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-1190217 | P1
2.63063100 7.88449580 13.65778704
101.213 90 90
Mo 1 0.68022200 0.94315200 0.58160900
Mo 1 0.68022200 0.05684800 0.91839100
Mo 1 0.31977800 0.05684800 0.41839100
Mo 1 0.31977800 0.94315200 0.08160900
Mo 1 0.16649800 0.82505100 0.74843100
Mo 1 0.16649800 0.17494900 0.75156900
Mo 1 0.83350200 0.17494900 0.25156900
Mo ... | 0.478859 | 0.478859 | false | 0 | true | 7.21727 | null | null | null | Mo crystallizes in the monoclinic P2/c space group. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 14-coordinate geometry to fourteen Mo atoms. There are a spread of Mo-Mo bond distances ranging from 2.63-3.30 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to twelve Mo... | Mo | null |
mp-568348 | P1
9.20884424 9.24090739 22.96251980
97.9844 90 90
P 1 0.60892629 0.96591206 0.92192386
P 1 0.59385099 0.20090612 0.95154074
P 1 0.20000314 0.62032188 0.32129207
P 1 0.83763744 0.55126367 0.55066010
P 1 0.35608029 0.02193903 0.53533628
P 1 0.86157823 0.71130065 0.92098910
P 1 0.21646281 0.69422946 0.61698236
P 1 0.6784... | 0 | 0 | true | 1.8454 | false | 3.13065 | null | null | null | P is Hittorf structured and crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two P sheets oriented in the (0, 0, 1) 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 sp... | P | null |
mp-729184 | P1
5.19830200 11.82458800 12.11876687
67.6293 90 90
B 1 0.02115200 0.20552700 0.14123500
B 1 0.97884800 0.79447300 0.85876500
B 1 0.97884800 0.70552700 0.64123500
B 1 0.02115200 0.29447300 0.35876500
B 1 0.83019700 0.32255800 0.13696900
B 1 0.16980300 0.67744200 0.86303100
B 1 0.16980300 0.82255800 0.63696900
B 1 0.830... | 1.498615 | 1.498615 | false | 0.5081 | false | -0.288172 | null | null | null | B is gamma plutonium structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four B clusters. There are five inequivalent B sites. In the first B site, B is bonded in a 4-coordinate geometry to four B atoms. There are a spread of B-B bond distances ranging from ... | B | null |
mp-96 | P1
8.42924878 8.60133426 13.38060855
90 90 112.045
S 1 0.32520657 0.67961975 0.64861809
S 1 0.17479343 0.82038025 0.64861809
S 1 0.67479343 0.32038025 0.35138191
S 1 0.82520657 0.17961975 0.35138191
S 1 0.46904338 0.66317683 0.41877986
S 1 0.03095662 0.83682317 0.41877986
S 1 0.53095662 0.33682417 0.58122014
S 1 0.9690... | 0.000948 | 0.000948 | false | 2.748 | false | -0.645645 | null | null | null | S is alpha-like structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four S clusters. There are four inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There is one shorter (2.05 Å) and one longer (2.06 Å) S-S bond... | S | null |
mp-22046 | P1
4.92026460 8.84945082 8.84945082
90 90 90
B 1 0.75000000 0.25000000 0.75000000
B 1 0.25000000 0.75000000 0.25000000
B 1 0.64257439 0.37879101 0.87879101
B 1 0.14257439 0.62120899 0.37879101
B 1 0.14257439 0.87879101 0.12120899
B 1 0.64257439 0.12120899 0.62120899
B 1 0.85742561 0.37879101 0.62120899
B 1 0.85742561 0... | 0.095135 | 0.095135 | false | 0 | true | 4.027528 | null | null | null | B is T-50 Boron structured and crystallizes in the tetragonal P4₂/nnm space group. There are five inequivalent B sites. In the first B site, B is bonded in a distorted trigonal pyramidal geometry to four equivalent B atoms. All B-B bond lengths are 1.70 Å. In the second B site, B is bonded in a 6-coordinate geometry to... | B | null |
