material_id stringlengths 4 10 | structure stringlengths 81 16.5k | energy_above_hull float64 -0 9.71 | formation_energy_per_atom float64 -5.15 8.99 | is_stable bool 2
classes | band_gap float64 0 17.9 | is_metal bool 2
classes | efermi float64 -14.02 19.4 ⌀ | bulk_modulus stringlengths 5 85 ⌀ | shear_modulus stringlengths 4 75 ⌀ | homogeneous_poisson float64 -179.36 82.9 ⌀ | description stringlengths 152 69.2k | formula_pretty stringlengths 1 25 | thermal_expansion_300k float64 -0.06 0.02 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-38 | P1
3.74830739 3.74830527 12.01424671
90 90 120
Pr 1 0.00000000 0.00000000 0.00000000
Pr 1 0.00000000 0.00000000 0.50000000
Pr 1 0.33333300 0.66666700 0.25000000
Pr 1 0.66666700 0.33333300 0.75000000 | 0.014566 | 0.014566 | false | 0 | true | 3.57403 | 32.809207916259766 | 15.748262405395508 | 0.244 | Pr is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Pr atoms to form a mixture of corner, edge, and face-sharing PrPr₁₂ cuboctahedra. There are six shorter (3.70 Å) and six longer (3.75 Å) Pr-Pr bond lengths. ... | Pr | 0.000026 |
mp-46 | P1
2.93573124 2.93573261 4.64085615
90 90 120
Ti 1 0.33333300 0.66666700 0.25000000
Ti 1 0.66666700 0.33333300 0.75000000 | 0.01517 | 0.01517 | false | 0 | true | 6.013004 | 115.2620849609375 | 25.956676483154297 | 0.313 | Ti is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Ti is bonded to twelve equivalent Ti atoms to form a mixture of corner, edge, and face-sharing TiTi₁₂ cuboctahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Ti-Ti bond lengths. | Ti | 0.000013 |
mp-47 | P1
2.50330288 2.50330276 4.16896881
90 90 120
C 1 0.33333300 0.66666700 0.06280535
C 1 0.66666700 0.33333300 0.56280535
C 1 0.66666700 0.33333300 0.93719465
C 1 0.33333300 0.66666700 0.43719465 | 0.139477 | 0.139477 | false | 3.3395 | false | 10.286739 | {"reuss": 435.355, "voigt": 435.393, "vrh": 435.374} | {"reuss": 521.623, "voigt": 529.67, "vrh": 525.646} | 0.07 | C is Lonsdaleite structured and crystallizes in the hexagonal P6₃/mmc space group. C is bonded to four equivalent C atoms to form corner-sharing CC₄ tetrahedra. There are three shorter (1.54 Å) and one longer (1.56 Å) C-C bond length. | C | null |
mp-48 | P1
2.46729100 2.46729152 7.80307300
90 90 120
C 1 0.00000000 0.00000000 0.25000000
C 1 0.00000000 0.00000000 0.75000000
C 1 0.33333300 0.66666700 0.25000000
C 1 0.66666700 0.33333300 0.75000000 | 0.003122 | 0.003122 | false | 0 | true | 3.995843 | 117.81841278076172 | 98.02350616455078 | 0.192 | C is graphite structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is two-dimensional and consists of two C sheets 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-49 | P1
2.74613393 2.74613453 4.32631422
90 90 120
Os 1 0.33333300 0.66666700 0.25000000
Os 1 0.66666700 0.33333300 0.75000000 | 0 | 0 | true | 0 | true | 8.56779 | 415.57562255859375 | 185.64468383789062 | 0.246 | Os is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Os is bonded to twelve equivalent Os atoms to form a mixture of corner, edge, and face-sharing OsOs₁₂ cuboctahedra. There are six shorter (2.68 Å) and six longer (2.75 Å) Os-Os bond lengths. | Os | 0.000015 |
mp-54 | P1
2.47199984 2.47199997 4.02114408
90 90 120
Co 1 0.33333300 0.66666700 0.25000000
Co 1 0.66666700 0.33333300 0.75000000 | 0.025099 | 0.025099 | false | 0 | true | 5.23998 | 209.43768310546875 | 101.10275268554688 | 0.54 | Co is Magnesium structured and crystallizes in the hexagonal P6₃/mmc 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 2.47 Å. | Co | 0.000051 |
mp-56 | P1
4.62615015 4.63030743 7.29467849
90 90 119.97
Ba 1 0.83290564 0.16581228 0.75000000
Ba 1 0.16709436 0.83418772 0.25000000 | 0.015973 | 0.015973 | false | 0 | true | 1.725973 | 13.342246055603027 | 7.456394195556641 | 0.257 | Ba is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. Ba is bonded to twelve equivalent Ba atoms to form a mixture of corner, edge, and face-sharing BaBa₁₂ cuboctahedra. There are a spread of Ba-Ba bond distances ranging from 4.52-4.63 Å. | Ba | -0.000042 |
mp-567365 | P1
4.14901700 4.14901714 6.74585800
90 90 120
Kr 1 0.33333300 0.66666700 0.25000000
Kr 1 0.66666700 0.33333300 0.75000000 | 0.00738 | 0.00738 | false | 7.1771 | false | -5.864576 | null | null | null | Kr is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is zero-dimensional and consists of two Kr clusters. Kr is bonded in a 1-coordinate geometry to atoms. | Kr | null |
mp-568145 | P1
3.98617119 3.98617160 6.62485825
90 90 120
Ar 1 0.33333300 0.66666700 0.25000000
Ar 1 0.66666700 0.33333300 0.75000000 | 0.003445 | 0.003445 | false | 8.4898 | false | -5.697915 | null | null | null | Ar is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is zero-dimensional and consists of two Ar clusters. Ar is bonded in a 1-coordinate geometry to atoms. | Ar | null |
mp-570510 | P1
4.54939700 4.54939643 7.36500100
90 90 120
Xe 1 0.33333300 0.66666700 0.25000000
Xe 1 0.66666700 0.33333300 0.75000000 | 0.000158 | 0.000158 | false | 6.1917 | false | -6.909076 | {"reuss": 0.641, "voigt": 0.646, "vrh": 0.643} | {"reuss": 0.266, "voigt": 0.27, "vrh": 0.268} | 0.317 | Xe is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is zero-dimensional and consists of two Xe clusters. Xe is bonded in a 1-coordinate geometry to atoms. | Xe | null |
mp-570752 | P1
5.17024700 5.17024704 3.84952500
90 90 120
H 1 0.33333300 0.66666700 0.25000000
H 1 0.66666700 0.33333300 0.75000000 | 2.334901 | 2.334901 | false | 6.6359 | false | -6.408735 | {"reuss": -0.019, "voigt": 0.076, "vrh": 0.028} | {"reuss": -0.002, "voigt": 0.031, "vrh": 0.015} | 0.279 | H₂ is Indium-like 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-571249 | P1
3.59371968 3.59371977 17.44058705
90 90 120
Tb 1 0.66666700 0.33333300 0.91723862
Tb 1 0.00000000 0.00000000 0.25000000
Tb 1 0.66666700 0.33333300 0.58276138
Tb 1 0.33333300 0.66666700 0.41723862
Tb 1 0.00000000 0.00000000 0.75000000
Tb 1 0.33333300 0.66666700 0.08276138 | 0.001572 | 0.001572 | false | 0 | true | 3.347609 | 40.66636657714844 | 21.000225067138672 | 0.229 | Tb is alpha La-like structured and crystallizes in the hexagonal P6₃/mmc space group. There are five inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Tb atoms to form a mixture of corner, edge, and face-sharing TbTb₁₂ cuboctahedra. There are a spread of Tb-Tb bond distances ranging from 3.56-3.59 Å. ... | Tb | 0.000024 |
mp-604318 | P1
4.76843464 4.76843362 15.69920123
90 90 120
K 1 -0.00000000 -0.00000000 -0.00000000
K 1 0.33333300 0.66666700 0.75000000
K 1 -0.00000000 -0.00000000 0.50000000
K 1 0.66666700 0.33333300 0.25000000 | 0.008703 | 0.008703 | false | 0 | true | 0.039133 | 35.7296028137207 | 12.18958854675293 | 0.305 | K is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent K sites. In the first K site, K is bonded to twelve K atoms to form a mixture of corner, edge, and face-sharing KK₁₂ cuboctahedra. There are six shorter (4.77 Å) and six longer (4.79 Å) K-K bond lengths. In the se... | K | 0.000148 |
mp-604321 | P1
5.08877888 5.08878068 16.88372588
90 90 120
Rb 1 0.00000000 -0.00000000 -0.00000000
Rb 1 0.33333300 0.66666700 0.75000000
Rb 1 0.00000000 -0.00000000 0.50000000
Rb 1 0.66666700 0.33333300 0.25000000 | 0.002236 | 0.002236 | false | 0 | true | 0.08858 | {"reuss": 2.7800000000000002, "voigt": 2.781, "vrh": 2.781} | {"reuss": 1.082, "voigt": 1.158, "vrh": 1.12} | 0.322 | Rb is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Rb sites. In the first Rb site, Rb is bonded to twelve Rb atoms to form a mixture of corner, edge, and face-sharing RbRb₁₂ cuboctahedra. There are six shorter (5.09 Å) and six longer (5.14 Å) Rb-Rb bond lengths. ... | Rb | -0.000001 |
