Datasets:
CrystalReasoner
/
CrystalReasoner-MP

Dataset card Data Studio Files
xet
 Community
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description
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mp-1008283
P1 3.90939355 6.99606726 6.99606689 120 90 90 Ba 1 0.50000000 0.33333300 0.66666700 Ba 1 0.50000000 0.66666700 0.33333300
0.727832
0.727832
false
0
true
0.213972
null
null
null
Ba crystallizes in the hexagonal P6/mmm space group. Ba is bonded to five equivalent Ba atoms to form a mixture of corner and edge-sharing BaBa₅ trigonal bipyramids. There are two shorter (3.91 Å) and three longer (4.04 Å) Ba-Ba bond lengths.
Ba
null
mp-1009460
P1 4.96232930 4.96232979 3.08623225 90 90 119.999 Hf 1 0.66671495 0.33337184 0.50000000 Hf 1 0.33337184 0.66671495 0.50000000 Hf 1 0.00001321 0.00001321 -0.00000000
0.032178
0.032178
false
0
true
4.62985
109.59578704833984
29.753761291503906
null
Hf crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to eleven Hf atoms. There are a spread of Hf-Hf bond distances ranging from 2.87-3.25 Å. In the second Hf site, Hf is bonded in a 14-coordinate geometry to fourteen Hf...
Hf
0.000024
mp-1040425
P1 2.45640562 2.45640562 17.91159243 90 90 120 C 1 0.33333300 0.66666700 0.00000000 C 1 0.66666700 0.33333300 0.00000000
0.017605
0.017605
false
0.0001
false
-2.747278
26.19114112854004
21.930932998657227
null
C is rhombohedral graphite-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C-C bond lengths are 1.42 Å.
C
0.000007
mp-1055956
P1 3.04483757 3.05029922 3.05029922 120 90 90 Mg 1 0.00000000 0.00000000 0.00000000
0.23651
0.23651
false
0
true
1.811092
null
null
null
Mg is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. Mg is bonded to eight equivalent Mg atoms to form a mixture of corner and edge-sharing MgMg₈ hexagonal bipyramids. There are two shorter (3.04 Å) and six longer (3.05 Å) Mg-Mg bond lengths.
Mg
null
mp-1055985
P1 3.63542285 1.70243379 1.70243336 120 90 90 B 1 -0.00000000 0.00000000 0.00000000
0.707305
0.707305
false
0
true
4.134794
null
null
null
B crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one B sheet oriented in the (0, 0, 1) direction. B is bonded in a hexagonal planar geometry to six equivalent B atoms. All B-B bond lengths are 1.70 Å.
B
null
mp-1056004
P1 2.55518070 2.73551084 2.73550995 120 90 90 Mo 1 0.50000000 0.00000000 0.00000000
0.870807
0.870807
false
0
true
7.471774
null
null
null
Mo is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. Mo is bonded to eight equivalent Mo atoms to form a mixture of corner and edge-sharing MoMo₈ hexagonal bipyramids. There are two shorter (2.56 Å) and six longer (2.74 Å) Mo-Mo bond lengths.
Mo
null
mp-1056376
P1 3.00036201 3.00036201 3.02838447 90 90 120 Zr 1 -0.00000000 0.00000000 0.00000000
0.36178
0.36178
false
0
true
3.808033
null
null
null
Zr is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. Zr is bonded to eight equivalent Zr atoms to form a mixture of corner and edge-sharing ZrZr₈ hexagonal bipyramids. There are six shorter (3.00 Å) and two longer (3.03 Å) Zr-Zr bond lengths.
Zr
null
mp-1056418
P1 4.42111191 10.98763043 10.98763043 120 90 90 Sr 1 0.83800000 0.33333300 0.66666700
1.399728
1.399728
false
0.3719
false
-1.66226
null
null
null
Sr crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one Sr ribbon oriented in the (0, 0, 1) direction. Sr is bonded in a linear geometry to two equivalent Sr atoms. Both Sr-Sr bond lengths are 4.42 Å.
Sr
null
mp-1063005
P1 2.88884300 4.94883212 4.94890126 120 90 90 Li 1 0.00000000 0.00000000 0.00000000 Li 1 0.50000000 0.33324200 0.66662000 Li 1 0.50000000 0.66675800 0.33338000
0.015671
0.015671
false
0
true
0.672706
15.30005931854248
8.146564483642578
0.331
Li crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted linear geometry to fourteen Li atoms. There are two shorter (2.89 Å) and twelve longer (3.20 Å) Li-Li bond lengths. In the second Li site, Li is bonded to eleven Li atoms to form a...
Li
0.00004
mp-1076920
P1 2.77662790 4.84667846 4.85098775 119.971 90 90 U 1 0.00000000 0.69336515 0.33330664 U 1 -0.00000000 0.36005850 0.66669336 U 1 -0.00000000 0.02657735 -0.00000000
0.385251
0.385251
false
0
true
15.180052
null
null
null
U is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. U is bonded to eight equivalent U atoms to form a mixture of corner and edge-sharing UU₈ hexagonal bipyramids. There are two shorter (2.78 Å) and six longer (2.80 Å) U-U bond lengths.
U
null
mp-10861
P1 5.46669600 5.46669687 3.18521781 90 90 120 Hg 1 0.33333300 0.66666700 0.50000000 Hg 1 0.66666700 0.33333300 0.50000000 Hg 1 0.00000000 -0.00000000 0.00000000
0.00296
0.00296
false
0
true
1.273953
3.773634433746338
-30.611303329467773
0.4
Hg crystallizes in the hexagonal P6/mmm space group. The structure consists of one Hg ribbon oriented in the (0, 0, 1) direction inside a Hg framework. In the Hg ribbon, Hg is bonded in a linear geometry to two equivalent Hg atoms. Both Hg-Hg bond lengths are 3.19 Å. In the Hg framework, Hg is bonded to five equivalent...
Hg
-0.000021
mp-1094136
P1 4.07614000 2.36308782 14.77880404 90.1121 89.4646 89.9091 Ni 1 0.91423183 0.23335999 0.42521015 Ni 1 0.91528087 0.23342784 0.57623463 Ni 1 0.41574431 0.73323643 0.57485526 Ni 1 0.41474300 0.73330874 0.42369996
0.739852
0.739852
false
0
true
-1.11394
null
null
null
Ni crystallizes in the monoclinic P2₁/m space group. The structure is zero-dimensional and consists of two Ni clusters. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to one Ni atom. The Ni-Ni bond length is 2.23 Å. In the second Ni site, Ni is bonded in a distorted si...
Ni
null
mp-1096950
P1 2.39034144 2.48900390 2.48900390 120 90 90 Fe 1 -0.00000000 -0.00000000 0.00000000
0.476699
0.476699
false
0
true
4.543585
null
null
null
Fe is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. Fe is bonded to eight equivalent Fe atoms to form a mixture of corner and edge-sharing FeFe₈ hexagonal bipyramids. There are two shorter (2.39 Å) and six longer (2.49 Å) Fe-Fe bond lengths.
Fe
null
mp-1178608
P1 2.91793849 2.91793849 7.60047900 90 90 120 Zr 1 0.00000000 0.00000000 0.00000000
1.801562
1.801562
false
0
true
-0.504369
null
null
null
Zr crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Zr sheet oriented in the (0, 0, 1) direction. Zr is bonded in a hexagonal planar geometry to six equivalent Zr atoms. All Zr-Zr bond lengths are 2.92 Å.
