cubic Fm̅3m space group. Mg is bonded to twelve equivalent Mg atoms to form a mixture of corner, edge, and face-sharing MgMg₁₂ cuboctahedra. All Mg-Mg bond lengths are 3.17 Å.
Mg
0.000076
mp-10630
P1 3.35344313 3.35344216 3.35344345 60 60 60 Sb 1 -0.00000000 -0.00000000 0.00000000
0.328351
0.328351
false
0
true
8.661333
{"reuss": 57.234, "voigt": 57.234, "vrh": 57.234}
{"reuss": -4.031, "voigt": -6.871, "vrh": -5.451}
0.549
Sb is Copper structured and crystallizes in the cubic Fm̅3m space group. Sb is bonded to twelve equivalent Sb atoms to form a mixture of corner, edge, and face-sharing SbSb₁₂ cuboctahedra. All Sb-Sb bond lengths are 3.35 Å.
Sb
null
mp-10660
P1 3.49031458 3.49031560 3.49031485 60 60 60 Tm 1 0.00000000 -0.00000000 0.00000000
0.057615
0.057615
false
0
true
3.085493
43.93153762817383
21.530635833740234
null
Tm is Copper structured and crystallizes in the cubic Fm̅3m space group. Tm is bonded to twelve equivalent Tm atoms to form a mixture of corner, edge, and face-sharing TmTm₁₂ cuboctahedra. All Tm-Tm bond lengths are 3.49 Å.
Tm
0.000027
mp-10679
P1 4.57167780 4.57167925 4.57167799 60 60 60 Ba 1 -0.00000000 0.00000000 -0.00000000
0.012999
0.012999
false
0
true
1.551616
13.716360092163086
6.952086448669434
null
Ba is Copper structured and crystallizes in the cubic Fm̅3m space group. Ba is bonded to twelve equivalent Ba atoms to form a mixture of corner, edge, and face-sharing BaBa₁₂ cuboctahedra. All Ba-Ba bond lengths are 4.57 Å.
Ba
-0.014116
mp-10740
P1 3.29147672 3.29147743 3.29147609 60 60 60 Pa 1 0.00000000 -0.00000000 0.00000000
0.029633
0.029633
false
0
true
13.151967
{"reuss": 94.772, "voigt": 94.772, "vrh": 94.772}
{"reuss": 38.85, "voigt": 61.417, "vrh": 50.133}
0.275
Pa is Copper structured and crystallizes in the cubic Fm̅3m space group. Pa is bonded to twelve equivalent Pa atoms to form a mixture of corner, edge, and face-sharing PaPa₁₂ cuboctahedra. All Pa-Pa bond lengths are 3.29 Å.
Pa
null
mp-10750
P1 3.54209641 6.14408159 6.14408079 109.538 90 90 Dy 1 0.00000000 0.25094835 0.74905165 Dy 1 -0.00000000 0.74905165 0.25094835 Dy 1 0.50000000 0.24921292 0.24921292 Dy 1 0.50000000 0.75078708 0.75078708
0.021323
0.021323
false
0
true
3.365664
43.66888427734375
21.420032501220703
0.239
Dy is Copper structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Dy atoms to form a mixture of corner, edge, and face-sharing DyDy₁₂ cuboctahedra. There are eight shorter (3.54 Å) and four longer (3.55 Å) Dy-Dy bond lengths....
Dy
0.000024
mp-10752
P1 3.50702747 3.50702819 3.50702869 60 60 60 Er 1 -0.00000000 0.00000000 0.00000000
0.066859
0.066859
false
0
true
3.209055
46.149688720703125
24.156944274902344
0.237
Er is Copper structured and crystallizes in the cubic Fm̅3m space group. Er is bonded to twelve equivalent Er atoms to form a mixture of corner, edge, and face-sharing ErEr₁₂ cuboctahedra. All Er-Er bond lengths are 3.51 Å.