mp-606949 | P1
2.45625014 2.45624978 29.49187870
90 90 119.999
C 1 0.16666513 0.83333487 0.99837180
C 1 0.16666725 0.83333275 0.49837191
C 1 0.16626636 0.83373364 0.73278795
C 1 0.16707200 0.83292800 0.23279033
C 1 0.50028649 0.49971351 0.61583799
C 1 0.83373364 0.16626636 0.23278795
C 1 0.49971351 0.50028649 0.11583799
C 1 0.1669... | 0.006065 | 0.006065 | false | 0 | true | 1.382029 | 101.11546325683594 | 81.26335906982422 | null | C crystallizes in the hexagonal P6₃mc space group. The structure is two-dimensional and consists of six C sheets oriented in the (0, 0, 1) direction. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three equivalent C atoms. All C-C bond lengths are 1.42 Å. In the se... | C | null |
mp-611426 | P1
2.51003140 2.51003199 8.28026261
90 90 120
C 1 0.00000000 -0.00000000 0.59291292
C 1 0.33333300 0.66666700 0.34446448
C 1 -0.00000000 -0.00000000 0.40708708
C 1 0.66666700 0.33333300 0.65553552
C 1 0.00000000 0.00000000 0.90708708
C 1 0.33333300 0.66666700 0.15553552
C 1 0.00000000 0.00000000 0.09291292
C 1 0.666667... | 0.122587 | 0.122587 | false | 4.5218 | false | 9.874812 | {"reuss": 435.554, "voigt": 435.56, "vrh": 435.557} | {"reuss": 521.766, "voigt": 525.632, "vrh": 523.699} | 0.071 | C is diamond-like structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC₄ tetrahedra. All C-C bond lengths are 1.54 Å. In the second C site, C is bonded to four C atoms to form corner-sharing CC₄ te... | C | null |
mp-611448 | P1
2.51255659 2.51255640 12.39243901
90 90 120
C 1 0.66666700 0.33333300 0.35493635
C 1 0.33333300 0.66666700 0.85493635
C 1 0.66666700 0.33333300 0.02076394
C 1 0.33333300 0.66666700 0.64506365
C 1 0.33333300 0.66666700 0.97923606
C 1 0.00000000 -0.00000000 0.68685359
C 1 0.66666700 0.33333300 0.47923606
C 1 0.3333330... | 0.118829 | 0.118829 | false | 4.3998 | false | 9.805921 | null | null | null | C is diamond-like structured and crystallizes in the hexagonal P6₃/mmc space group. There are three inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC₄ tetrahedra. All C-C bond lengths are 1.54 Å. In the second C site, C is bonded to four C atoms to form corner-sharing CC₄ ... | C | null |
mp-616440 | P1
2.51386864 2.51386857 16.50318381
90 90 120
C 1 -0.00000000 -0.00000000 0.95328993
C 1 0.66666700 0.33333300 0.29740964
C 1 0.33333300 0.66666700 0.79740964
C 1 0.66666700 0.33333300 0.20259036
C 1 0.33333300 0.66666700 0.07788748
C 1 0.33333300 0.66666700 0.32878200
C 1 0.33333300 0.66666700 0.42211252
C 1 0.666667... | 0.117238 | 0.117238 | false | 4.3668 | false | 9.821462 | {"reuss": 435.362, "voigt": 435.363, "vrh": 435.362} | {"reuss": 521.823, "voigt": 524.11, "vrh": 522.967} | 0.071 | C is diamond-like structured and crystallizes in the hexagonal P6₃/mmc space group. There are four inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC₄ tetrahedra. All C-C bond lengths are 1.54 Å. In the second C site, C is bonded to four C atoms to form corner-sharing CC₄ t... | C | null |
mp-639727 | P1
5.56590765 5.56590949 18.52157517
90 90 120
Cs 1 0.00000000 0.00000000 -0.00000000
Cs 1 0.33333300 0.66666700 0.25000000
Cs 1 0.00000000 0.00000000 0.50000000
Cs 1 0.66666700 0.33333300 0.75000000 | 0.019848 | 0.019848 | false | 0 | true | 0.550072 | {"reuss": 1.972, "voigt": 1.972, "vrh": 1.972} | {"reuss": 0.798, "voigt": 0.86, "vrh": 0.8290000000000001} | 0.316 | Cs is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve 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... | Cs | 0 |
mp-67 | P1
3.29122591 3.29122399 5.33257239
90 90 120
Sc 1 0.33333300 0.66666700 0.25000000
Sc 1 0.66666700 0.33333300 0.75000000 | 0 | 0 | true | 0 | true | 3.775145 | 52.671356201171875 | 26.751991271972656 | 0.253 | Sc is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Sc is bonded to twelve equivalent Sc atoms to form a mixture of corner, edge, and face-sharing ScSc₁₂ cuboctahedra. There are six shorter (3.27 Å) and six longer (3.29 Å) Sc-Sc bond lengths. | Sc | 0.000028 |
mp-672233 | P1
4.16723249 4.16723313 7.00600351
90 90 120
N 1 0.33333300 0.66666700 0.32893004
N 1 0.33333300 0.66666700 0.17106996
N 1 0.66666700 0.33333300 0.82893004
N 1 0.66666700 0.33333300 0.67106996 | 0.011451 | 0.011451 | false | 6.5645 | false | -6.128252 | 31.933849334716797 | 20.71735382080078 | 0.477 | N₂ is Lonsdaleite 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 single-bond geometry to one N atom. The N-N bond length is 1.11 Å. | N2 | -0.000001 |
mp-68 | P1
3.69866895 3.69866958 5.79920785
90 90 120
Sm 1 0.33333300 0.66666700 0.25000000
Sm 1 0.66666700 0.33333300 0.75000000 | 0.019146 | 0.019146 | false | 0 | true | 3.11717 | 36.66542053222656 | 20.3714599609375 | 0.27 | Sm is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Sm is bonded to twelve equivalent Sm atoms to form a mixture of corner, edge, and face-sharing SmSm₁₂ cuboctahedra. There are six shorter (3.60 Å) and six longer (3.70 Å) Sm-Sm bond lengths. | Sm | 0.000017 |
mp-69 | P1
3.64968901 3.64968872 11.72085632
90 90 120
Sm 1 0.00000000 0.00000000 0.00000000
Sm 1 0.00000000 0.00000000 0.50000000
Sm 1 0.33333300 0.66666700 0.25000000
Sm 1 0.66666700 0.33333300 0.75000000 | 0 | 0 | true | 0 | true | 3.122657 | 36.707000732421875 | 20.35415267944336 | 0.231 | Sm is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to twelve Sm atoms to form a mixture of corner, edge, and face-sharing SmSm₁₂ cuboctahedra. There are six shorter (3.61 Å) and six longer (3.65 Å) Sm-Sm bond lengths. ... | Sm | 0.000016 |
mp-79 | P1
2.61436012 2.61435948 4.87316102
90 90 120
Zn 1 0.33333300 0.66666700 0.25000000
Zn 1 0.66666700 0.33333300 0.75000000 | 0 | 0 | true | 0 | true | 3.298333 | 75.60057067871094 | 19.055267333984375 | -1.153 | Zn is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Zn is bonded to twelve equivalent Zn atoms to form a mixture of corner, edge, and face-sharing ZnZn₁₂ cuboctahedra. There are six shorter (2.61 Å) and six longer (2.87 Å) Zn-Zn bond lengths. | Zn | 0.000102 |
mp-80 | P1
3.35453224 3.35453260 5.47016065
90 90 120
Sb 1 0.33333300 0.66666700 0.25000000
Sb 1 0.66666700 0.33333300 0.75000000 | 0.290332 | 0.290332 | false | 0 | true | 8.652043 | {"reuss": 148.894, "voigt": 128.406, "vrh": 138.65} | {"reuss": 40.324, "voigt": -59.983, "vrh": -9.829} | 0.536 | Sb is Magnesium structured and crystallizes in the hexagonal P6₃/mmc 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-82 | P1
3.49734068 3.49733836 5.64656168
90 90 120
Tl 1 0.33333300 0.66666700 0.25000000
Tl 1 0.66666700 0.33333300 0.75000000 | 0 | 0 | true | 0 | true | 5.59676 | 25.021461486816406 | 7.143657684326172 | 0.315 | Tl is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Tl is bonded to twelve equivalent Tl atoms to form a mixture of corner, edge, and face-sharing TlTl₁₂ cuboctahedra. There are six shorter (3.47 Å) and six longer (3.50 Å) Tl-Tl bond lengths. | Tl | 0.00783 |
mp-8566 | P1
2.91113179 2.91113116 9.46370874
90 90 120
Ag 1 -0.00000000 -0.00000000 0.00000000
Ag 1 -0.00000000 -0.00000000 0.50000000
Ag 1 0.33333300 0.66666700 0.25000000
Ag 1 0.66666700 0.33333300 0.75000000 | 0 | 0 | true | 0 | true | 3.12011 | 88.02511596679688 | 30.02617645263672 | 0.338 | Ag is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form a mixture of corner, edge, and face-sharing AgAg₁₂ cuboctahedra. There are six shorter (2.90 Å) and six longer (2.91 Å) Ag-Ag bond lengths. ... | Ag | 0.000075 |
mp-862690 | P1
4.04604073 4.04604080 13.01703648
90 90 120
Ac 1 -0.00000000 -0.00000000 0.00000000
Ac 1 0.33333400 0.66666800 0.25000000
Ac 1 -0.00000000 -0.00000000 0.50000000