mp-570316 | P1
5.00641416 8.59448361 8.59448361
90 90 90
B 1 0.90387701 0.41667886 0.82901929
B 1 0.40849269 0.72697027 0.58291706
B 1 0.59150731 0.27302973 0.58291706
B 1 0.61784446 0.87425494 0.12574506
B 1 0.88215554 0.62574506 0.37425494
B 1 0.90387701 0.17098071 0.58332114
B 1 0.59150731 0.72697027 0.41708294
B 1 0.40849269 0... | 0.155267 | 0.155267 | false | 0 | true | 4.126628 | null | null | null | B is T-50 Boron-like structured and crystallizes in the tetragonal P4₂/nnm space group. There are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B-B bond distances ranging from 1.73-1.87 Å. In the second B site, B is bonded in a 6-coordinate ... | B | null |
mp-570602 | P1
5.05030670 8.60577013 8.60577013
90 90 90
B 1 0.36920418 0.88048516 0.38048516
B 1 0.15432241 0.07818614 0.16789804
B 1 0.34181039 0.33186575 0.97809346
B 1 0.34181039 0.02190654 0.66813425
B 1 0.84181039 0.97809346 0.16813425
B 1 0.83487603 0.00432247 0.50432247
B 1 0.84181039 0.83186575 0.02190654
B 1 0.65818961 0... | 0.223469 | 0.223469 | false | 0 | true | 5.898388 | null | null | null | B crystallizes in the tetragonal P4₂/nnm space group. There are five inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There are three shorter (1.74 Å) and two longer (1.76 Å) B-B bond lengths. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. ... | B | null |
mp-672241 | P1
9.05579894 10.45729290 10.45729290
90 90 90
Cs 1 0.00000000 0.44013904 0.74627577
Cs 1 -0.00000000 0.55986096 0.25372423
Cs 1 0.50000000 0.74627577 0.55986096
Cs 1 0.50000000 0.25372423 0.44013904
Cs 1 0.00000000 0.94013904 0.75372423
Cs 1 -0.00000000 0.05986096 0.24627577
Cs 1 0.50000000 0.75372423 0.05986096
Cs 1 ... | 0.02748 | 0.02748 | false | 0 | true | 0.475237 | null | null | null | Cs is beta Sn-like structured and crystallizes in the tetragonal P4₂/mbc space group. Cs is bonded in a 6-coordinate geometry to six equivalent Cs atoms. There are a spread of Cs-Cs bond distances ranging from 5.23-5.45 Å. | Cs | 0 |
mp-1008501 | P1
3.74681400 3.74681400 2.28128000
90 90 90
Be 1 0.29740800 0.29740800 0.00000000
Be 1 0.70259200 0.70259200 0.00000000
Be 1 0.20259200 0.79740800 0.50000000
Be 1 0.79740800 0.20259200 0.50000000 | 0.050546 | 0.050546 | false | 0 | true | 4.824314 | 113.53643798828125 | 111.52995300292969 | null | Be is beta Np structured and crystallizes in the tetragonal P4₂/mnm space group. Be is bonded in a 11-coordinate geometry to eleven equivalent Be atoms. There are a spread of Be-Be bond distances ranging from 2.15-2.28 Å. | Be | 0.000525 |
mp-1064933 | P1
2.94961558 5.67805379 5.67805379
90 90 90
S 1 0.75000000 0.38338053 0.88340224
S 1 0.75000000 0.61661947 0.11659776
S 1 0.25000000 0.88340224 0.61661947
S 1 0.25000000 0.11659776 0.38338053 | 0.349664 | 0.349664 | false | 0 | true | 2.707715 | {"reuss": 7.246, "voigt": 14.728, "vrh": 10.987} | {"reuss": 1.147, "voigt": 5.77, "vrh": 3.458} | 0.358 | S is Cubic alpha N2-like structured and crystallizes in the tetragonal P4₂/mnm space group. The structure is zero-dimensional and consists of two S clusters. S is bonded in a single-bond geometry to one S atom. The S-S bond length is 1.87 Å. | S | null |
mp-1192789 | P1
4.55639800 8.59945100 8.59945100
90 90 90
Cr 1 0.50000000 0.10286200 0.89713800
Cr 1 0.50000000 0.89713800 0.10286200
Cr 1 0.00000000 0.39713800 0.39713800
Cr 1 0.00000000 0.60286200 0.60286200
Cr 1 0.50000000 0.37384400 0.96538200
Cr 1 0.50000000 0.62615600 0.03461800