Er
0.000028
mp-10765
P1 3.52739593 3.52739518 3.52739537 60 60 60 Ho 1 0.00000000 -0.00000000 -0.00000000
0.049764
0.049764
false
0
true
3.227608
43.344871520996094
21.356128692626953
null
Ho is Copper structured and crystallizes in the cubic Fm̅3m space group. Ho is bonded to twelve equivalent Ho atoms to form a mixture of corner, edge, and face-sharing HoHo₁₂ cuboctahedra. All Ho-Ho bond lengths are 3.53 Å.
Ho
0.000023
mp-1096826
P1 3.01696725 3.01696725 3.01696725 60 60 60 As 1 0.50000000 0.50000000 0.50000000
0.558594
0.558594
false
0
true
6.86901
null
null
null
As is Copper structured and crystallizes in the cubic Fm̅3m space group. As is bonded to twelve equivalent As atoms to form a mixture of corner, edge, and face-sharing AsAs₁₂ cuboctahedra. All As-As bond lengths are 3.02 Å.
As
null
mp-1096861
P1 3.13693746 3.13693746 3.13693746 60 60 60 Cd 1 -0.00000000 -0.00000000 -0.00000000
0.03712
0.03712
false
0
true
2.600299
41.63416290283203
8.785212516784668
null
Cd is Copper structured and crystallizes in the cubic Fm̅3m space group. Cd is bonded to twelve equivalent Cd atoms to form a mixture of corner, edge, and face-sharing CdCd₁₂ cuboctahedra. All Cd-Cd bond lengths are 3.14 Å.
Cd
0.000801
mp-111
P1 2.96632550 2.96632684 2.96632748 60 60 60 Ne 1 0.00000000 0.00000000 -0.00000000
0
0
true
11.6898
false
-9.772494
{"reuss": 3.177, "voigt": 3.177, "vrh": 3.177}
{"reuss": 0.562, "voigt": 0.632, "vrh": 0.597}
0.412
Ne is Copper structured and crystallizes in the cubic Fm̅3m space group. The structure is zero-dimensional and consists of four Ne clusters. Ne is bonded in a 1-coordinate geometry to atoms.
Ne
null
mp-114
P1 3.28918890 3.28918906 3.28918944 60 60 60 Pu 1 0.00000000 -0.00000000 0.00000000
0.277217
0.277217
false
0
true
11.400193
{"reuss": 34.9, "voigt": 34.9, "vrh": 34.9}
{"reuss": 17.293, "voigt": 18.081, "vrh": 17.687}
0.283
Pu is Copper structured and crystallizes in the cubic Fm̅3m space group. Pu is bonded to twelve equivalent Pu atoms to form a mixture of corner, edge, and face-sharing PuPu₁₂ cuboctahedra. All Pu-Pu bond lengths are 3.29 Å.
Pu
null
mp-1186429
P1 3.65457506 3.65457506 3.65457506 120 90 120 Pm 1 -0.00000000 0.00000000 -0.00000000
0.016864
0.016864
false
0
true
3.442211
null
null
null
Pm is Copper structured and crystallizes in the cubic Fm̅3m space group. Pm is bonded to twelve equivalent Pm atoms to form a mixture of corner, edge, and face-sharing PmPm₁₂ cuboctahedra. All Pm-Pm bond lengths are 3.65 Å.
Pm
null
mp-1202723
P1 7.38810231 7.38884547 7.38874991 90 89.9999 89.9999 B 1 0.66954538 0.67000133 0.49993503 B 1 0.33046635 0.16999767 0.00006487 B 1 0.83045939 0.32999939 0.99993504 B 1 0.16953630 0.82999450 0.50006516 B 1 0.49993612 0.66947628 0.67001441 B 1 0.00006357 0.33052734 0.17001315 B 1 0.99993714 0.83052215 0.32999040 B 1 0....
0.321431
0.321431
false
0
true
3.45606
null
null
null
B is BCT5-like structured and crystallizes in the cubic Pa̅3 space group. B is bonded in a 5-coordinate geometry to five equivalent B atoms. There is one shorter (1.68 Å) and four longer (1.77 Å) B-B bond lengths.