Ac 1 0.66666700 0.33333300 0.75000000 | 0 | 0 | true | 0 | true | 6.12811 | {"reuss": 24.645, "voigt": 24.652, "vrh": 24.648} | {"reuss": 17.076, "voigt": 17.367, "vrh": 17.221} | 0.217 | Ac is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Ac sites. In the first Ac site, Ac is bonded to twelve Ac atoms to form a mixture of corner, edge, and face-sharing AcAc₁₂ cuboctahedra. There are six shorter (4.01 Å) and six longer (4.05 Å) Ac-Ac bond lengths. ... | Ac | null |
mp-867200 | P1
3.67618102 3.67618110 11.79911146
90 90 120
Pm 1 0.00000000 0.00000000 -0.00000000
Pm 1 0.33333400 0.66666700 0.25000000
Pm 1 0.00000000 0.00000000 0.50000000
Pm 1 0.66666600 0.33333200 0.75000000 | 0 | 0 | true | 0 | true | 3.364636 | {"reuss": 35.282, "voigt": 35.283, "vrh": 35.282} | {"reuss": 22.64, "voigt": 23.099, "vrh": 22.869} | 0.233 | Pm is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to twelve Pm atoms to form a mixture of corner, edge, and face-sharing PmPm₁₂ cuboctahedra. There are six shorter (3.63 Å) and six longer (3.68 Å) Pm-Pm bond lengths. ... | Pm | null |
mp-867202 | P1
4.30120395 4.30120394 14.18482419
90 90 120
Sr 1 -0.00000000 -0.00000000 -0.00000000
Sr 1 0.33333400 0.66666800 0.25000000
Sr 1 -0.00000000 -0.00000000 0.50000000
Sr 1 0.66666600 0.33333300 0.75000000 | 0.026956 | 0.026956 | false | 0 | true | 1.626267 | 8.374099731445312 | 8.243409156799316 | 0.249 | Sr is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Sr atoms to form a mixture of corner, edge, and face-sharing SrSr₁₂ cuboctahedra. There are six shorter (4.30 Å) and six longer (4.33 Å) Sr-Sr bond lengths. ... | Sr | -0.000026 |
mp-867351 | P1
2.73935562 2.73935496 8.76968444
90 90 120
Tc 1 -0.00000000 -0.00000000 -0.00000000
Tc 1 0.33333300 0.66666600 0.25000000
Tc 1 -0.00000000 -0.00000000 0.50000000
Tc 1 0.66666600 0.33333300 0.75000000 | 0.004149 | 0.004149 | false | 0 | true | 8.239295 | {"reuss": 299.666, "voigt": 299.675, "vrh": 299.67} | {"reuss": 148.995, "voigt": 150.948, "vrh": 149.971} | 0.286 | Tc is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to twelve Tc atoms to form a mixture of corner, edge, and face-sharing TcTc₁₂ cuboctahedra. There are six shorter (2.70 Å) and six longer (2.74 Å) Tc-Tc bond lengths. ... | Tc | null |
mp-87 | P1
3.57410246 3.92001285 2.26946274
90 90 90
Be 1 0.75000846 0.33304792 0.24982156
Be 1 0.24999154 0.66695208 0.24982156
Be 1 0.25000846 0.16695208 0.75017844
Be 1 0.74999154 0.83304792 0.75017844 | 0 | 0 | true | 0 | true | 4.363531 | 123.83103942871094 | 135.2159423828125 | 0.093 | Be is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Be is bonded to twelve equivalent Be atoms to form a mixture of corner, edge, and face-sharing BeBe₁₂ cuboctahedra. There are six shorter (2.21 Å) and six longer (2.26 Å) Be-Be bond lengths. | Be | 0.000017 |
mp-88 | P1
3.64062192 3.64062204 5.57643651
90 90 120
Dy 1 0.33333300 0.66666700 0.25000000
Dy 1 0.66666700 0.33333300 0.75000000 | 0 | 0 | true | 0 | true | 3.167047 | 43.67647171020508 | 22.575206756591797 | 0.23 | Dy is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Dy is bonded to twelve equivalent Dy atoms to form a mixture of corner, edge, and face-sharing DyDy₁₂ cuboctahedra. There are six shorter (3.49 Å) and six longer (3.64 Å) Dy-Dy bond lengths. | Dy | 0.000024 |
mp-89 | P1
2.44359144 2.44359147 4.48165159
90 90 120
Cr 1 0.33333300 0.66666700 0.25000000
Cr 1 0.66666700 0.33333300 0.75000000 | 0.42034 | 0.42034 | false | 0 | true | 6.492348 | null | null | null | Cr is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Cr is bonded to twelve equivalent Cr atoms to form a mixture of corner, edge, and face-sharing CrCr₁₂ cuboctahedra. There are six shorter (2.44 Å) and six longer (2.65 Å) Cr-Cr bond lengths. | Cr | null |
mp-94 | P1
2.95847441 2.95847523 5.88592793
90 90 120
Cd 1 0.33333300 0.66666700 0.25000000
Cd 1 0.66666700 0.33333300 0.75000000 | 0 | 0 | true | 0 | true | 2.598153 | 40.11049270629883 | 8.174148559570312 | 0.355 | Cd is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Cd is bonded to twelve equivalent Cd atoms to form a mixture of corner, edge, and face-sharing CdCd₁₂ cuboctahedra. There are six shorter (2.96 Å) and six longer (3.40 Å) Cd-Cd bond lengths. | Cd | -0.000077 |
mp-971769 | P1
3.51299116 3.51298954 11.24748319
90 90 120
Tm 1 -0.00000000 0.00000000 0.99997955
Tm 1 0.33333300 0.66666700 0.25000000
Tm 1 -0.00000000 0.00000000 0.50002045
Tm 1 0.66666600 0.33333300 0.75000000 | 0.029579 | 0.029579 | false | 0 | true | 3.051658 | 43.55359649658203 | 22.673572540283203 | null | Tm is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Tm atoms to form a mixture of corner, edge, and face-sharing TmTm₁₂ cuboctahedra. There are six shorter (3.47 Å) and six longer (3.51 Å) Tm-Tm bond lengths. ... | Tm | 0.000027 |
mp-972373 | P1
3.50863720 3.50863796 11.26560463
90 90 120
Tl 1 -0.00000000 -0.00000000 -0.00000000
Tl 1 0.33333400 0.66666800 0.25000000
Tl 1 -0.00000000 -0.00000000 0.50000000
Tl 1 0.66666600 0.33333400 0.75000000 | 0.008595 | 0.008595 | false | 0 | true | 5.609885 | 25.426311492919922 | 7.271904945373535 | 0.611 | Tl is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Tl atoms to form a mixture of corner, edge, and face-sharing TlTl₁₂ cuboctahedra. There are six shorter (3.47 Å) and six longer (3.51 Å) Tl-Tl bond lengths. ... | Tl | 0.008205 |
mp-973111 | P1
3.33548513 3.33548443 5.50914292
90 90 120
In 1 0.33333300 0.66666600 0.24999900
In 1 0.66666600 0.33333300 0.75000000 | 0.007147 | 0.007147 | false | 0 | true | 6.501083 | 32.80820846557617 | 7.5638532638549805 | 0.581 | In is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. In is bonded to twelve equivalent In atoms to form a mixture of corner, edge, and face-sharing InIn₁₂ cuboctahedra. There are six shorter (3.34 Å) and six longer (3.36 Å) In-In bond lengths. | In | 0.000063 |
mp-973364 | P1
3.17682632 3.17682601 10.31886201
90 90 120
Mg 1 0.00000000 -0.00000000 0.00000000
Mg 1 0.33333400 0.66666800 0.25000000
Mg 1 0.00000000 -0.00000000 0.50000000
Mg 1 0.66666700 0.33333200 0.75000000 | 0.008571 | 0.008571 | false | 0 | true | 3.478056 | 38.956993103027344 | 19.666568756103516 | 0.226 | Mg is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg₁₂ cuboctahedra. There are six shorter (3.17 Å) and six longer (3.18 Å) Mg-Mg bond lengths. ... | Mg | 0.000076 |
mp-973986 | P1
3.55246869 3.55246822 11.36326606
90 90 120
Ho 1 -0.00000000 0.00000000 0.00000000
Ho 1 0.33333300 0.66666500 0.25000000
Ho 1 -0.00000000 0.00000000 0.50000000
Ho 1 0.66666800 0.33333400 0.75000000 | 0.024432 | 0.024432 | false | 0 | true | 3.170023 | 43.13844299316406 | 22.745380401611328 | 0.225 | Ho is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo₁₂ cuboctahedra. There are six shorter (3.50 Å) and six longer (3.55 Å) Ho-Ho bond lengths. ... | Ho | 0.000022 |
mp-975129 | P1
5.08820802 5.08820593 8.44205798
90 90 120
Rb 1 0.33333400 0.66666700 0.25000100
Rb 1 0.66666700 0.33333200 0.75000100 | 0.010023 | 0.010023 | false | 0 | true | 0.189892 | null | null | null | Rb is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Rb is bonded to twelve equivalent Rb atoms to form a mixture of corner, edge, and face-sharing RbRb₁₂ cuboctahedra. There are six shorter (5.09 Å) and six longer (5.14 Å) Rb-Rb bond lengths. | Rb | 0 |
mp-976347 | P1
4.13182700 4.13182799 13.39963600
90 90 120
Kr 1 0.00000000 0.00000000 0.00000000
Kr 1 0.33333400 0.66666800 0.25000000
Kr 1 0.00000000 0.00000000 0.50000000
Kr 1 0.66666800 0.33333400 0.75000000 | 0.007858 | 0.007858 | false | 7.1523 | false | -6.230743 | null | null | null | Kr is alpha La structured and crystallizes in the hexagonal P6₃/mmc 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-976411 | P1