Zr
null
mp-1196961
P1 10.17112977 10.17112977 10.34639782 90 90 119.996 Si 1 0.29053379 0.08105850 0.68764395 Si 1 0.70946621 0.91894150 0.68764395 Si 1 0.91894150 0.70946621 0.31235605 Si 1 0.08105850 0.29053379 0.31235605 Si 1 0.70946621 0.91894150 0.31235605 Si 1 0.29053379 0.08105850 0.31235605 Si 1 0.08105850 0.29053379 0.68764395 S...
0.110459
0.110459
false
1.1285
false
3.762665
null
null
null
Si is Clathrate-like structured and crystallizes in the hexagonal P6/mmm space group. There are five inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi₄ tetrahedra. There are a spread of Si-Si bond distances ranging from 2.32-2.37 Å. In the second Si site, Si is bonde...
Si
null
mp-1246134
P1 2.33822200 2.39809595 2.39809595 120 90 90 Ni 1 0.00000000 0.00000000 0.00000000
0.409911
0.409911
false
0
true
6.961121
null
null
null
Ni is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. Ni is bonded to eight equivalent Ni atoms to form a mixture of corner and edge-sharing NiNi₈ hexagonal bipyramids. There are two shorter (2.34 Å) and six longer (2.40 Å) Ni-Ni bond lengths.
Ni
null
mp-1977495
P1 3.20072117 5.00053400 5.06428504 119.584 90.0541 90 Sc 1 0.99510800 0.33323400 0.66646700 Sc 1 0.50000000 0.00000000 0.00000000 Sc 1 0.00489200 0.66676600 0.33353300
0.065322
0.065322
false
0
true
3.894337
null
null
null
Sc crystallizes in the monoclinic C2/m space group. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to eleven Sc atoms. There are a spread of Sc-Sc bond distances ranging from 2.90-3.35 Å. In the second Sc site, Sc is bonded in a 14-coordinate geometry to fourteen Sc ...
Sc
null
mp-19858
P1 7.06595226 7.06595218 7.63326521 90 90 120 Sr 1 0.33421671 1.00000000 -0.00000000 Sr 1 1.00000000 0.33421671 0.00000000 Sr 1 0.66578329 0.66578329 -0.00000000 Sr 1 1.00000000 0.33421671 0.50000000 Sr 1 0.33421671 1.00000000 0.50000000 Sr 1 0.66578329 0.66578329 0.50000000
0.23639
0.23639
false
0
true
1.469611
{"reuss": 8.865, "voigt": 9.012, "vrh": 8.938}
{"reuss": -118.669, "voigt": 6.652, "vrh": -56.008}
-2.378
Sr is Hg_xSn structured and crystallizes in the hexagonal P̅62m space group. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr atoms to form a mixture of corner and edge-sharing SrSr₈ hexagonal bipyramids. There are a spread of Sr-Sr bond distances ranging from 3.82-4.09 Å. In the seco...
Sr
null
mp-2049878
P1 2.45654050 2.45654205 7.29321796 90 90 120 C 1 0.00000000 -0.00000000 0.25000000 C 1 0.33333300 0.66666700 0.25000000
0.012914
0.012914
false
1.621
false
0.665811
null
null
null
C is rhombohedral graphite-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C-C bond lengths are 1.42 Å.
C
null
mp-34
P1 2.62054355 2.62054208 2.46635439 90 90 120 Si 1 0.00000000 0.00000000 0.00000000
0.305301
0.305301
false
0
true
8.355106
{"reuss": 106.389, "voigt": 106.609, "vrh": 106.499}
{"reuss": 42.879, "voigt": 70.619, "vrh": 56.749}
0.274
Si is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. Si is bonded to eight equivalent Si atoms to form a mixture of corner and edge-sharing SiSi₈ hexagonal bipyramids. There are two shorter (2.47 Å) and six longer (2.62 Å) Si-Si bond lengths.
Si
null
mp-568806
P1 4.40740048 4.40739961 4.25389232 90 90 112.268 C 1 0.25000000 0.25000000 0.16667464 C 1 0.49991996 0.50008004 0.66667443 C 1 0.75000000 0.75000000 0.16667464 C 1 0.25000000 0.25000000 0.83332536 C 1 0.75000000 0.75000000 0.83332536 C 1 0.00008004 -0.00008004 0.66667443 C 1 0.50008004 0.49991996 0.33332557 C 1 -0.000...
0.011936
0.011936
false
0
true
3.601441
137.1973114013672
106.93489074707031
0.239
C is rhombohedral graphite-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C-C bond lengths are 1.42 Å.
C
-0.000004
mp-605790
P1 4.31045166 4.31277574 3.91341330 90 90 119.982 Ba 1 -0.00000000 0.00000000 0.00000000
0.175474
0.175474
false
0
true
1.720533
{"reuss": 7.808, "voigt": 7.808, "vrh": 7.808}
{"reuss": -18.221, "voigt": 5.399, "vrh": -6.411}
1.065
Ba is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. Ba is bonded to eight equivalent Ba atoms to form a mixture of corner and edge-sharing BaBa₈ hexagonal bipyramids. There are two shorter (3.91 Å) and six longer (4.31 Å) Ba-Ba bond lengths.
Ba
null
mp-72
P1 4.56737542 4.56737424 2.82624427 90 90 120 Ti 1 0.00000000 -0.00000000 0.00000000 Ti 1 0.33333300 0.66666700 0.50000000 Ti 1 0.66666700 0.33333300 0.50000000
0
0
true
0
true
5.885422
99.55406951904297
27.027671813964844
0.267
Ti crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 14-coordinate geometry to fourteen Ti atoms. There are two shorter (2.83 Å) and twelve longer (2.99 Å) Ti-Ti bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to ...
Ti
0.000048
mp-754382
P1 2.82838749 2.82838749 2.69446953 90 90 120 He 1 -0.00000000 0.00000000 0.00000000
0.003567
0.003567
false
16.5864
false
-14.017281
null
null
null
He is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. The structure is zero-dimensional and consists of one He cluster. He is bonded in a 1-coordinate geometry to atoms.
He
null
mp-754417
P1 2.85063583 2.85063583 0.98418700 90 90 120 H 1 0.00000000 0.00000000 0.50000000
0.379025
0.379025
false
0
true
-1.565071
{"reuss": 1.348, "voigt": 26.92, "vrh": 14.134}
{"reuss": 0.612, "voigt": 16.291, "vrh": 8.451}
0.251
H₂ crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one H₂ ribbon oriented in the (0, 0, 1) direction. H is bonded in a linear geometry to two equivalent H atoms. Both H-H bond lengths are 0.98 Å.
H2
null
mp-990448
P1 2.45590121 2.45643911 8.52380336 90 90 120.012 C 1 0.83330669 0.66665200 0.00000000 C 1 0.16669331 0.33334700 -0.00000000
0.013121
0.013121
false
0.0001
false
-1.245478
55.033775329589844
46.08601379394531
null
C is rhombohedral graphite-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C-C bond lengths are 1.42 Å.