B
null
mp-12093
P1 2.96752967 2.96752948 2.96753043 60 60 60 Ge 1 -0.00000000 0.00000000 -0.00000000
0.33403
0.33403
false
0
true
6.060155
{"reuss": 63.414, "voigt": 63.414, "vrh": 63.414}
{"reuss": 24.261, "voigt": 30.568, "vrh": 27.414}
0.311
Ge is Copper structured and crystallizes in the cubic Fm̅3m space group. Ge is bonded to twelve equivalent Ge atoms to form a mixture of corner, edge, and face-sharing GeGe₁₂ cuboctahedra. All Ge-Ge bond lengths are 2.97 Å.
Ge
null
mp-124
P1 2.90221865 2.90221826 2.90221738 60 60 60 Ag 1 0.00000000 -0.00000000 -0.00000000
0.002127
0.002127
false
0
true
3.94068
87.05587768554688
27.024089813232422
0.428
Ag is Copper structured and crystallizes in the cubic Fm̅3m space group. Ag is bonded to twelve equivalent Ag atoms to form a mixture of corner, edge, and face-sharing AgAg₁₂ cuboctahedra. All Ag-Ag bond lengths are 2.90 Å.
Ag
0.000075
mp-126
P1 2.78822830 2.78822888 2.78822786 60 60 60 Pt 1 -0.00000000 0.00000000 -0.00000000
0
0
true
0
true
7.285113
238.97128295898438
43.758453369140625
0.406
Pt is Copper structured and crystallizes in the cubic Fm̅3m space group. Pt is bonded to twelve equivalent Pt atoms to form a mixture of corner, edge, and face-sharing PtPt₁₂ cuboctahedra. All Pt-Pt bond lengths are 2.79 Å.
Pt
0.000031
mp-12628
P1 5.14757427 5.14757427 5.14757427 60 60 60 Rb 1 0.00000000 0.00000000 -0.00000000
0.015341
0.015341
false
0
true
0.344401
{"reuss": 2.805, "voigt": 2.805, "vrh": 2.805}
{"reuss": 0.589, "voigt": 1.209, "vrh": 0.899}
0.355
Rb is Copper structured and crystallizes in the cubic Fm̅3m space group. Rb is bonded to twelve equivalent Rb atoms to form a mixture of corner, edge, and face-sharing RbRb₁₂ cuboctahedra. All Rb-Rb bond lengths are 5.15 Å.
Rb
0
mp-134
P1 2.85595425 2.85595429 2.85595500 60 60 60 Al 1 0.00000000 0.00000000 0.00000000
0
0
true
0
true
7.058804
79.80314636230469
31.25387954711914
0.597
Al is Copper structured and crystallizes in the cubic Fm̅3m space group. Al is bonded to twelve equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlAl₁₂ cuboctahedra. All Al-Al bond lengths are 2.86 Å.
Al
0.000069
mp-150
P1 2.58486539 2.58486587 2.58486423 60 60 60 Fe 1 -0.00000000 0.00000000 -0.00000000
0.148365
0.148365
false
0
true
6.049032
{"reuss": 168.195, "voigt": 168.195, "vrh": 168.195}
{"reuss": -50.387, "voigt": -70.651, "vrh": -60.519}
0.704
Fe is Copper structured and crystallizes in the cubic Fm̅3m space group. Fe is bonded to twelve equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeFe₁₂ cuboctahedra. All Fe-Fe bond lengths are 2.58 Å.
Fe
null
mp-151
P1 3.48793227 3.48793301 3.48793333 60 60 60 Tl 1 -0.00000000 0.00000000 -0.00000000
0.029167
0.029167
false
0
true
5.402402
26.52141571044922
6.788379669189453
0.598
Tl is Copper structured and crystallizes in the cubic Fm̅3m space group. Tl is bonded to twelve equivalent Tl atoms to form a mixture of corner, edge, and face-sharing TlTl₁₂ cuboctahedra. All Tl-Tl bond lengths are 3.49 Å.