3.03438553 3.03438582 10.21620767
90 90 120
Li 1 0.00000000 -0.00000000 0.00000100
Li 1 0.33333300 0.66666500 0.25000000
Li 1 0.00000000 -0.00000000 0.49999900
Li 1 0.66666800 0.33333300 0.75000000 | 0.005889 | 0.005889 | false | 0 | true | -0.226823 | 14.583707809448242 | 8.07221508026123 | 0.288 | Li is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form a mixture of corner, edge, and face-sharing LiLi₁₂ cuboctahedra. There are six shorter (3.03 Å) and six longer (3.10 Å) Li-Li bond lengths. ... | Li | 0.000182 |
mp-982370 | P1
3.70038358 3.70038266 12.53732154
90 90 120
Na 1 -0.00000000 -0.00000000 0.00000125
Na 1 0.33333400 0.66666800 0.25000000
Na 1 -0.00000000 -0.00000000 0.49999875
Na 1 0.66666600 0.33333200 0.75000000 | 0.011213 | 0.011213 | false | 0 | true | 0.650584 | 8.665735244750977 | 4.377290725708008 | 0.296 | Na is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Na sites. In the first Na site, Na is bonded to twelve Na atoms to form a mixture of corner, edge, and face-sharing NaNa₁₂ cuboctahedra. There are six shorter (3.70 Å) and six longer (3.79 Å) Na-Na bond lengths. ... | Na | -0.000009 |
mp-989695 | P1
2.53076415 2.53076390 8.26181508
90 90 120
Cu 1 0.00000000 -0.00000000 0.00000000
Cu 1 0.33333400 0.66666700 0.25000100
Cu 1 0.00000000 -0.00000000 0.50000000
Cu 1 0.66666600 0.33333400 0.75000100 | 0.007717 | 0.007717 | false | 0 | true | 6.873138 | 151.78463745117188 | 63.03105163574219 | 0.287 | Cu is alpha La structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form a mixture of corner, edge, and face-sharing CuCu₁₂ cuboctahedra. All Cu-Cu bond lengths are 2.53 Å. In the second Cu site, Cu is bonded to t... | Cu | 0.000051 |
mp-989782 | P1
2.53409606 2.53409728 4.11257100
90 90 120
Cu 1 0.33333500 0.66666900 0.25000000
Cu 1 0.66666700 0.33333400 0.75000100 | 0.01234 | 0.01234 | false | 0 | true | 6.912206 | 152.2386474609375 | 63.165283203125 | null | Cu is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Cu is bonded to twelve equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuCu₁₂ cuboctahedra. There are six shorter (2.52 Å) and six longer (2.53 Å) Cu-Cu bond lengths. | Cu | 0.000051 |
mp-99 | P1
3.58849678 3.58849640 5.50697138
90 90 120
Er 1 0.33333300 0.66666700 0.25000000
Er 1 0.66666700 0.33333300 0.75000000 | 0.012442 | 0.012442 | false | 0 | true | 3.094414 | 45.529327392578125 | 25.47842025756836 | 0.219 | Er is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Er is bonded to twelve equivalent Er atoms to form a mixture of corner, edge, and face-sharing ErEr₁₂ cuboctahedra. There are six shorter (3.45 Å) and six longer (3.59 Å) Er-Er bond lengths. | Er | 0.000026 |
mp-997182 | P1
2.45568889 2.45568889 12.04582282
90 90 120
C 1 0.00000000 -0.00000000 0.00000000
C 1 0.00000000 -0.00000000 0.50000000
C 1 0.66666700 0.33333400 0.00000000
C 1 0.33333300 0.66666600 0.50000000 | 0.014402 | 0.014402 | false | 0.0001 | false | -0.240169 | 77.96761322021484 | 65.16006469726562 | null | C is rhombohedral graphite-like structured and crystallizes in the hexagonal P6₃/mmc space group. The structure is two-dimensional and consists of two C sheets 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-999501 | P1
4.61321355 4.61321355 8.66012900
90 90 120
Na 1 0.33333300 0.66666700 0.25000000
Na 1 0.66666700 0.33333300 0.75000000
Na 1 0.00000000 0.00000000 0.50000000
Na 1 0.00000000 0.00000000 0.00000000 | 0.123969 | 0.123969 | false | 0 | true | 0.073726 | null | null | null | Na is beta Polonium-like structured and crystallizes in the hexagonal P6₃/mmc space group. There are two inequivalent Na sites. In the first Na site, Na is bonded to six equivalent Na atoms to form a mixture of distorted corner and edge-sharing NaNa₆ pentagonal pyramids. All Na-Na bond lengths are 3.43 Å. In the second... | Na | null |
mp-999498 | P1
3.27379265 3.27379265 3.27379265
109.471 109.471 109.471
N 1 0.33168315 0.83168315 0.33168315
N 1 0.50000000 0.50000000 0.16831685
N 1 0.00000000 0.66831685 0.50000000
N 1 0.16831685 -0.00000000 -0.00000000 | 1.468057 | 1.468057 | false | 3.9594 | false | 6.402377 | {"reuss": 273.401, "voigt": 273.401, "vrh": 273.401} | {"reuss": 240.128, "voigt": 246.167, "vrh": 243.147} | 0.157 | N₂ is graphite-like structured and crystallizes in the cubic I2_13 space group. N is bonded in a trigonal non-coplanar geometry to three equivalent N atoms. All N-N bond lengths are 1.41 Å. | N2 | null |
mp-1055423 | P1
3.52780334 4.54355869 4.80465995
69.2508 84.2507 90.6776
Pu 1 0.85710600 0.34036100 0.24774800
Pu 1 0.58177900 0.84119200 0.25181400
Pu 1 0.41854500 0.15879100 0.74830100
Pu 1 0.14257300 0.65965700 0.75213700 | 0.089199 | 0.089199 | false | 0 | true | 17.266811 | null | null | null | Pu is alpha Np-like structured and crystallizes in the triclinic P̅1 space group. There are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 4-coordinate geometry to four Pu atoms. There are a spread of Pu-Pu bond distances ranging from 2.41-2.58 Å. In the second Pu site, Pu is bonded in a 4-coordinat... | Pu | null |
mp-1104795 | P1
9.06856344 10.77047941 6.53978782
82.3695 109.188 58.617
Sb 1 0.00000000 0.00000000 0.00000000
Sb 1 0.50000000 0.50000000 0.00000000
Sb 1 0.00000000 0.50000000 0.50000000
Sb 1 0.50000000 0.00000000 0.50000000
Sb 1 0.28406700 0.54215600 0.36373300
Sb 1 0.71593300 0.45784400 0.63626700
Sb 1 0.91473800 0.77522600 0.917... | 0.333727 | 0.333727 | false | 0 | true | 5.65324 | null | null | null | Sb crystallizes in the triclinic P̅1 space group. There are nine inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four Sb atoms. There are two shorter (2.96 Å) and two longer (3.15 Å) Sb-Sb bond lengths. In the second Sb site, Sb is bonded in a 4-coordinate g... | Sb | null |
mp-1179613 | P1
6.60981900 7.90329113 10.44078889
69.8945 82.5168 70.5304
Sb 1 0.00000000 0.00000000 0.00000000
Sb 1 0.50000000 0.50000000 0.50000000
Sb 1 0.50000000 0.00000000 0.50000000
Sb 1 0.00000000 0.50000000 0.00000000
Sb 1 0.33453500 0.08010100 0.77198400
Sb 1 0.66546500 0.91989900 0.22801600
Sb 1 0.97679600 0.88569000 0.74... | 0.333293 | 0.333293 | false | 0 | true | 5.547575 | null | null | null | Sb crystallizes in the triclinic P̅1 space group. There are nine inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted hexagonal planar geometry to six Sb atoms. There are a spread of Sb-Sb bond distances ranging from 3.02-3.16 Å. In the second Sb site, Sb is bonded in a distorted rectangular see-saw... | Sb | null |
mp-1179618 | P1
6.71448100 8.75801612 9.09884083
106.909 108.466 89.2627
Sb 1 0.00000000 0.00000000 0.00000000
Sb 1 0.00000000 0.50000000 0.50000000
Sb 1 0.50000000 0.50000000 0.00000000
Sb 1 0.50000000 0.00000000 0.50000000
Sb 1 0.38042300 0.24492600 0.12641100
Sb 1 0.61957700 0.75507400 0.87358900
Sb 1 0.90252600 0.20517100 0.763... | 0.234568 | 0.234568 | false | 0 | true | 5.571778 | null | null | null | Sb crystallizes in the triclinic P̅1 space group. There are nine inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted hexagonal planar geometry to six Sb atoms. There are a spread of Sb-Sb bond distances ranging from 3.05-3.19 Å. In the second Sb site, Sb is bonded to six Sb atoms to form SbSb₆ octa... | Sb | null |
mp-118 | P1
5.67111429 11.13696483 11.32047885
93.4739 99.4855 100.798
P 1 0.07157713 0.00122574 0.18154831
P 1 0.92842287 0.99877426 0.81845169
P 1 0.83807914 0.94748356 0.31227693
P 1 0.16192086 0.05251644 0.68772307
P 1 0.00450066 0.14025558 0.30977611
P 1 0.99549934 0.85974442 0.69022389