C
0.000003
mp-154
P1 5.81510172 5.81510172 5.81510172 90 90 90 N 1 0.06390144 0.06390144 0.06390144 N 1 0.43609856 0.93609856 0.56390144 N 1 0.56390144 0.43609856 0.93609856 N 1 0.93609856 0.56390144 0.43609856 N 1 0.95413886 0.95413886 0.95413886 N 1 0.54586114 0.04586114 0.45413886 N 1 0.45413886 0.54586114 0.04586114 N 1 0.04586114 0...
0
0
true
7.341
false
-6.846332
66.33988952636719
20.856155395507812
null
N₂ is Cubic alpha N2 structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four N₂ clusters. N is bonded in a single-bond geometry to one N atom. The N-N bond length is 1.11 Å.
N2
0
mp-672234
P1 5.60540879 5.60540879 5.60540879 90 90 90 N 1 0.47679036 0.97679036 0.52320964 N 1 0.97679036 0.52320964 0.47679036 N 1 0.02320964 0.02320964 0.02320964 N 1 0.52320964 0.47679036 0.97679036
4.688205
4.688205
false
2.9912
false
-6.0051
null
null
null
N₂ is Indium-like structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four N₂ clusters. N is bonded in a 1-coordinate geometry to atoms.
N2
null
mp-1007760
P1 3.99759578 3.99757591 6.59937795 90 90 120 Ge 1 0.66666688 0.33333470 0.50040125 Ge 1 0.33333312 0.66666430 0.00040125 Ge 1 0.66666688 0.33333470 0.87459875 Ge 1 0.33333312 0.66666430 0.37459875
0.016677
0.016677
false
0
true
4.591594
51.304222106933594
39.00136947631836
0.197
Ge is Lonsdaleite structured and crystallizes in the hexagonal P6₃/mmc space group. Ge is bonded to four equivalent Ge atoms to form corner-sharing GeGe₄ tetrahedra. There are three shorter (2.45 Å) and one longer (2.47 Å) Ge-Ge bond length.
Ge
0.000024
mp-1008634
P1 2.82261993 2.91968970 4.89316961 90 90 118.906 Au 1 0.33467103 0.66934306 0.25000000 Au 1 0.66532897 0.33065694 0.75000000
0.002109
0.002109
false
0
true
5.200132
136.85794067382812
26.76343536376953
0.449
Au is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. Au is bonded to twelve equivalent Au atoms to form a mixture of corner, edge, and face-sharing AuAu₁₂ cuboctahedra. There are a spread of Au-Au bond distances ranging from 2.82-2.97 Å.
Au
0.000065
mp-1008733
P1 2.97610585 2.99110634 4.72759579 90 90 119.834 Ge 1 0.33344763 0.66689426 0.25000000 Ge 1 0.66655237 0.33310574 0.75000000
0.331138
0.331138
false
0
true
6.74895
{"reuss": 62.746, "voigt": 63.209, "vrh": 62.978}
{"reuss": -16.857, "voigt": 10.021, "vrh": -3.418}
0.528
Ge is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. Ge is bonded to twelve equivalent Ge atoms to form a mixture of corner, edge, and face-sharing GeGe₁₂ cuboctahedra. There are a spread of Ge-Ge bond distances ranging from 2.92-2.99 Å.
Ge
null
mp-10172
P1 3.68877100 3.68877041 6.26919400 90 90 120 Na 1 0.33333300 0.66666700 0.25000000 Na 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
0.684111
8.647697448730469
4.353527069091797
0.254
Na is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Na is bonded to twelve equivalent Na atoms to form a mixture of corner, edge, and face-sharing NaNa₁₂ cuboctahedra. There are six shorter (3.69 Å) and six longer (3.79 Å) Na-Na bond lengths.
Na
-0.000006
mp-10173
P1 3.01479638 3.01479643 5.10832220 90 90 120 Li 1 0.33333300 0.66666700 0.25000000 Li 1 0.66666700 0.33333300 0.75000000
0.005988
0.005988
false
0
true
-0.062451
14.492088317871094
7.99321174621582
0.266
Li is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Li is bonded to twelve equivalent Li atoms to form a mixture of corner, edge, and face-sharing LiLi₁₂ cuboctahedra. There are six shorter (3.01 Å) and six longer (3.09 Å) Li-Li bond lengths.
Li
0.000171
mp-10257
P1 2.44802298 2.44802282 4.07280757 90 90 120 Ni 1 0.33333300 0.66666700 0.25000000 Ni 1 0.66666700 0.33333300 0.75000000
0.045835
0.045835
false
0
true
7.989454
201.32423400878906
94.48986053466797
0.321
Ni is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Ni is bonded to twelve equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiNi₁₂ cuboctahedra. There are six shorter (2.45 Å) and six longer (2.48 Å) Ni-Ni bond lengths.
Ni
0.000033
mp-103
P1 3.19238514 3.19238412 5.04504164 90 90 120 Hf 1 0.33333300 0.66666700 0.25000000 Hf 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
5.007815
91.91413116455078
31.308996200561523
0.277
Hf is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Hf is bonded to twelve equivalent Hf atoms to form a mixture of corner, edge, and face-sharing HfHf₁₂ cuboctahedra. There are six shorter (3.12 Å) and six longer (3.19 Å) Hf-Hf bond lengths.
Hf
0.000018
mp-1059256
P1 3.78678219 3.79392362 5.95123200 90 90 119.938 Pr 1 0.16536353 0.33072506 0.25000000 Pr 1 0.83463647 0.66927494 0.75000000
0.045818
0.045818
false
0
true
3.531605
32.92772674560547
15.821344375610352
0.318
Pr is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. Pr is bonded to twelve equivalent Pr atoms to form a mixture of corner, edge, and face-sharing PrPr₁₂ cuboctahedra. There are a spread of Pr-Pr bond distances ranging from 3.69-3.79 Å.
Pr
0.000025
mp-10597
P1 2.92229865 2.92229963 4.70166181 90 90 120 Ag 1 0.33333300 0.66666700 0.25000000 Ag 1 0.66666700 0.33333300 0.75000000
0.007669
0.007669
false
0
true
3.232035
88.24299621582031
30.46500015258789
0.334
Ag is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Ag is bonded to twelve equivalent Ag atoms to form a mixture of corner, edge, and face-sharing AgAg₁₂ cuboctahedra. There are six shorter (2.89 Å) and six longer (2.92 Å) Ag-Ag bond lengths.
Ag
0.000075
mp-1061298
P1 2.44600200 2.51947358 2.51947358 120 90 90 N 1 0.75000000 0.33333300 0.66666700 N 1 0.25000000 0.66666700 0.33333300
3.630318
3.630318
false
0
true
7.058639
null
null
null
N₂ is beta Sn-like structured and crystallizes in the hexagonal P6₃/mmc space group. N is bonded to six equivalent N atoms to form a mixture of distorted corner, edge, and face-sharing NN₆ pentagonal pyramids. All N-N bond lengths are 1.90 Å.