Tl
0.01049
mp-156
P1 3.76369287 3.76369327 3.76369363 60 60 60 La 1 -0.00000000 0.00000000 -0.00000000
0.019362
0.019362
false
0
true
8.027558
25.56271743774414
14.884662628173828
0.213
La is Copper structured and crystallizes in the cubic Fm̅3m space group. La is bonded to twelve equivalent La atoms to form a mixture of corner, edge, and face-sharing LaLa₁₂ cuboctahedra. All La-La bond lengths are 3.76 Å.
La
0.000047
mp-159
P1 3.68391458 3.68391433 3.68391330 60 60 60 Nd 1 0.00000000 0.00000000 -0.00000000
0.009694
0.009694
false
0
true
3.521666
33.19140625
14.462977409362793
0.252
Nd is Copper structured and crystallizes in the cubic Fm̅3m space group. Nd is bonded to twelve equivalent Nd atoms to form a mixture of corner, edge, and face-sharing NdNd₁₂ cuboctahedra. All Nd-Nd bond lengths are 3.68 Å.
Nd
0.000027
mp-162
P1 3.48079627 3.48079627 3.48079627 60 60 60 Yb 1 0.00000000 0.00000000 0.00000000
0.040396
0.040396
false
0
true
1.44491
14.984156608581543
10.383223533630371
0.263
Yb is Copper structured and crystallizes in the cubic Fm̅3m space group. Yb is bonded to twelve equivalent Yb atoms to form a mixture of corner, edge, and face-sharing YbYb₁₂ cuboctahedra. All Yb-Yb bond lengths are 3.48 Å.
Yb
0.000145
mp-20483
P1 3.52811600 3.52811707 3.52811622 60 60 60 Pb 1 0.00000000 -0.00000000 -0.00000000
0
0
true
0
true
6.418514
38.373695373535156
11.352027893066406
0.37
Pb is Copper structured and crystallizes in the cubic Fm̅3m space group. Pb is bonded to twelve equivalent Pb atoms to form a mixture of corner, edge, and face-sharing PbPb₁₂ cuboctahedra. All Pb-Pb bond lengths are 3.53 Å.
Pb
0.000069
mp-21377
P1 3.63460603 3.63460624 3.62819989 120.058 120.058 90 Sm 1 0.00000000 0.00000000 0.00000000
0.018011
0.018011
false
0
true
2.754164
37.02650451660156
19.575977325439453
0.241
Sm is Copper structured and crystallizes in the cubic Fm̅3m space group. Sm is bonded to twelve equivalent Sm atoms to form a mixture of corner, edge, and face-sharing SmSm₁₂ cuboctahedra. All Sm-Sm bond lengths are 3.63 Å.
Sm
0.000016
mp-23
P1 2.45729895 2.45729940 2.45729885 60 60 60 Ni 1 -0.00000000 -0.00000000 0.00000000
0
0
true
0
true
8.063835
202.21554565429688
95.06861114501953
0.276
Ni is Copper structured and crystallizes in the cubic Fm̅3m space group. Ni is bonded to twelve equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiNi₁₂ cuboctahedra. All Ni-Ni bond lengths are 2.46 Å.
Ni
0.000033
mp-23155
P1 3.79232719 3.79232717 3.79232614 60 60 60 Ar 1 0.00000000 -0.00000000 -0.00000000
0
0
true
8.5132
false
-5.482198
{"reuss": 0.098, "voigt": 0.098, "vrh": 0.098}
{"reuss": 0.24, "voigt": 0.293, "vrh": 0.266}
-0.211
Ar is Copper structured and crystallizes in the cubic Fm̅3m space group. The structure is zero-dimensional and consists of four Ar clusters. Ar is bonded in a 1-coordinate geometry to atoms.
Ar
null
mp-2646972
P1 2.77861287 2.77861287 2.77861287 60 60 60 Zn 1 0.00000000 0.00000000 0.00000000
0.005205
0.005205
false
0
true
3.117333
null
null
null
Zn is Copper structured and crystallizes in the cubic Fm̅3m space group. Zn is bonded to twelve equivalent Zn atoms to form a mixture of corner, edge, and face-sharing ZnZn₁₂ cuboctahedra. All Zn-Zn bond lengths are 2.78 Å.