Cr 1 0.00000000 0.12615600 0.46538200
Cr 1 0.00... | 0.263578 | 0.263578 | false | 0 | true | 6.482288 | null | null | null | Cr crystallizes in the tetragonal P4₂/mnm space group. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 13-coordinate geometry to thirteen Cr atoms. There are a spread of Cr-Cr bond distances ranging from 2.40-2.83 Å. In the second Cr site, Cr is bonded in a 13-coordinate geometry to thirte... | Cr | null |
mp-1193227 | P1
4.51614872 8.31756739 8.31757222
89.9944 90 90
Co 1 0.50000000 0.09479365 0.90520960
Co 1 0.50000000 0.90520635 0.09479040
Co 1 -0.00000000 0.40523566 0.40524501
Co 1 0.00000000 0.59476434 0.59475499
Co 1 0.50000000 0.36248548 0.97320359
Co 1 0.50000000 0.63751452 0.02679641
Co 1 -0.00000000 0.13751170 0.47315153
Co... | 0.119202 | 0.119202 | false | 0 | true | 4.801563 | null | null | null | Co crystallizes in the tetragonal P4₂/mnm space group. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 13-coordinate geometry to thirteen Co atoms. There are a spread of Co-Co bond distances ranging from 2.23-2.80 Å. In the second Co site, Co is bonded in a 13-coordinate geometry to thirte... | Co | null |
mp-1194030 | P1
8.61790100 8.61790100 4.57447200
90 90 90
Fe 1 0.90490800 0.09509200 0.50000000
Fe 1 0.09509200 0.90490800 0.50000000
Fe 1 0.40490800 0.40490800 0.00000000
Fe 1 0.59509200 0.59509200 0.00000000
Fe 1 0.98090700 0.36675700 0.50000000
Fe 1 0.01909300 0.63324300 0.50000000
Fe 1 0.48090700 0.13324300 0.00000000
Fe 1 0.51... | 0.175289 | 0.175289 | false | 0 | true | 4.747777 | null | null | null | Fe is beta Plutonium-like structured and crystallizes in the tetragonal P4₂/mnm space group. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Fe atoms. There are a spread of Fe-Fe bond distances ranging from 2.32-2.62 Å. In the second Fe site, Fe is bonded in a... | Fe | null |
mp-569794 | P1
10.22441287 10.22439916 5.30303150
90 90 90.0001
Ta 1 0.96545499 0.37180373 0.00000011
Ta 1 0.26066048 0.93245341 0.50000005
Ta 1 0.31877287 0.68121519 0.74932861
Ta 1 0.12819303 0.46548654 0.49999991
Ta 1 0.87179488 0.53451016 0.49999983
Ta 1 0.89496624 0.10506755 -0.00000014
Ta 1 0.81880318 0.81876973 0.75066832
T... | 0 | 0 | true | 0 | true | 5.267269 | {"reuss": 294.829, "voigt": -16938340.218, "vrh": -8469022.694} | {"reuss": 77.394, "voigt": -2171547.426, "vrh": -1085735.016} | 0.439 | Ta is beta Uranium structured and crystallizes in the tetragonal P4₂/mnm space group. There are five inequivalent Ta sites. In the first Ta site, Ta is bonded in a 14-coordinate geometry to fourteen Ta atoms. There are a spread of Ta-Ta bond distances ranging from 2.72-3.27 Å. In the second Ta site, Ta is bonded to twe... | Ta | null |
mp-570747 | P1
4.08406197 4.08406197 5.34591325
90 90 90
N 1 0.90427520 0.90427520 -0.00000000
N 1 0.59572480 0.40427520 0.50000000
N 1 0.09572480 0.09572480 0.00000000
N 1 0.40427520 0.59572480 0.50000000 | 0.002402 | 0.002402 | false | 6.739 | false | -6.241835 | 37.92322540283203 | 23.580490112304688 | 0.111 | N₂ is gamma nitrogen structured and crystallizes in the tetragonal P4₂/mnm 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 | null |
mp-697196 | P1
10.51657700 10.51657700 4.76621000
90 90 90
Ta 1 0.50000000 0.50000000 0.50000000
Ta 1 0.00000000 0.00000000 0.00000000
Ta 1 0.75799300 0.43215000 0.50000000
Ta 1 0.24200700 0.56785000 0.50000000
Ta 1 0.93215000 0.74200700 0.00000000
Ta 1 0.06785000 0.25799300 0.00000000