P 1 0.23137223 0.01051914 0.37168295... | 0.156395 | 0.156395 | false | 3.6113 | false | -0.493951 | {"reuss": 0.969, "voigt": 0.978, "vrh": 0.973} | {"reuss": 0.491, "voigt": 0.515, "vrh": 0.503} | 0.28 | P is Indium-like structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of six P clusters. P is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.18 Å) and one longer (2.19 Å) P-P bond length. | P | null |
mp-1198724 | P1
7.40790082 11.90459325 12.74042706
70.3329 72.2055 80.9264
P 1 0.58305083 0.66953917 0.15031254
P 1 0.41694917 0.33046083 0.84968746
P 1 0.70777779 0.52177918 0.27157352
P 1 0.29222221 0.47822082 0.72842648
P 1 0.83587015 0.41492333 0.15221195
P 1 0.16412985 0.58507667 0.84778805
P 1 0.95788153 0.27290735 0.27660186... | 0.002171 | 0.002171 | false | 1.9259 | false | 4.137811 | null | null | null | P is Hittorf-like structured and crystallizes in the triclinic P̅1 space group. The structure is one-dimensional and consists of one P ribbon oriented in the (1, 1, 0) direction. There are twenty-one inequivalent P sites. In the first P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are a... | P | null |
mp-1236935 | P1
8.87285483 9.56243486 6.84618096
103.409 87.869 124.254
Sb 1 0.00000000 0.00000000 0.00000000
Sb 1 0.50000000 0.50000000 0.00000000
Sb 1 0.00000000 0.50000000 0.50000000
Sb 1 0.50000000 0.00000000 0.50000000
Sb 1 0.13471000 0.74859500 0.22572100
Sb 1 0.86529000 0.25140500 0.77427900
Sb 1 0.77980900 0.64806300 0.6917... | 0.267895 | 0.267895 | false | 0 | true | 5.990482 | null | null | null | Sb crystallizes in the triclinic P̅1 space group. There are nine inequivalent Sb sites. In the first Sb site, Sb is bonded to eight Sb atoms to form distorted SbSb₈ hexagonal bipyramids that share edges with two equivalent SbSb₆ octahedra, edges with two equivalent SbSb₅ square pyramids, and faces with two equivalent S... | Sb | null |
mp-1949616 | P1
10.05265642 10.06975259 10.70868731
57.9173 58.0979 64.1662
Rb 1 0.50104615 0.62627985 0.12314141
Rb 1 0.00313380 0.13005511 0.12560951
Rb 1 0.49974529 0.13107938 0.61849854
Rb 1 0.50091447 0.12586522 0.12164243
Rb 1 0.49733264 0.63160661 0.62677706
Rb 1 0.00317270 0.62612290 0.62462445
Rb 1 0.99436119 0.12442168 0.... | 0.016103 | 0.016103 | false | 0 | true | -0.047997 | null | null | null | Rb is Heusler-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight Rb atoms. There are a spread of Rb-Rb bond distances ranging from 4.99-5.09 Å. In the second Rb site, Rb is bo... | Rb | null |
mp-561513 | P1
5.60852538 9.98226618 14.83774283
95.3854 99.9933 100.172
S 1 0.07436718 0.43114556 0.71966557
S 1 0.59401706 0.05151847 0.67467150
S 1 0.32110156 0.62869946 0.92178280
S 1 0.71670697 0.32921862 0.47642730
S 1 0.00618218 0.70091236 0.93530303
S 1 0.20689534 0.43084010 0.85747175
S 1 0.92563282 0.56885444 0.28033443
... | 0.018546 | 0.018546 | false | 2.4646 | false | 0.834943 | null | null | null | S is alpha-like structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two S clusters. There are fourteen inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. Both S-S bond lengths are 2.05 Å. In the second S site, S is ... | S | null |
mp-569688 | P1
10.24667315 10.24667478 25.55224869
90 90 111.187
Rb 1 0.39356047 0.60764963 0.92595323
Rb 1 0.60764963 0.39356047 0.07404677
Rb 1 0.16475093 0.94032653 0.40018040
Rb 1 0.10662658 0.89337342 0.75000000
Rb 1 0.40736711 0.13726294 0.23957570
Rb 1 0.83524907 0.05967347 0.90018040
Rb 1 0.05967347 0.83524907 0.09981960
R... | 0.062072 | 0.062072 | false | 0 | true | -0.048467 | null | null | null | Rb crystallizes in the orthorhombic C222₁ space group. There are seven inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine Rb atoms. There are a spread of Rb-Rb bond distances ranging from 4.88-5.24 Å. In the second Rb site, Rb is bonded in a 4-coordinate geometry to five Rb ato... | Rb | null |
mp-1196985 | P1
7.29292500 7.29292500 7.29292500
90 90 90
B 1 0.00001100 0.85920100 0.64129600
B 1 0.35870400 0.00001100 0.14079900
B 1 0.85920100 0.35870400 0.99998900
B 1 0.00001100 0.14079900 0.35870400
B 1 0.35870400 0.99998900 0.85920100
B 1 0.85920100 0.64129600 0.00001100
B 1 0.99998900 0.85920100 0.35870400
B 1 0.64129600 0... | 0.214575 | 0.214575 | false | 0 | true | 4.343301 | null | null | null | B crystallizes in the cubic Pm̅3 space group. There are four inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B-B bond distances ranging from 1.70-2.06 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spr... | B | null |
mp-1199937 | P1
20.08363423 20.08363423 20.08363423
109.471 109.471 109.471
K 1 0.00000000 0.00000000 0.00000000
K 1 0.09994881 0.50000000 0.59994881
K 1 0.90005119 0.50000000 0.40005119
K 1 0.50000000 0.59994881 0.09994881
K 1 0.50000000 0.40005119 0.90005119
K 1 0.59994881 0.09994881 0.50000000
K 1 0.40005119 0.90005119 0.5000000... | 0.049798 | 0.049798 | false | 0 | true | -0.117555 | null | null | null | K crystallizes in the cubic Im̅3 space group. The structure consists of twenty-four K clusters inside a K framework. In each K cluster, K is bonded in a 4-coordinate geometry to atoms. In the K framework, there are seven inequivalent K sites. In the first K site, K is bonded in a cuboctahedral geometry to twelve equiv... | K | null |
mp-667273 | P1
10.08012649 10.08012548 10.08012705
60 60 60
C 1 0.70884509 0.39238127 0.92881515
C 1 0.03004251 0.07118485 0.60761873
C 1 0.77107373 0.80589090 0.39276179
C 1 0.39238127 0.92881515 0.70884509
C 1 0.03004251 0.29115491 0.07118485
C 1 0.60723821 0.96972642 0.22892627
C 1 0.92881515 0.70884509 0.39238127
C 1 0.6072382... | 0.390676 | 0.390676 | false | 1.0093 | false | 1.745931 | null | null | null | C is Copper structured and crystallizes in the cubic Fm̅3 space group. The structure is zero-dimensional and consists of four C clusters. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and two longer (1.44 Å) C-C bond ... | C | null |
mp-1196583 | P1
14.29570032 14.29570032 14.29570032
90 90 90
C 1 0.39962950 0.72499286 0.96753401
C 1 0.60037050 0.22499286 0.53246599
C 1 0.10037050 0.27500714 0.46753401
C 1 0.89962950 0.77500714 0.03246599
C 1 0.96753401 0.39962950 0.72499286
C 1 0.53246599 0.60037050 0.22499286
C 1 0.46753401 0.10037050 0.27500714
C 1 0.0324659... | 0.385036 | 0.385036 | false | 1.3517 | false | 1.361411 | null | null | null | C is Copper structured and crystallizes in the cubic Pa̅3 space group. The structure is zero-dimensional and consists of four C clusters. There are ten inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C-C bond le... | C | null |
mp-1201492 | P1
17.64551021 17.64551021 17.64551021
90 90 90
Si 1 0.26252059 0.84590610 0.41813264
Si 1 0.73747941 0.34590610 0.08186736
Si 1 0.23747941 0.15409390 0.91813264
Si 1 0.76252059 0.65409390 0.58186736
Si 1 0.41813264 0.26252059 0.84590610
Si 1 0.08186736 0.73747941 0.34590610
Si 1 0.91813264 0.23747941 0.15409390
Si 1 0... | 0.121153 | 0.121153 | false | 1.0107 | false | 4.104602 | null | null | null | Si is Clathrate-like structured and crystallizes in the cubic Pa̅3 space group. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi₄ tetrahedra. There is one shorter (2.38 Å) and three longer (2.40 Å) Si-Si bond lengths. In the second Si site, Si is bo... | Si | null |
mp-25 | P1
5.56051766 5.56051766 5.56051766
90 90 90
N 1 0.05739733 0.05739733 0.05739733
N 1 0.44260267 0.94260267 0.55739733
N 1 0.55739733 0.44260267 0.94260267
N 1 0.94260267 0.55739733 0.44260267
N 1 0.94260267 0.94260267 0.94260267
N 1 0.55739733 0.05739733 0.44260267
N 1 0.44260267 0.55739733 0.05739733