Zn
null
mp-27
P1 2.70232266 2.70232186 2.70232219 60 60 60 Si 1 0.00000000 0.00000000 -0.00000000
0.531566
0.531566
false
0
true
9.193898
{"reuss": 82.344, "voigt": 82.344, "vrh": 82.344}
{"reuss": -50.484, "voigt": 21.712, "vrh": -14.386}
0.593
Si is Copper structured and crystallizes in the cubic Fm̅3m space group. Si is bonded to twelve equivalent Si atoms to form a mixture of corner, edge, and face-sharing SiSi₁₂ cuboctahedra. All Si-Si bond lengths are 2.70 Å.
Si
null
mp-28
P1 3.30390554 3.30390657 3.30390669 60 60 60 Ce 1 0.00000000 -0.00000000 0.00000000
0
0
true
0
true
9.638869
36.049957275390625
27.18943977355957
0.165
Ce is Copper structured and crystallizes in the cubic Fm̅3m space group. Ce is bonded to twelve equivalent Ce atoms to form a mixture of corner, edge, and face-sharing CeCe₁₂ cuboctahedra. All Ce-Ce bond lengths are 3.30 Å.
Ce
0.000019
mp-30
P1 2.52962530 2.52962585 2.52962495 60 60 60 Cu 1 -0.00000000 -0.00000000 -0.00000000
0
0
true
0
true
7.518587
154.30386352539062
59.210105895996094
0.352
Cu is Copper structured and crystallizes in the cubic Fm̅3m space group. Cu is bonded to twelve equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuCu₁₂ cuboctahedra. All Cu-Cu bond lengths are 2.53 Å.
Cu
0.000051
mp-36
P1 3.29096231 3.29096210 3.29096250 89.9682 120.018 120.018 Sc 1 0.00000000 0.00000000 -0.00000000
0.101017
0.101017
false
0
true
3.770423
52.94416427612305
24.670452117919922
0.307
Sc is Copper structured and crystallizes in the cubic Fm̅3m space group. Sc is bonded to twelve equivalent Sc atoms to form a mixture of corner, edge, and face-sharing ScSc₁₂ cuboctahedra. All Sc-Sc bond lengths are 3.29 Å.
Sc
0.000028
mp-37
P1 3.57341269 3.57341133 3.56672208 120.062 120.062 90 Th 1 0.00000000 0.00000000 0.00000000
0
0
true
0
true
8.216564
{"reuss": 55.005, "voigt": 55.005, "vrh": 55.005}
{"reuss": 36.278, "voigt": 43.538, "vrh": 39.908}
0.208
Th is Copper structured and crystallizes in the cubic Fm̅3m space group. Th is bonded to twelve equivalent Th atoms to form a mixture of corner, edge, and face-sharing ThTh₁₂ cuboctahedra. All Th-Th bond lengths are 3.57 Å.
Th
null
mp-45
P1 3.94340407 3.94340338 3.94340475 60 60 60 Ca 1 0.00000000 0.00000000 -0.00000000
0
0
true
0
true
2.009737
16.882516860961914
10.389373779296875
0.31
Ca is Copper structured and crystallizes in the cubic Fm̅3m space group. Ca is bonded to twelve equivalent Ca atoms to form a mixture of corner, edge, and face-sharing CaCa₁₂ cuboctahedra. All Ca-Ca bond lengths are 3.94 Å.
Ca
0.000102
mp-51
P1 3.06436394 3.06436321 3.06436400 60 60 60 Li 1 0.00000000 0.00000000 0.00000000
0.001672
0.001672
false
0
true
0.241776
14.289445877075195
6.732934951782227
0.38
Li is Copper structured and crystallizes in the cubic Fm̅3m space group. Li is bonded to twelve equivalent Li atoms to form a mixture of corner, edge, and face-sharing LiLi₁₂ cuboctahedra. All Li-Li bond lengths are 3.06 Å.
Li
0.000212
mp-611517
P1 4.57719968 4.57719968 4.57719962 60.4045 60.4045 60.4045 Xe 1 -0.00000000 -0.00000000 -0.00000000
0.005781
0.005781
false
6.2094
false
-6.537079
null
null
null
Xe is Copper structured and crystallizes in the trigonal R̅3m space group. The structure is zero-dimensional and consists of three Xe clusters. Xe is bonded in a 1-coordinate geometry to atoms.