N2
null
mp-10649
P1 2.66557737 2.66557765 4.50626927 90 90 120 Si 1 0.33333300 0.66666700 0.25000000 Si 1 0.66666700 0.33333300 0.75000000
0.51295
0.51295
false
0
true
10.075874
{"reuss": 87.262, "voigt": 87.315, "vrh": 87.289}
{"reuss": 62.01, "voigt": 66.86, "vrh": 64.435}
0.204
Si is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Si is bonded to twelve equivalent Si atoms to form a mixture of corner, edge, and face-sharing SiSi₁₂ cuboctahedra. There are six shorter (2.67 Å) and six longer (2.73 Å) Si-Si bond lengths.
Si
null
mp-1066100
P1 2.45819645 2.45819645 7.80732624 90 90 120 O 1 0.66668869 0.33331131 0.67189669 O 1 0.33331131 0.66668869 0.32810331 O 1 0.33331131 0.66668869 0.17189669 O 1 0.66668869 0.33331131 0.82810331
0.12571
0.12571
false
0
true
0.919913
null
null
null
O₂ is Cubic alpha N2-like structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is zero-dimensional and consists of two O₂ clusters. O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.22 Å.
O2
null
mp-1066523
P1 2.81758682 2.81758682 9.16570100 90 90 120 Mo 1 0.00000000 0.00000000 0.50000000 Mo 1 0.00000000 0.00000000 0.00000000 Mo 1 0.33333300 0.66666700 0.25000000 Mo 1 0.66666700 0.33333300 0.75000000
0.442126
0.442126
false
0
true
8.025105
null
null
null
Mo is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Mo atoms to form a mixture of corner, edge, and face-sharing MoMo₁₂ cuboctahedra. There are six shorter (2.81 Å) and six longer (2.82 Å) Mo-Mo bond lengths. ...
Mo
null
mp-1091415
P1 4.00310404 4.00310404 13.15670686 90 90 120 Ge 1 0.00001087 0.99998913 0.59314884 Ge 1 0.99998913 0.00001087 0.40685116 Ge 1 0.99998913 0.00001087 0.09314884 Ge 1 0.00001087 0.99998913 0.90685116 Ge 1 0.66667864 0.33332136 0.65594157 Ge 1 0.33332136 0.66667864 0.34405843 Ge 1 0.33332136 0.66667864 0.15594157 Ge 1 0....
0.006874
0.006874
false
0
true
4.509902
51.449310302734375
39.17430114746094
null
Ge is diamond-like structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ge atoms to form corner-sharing GeGe₄ tetrahedra. All Ge-Ge bond lengths are 2.45 Å. In the second Ge site, Ge is bonded to four Ge atoms to form corner-sh...
Ge
0.000024
mp-112
P1 3.64256962 3.64256916 5.87915835 90 90 120 Y 1 0.33333300 0.66666700 0.25000000 Y 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
3.126413
42.93431854248047
23.85504722595215
0.233
Y is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Y is bonded to twelve equivalent Y atoms to form a mixture of corner, edge, and face-sharing YY₁₂ cuboctahedra. There are six shorter (3.61 Å) and six longer (3.64 Å) Y-Y bond lengths.
Y
0.000028
mp-1120747
P1 5.08721147 5.08721132 4.25383911 90 90 120 Si 1 0.66736260 0.83368030 0.25000000 Si 1 0.83368030 0.16631970 0.75000000 Si 1 0.16631970 0.33263740 0.25000000 Si 1 0.83368030 0.66736260 0.75000000 Si 1 0.33263740 0.16631970 0.75000000 Si 1 0.16631970 0.83368030 0.25000000
0.453742
0.453742
false
0
true
8.212531
null
null
null
Si crystallizes in the hexagonal P6₃/mmc space group. Si is bonded to eight equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing SiSi₈ hexagonal bipyramids. There are a spread of Si-Si bond distances ranging from 2.54-2.58 Å.
Si
null
mp-113
P1 2.73658099 2.73657982 4.39490280 90 90 120 Tc 1 0.33333300 0.66666700 0.25000000 Tc 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
8.130648
{"reuss": 295.997, "voigt": 296.018, "vrh": 296.007}
{"reuss": 145.438, "voigt": 146.163, "vrh": 145.8}
0.288
Tc is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Tc is bonded to twelve equivalent Tc atoms to form a mixture of corner, edge, and face-sharing TcTc₁₂ cuboctahedra. There are six shorter (2.71 Å) and six longer (2.74 Å) Tc-Tc bond lengths.
Tc
null
mp-1183144
P1 2.82707685 2.82707720 9.18599307 90 90 120 Al 1 -0.00000000 -0.00000000 0.00000000 Al 1 0.33333300 0.66666700 0.25000000 Al 1 -0.00000000 -0.00000000 0.50000000 Al 1 0.66666800 0.33333300 0.75000000
0.010481
0.010481
false
0
true
7.676686
80.26283264160156
30.566370010375977
null
Al is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Al atoms to form a mixture of corner, edge, and face-sharing AlAl₁₂ cuboctahedra. There are six shorter (2.82 Å) and six longer (2.83 Å) Al-Al bond lengths. ...
Al
0.000071
mp-11832
P1 5.56630621 5.56630590 9.25847896 90 90 120 Cs 1 0.33333300 0.66666700 0.25000000 Cs 1 0.66666700 0.33333300 0.75000000
0.019878
0.019878
false
0
true
0.535763
{"reuss": 1.972, "voigt": 1.972, "vrh": 1.972}
{"reuss": 0.8300000000000001, "voigt": 0.877, "vrh": 0.854}
0.311
Cs is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Cs is bonded to twelve equivalent Cs atoms to form a mixture of distorted corner, edge, and face-sharing CsCs₁₂ cuboctahedra. There are six shorter (5.57 Å) and six longer (5.64 Å) Cs-Cs bond lengths.
Cs
0
mp-1183484
P1 3.95755542 3.95755414 12.86942104 90 90 120 Ca 1 0.00000000 -0.00000000 0.00000000 Ca 1 0.33333300 0.66666700 0.24999059 Ca 1 -0.00000000 -0.00000000 0.50000000 Ca 1 0.66666600 0.33333200 0.75000941
0.009
0.009
false
0
true
2.000935
17.465473175048828
11.344038009643555
null
Ca is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of corner, edge, and face-sharing CaCa₁₂ cuboctahedra. There are six shorter (3.95 Å) and six longer (3.96 Å) Ca-Ca bond lengths. ...
Ca
0.000102
mp-1183591
P1 3.09306785 3.09306742 10.43073696 90 90 120 Cd 1 0.00000000 -0.00000000 0.00000000 Cd 1 0.33333300 0.66666600 0.25000000 Cd 1 0.00000000 -0.00000000 0.50000000 Cd 1 0.66666700 0.33333500 0.75000000
0.022316
0.022316
false
0
true
2.433297
40.69083023071289
8.262357711791992
null
Cd is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form a mixture of corner, edge, and face-sharing CdCd₁₂ cuboctahedra. There are six shorter (3.09 Å) and six longer (3.16 Å) Cd-Cd bond lengths. ...
Cd
0.000746
mp-1183710
P1 2.47056253 2.47056103 8.08823380 90 90 120 Co 1 -0.00000000 -0.00000000 -0.00000000 Co 1 0.33333300 0.66666700 0.24999514 Co 1 -0.00000000 -0.00000000 0.50000000 Co 1 0.66666700 0.33333300 0.75000286
0.010616
0.010616
false
0
true
5.210451
210.23269653320312
109.97530364990234
null
Co is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form a mixture of corner, edge, and face-sharing CoCo₁₂ cuboctahedra. All Co-Co bond lengths are 2.47 Å. In the second Co site, Co is bonded to t...