N 1 0.05739733 0... | 0.001783 | 0.001783 | false | 7.3685 | false | -6.833903 | 75.756591796875 | 24.7749080657959 | 0.306 | N₂ is Cubic alpha N2 structured and crystallizes in the cubic Pa̅3 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 | null |
mp-1018088 | P1
3.55759401 3.55759401 3.55759401
109.471 109.471 109.471
C 1 0.25000000 0.75000000 0.25000000
C 1 -0.00000000 0.75000000 0.50000000
C 1 0.50000000 0.50000000 0.25000000
C 1 0.25000000 -0.00000000 -0.00000000 | 1.306077 | 1.306077 | false | 0 | true | 4.734072 | {"reuss": 255.04, "voigt": 255.04, "vrh": 255.04} | {"reuss": -109.074, "voigt": -175.87, "vrh": -142.472} | 0.843 | C is rhombohedral graphite-like structured and crystallizes in the cubic I4_132 space group. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C-C bond lengths are 1.45 Å. | C | null |
mp-1080106 | P1
6.03475995 6.03475995 6.03475995
109.471 109.471 109.471
Ge 1 -0.00000000 0.50000000 0.29889908
Ge 1 0.29889908 -0.00000000 0.50000000
Ge 1 0.50000000 0.29889908 -0.00000000
Ge 1 0.20110092 0.20110092 0.20110092
Ge 1 0.00000000 0.50000000 0.70110092
Ge 1 0.70110092 -0.00000000 0.50000000
Ge 1 0.50000000 0.70110092 -... | 0.165288 | 0.165288 | false | 0 | true | 5.438057 | null | null | null | Ge is BC8 structured and crystallizes in the cubic Ia̅3 space group. Ge is bonded to four equivalent Ge atoms to form corner-sharing GeGe₄ trigonal pyramids. There is one shorter (2.43 Å) and three longer (2.51 Å) Ge-Ge bond lengths. | Ge | null |
mp-168 | P1
5.76396198 5.76396198 5.76396198
109.471 109.471 109.471
Si 1 0.20311400 0.00000000 0.00000000
Si 1 0.00000000 0.70311400 0.50000000
Si 1 0.50000000 0.50000000 0.20311400
Si 1 0.29688600 0.79688600 0.29688600
Si 1 0.79688600 0.00000000 0.00000000
Si 1 0.00000000 0.29688600 0.50000000
Si 1 0.50000000 0.50000000 0.796... | 0.160021 | 0.160021 | false | 0 | true | 7.114775 | {"reuss": 86.24, "voigt": 86.24, "vrh": 86.24} | {"reuss": 62.433, "voigt": 62.51, "vrh": 62.471} | 0.208 | Si is BC8 structured and crystallizes in the cubic Ia̅3 space group. Si is bonded to four equivalent Si atoms to form corner-sharing SiSi₄ trigonal pyramids. There is one shorter (2.34 Å) and three longer (2.39 Å) Si-Si bond lengths. | Si | null |
mp-24 | P1
3.86128301 3.86128328 3.86128218
109.471 109.471 109.471
C 1 0.18721287 0.18721287 0.18721287
C 1 -0.00000000 0.31278713 0.50000000
C 1 0.50000000 0.00000000 0.31278713
C 1 0.31278713 0.50000000 -0.00000000
C 1 0.81278713 0.81278713 0.81278713
C 1 0.00000000 0.68721287 0.50000000
C 1 0.50000000 -0.00000000 0.6872128... | 0.834974 | 0.834974 | false | 2.407 | false | 10.040728 | {"reuss": 387.827, "voigt": 387.827, "vrh": 387.827} | {"reuss": 510.551, "voigt": 510.932, "vrh": 510.742} | 0.042 | C is BC8 structured and crystallizes in the cubic Ia̅3 space group. C is bonded to four equivalent C atoms to form corner-sharing CC₄ tetrahedra. There is one shorter (1.45 Å) and three longer (1.63 Å) C-C bond lengths. | C | null |
mp-1191484 | P1
7.88491236 7.88491236 7.88491236
60 60 60
Mn 1 0.89990900 0.36669700 0.36669700
Mn 1 0.36669700 0.89990900 0.36669700
Mn 1 0.36669700 0.36669700 0.89990900
Mn 1 0.36669700 0.36669700 0.36669700
Mn 1 0.51803500 0.16065500 0.16065500
Mn 1 0.16065500 0.51803500 0.16065500
Mn 1 0.16065500 0.16065500 0.51803500
Mn 1 0.16... | 0.806585 | 0.806585 | false | 0 | true | 3.801155 | null | null | null | Mn crystallizes in the cubic F̅43m space group. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to nine Mn atoms. There are a spread of Mn-Mn bond distances ranging from 2.34-2.82 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six Mn atoms. All M... | Mn | null |
mp-1221597 | P1
8.43062485 8.43062485 8.43062485
90 60 120
Na 1 0.50000000 0.25000000 0.25000000
Na 1 0.50000000 0.75000000 0.75000000
Na 1 0.79638500 0.39819300 0.80542200
Na 1 0.20361500 0.39819300 0.39819300
Na 1 0.20361500 0.80542200 0.39819300
Na 1 0.79638500 0.39819300 0.39819300 | 0.410783 | 0.410783 | false | 0 | true | -0.805734 | null | null | null | Na crystallizes in the cubic F̅43m space group. The structure consists of four Na clusters inside a Na framework. In each Na cluster, Na is bonded in a 1-coordinate geometry to atoms. In the Na framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a tetrahedral geometry to four equivale... | Na | null |
mp-1183897 | P1
13.61523719 13.61523719 13.61523719
90 90 90
Cs 1 0.87500000 0.70362744 0.04637256
Cs 1 0.06203893 0.06203893 0.06203893
Cs 1 0.20362744 0.45362744 0.12500000
Cs 1 0.81203793 0.31203893 0.18796107
Cs 1 0.45362744 0.12500000 0.20362744
Cs 1 0.54637356 0.62500000 0.29637256
Cs 1 0.18796107 0.81203793 0.31203893
Cs 1 0... | 0.01312 | 0.01312 | false | 0 | true | 0.427232 | null | null | null | Cs is beta structured and crystallizes in the cubic P4_132 space group. There are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a water-like geometry to two equivalent Cs atoms. Both Cs-Cs bond lengths are 5.51 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Cs atoms. All Cs-... | Cs | null |
mp-1184766 | P1
8.31555586 8.31555586 8.31555586
90 90 90
Hg 1 0.87500000 0.70492959 0.04507041
Hg 1 0.06069085 0.06069085 0.06069085
Hg 1 0.20493059 0.45493059 0.12499900
Hg 1 0.81069085 0.31069085 0.18930915
Hg 1 0.45493059 0.12499900 0.20493059
Hg 1 0.54506941 0.62500100 0.29506941
Hg 1 0.18930915 0.81069085 0.31069085
Hg 1 0.79... | 0.006726 | 0.006726 | false | 0.7609 | false | 0.391899 | 4.645389556884766 | 1.4704303741455078 | null | Hg is beta structured and crystallizes in the cubic P4_132 space group. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted water-like geometry to two equivalent Hg atoms. Both Hg-Hg bond lengths are 3.34 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atom... | Hg | null |
mp-1184905 | P1
11.43513100 11.43513100 11.43513100
90 90 90
K 1 0.87500000 0.70274300 0.04725800
K 1 0.06213300 0.06213300 0.06213300
K 1 0.20274300 0.45274200 0.12500000
K 1 0.81213400 0.31213300 0.18786700
K 1 0.45274200 0.12500000 0.20274300
K 1 0.54725700 0.62500000 0.29725700
K 1 0.18786700 0.81213400 0.31213300
K 1 0.7972580... | 0.020971 | 0.020971 | false | 0 | true | -0.136988 | 22.37787628173828 | 8.515390396118164 | null | K is beta structured and crystallizes in the cubic P4_132 space group. There are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to two equivalent K atoms. Both K-K bond lengths are 4.64 Å. In the second K site, K is bonded in a 6-coordinate geometry to six K atoms. All K-K bond le... | K | null |
mp-1186055 | P1
9.13722753 9.13722753 9.13722753
90 90 90
Na 1 0.87500000 0.70225467 0.04774533
Na 1 0.06294548 0.06294548 0.06294548
Na 1 0.20225467 0.45225467 0.12500000
Na 1 0.81294648 0.31294648 0.18705352
Na 1 0.45225467 0.12500000 0.20225467
Na 1 0.54774533 0.62500000 0.29774433
Na 1 0.18705352 0.81294648 0.31294648
Na 1 0.79... | 0.026317 | 0.026317 | false | 0 | true | 0.536289 | 9.549684524536133 | 4.244466781616211 | null | Na is beta structured and crystallizes in the cubic P4_132 space group. There are two inequivalent Na sites. In the first Na site, Na is bonded to twelve Na atoms to form a mixture of distorted corner, edge, and face-sharing NaNa₁₂ cuboctahedra. There are a spread of Na-Na bond distances ranging from 3.72-3.88 Å. In th... | Na | null |
mp-1186853 | P1
12.48227698 12.48227698 12.48227698
90 90 90
Rb 1 0.87500000 0.70305566 0.04694334
Rb 1 0.06241464 0.06241464 0.06241464
Rb 1 0.20305666 0.45305666 0.12500000
Rb 1 0.81241464 0.31241464 0.18758536
Rb 1 0.45305666 0.12500000 0.20305666
Rb 1 0.54694434 0.62500000 0.29694334
Rb 1 0.18758536 0.81241464 0.31241464