Xe
null
mp-612118
P1 4.09628955 4.09629074 4.09628938 60 60 60 Kr 1 0.00000000 0.00000000 0.00000000
0.00757
0.00757
false
7.1828
false
-6.171481
{"reuss": 0.597, "voigt": 0.597, "vrh": 0.597}
{"reuss": 0.18, "voigt": 0.23, "vrh": 0.20500000000000002}
0.346
Kr is Copper structured and crystallizes in the cubic Fm̅3m space group. The structure is zero-dimensional and consists of four Kr clusters. Kr is bonded in a 1-coordinate geometry to atoms.
Kr
null
mp-614456
P1 2.81701223 2.81701223 2.81701223 60 60 60 He 1 0.00000000 0.00000000 -0.00000000
0.002673
0.002673
false
17.8914
false
-13.628296
null
null
null
He is Copper structured and crystallizes in the cubic Fm̅3m space group. The structure is zero-dimensional and consists of four He clusters. He is bonded in a 1-coordinate geometry to atoms.
He
null
mp-614502
P1 3.65690054 3.65690035 3.65690035 60 60 60 Gd 1 0.00000000 -0.00000000 0.00000000
0.074627
0.074627
false
0
true
3.213049
69.28562927246094
25.168020248413086
null
Gd is Copper structured and crystallizes in the cubic Fm̅3m space group. Gd is bonded to twelve equivalent Gd atoms to form a mixture of corner, edge, and face-sharing GdGd₁₂ cuboctahedra. All Gd-Gd bond lengths are 3.66 Å.
Gd
0.000091
mp-623532
P1 3.94466992 3.94467010 3.94466981 60 60 60 Eu 1 0.00000000 -0.00000000 -0.00000000
0.03111
0.03111
false
0
true
2.108229
12.507484436035156
9.74563980102539
null
Eu is Copper structured and crystallizes in the cubic Fm̅3m space group. Eu is bonded to twelve equivalent Eu atoms to form a mixture of corner, edge, and face-sharing EuEu₁₂ cuboctahedra. All Eu-Eu bond lengths are 3.94 Å.
Eu
0.003187
mp-634659
P1 3.83856593 3.83856593 3.83856593 60 60 60 H 1 0.00000000 0.00000000 0.00000000
2.330944
2.330944
false
7.5517
false
-6.591373
{"reuss": 0.157, "voigt": 0.157, "vrh": 0.157}
{"reuss": 0.043000000000000003, "voigt": 0.053, "vrh": 0.048}
0.361
H₂ is Copper structured and crystallizes in the cubic Fm̅3m space group. The structure is zero-dimensional and consists of four H₂ clusters. H is bonded in a 1-coordinate geometry to atoms.
H2
null
mp-674158
P1 5.55640509 5.55640472 5.55640533 60 60 60 P 1 -0.00000000 0.00000000 0.00000000
3.517775
3.517775
false
2.0034
false
-4.185589
{"reuss": 0.108, "voigt": 0.108, "vrh": 0.108}
{"reuss": 0.024, "voigt": 0.031, "vrh": 0.027}
0.384
P is Copper structured and crystallizes in the cubic Fm̅3m space group. The structure is zero-dimensional and consists of four P clusters. P is bonded in a 1-coordinate geometry to atoms.
P
null
mp-684673
P1 2.82043717 2.82043792 2.82043700 60 60 60 S 1 0.00000000 0.00000000 0.00000000
1.301283
1.301283
false
0
true
8.178968
{"reuss": 79.879, "voigt": 79.879, "vrh": 79.879}
{"reuss": -11.631, "voigt": -23.014, "vrh": -17.323}
0.617
S is Copper structured and crystallizes in the cubic Fm̅3m space group. S is bonded to twelve equivalent S atoms to form a mixture of corner, edge, and face-sharing SS₁₂ cuboctahedra. All S-S bond lengths are 2.82 Å.