Co
0.000052
mp-1184067
P1 3.57772748 3.57772426 11.45759793 90 90 120 Dy 1 0.00000000 -0.00000000 0.99998004 Dy 1 0.33333300 0.66666700 0.25004879 Dy 1 0.00000000 -0.00000000 0.50000375 Dy 1 0.66666600 0.33333200 0.74996641
0.002236
0.002236
false
0
true
3.337178
43.68376159667969
22.488548278808594
null
Dy is alpha La structured and crystallizes in the hexagonal P6₃/mmc 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 six shorter (3.53 Å) and six longer (3.58 Å) Dy-Dy bond lengths. ...
Dy
0.000024
mp-1184113
P1 3.54084816 3.54084872 11.42416767 90 90 120 Er 1 -0.00000000 -0.00000000 0.99996101 Er 1 0.33333400 0.66666800 0.25003762 Er 1 -0.00000000 0.00000000 0.50001875 Er 1 0.66666600 0.33333200 0.74998262
0.022771
0.022771
false
0
true
3.17852
45.5206298828125
25.33991050720215
null
Er is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Er atoms to form a mixture of corner, edge, and face-sharing ErEr₁₂ cuboctahedra. There are six shorter (3.51 Å) and six longer (3.54 Å) Er-Er bond lengths. ...
Er
0.000028
mp-1184367
P1 3.98309692 3.98309606 12.76623735 90 90 120 Eu 1 -0.00000000 0.00000000 0.99977300 Eu 1 0.33333300 0.66666600 0.24986078 Eu 1 -0.00000000 0.00000000 0.50022827 Eu 1 0.66666600 0.33333400 0.75013695
0.012353
0.012353
false
0
true
1.910385
13.580270767211914
10.682208061218262
null
Eu is alpha La structured and crystallizes in the hexagonal P̅6m2 space group. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded to twelve Eu atoms to form a mixture of corner, edge, and face-sharing EuEu₁₂ cuboctahedra. There are a spread of Eu-Eu bond distances ranging from 3.93-3.98 Å. In the...
Eu
0.003658
mp-1184511
P1 3.36384432 3.36384341 10.79970836 90 90 120 In 1 0.00000000 -0.00000000 -0.00000000 In 1 0.33333300 0.66666600 0.25000000 In 1 0.00000000 -0.00000000 0.50000000 In 1 0.66666700 0.33333400 0.75000000
0.004733
0.004733
false
0
true
6.961522
32.82000732421875
7.9505462646484375
null
In is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent In sites. In the first In site, In is bonded to twelve In atoms to form a mixture of corner, edge, and face-sharing InIn₁₂ cuboctahedra. There are six shorter (3.33 Å) and six longer (3.36 Å) In-In bond lengths. ...
In
0.000063
mp-1184554
P1 3.46182782 3.46182799 5.48754828 90 90 120.001 Hg 1 0.33333280 0.66666705 0.24999818 Hg 1 0.66666720 0.33333295 0.75000182
0.005992
0.005992
false
0.2397
false
0.332021
5.163084030151367
1.0370490550994873
0.285
Hg is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is zero-dimensional and consists of two Hg clusters. Hg is bonded in a 12-coordinate geometry to atoms.
Hg
-0.000038
mp-1184709
P1 3.44194381 3.44193817 11.06233131 90 90.0001 119.991 Hg 1 -0.00000006 0.99999906 -0.00001639 Hg 1 0.33333537 0.66666063 0.25002688 Hg 1 0.00000107 -0.00000007 0.50001543 Hg 1 0.66666362 0.33333838 0.74997309
0.010309
0.010309
false
0.2567
false
0.225386
6.091841220855713
1.2264063358306885
null
Hg is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is zero-dimensional and consists of four Hg clusters. Hg is bonded in a distorted cuboctahedral geometry to atoms.
Hg
-0.000014
mp-1184755
P1 4.76239653 4.76239551 7.82997132 90 90 120 K 1 0.33333300 0.66666600 0.25000000 K 1 0.66666600 0.33333300 0.75000000
0.008696
0.008696
false
0
true
0.088939
36.273109436035156
12.263042449951172
0.303
K is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. K is bonded to twelve equivalent K atoms to form a mixture of corner, edge, and face-sharing KK₁₂ cuboctahedra. There are six shorter (4.76 Å) and six longer (4.78 Å) K-K bond lengths.
K
0.000154
mp-1186367
P1 3.17040879 3.17040742 5.68721411 90 90 120 Pa 1 0.33333300 0.66666600 0.25000000 Pa 1 0.66666700 0.33333300 0.75000000
0.008682
0.008682
false
0
true
13.139767
null
null
null
Pa is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Pa is bonded to twelve equivalent Pa atoms to form a mixture of corner, edge, and face-sharing PaPa₁₂ cuboctahedra. There are six shorter (3.17 Å) and six longer (3.38 Å) Pa-Pa bond lengths.
Pa
null
mp-1186427
P1 2.76256126 2.76256208 9.11839409 90 90 120 Pd 1 0.00000000 0.00000000 -0.00000000 Pd 1 0.33333400 0.66666800 0.25010531 Pd 1 0.00000000 0.00000000 0.50000000 Pd 1 0.66666500 0.33333200 0.74989469
0.015005
0.015005
false
0
true
3.724362
163.64810180664062
58.31855773925781
null
Pd is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve Pd atoms to form a mixture of corner, edge, and face-sharing PdPd₁₂ cuboctahedra. There are six shorter (2.76 Å) and six longer (2.78 Å) Pd-Pd bond lengths. ...
Pd
0.000038
mp-1186444
P1 3.52436627 3.52436601 11.49524181 90 90 120 Pb 1 0.00000000 -0.00000000 0.00000000 Pb 1 0.33333300 0.66666600 0.25000000 Pb 1 -0.00000000 -0.00000000 0.50000000 Pb 1 0.66666700 0.33333300 0.75000000
0.018983
0.018983
false
0
true
7.034166
39.316734313964844
12.316641807556152
null
Pb is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Pb atoms to form a mixture of corner, edge, and face-sharing PbPb₁₂ cuboctahedra. All Pb-Pb bond lengths are 3.52 Å. In the second Pb site, Pb is bonded to t...
Pb
0.00007
mp-1186901
P1 2.76638677 2.76638802 8.93884516 90 90 120 Re 1 -0.00000000 0.00000000 0.00000000 Re 1 0.33333300 0.66666500 0.25000000 Re 1 -0.00000000 -0.00000000 0.50000000 Re 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
7.306512
360.0224609375
92.61715698242188
0.272
Re is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Re sites. In the first Re site, Re is bonded to twelve Re atoms to form a mixture of corner, edge, and face-sharing ReRe₁₂ cuboctahedra. There are six shorter (2.75 Å) and six longer (2.77 Å) Re-Re bond lengths. ...