Rb 1 0... | 0.007492 | 0.007492 | false | 0 | true | -0.014549 | 0.7855515480041504 | 0.34544435143470764 | null | Rb is beta structured and crystallizes in the cubic P4_132 space group. There are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted water-like geometry to two equivalent Rb atoms. Both Rb-Rb bond lengths are 5.06 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six Rb atom... | Rb | null |
mp-542909 | P1
6.70557178 6.70544575 6.70567603
89.9939 89.9915 90.006
Mn 1 0.05386651 0.05397742 0.05400006
Mn 1 0.30410375 0.19585268 0.80389516
Mn 1 0.80417242 0.30420116 0.19582418
Mn 1 0.19616973 0.80405387 0.30407120
Mn 1 0.44597267 0.94598549 0.55400624
Mn 1 0.55395933 0.44603966 0.94614632
Mn 1 0.94605480 0.55383326 0.4460... | 0.039891 | 0.039891 | false | 0 | true | 6.435429 | 259.32745361328125 | 107.43852996826172 | 0.353 | Mn is beta structured and crystallizes in the cubic P4_132 space group. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnMn₁₂ cuboctahedra. There are a spread of Mn-Mn bond distances ranging from 2.56-2.86 Å. In th... | Mn | null |
mp-604313 | P1
4.45444100 4.45444100 4.45443900
90 90 90
Li 1 0.87456800 0.12543200 0.62543200
Li 1 0.37456800 0.37456800 0.37456800
Li 1 0.12543200 0.62543200 0.87456800
Li 1 0.62543200 0.87456800 0.12543200 | 0.261799 | 0.261799 | false | 0 | true | -0.181866 | {"reuss": 9.564, "voigt": 9.564, "vrh": 9.564} | {"reuss": -7.938, "voigt": -18.13, "vrh": -13.034} | 1.749 | Li is beta Sn-like structured and crystallizes in the cubic P2_13 space group. Li is bonded in a 6-coordinate geometry to six equivalent Li atoms. All Li-Li bond lengths are 2.73 Å. | Li | null |
mp-1525464 | P1
7.31063103 7.31063072 7.31063116
109.471 109.471 109.471
Na 1 0.49551256 0.50000000 -0.00000000
Na 1 -0.00000000 0.49551256 0.50000000
Na 1 0.50000000 -0.00000000 0.99551256
Na 1 -0.00000000 0.99551256 0.50000000
Na 1 0.50000000 -0.00000000 0.49551256
Na 1 0.99551256 0.50000000 -0.00000000
Na 1 0.50448744 0.50448744... | 0.014505 | 0.014505 | false | 0 | true | 0.323053 | null | null | null | Na is Tungsten structured and crystallizes in the cubic I̅43d space group. Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. All Na-Na bond lengths are 3.66 Å. | Na | null |
mp-567337 | P1
5.94509137 5.94509137 5.94509137
109.471 109.471 109.471
Li 1 0.01159943 0.50000000 -0.00000000
Li 1 -0.00000000 0.01159943 0.50000000
Li 1 0.98840057 0.98840057 0.98840057
Li 1 -0.00000000 0.51159943 0.50000000
Li 1 0.51159943 0.50000000 -0.00000000
Li 1 0.48840057 0.48840057 0.48840057
Li 1 0.50000000 -0.00000000 ... | 0.008819 | 0.008819 | false | 0 | true | 0.64856 | 12.653425216674805 | 6.8177409172058105 | null | Li is Tungsten structured and crystallizes in the cubic I̅43d space group. Li is bonded in a body-centered cubic geometry to eight equivalent Li atoms. All Li-Li bond lengths are 2.97 Å. | Li | -0.000058 |
mp-567772 | P1
7.33179338 7.33179338 7.33179338
109.471 109.471 109.471
Na 1 0.50000000 -0.00000000 0.45133010
Na 1 0.45133010 0.50000000 -0.00000000
Na 1 0.00000000 0.95133010 0.50000000
Na 1 0.95133010 0.50000000 0.00000000
Na 1 0.00000000 0.45133010 0.50000000
Na 1 0.50000000 0.00000000 0.95133010
Na 1 0.54866990 0.54866990 0.5... | 0.020555 | 0.020555 | false | 0 | true | 0.346065 | 10.451030731201172 | 4.863719940185547 | null | Na is High pressure (38.9 GPa) phase of lithium structured and crystallizes in the cubic I̅43d space group. Na is bonded in a 11-coordinate geometry to eleven equivalent Na atoms. There are a spread of Na-Na bond distances ranging from 3.67-3.84 Å. | Na | -0.000013 |
mp-569423 | P1
5.18300712 5.18300786 5.18300652
109.471 109.471 109.471
Ga 1 0.12500000 0.75000000 0.87500000
Ga 1 0.62500000 0.37500000 0.25000000
Ga 1 0.37500000 0.25000000 0.62500000
Ga 1 0.75000000 0.87500000 0.12500000
Ga 1 0.25000000 0.62500000 0.37500000
Ga 1 0.87500000 0.12500000 0.75000000 | 0.100168 | 0.100168 | false | 0 | true | 3.270448 | 44.998008728027344 | 10.773094177246094 | 0.244 | Ga crystallizes in the cubic I̅43d space group. Ga is bonded in a 8-coordinate geometry to eight equivalent Ga atoms. All Ga-Ga bond lengths are 2.80 Å. | Ga | 0.000067 |
mp-1080711 | P1
5.62700259 5.62704691 5.62704744
109.469 109.472 109.472
N 1 0.99999900 0.74587858 0.74587858
N 1 0.25413188 0.99998243 0.25410033
N 1 0.25413188 0.25410033 0.99998243
N 1 -0.00000000 0.25415373 0.25415373
N 1 0.74586912 -0.00003155 0.74585155
N 1 0.74586912 0.74585055 -0.00003255
N 1 0.24607657 0.99998975 0.9999897... | 1.914221 | 1.914221 | false | 0 | true | 2.394753 | null | null | null | N₂ is Tungsten structured and crystallizes in the cubic I̅43m space group. The structure is zero-dimensional and consists of two N₂ clusters. There are two inequivalent N sites. In the first N site, N is bonded in a water-like geometry to two equivalent N atoms. Both N-N bond lengths are 1.42 Å. In the second N site, N... | N2 | null |
mp-1184151 | P1
16.69486373 16.69486373 16.69486373
109.471 109.471 109.471
Cs 1 0.00000000 -0.00000000 -0.00000000
Cs 1 0.63520965 -0.00000000 0.00000000
Cs 1 0.37384598 0.18965421 0.00000000
Cs 1 0.18965421 0.37384598 -0.00000000
Cs 1 0.68292304 0.40465862 -0.00000000
Cs 1 0.00000000 0.63520965 -0.00000000
Cs 1 0.40465862 0.68292... | 0.012575 | 0.012575 | false | 0.1362 | false | 0.527293 | null | null | null | Cs is alpha structured and crystallizes in the cubic I̅43m space group. The structure consists of two Cs clusters inside a Cs framework. In each Cs cluster, Cs is bonded in a 1-coordinate geometry to atoms. In the Cs framework, there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a trigonal non... | Cs | null |
mp-1184693 | P1
10.03315782 10.03315782 10.03315782
109.471 109.471 109.471
In 1 0.00000000 0.00000000 -0.00000000
In 1 0.66478175 0.00000000 0.00000000
In 1 0.38370849 0.19335422 0.00000000
In 1 0.19335422 0.38370849 -0.00000000
In 1 0.69232343 0.41350280 0.00000000
In 1 0.00000000 0.66478175 -0.00000000
In 1 0.41350280 0.69232343... | 0.010103 | 0.010103 | false | 0 | true | 6.915279 | null | null | null | In is alpha structured and crystallizes in the cubic I̅43m space group. There are four inequivalent In sites. In the first In site, In is bonded in a tetrahedral geometry to four equivalent In atoms. All In-In bond lengths are 3.36 Å. In the second In site, In is bonded in a 10-coordinate geometry to ten In atoms. Ther... | In | null |
mp-1185201 | P1
14.27927250 14.27927250 14.27927250
109.471 109.471 109.471
K 1 -0.00000000 -0.00000000 -0.00000000
K 1 0.63468804 -0.00000000 -0.00000000
K 1 0.37343696 0.19008137 0.00000000
K 1 0.19008137 0.37343696 0.00000000
K 1 0.68199609 0.40374975 0.00000000
K 1 -0.00000000 0.63468804 -0.00000000
K 1 0.40374975 0.68199609 -0... | 0.016293 | 0.016293 | false | 0 | true | -0.159788 | null | null | null | K is alpha structured and crystallizes in the cubic I̅43m space group. The structure consists of two K clusters inside a K framework. In each K cluster, K is bonded in a 1-coordinate geometry to atoms. In the K framework, there are three inequivalent K sites. In the first K site, K is bonded in a trigonal non-coplanar... | K | null |
mp-1186081 | P1
11.26254114 11.26254114 11.26254114
109.471 109.471 109.471
Na 1 0.00000000 -0.00000000 -0.00000000
Na 1 0.63571982 -0.00000000 -0.00000000
Na 1 0.37456797 0.18981842 -0.00000000
Na 1 0.18981842 0.37456797 -0.00000000
Na 1 0.68227438 0.40568274 0.00000000
Na 1 -0.00000000 0.63571982 -0.00000000
Na 1 0.40568274 0.682... | 0.019195 | 0.019195 | false | 0 | true | 0.264775 | null | null | null | Na is alpha structured and crystallizes in the cubic I̅43m space group. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 16-coordinate geometry to sixteen Na atoms. There are twelve shorter (4.04 Å) and four longer (4.10 Å) Na-Na bond lengths. In the second Na site, Na is bonded in a 3-coor... | Na | null |