S
null
mp-6985
P1 2.90560773 2.90560751 2.90560626 60 60 60 Ti 1 0.00000000 -0.00000000 0.00000000
0.087265
0.087265
false
0
true
6.111154
113.97566223144531
27.364891052246094
0.347
Ti is Copper structured and crystallizes in the cubic Fm̅3m space group. Ti is bonded to twelve equivalent Ti atoms to form a mixture of corner, edge, and face-sharing TiTi₁₂ cuboctahedra. All Ti-Ti bond lengths are 2.91 Å.
Ti
-0.000004
mp-6986
P1 2.94991677 2.94991669 2.94991574 60 60 60 Ta 1 -0.00000000 -0.00000000 0.00000000
0.244881
0.244881
false
0
true
5.899469
{"reuss": 191.164, "voigt": 191.164, "vrh": 191.164}
{"reuss": 423.921, "voigt": 15.966, "vrh": 219.943}
0.084
Ta is Copper structured and crystallizes in the cubic Fm̅3m space group. Ta is bonded to twelve equivalent Ta atoms to form a mixture of corner, edge, and face-sharing TaTa₁₂ cuboctahedra. All Ta-Ta bond lengths are 2.95 Å.
Ta
null
mp-7163
P1 3.56376975 3.56376773 3.56376895 60 60 60 Tb 1 -0.00000000 0.00000000 0.00000000
0.03153
0.03153
false
0
true
3.463774
41.04185104370117
19.85521697998047
0.238
Tb is Copper structured and crystallizes in the cubic Fm̅3m space group. Tb is bonded to twelve equivalent Tb atoms to form a mixture of corner, edge, and face-sharing TbTb₁₂ cuboctahedra. All Tb-Tb bond lengths are 3.56 Å.
Tb
0.000025
mp-721759
P1 2.19741721 2.19741721 2.19741721 60 60 60 N 1 -0.00000000 -0.00000000 -0.00000000
4.506579
4.506579
false
0
true
6.114963
{"reuss": 0.145, "voigt": 0.145, "vrh": 0.145}
{"reuss": 0.145, "voigt": 0.194, "vrh": 0.17}
0.079
N₂ is Copper structured and crystallizes in the cubic Fm̅3m space group. N is bonded to twelve equivalent N atoms to form a mixture of distorted corner, edge, and face-sharing NN₁₂ cuboctahedra. All N-N bond lengths are 2.20 Å.
N2
null
mp-74
P1 2.69122819 2.69122876 2.69122890 60 60 60 Rh 1 0.00000000 0.00000000 0.00000000
0
0
true
0
true
7.146041
259.6907653808594
114.76576232910156
0.252
Rh is Copper structured and crystallizes in the cubic Fm̅3m space group. Rh is bonded to twelve equivalent Rh atoms to form a mixture of corner, edge, and face-sharing RhRh₁₂ cuboctahedra. All Rh-Rh bond lengths are 2.69 Å.
Rh
0.000028
mp-753304
P1 3.38257365 3.38257417 3.38257429 60.0039 60.0039 60.0039 Hg 1 -0.00000000 0.00000000 -0.00000000
0.022511
0.022511
false
0.5361
false
0.08055
8.78097915649414
1.0999929904937744
0.292
Hg is Copper structured and crystallizes in the cubic Fm̅3m space group. Hg is bonded to twelve equivalent Hg atoms to form a mixture of corner, edge, and face-sharing HgHg₁₂ cuboctahedra. All Hg-Hg bond lengths are 3.38 Å.
Hg
-0.000012
mp-76
P1 4.29016349 4.29016143 4.29016388 60 60 60 Sr 1 0.00000000 0.00000000 -0.00000000
0.044812
0.044812
false
0
true
1.634537
7.877534866333008
7.4969482421875
0.288
Sr is Copper structured and crystallizes in the cubic Fm̅3m space group. Sr is bonded to twelve equivalent Sr atoms to form a mixture of corner, edge, and face-sharing SrSr₁₂ cuboctahedra. All Sr-Sr bond lengths are 4.29 Å.