Re
0.000024
mp-1186916
P1 2.69174487 2.69174438 8.79807013 90 90 120 Rh 1 0.00000000 0.00000000 0.00000000 Rh 1 0.33333300 0.66666600 0.25000000 Rh 1 0.00000000 0.00000000 0.50000100 Rh 1 0.66666800 0.33333300 0.75000000
0.021952
0.021952
false
0
true
6.815007
257.39630126953125
112.06056213378906
null
Rh is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to twelve Rh atoms to form a mixture of corner, edge, and face-sharing RhRh₁₂ cuboctahedra. All Rh-Rh bond lengths are 2.69 Å. In the second Rh site, Rh is bonded to t...
Rh
0.000028
mp-1187717
P1 3.64254336 3.64254492 11.84413035 90 90 120 Y 1 0.00000000 0.00000000 0.99999800 Y 1 0.33333400 0.66666800 0.24999718 Y 1 0.00000000 0.00000000 0.50000300 Y 1 0.66666500 0.33333200 0.75000282
0.043755
0.043755
false
0
true
3.246907
43.01898956298828
23.77843475341797
null
Y is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form a mixture of corner, edge, and face-sharing YY₁₂ cuboctahedra. There are six shorter (3.63 Å) and six longer (3.64 Å) Y-Y bond lengths. In the se...
Y
0.000028
mp-1187761
P1 4.52093396 4.52093415 14.67417348 90 90 120 Xe 1 0.00000000 0.00000000 0.00000000 Xe 1 0.33333300 0.66666700 0.25000000 Xe 1 0.00000000 0.00000000 0.50000000 Xe 1 0.66666600 0.33333200 0.75000000
0.001494
0.001494
false
6.1794
false
-6.816387
null
null
null
Xe is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is zero-dimensional and consists of four Xe clusters. Xe is bonded in a 1-coordinate geometry to atoms.
Xe
null
mp-1187875
P1 3.49735532 3.49735532 11.40717596 90 90 120 Yb 1 0.00000000 0.00000000 0.00000000 Yb 1 0.33333300 0.66666700 0.25000000 Yb 1 0.00000000 0.00000000 0.50000000 Yb 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
1.427908
15.64459228515625
11.532855987548828
null
Yb is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to twelve Yb atoms to form a mixture of corner, edge, and face-sharing YbYb₁₂ cuboctahedra. There are six shorter (3.49 Å) and six longer (3.50 Å) Yb-Yb bond lengths. ...
Yb
0.000145
mp-1203790
P1 10.36662954 10.36662717 16.97027249 90 90 120 Si 1 0.95006076 0.66941597 0.56452266 Si 1 0.71935521 0.04993924 0.56452366 Si 1 0.33058503 0.28064479 0.56452266 Si 1 0.71935321 0.66941397 0.56452366 Si 1 0.33058603 0.04993924 0.56452366 Si 1 0.95006076 0.28064579 0.56452366 Si 1 0.04993924 0.33058403 0.43547534 Si 1 ...
0.084393
0.084393
false
1.36
false
3.841137
null
null
null
Si is Clathrate-like structured and crystallizes in the hexagonal P6₃/mmc space group. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi₄ tetrahedra. There are a spread of Si-Si bond distances ranging from 2.36-2.39 Å. In the second Si site, Si is bon...
Si
null
mp-12103
P1 3.76063800 3.76063796 6.08631700 90 90 120 N 1 0.33333300 0.66666700 0.25000000 N 1 0.66666700 0.33333300 0.75000000
4.68726
4.68726
false
0.9635
false
-5.013849
{"reuss": 0.636, "voigt": 0.637, "vrh": 0.637}
{"reuss": 0.20400000000000001, "voigt": 0.213, "vrh": 0.209}
0.352
N₂ is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is zero-dimensional and consists of two N₂ clusters. N is bonded in a 1-coordinate geometry to atoms.
N2
null
mp-123
P1 3.71007463 3.71007288 11.89921547 90 90 120 Nd 1 -0.00000000 -0.00000000 0.00000000 Nd 1 -0.00000000 -0.00000000 0.50000000 Nd 1 0.33333300 0.66666700 0.25000000 Nd 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
3.432125
32.969154357910156
15.27644157409668
0.238
Nd is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Nd atoms to form a mixture of corner, edge, and face-sharing NdNd₁₂ cuboctahedra. There are six shorter (3.67 Å) and six longer (3.71 Å) Nd-Nd bond lengths. ...
Nd
0.000027
mp-131
P1 3.23923100 3.23923183 5.17222000 90 90 120 Zr 1 0.33333300 0.66666700 0.25000000 Zr 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
4.362319
80.6731948852539
16.72939109802246
0.342
Zr is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Zr is bonded to twelve equivalent Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr₁₂ cuboctahedra. There are six shorter (3.19 Å) and six longer (3.24 Å) Zr-Zr bond lengths.
Zr
0.000016
mp-132
P1 3.94255199 6.50911174 6.79098036 90 90 90 Ca 1 0.99984755 0.75000000 0.16441340 Ca 1 0.50015245 0.75000000 0.66441340 Ca 1 0.00015245 0.25000000 0.83558660 Ca 1 0.49984755 0.25000000 0.33558660
0.00591
0.00591
false
0
true
1.92338
17.465499877929688
11.291458129882812
0.241
Ca is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. Ca is bonded to twelve equivalent Ca atoms to form a mixture of corner, edge, and face-sharing CaCa₁₂ cuboctahedra. There are a spread of Ca-Ca bond distances ranging from 3.93-3.98 Å.
Ca
0.000103
mp-136
P1 2.43415771 2.43415746 3.84193447 90 90 120 Fe 1 0.33333300 0.66666700 0.25000000 Fe 1 0.66666700 0.33333300 0.75000000
0.097806
0.097806
false
0
true
6.267209
{"reuss": 295.207, "voigt": 296.003, "vrh": 295.605}
{"reuss": 179.398, "voigt": 181.557, "vrh": 180.477}
0.246
Fe is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Fe is bonded to twelve equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeFe₁₂ cuboctahedra. There are six shorter (2.38 Å) and six longer (2.43 Å) Fe-Fe bond lengths.
Fe
null
mp-139
P1 4.30119916 4.30119785 7.04455701 90 90 120 Sr 1 0.33333300 0.66666700 0.25000000 Sr 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
1.566087
8.36378288269043
8.233135223388672
0.227
Sr is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Sr is bonded to twelve equivalent Sr atoms to form a mixture of corner, edge, and face-sharing SrSr₁₂ cuboctahedra. There are six shorter (4.30 Å) and six longer (4.31 Å) Sr-Sr bond lengths.
Sr
-0.000026
mp-143
P1 3.56432007 3.56431962 5.48957262 90 90 120 Tm 1 0.33333300 0.66666700 0.25000000 Tm 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
2.959081
43.523719787597656
22.826475143432617
0.22
Tm is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Tm is bonded to twelve equivalent Tm atoms to form a mixture of corner, edge, and face-sharing TmTm₁₂ cuboctahedra. There are six shorter (3.43 Å) and six longer (3.56 Å) Tm-Tm bond lengths.
Tm
0.000024
mp-144
P1 3.61507932 3.61508049 5.54247846 90 90 120 Ho 1 0.33333300 0.66666700 0.25000000 Ho 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
3.057353
43.264251708984375
22.95590591430664
0.23
Ho is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Ho is bonded to twelve equivalent Ho atoms to form a mixture of corner, edge, and face-sharing HoHo₁₂ cuboctahedra. There are six shorter (3.47 Å) and six longer (3.62 Å) Ho-Ho bond lengths.