mp-1186899 | P1
15.32826655 15.32826655 15.32826655
109.471 109.471 109.471
Rb 1 0.00000000 -0.00000000 -0.00000000
Rb 1 0.36437353 0.00000000 -0.00000000
Rb 1 0.59703178 0.31790116 -0.00000000
Rb 1 0.00000000 0.36437353 -0.00000000
Rb 1 0.31790116 0.59703178 -0.00000000
Rb 1 0.80990981 0.62644450 -0.00000000
Rb 1 0.62644450 0.8099... | 0.039105 | 0.039105 | false | 0 | true | 0.045757 | null | null | null | Rb is alpha structured and crystallizes in the cubic I̅43m space group. The structure consists of two Rb clusters inside a Rb framework. In each Rb cluster, Rb is bonded in a 1-coordinate geometry to atoms. In the Rb framework, there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a trigonal non... | Rb | null |
mp-1187790 | P1
10.45935449 10.45935449 10.45935449
109.471 109.471 109.471
Tl 1 0.36324571 0.00000000 0.00000000
Tl 1 -0.00000000 0.00000000 0.00000000
Tl 1 0.59838427 0.31724789 -0.00000000
Tl 1 -0.00000000 0.36324571 0.00000000
Tl 1 0.31724789 0.59838427 -0.00000000
Tl 1 0.80913362 0.62553322 -0.00000000
Tl 1 0.62553322 0.809133... | 0.011458 | 0.011458 | false | 0 | true | 5.518548 | null | null | null | Tl is alpha structured and crystallizes in the cubic I̅43m space group. The structure consists of two Tl clusters inside a Tl framework. In each Tl cluster, Tl is bonded in a 16-coordinate geometry to atoms. In the Tl framework, there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a trigonal no... | Tl | null |
mp-1200830 | P1
10.76329056 10.76329056 10.76329056
109.471 109.471 109.471
Si 1 0.78659388 0.39175378 0.13262899
Si 1 0.39484010 0.74087421 0.60824622
Si 1 0.65396589 0.86737101 0.25912579
Si 1 0.65396589 0.25912579 0.86737101
Si 1 0.78659388 0.13262899 0.39175378
Si 1 0.39484010 0.60824622 0.74087421
Si 1 0.25912579 0.65396589 0.... | 0.143261 | 0.143261 | false | 1.0735 | false | 3.782157 | null | null | null | Si is Theoretical Carbon Structure-like structured and crystallizes in the cubic I̅43m space group. There are four inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form a mixture of corner and edge-sharing SiSi₄ tetrahedra. There are a spread of Si-Si bond distances ranging from 2.33-2.37 Å... | Si | null |
mp-35 | P1
7.88690821 7.88690821 7.88690821
109.471 109.471 109.471
Mn 1 0.00000000 0.00000000 0.00000000
Mn 1 0.64454385 0.64454385 0.64454385
Mn 1 0.00000000 -0.00000000 0.35545615
Mn 1 0.35545615 -0.00000000 -0.00000000
Mn 1 0.00000000 0.35545615 -0.00000000
Mn 1 0.40254236 0.71904778 0.40254236
Mn 1 0.31650543 0.00000000 0... | 0 | 0 | true | 0 | true | 6.400439 | null | null | null | Mn is alpha structured and crystallizes in the cubic I̅43m space group. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 16-coordinate geometry to sixteen Mn atoms. There are four shorter (2.80 Å) and twelve longer (2.85 Å) Mn-Mn bond lengths. In the second Mn site, Mn is bonded in a 16-coo... | Mn | null |
mp-864900 | P1
10.22610258 10.22610258 10.22610258
109.471 109.471 109.471
Hg 1 0.00000000 -0.00000000 0.00000000
Hg 1 0.34874846 -0.00000000 -0.00000000
Hg 1 0.58899059 0.31014076 0.00000000
Hg 1 -0.00000000 0.34874846 0.00000000
Hg 1 0.31014076 0.58899059 -0.00000000
Hg 1 0.80733827 0.62146718 -0.00000000
Hg 1 0.62146718 0.80733... | 0.007342 | 0.007342 | false | 0.5061 | false | 0.502892 | null | null | null | Hg is alpha structured and crystallizes in the cubic I̅43m space group. The structure consists of two Hg clusters inside a Hg framework. In each Hg cluster, Hg is bonded in a 4-coordinate geometry to atoms. In the Hg framework, there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a trigonal non... | Hg | null |
mp-971661 | P1
8.70406569 8.70406569 8.70406569
109.471 109.471 109.471
Si 1 0.83065879 0.55862766 0.55862766
Si 1 0.16934121 0.72796787 0.72796787
Si 1 -0.00000000 0.44137234 0.27203213
Si 1 0.55862766 0.55862766 0.83065879
Si 1 -0.00000000 0.27203213 0.44137234
Si 1 0.72796787 0.72796787 0.16934121
Si 1 0.44137234 0.27203213 0.0... | 0.107477 | 0.107477 | false | 1.3722 | false | 4.09719 | {"reuss": 79.715, "voigt": 79.715, "vrh": 79.715} | {"reuss": 47.275, "voigt": 47.382, "vrh": 47.329} | 0.252 | Si is Theoretical Carbon Structure-like structured and crystallizes in the cubic I̅43m space group. There are four 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 2.34-2.41 Å. In the second Si sit... | Si | null |
mp-1008681 | P1
2.95932910 2.95631508 2.95631508
90 90 90
Sc 1 0.00000000 -0.00000000 0.00000000 | 0.719454 | 0.719454 | false | 0 | true | 3.010822 | {"reuss": 36.883, "voigt": 36.883, "vrh": 36.883} | {"reuss": -85.291, "voigt": -0.987, "vrh": -43.139} | 1.458 | Sc is alpha Po structured and crystallizes in the cubic Pm̅3m space group. Sc is bonded to six equivalent Sc atoms to form a mixture of corner and edge-sharing ScSc₆ octahedra. The corner-sharing octahedra are not tilted. All Sc-Sc bond lengths are 2.96 Å. | Sc | null |
mp-1056699 | P1
3.74488708 3.74488421 5.30217991
90.0007 89.9993 89.9995
U 1 0.00000000 0.50000000 0.50000000
U 1 0.50000000 -0.00000000 -0.00000000
U 1 -0.00000000 0.50000000 0.00000000
U 1 0.50000000 0.00000000 0.50000000 | 0.166463 | 0.166463 | false | 0 | true | 15.790858 | null | null | null | U is alpha Po structured and crystallizes in the cubic Pm̅3m space group. U is bonded to six equivalent U atoms to form a mixture of corner and edge-sharing UU₆ octahedra. The corner-sharing octahedra are not tilted. All U-U bond lengths are 2.65 Å. | U | null |
mp-1062055 | P1
4.59777985 4.59743144 4.59770986
90 90 90
Br 1 0.50000000 -0.00000000 0.00000000
Br 1 0.00000000 0.50000000 -0.00000000
Br 1 0.00000000 -0.00000000 0.50000000 | 0.600182 | 0.600182 | false | 0 | true | 0.363252 | null | null | null | Br is Indium-like structured and crystallizes in the cubic Pm̅3m space group. The structure is zero-dimensional and consists of three Br clusters. Br is bonded in a 8-coordinate geometry to atoms. | Br | null |
mp-10654 | P1
3.15652018 4.47747103 9.16537415
90 90 90
Te 1 0.50000000 0.50480443 0.75992389
Te 1 0.50000000 0.49519557 0.25992389
Te 1 0.50000000 0.00265315 0.01007611
Te 1 0.50000000 0.99734685 0.51007611 | 0.046552 | 0.046552 | false | 0 | true | 6.904325 | 78.31912994384766 | 20.682279586791992 | 0.444 | Te is alpha Po structured and crystallizes in the orthorhombic Pmc2₁ space group. There are two inequivalent Te sites. In the first Te site, Te is bonded to six Te atoms to form a mixture of corner and edge-sharing TeTe₆ octahedra. The corner-sharing octahedra are not tilted. There are a spread of Te-Te bond distances ... | Te | 0.000014 |
mp-10683 | P1
3.48865634 3.48865634 3.48865634
90 90 90
Ca 1 0.00000000 -0.00000000 0.00000000 | 0.399613 | 0.399613 | false | 0 | true | 1.853474 | null | null | null | Ca is alpha Po structured and crystallizes in the cubic Pm̅3m space group. Ca is bonded to six equivalent Ca atoms to form a mixture of corner and edge-sharing CaCa₆ octahedra. The corner-sharing octahedra are not tilted. All Ca-Ca bond lengths are 3.49 Å. | Ca | null |
mp-10869 | P1
2.57854986 2.57855050 2.57855045
90.0674 90.0674 90.0674
S 1 0.00000000 0.00000000 -0.00000000 | 0.626441 | 0.626441 | false | 0 | true | 7.605932 | null | null | null | S is alpha Po structured and crystallizes in the cubic Pm̅3m space group. S is bonded to six equivalent S atoms to form a mixture of corner and edge-sharing SS₆ octahedra. The corner-sharing octahedra are not tilted. All S-S bond lengths are 2.58 Å. | S | null |
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