Sr
-0.000025
mp-81
P1 2.94954620 2.94954675 2.94954600 60 60 60 Au 1 0.00000000 0.00000000 0.00000000
0
0
true
0
true
5.847445
137.59329223632812
22.919164657592773
0.522
Au is Copper structured and crystallizes in the cubic Fm̅3m space group. Au is bonded to twelve equivalent Au atoms to form a mixture of corner, edge, and face-sharing AuAu₁₂ cuboctahedra. All Au-Au bond lengths are 2.95 Å.
Au
0.000062
mp-85
P1 3.38941476 3.38941431 3.31993734 120.695 120.695 90 In 1 -0.00000000 -0.00000000 -0.00000000
0
0
true
0
true
6.161884
33.590599060058594
7.048577308654785
0.352
In is Copper structured and crystallizes in the tetragonal I4/mmm space group. In is bonded to twelve equivalent In atoms to form a mixture of corner, edge, and face-sharing InIn₁₂ cuboctahedra. There are eight shorter (3.32 Å) and four longer (3.39 Å) In-In bond lengths.
In
0.000067
mp-8632
P1 2.68188762 2.68188803 2.68188756 60 60 60 V 1 -0.00000000 -0.00000000 0.00000000
0.24714
0.24714
false
0
true
6.026634
{"reuss": 176.702, "voigt": 176.702, "vrh": 176.702}
{"reuss": 0.9560000000000001, "voigt": -49.276, "vrh": -24.16}
0.572
V is Copper structured and crystallizes in the cubic Fm̅3m space group. V is bonded to twelve equivalent V atoms to form a mixture of corner, edge, and face-sharing VV₁₂ cuboctahedra. All V-V bond lengths are 2.68 Å.
V
null
mp-8633
P1 2.53363952 2.53364016 2.53364054 60 60 60 Cr 1 -0.00000000 -0.00000000 0.00000000
0.402526
0.402526
false
0
true
6.525822
{"reuss": 233.911, "voigt": 233.911, "vrh": 233.911}
{"reuss": -116.346, "voigt": -126.145, "vrh": -121.246}
0.813
Cr is Copper structured and crystallizes in the cubic Fm̅3m space group. Cr is bonded to twelve equivalent Cr atoms to form a mixture of corner, edge, and face-sharing CrCr₁₂ cuboctahedra. All Cr-Cr bond lengths are 2.53 Å.
Cr
null
mp-8634
P1 2.45348489 2.45348455 2.45348506 60 60 60 Mn 1 -0.00000000 -0.00000000 0.00000000
0.420595
0.420595
false
0
true
6.745295
{"reuss": 280.959, "voigt": 280.959, "vrh": 280.959}
{"reuss": 108.761, "voigt": 133.044, "vrh": 120.902}
0.312
Mn is Copper structured and crystallizes in the cubic Fm̅3m space group. Mn is bonded to twelve equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnMn₁₂ cuboctahedra. All Mn-Mn bond lengths are 2.45 Å.
Mn
null
mp-8635
P1 3.20265613 3.20265624 3.20265751 60 60 60 Zr 1 0.00000000 0.00000000 -0.00000000
0.056982
0.056982
false
0
true
4.657325
82.02508544921875
15.612160682678223
0.351
Zr is Copper structured and crystallizes in the cubic Fm̅3m space group. Zr is bonded to twelve equivalent Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr₁₂ cuboctahedra. All Zr-Zr bond lengths are 3.20 Å.
Zr
0.000016
mp-8636
P1 2.98635223 2.98635290 2.98635263 60 60 60 Nb 1 -0.00000000 -0.00000000 -0.00000000
0.320164
0.320164
false
0
true
5.092415
{"reuss": 167.391, "voigt": 167.391, "vrh": 167.391}
{"reuss": -76.672, "voigt": -89.147, "vrh": -82.909}
0.797
Nb is Copper structured and crystallizes in the cubic Fm̅3m space group. Nb is bonded to twelve equivalent Nb atoms to form a mixture of corner, edge, and face-sharing NbNb₁₂ cuboctahedra. All Nb-Nb bond lengths are 2.99 Å.
Nb
null