Ho
0.000021
mp-145
P1 3.51805196 3.51805238 5.44608434 90 90 120 Lu 1 0.33333300 0.66666700 0.25000000 Lu 1 0.66666700 0.33333300 0.75000000
0.000737
0.000737
false
0
true
2.884914
46.24165344238281
26.745716094970703
null
Lu is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Lu is bonded to twelve equivalent Lu atoms to form a mixture of corner, edge, and face-sharing LuLu₁₂ cuboctahedra. There are six shorter (3.40 Å) and six longer (3.52 Å) Lu-Lu bond lengths.
Lu
0.000027
mp-153
P1 3.17202372 3.17202285 5.14120490 90 90 120 Mg 1 0.33333300 0.66666700 0.25000000 Mg 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
2.038467
38.798133850097656
19.600811004638672
0.226
Mg is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Mg is bonded to twelve equivalent Mg atoms to form a mixture of corner, edge, and face-sharing MgMg₁₂ cuboctahedra. There are six shorter (3.16 Å) and six longer (3.17 Å) Mg-Mg bond lengths.
Mg
0.000075
mp-155
P1 3.64193359 3.64193159 5.90171530 90 90 120 Gd 1 0.33333300 0.66666700 0.25000000 Gd 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
3.121609
69.39034271240234
26.11069679260254
null
Gd is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Gd is bonded to twelve equivalent Gd atoms to form a mixture of corner, edge, and face-sharing GdGd₁₂ cuboctahedra. There are six shorter (3.62 Å) and six longer (3.64 Å) Gd-Gd bond lengths.
Gd
0.000091
mp-165
P1 3.83132107 3.83131386 6.33262200 90.0007 89.9993 120 Si 1 0.66668300 0.33331700 0.50001200 Si 1 0.00001500 0.99998500 0.00000900 Si 1 0.66668300 0.33331800 0.87399300 Si 1 0.00002000 0.99998100 0.37398600
0.013607
0.013607
false
0.4389
false
5.895782
88.24028778076172
58.64213562011719
0.219
Si is Lonsdaleite structured and crystallizes in the hexagonal P6₃/mmc space group. Si is bonded to four equivalent Si atoms to form corner-sharing SiSi₄ tetrahedra. There are three shorter (2.35 Å) and one longer (2.37 Å) Si-Si bond length.
Si
0.000009
mp-18
P1 3.67247543 3.67247645 5.60143055 90 90 120 Tb 1 0.33333300 0.66666700 0.25000000 Tb 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
3.300571
40.70497131347656
21.165321350097656
0.243
Tb is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Tb is bonded to twelve equivalent Tb atoms to form a mixture of corner, edge, and face-sharing TbTb₁₂ cuboctahedra. There are six shorter (3.51 Å) and six longer (3.67 Å) Tb-Tb bond lengths.
Tb
0.000026
mp-19981
P1 3.65552046 3.65552083 11.77960696 90 90 120 Gd 1 -0.00000000 0.00000000 0.00000000 Gd 1 -0.00000000 0.00000000 0.50000000 Gd 1 0.33333300 0.66666700 0.24808348 Gd 1 0.66666700 0.33333300 0.75191652
0.041147
0.041147
false
0
true
3.069357
69.33955383300781
26.443225860595703
null
Gd is alpha La structured and crystallizes in the trigonal P̅3m1 space group. There are four inequivalent Gd sites. In the first Gd site, Gd is bonded to twelve Gd atoms to form a mixture of corner, edge, and face-sharing GdGd₁₂ cuboctahedra. There are six shorter (3.60 Å) and six longer (3.66 Å) Gd-Gd bond lengths. In...
Gd
0.000092
mp-20372
P1 3.32086356 3.32086191 10.85596545 90 90 120 Ce 1 -0.00000000 -0.00000000 0.00000000 Ce 1 -0.00000000 -0.00000000 0.50000000 Ce 1 0.33333300 0.66666700 0.24987251 Ce 1 0.66666700 0.33333300 0.75012749
0.074905
0.074905
false
0
true
9.062699
35.99762725830078
27.613855361938477
0.22
Ce is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form a mixture of corner, edge, and face-sharing CeCe₁₂ cuboctahedra. All Ce-Ce bond lengths are 3.32 Å. In the second Ce site, Ce is bonded to t...
Ce
0.000018
mp-20736
P1 3.16350591 3.16350469 5.86615312 90 90 120 Ce 1 0.33333300 0.66666700 0.25000000 Ce 1 0.66666700 0.33333300 0.75000000
0.108817
0.108817
false
0
true
9.802079
{"reuss": 31.852, "voigt": 32.021, "vrh": 31.937}
{"reuss": 22.503, "voigt": 42.034, "vrh": 32.268}
0.122
Ce is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Ce is bonded to twelve equivalent Ce atoms to form a mixture of corner, edge, and face-sharing CeCe₁₂ cuboctahedra. There are six shorter (3.16 Å) and six longer (3.46 Å) Ce-Ce bond lengths.
Ce
null
mp-20745
P1 3.47159100 3.47158925 5.99738957 90 90 120 Pb 1 0.33333300 0.66666700 0.25000000 Pb 1 0.66666700 0.33333300 0.75000000
0.020497
0.020497
false
0
true
6.934476
39.49314498901367
12.114126205444336
0.365
Pb is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Pb is bonded to twelve equivalent Pb atoms to form a mixture of corner, edge, and face-sharing PbPb₁₂ cuboctahedra. There are six shorter (3.47 Å) and six longer (3.61 Å) Pb-Pb bond lengths.
Pb
0.000084
mp-21462
P1 4.01206331 4.01206331 6.34072505 90 90 120.295 Eu 1 0.83686714 0.16313286 0.75000000 Eu 1 0.16313286 0.83686714 0.25000000
0
0
true
0
true
1.739296
13.961377143859863
10.841387748718262
null
Eu is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. Eu is bonded to twelve equivalent Eu atoms to form a mixture of corner, edge, and face-sharing EuEu₁₂ cuboctahedra. There are a spread of Eu-Eu bond distances ranging from 3.90-4.01 Å.
Eu
0.002921
mp-23156
P1 2.84247426 2.84247319 4.62489663 90 90 120 He 1 0.33333190 0.66666885 0.24999902 He 1 0.66666810 0.33333115 0.75000098
0.00151
0.00151
false
17.7675
false
-13.853027
null
null
null
He is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is zero-dimensional and consists of two He clusters. He is bonded in a 1-coordinate geometry to atoms.
He
null
mp-23907
P1 3.90039800 3.90039821 6.35569100 90 90 120 H 1 0.33333300 0.66666700 0.25000000 H 1 0.66666700 0.33333300 0.75000000
2.330814
2.330814
false
7.4848
false
-6.662299
{"reuss": 0.101, "voigt": 0.101, "vrh": 0.101}
{"reuss": 0.023, "voigt": 0.025, "vrh": 0.024}
0.39
H₂ is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is zero-dimensional and consists of two H₂ clusters. H is bonded in a 1-coordinate geometry to atoms.
H2
null
mp-24504
P1 3.84013018 3.84013067 5.04666155 90 90 120 H 1 0.33333300 0.66666700 0.17649588 H 1 0.66666700 0.33333300 0.67649588 H 1 0.66666700 0.33333300 0.82350412 H 1 0.33333300 0.66666700 0.32350412
0.00244
0.00244
false
8.0699
false
-7.606728
6.721469879150391
4.094358444213867
0.276
H₂ is Lonsdaleite structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is zero-dimensional and consists of two H₂ clusters. H is bonded in a single-bond geometry to one H atom. The H-H bond length is 0.74 Å.
H2
-0.000074
mp-26
P1 3.79631058 3.79631241 12.04125753 90 90 120 La 1 -0.00000000 0.00000000 0.00000000 La 1 -0.00000000 0.00000000 0.50000000 La 1 0.33333300 0.66666700 0.25000000 La 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
7.954043
25.562252044677734
15.86359691619873
0.231
La is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent La sites. In the first La site, La is bonded to twelve La atoms to form a mixture of corner, edge, and face-sharing LaLa₁₂ cuboctahedra. There are six shorter (3.72 Å) and six longer (3.80 Å) La-La bond lengths. ...
La
0.000043
mp-2646990
P1 2.78292900 2.78292857 4.95412300 90 90 120 W 1 0.00000000 0.00000000 0.00000000 W 1 0.66666700 0.33333300 0.50000000
0.496045
0.496045
false
0
true
6.649237
null
null
null
W is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. W is bonded to twelve equivalent W atoms to form a mixture of corner, edge, and face-sharing WW₁₂ cuboctahedra. There are six shorter (2.78 Å) and six longer (2.95 Å) W-W bond lengths.
W
null
mp-2646993
P1 2.73097900 2.73097908 4.42848900 90 90 120 Rh 1 0.00000000 0.00000000 0.00000000 Rh 1 0.66666700 0.33333300 0.50000000
0.059015
0.059015
false
0
true
6.875093
null
null
null
Rh is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Rh is bonded to twelve equivalent Rh atoms to form a mixture of corner, edge, and face-sharing RhRh₁₂ cuboctahedra. There are six shorter (2.72 Å) and six longer (2.73 Å) Rh-Rh bond lengths.
Rh
null
mp-2646997
P1 2.78366500 2.78366509 4.62889300 90 90 120 Pd 1 0.00000000 0.00000000 0.00000000 Pd 1 0.66666700 0.33333300 0.50000000
0.022573
0.022573
false
0
true
4.410837
null
null
null
Pd is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Pd is bonded to twelve equivalent Pd atoms to form a mixture of corner, edge, and face-sharing PdPd₁₂ cuboctahedra. There are six shorter (2.78 Å) and six longer (2.82 Å) Pd-Pd bond lengths.
Pd
null
mp-2647008
P1 2.81245500 2.81245570 4.86685000 90 90 120 Al 1 0.00000000 0.00000000 0.00000000 Al 1 0.66666700 0.33333300 0.50000000
0.032078
0.032078
false
0
true
7.889272
null
null
null
Al is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Al is bonded to twelve equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlAl₁₂ cuboctahedra. There are six shorter (2.81 Å) and six longer (2.93 Å) Al-Al bond lengths.
Al
null
mp-2647013
P1 2.76806600 2.76806559 4.87544000 90 90 120 Mo 1 0.00000000 0.00000000 0.00000000 Mo 1 0.66666700 0.33333300 0.50000000
0.429179
0.429179
false
0
true
7.956261
null
null
null
Mo is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Mo is bonded to twelve equivalent Mo atoms to form a mixture of corner, edge, and face-sharing MoMo₁₂ cuboctahedra. There are six shorter (2.77 Å) and six longer (2.91 Å) Mo-Mo bond lengths.
Mo
null
mp-2647022
P1 2.76066600 2.76066523 4.79213400 90 90 120 Pt 1 0.00000000 0.00000000 0.00000000 Pt 1 0.66666700 0.33333300 0.50000000
0.069094
0.069094
false
0
true
7.153639
null
null
null
Pt is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Pt is bonded to twelve equivalent Pt atoms to form a mixture of corner, edge, and face-sharing PtPt₁₂ cuboctahedra. There are six shorter (2.76 Å) and six longer (2.88 Å) Pt-Pt bond lengths.
Pt
null
mp-2647025
P1 2.48364600 2.48364554 4.02619500 90 90 120 Mn 1 0.00000000 0.00000000 0.00000000 Mn 1 0.66666700 0.33333300 0.50000000
0.052632
0.052632
false
0
true
6.454577
null
null
null
Mn is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Mn is bonded to twelve equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnMn₁₂ cuboctahedra. There are six shorter (2.47 Å) and six longer (2.48 Å) Mn-Mn bond lengths.
Mn
null
mp-2647032
P1 2.75137800 2.75137779 4.46229000 90 90 120 Ir 1 0.00000000 0.00000000 0.00000000 Ir 1 0.66666700 0.33333300 0.50000000
0.062917
0.062917
false
0
true
9.965663
null
null
null
Ir is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Ir is bonded to twelve equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrIr₁₂ cuboctahedra. There are six shorter (2.74 Å) and six longer (2.75 Å) Ir-Ir bond lengths.
Ir
null
mp-2647044
P1 2.90037200 2.90037215 5.16627400 90 90 120 Ta 1 0.00000000 0.00000000 0.00000000 Ta 1 0.66666700 0.33333300 0.50000000
0.285147
0.285147
false
0
true
5.538734
null
null
null
Ta is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Ta is bonded to twelve equivalent Ta atoms to form a mixture of corner, edge, and face-sharing TaTa₁₂ cuboctahedra. There are six shorter (2.90 Å) and six longer (3.08 Å) Ta-Ta bond lengths.
Ta
null
mp-2647074
P1 2.60429400 2.60429421 4.72333600 90 90 120 V 1 0.00000000 0.00000000 0.00000000 V 1 0.66666700 0.33333300 0.50000000
0.253785
0.253785
false
0
true
5.936511
null
null
null
V is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. V is bonded to twelve equivalent V atoms to form a mixture of corner, edge, and face-sharing VV₁₂ cuboctahedra. There are six shorter (2.60 Å) and six longer (2.80 Å) V-V bond lengths.
V
null
mp-2647103
P1 2.88126300 2.88126329 5.26780500 90 90 120 Nb 1 0.00000000 0.00000000 0.00000000 Nb 1 0.66666700 0.33333300 0.50000000
0.302518
0.302518
false
0
true
4.947525
null
null
null
Nb is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Nb is bonded to twelve equivalent Nb atoms to form a mixture of corner, edge, and face-sharing NbNb₁₂ cuboctahedra. There are six shorter (2.88 Å) and six longer (3.12 Å) Nb-Nb bond lengths.
Nb
null
mp-33
P1 2.70782643 2.70782626 4.26810178 90 90 120 Ru 1 0.33333300 0.66666700 0.25000000 Ru 1 0.66666700 0.33333300 0.75000000
0
0
true
0
true
8.371856
312.3394775390625
146.39163208007812
0.241
Ru is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Ru is bonded to twelve equivalent Ru atoms to form a mixture of corner, edge, and face-sharing RuRu₁₂ cuboctahedra. There are six shorter (2.65 Å) and six longer (2.71 Å) Ru-Ru bond lengths.
Ru
0.000022