Ta 1 0.43215000 0.75799300 0.50000000
Ta 1 0.... | 1.211238 | 1.211238 | false | 0 | true | 3.280537 | null | null | null | Ta crystallizes in the tetragonal P4₂/mnm space group. There are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta atoms. There are four shorter (2.81 Å) and four longer (2.83 Å) Ta-Ta bond lengths. In the second Ta site, Ta is bonded in a 9-coordinate geometry to nin... | Ta | null |
mp-93 | P1
5.58364995 10.44077124 10.44077124
90 90 90
U 1 0.50000000 0.00000000 -0.00000000
U 1 -0.00000000 0.50000000 0.50000000
U 1 -0.00000000 0.10940910 0.10940910
U 1 0.50000000 0.39059090 0.60940910
U 1 0.50000000 0.60940910 0.39059090
U 1 -0.00000000 0.89059090 0.89059090
U 1 0.27403974 0.32206775 0.32206775
U 1 0.7740... | 0.097511 | 0.097511 | false | 0 | true | 14.722471 | null | null | null | U is beta Uranium structured and crystallizes in the tetragonal P4₂/mnm space group. There are five inequivalent U sites. In the first U site, U is bonded to twelve U atoms to form a mixture of corner, edge, and face-sharing UU₁₂ cuboctahedra. There are a spread of U-U bond distances ranging from 2.86-3.23 Å. In the se... | U | null |
mp-570778 | P1
8.77994252 10.81554824 10.81554824
90 90 90
Cl 1 0.89412778 0.34743161 0.60734169
Cl 1 0.60587222 0.65256839 0.10734169
Cl 1 0.89412778 0.60734169 0.34743161
Cl 1 0.89412778 0.89265831 0.15256839
Cl 1 0.10587222 0.84743161 0.10734169
Cl 1 0.39412778 0.15256839 0.60734169
Cl 1 0.10587222 0.65256839 0.39265831
Cl 1 0.... | 0.072993 | 0.072993 | false | 2.6476 | false | -4.297326 | 4.682024002075195 | 2.990230083465576 | null | Cl₂ is Cubic alpha N2-like structured and crystallizes in the tetragonal P4₂/ncm space group. The structure is zero-dimensional and consists of eight Cl₂ clusters. Cl is bonded in a single-bond geometry to one Cl atom. The Cl-Cl bond length is 1.98 Å. | Cl2 | null |
mp-1204046 | P1
10.08158717 10.08158717 24.05659392
90 90 90
Si 1 0.18415477 0.31700781 0.97124775
Si 1 0.81584523 0.68299219 0.97124775
Si 1 0.68415477 0.81700781 0.52875225
Si 1 0.31584523 0.18299219 0.52875225
Si 1 0.81584523 0.31700781 0.97124775
Si 1 0.18415477 0.68299219 0.97124775
Si 1 0.31584523 0.81700781 0.52875225
Si 1 0... | 0.178885 | 0.178885 | false | 0.1508 | false | 4.730135 | null | null | null | Si is Clathrate-like structured and crystallizes in the tetragonal P4₂/nmc space group. There are ten 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 2.34-2.36 Å. In the second Si site, Si is bond... | Si | null |
mp-1008395 | P1
2.49600394 3.32172253 3.32172253
81.8852 67.9318 67.9318
C 1 0.18021801 0.63956498 -0.00000000
C 1 0.81978199 0.36043502 -0.00000000
C 1 0.81978199 -0.00000000 0.36043502
C 1 0.18021801 0.00000000 0.63956498 | 0.335082 | 0.335082 | false | 2.2434 | false | 9.286497 | {"reuss": 400.654, "voigt": 402.314, "vrh": 401.484} | {"reuss": 414.981, "voigt": 427.585, "vrh": 421.283} | 0.111 | C is Theoretical Carbon Structure structured and crystallizes in the tetragonal I4/mmm space group. C is bonded to four equivalent C atoms to form a mixture of corner and edge-sharing CC₄ tetrahedra. There are two shorter (1.52 Å) and two longer (1.57 Å) C-C bond lengths. | C | null |
mp-1010048 | P1
2.84698341 2.84698341 4.10503226
110.29 110.29 90
Br 1 0.00000000 0.00000000 0.00000000 | 0.201095 | 0.201095 | false | 0 | true | 0.589869 | null | null | null | Br crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Br sheets oriented in the (0, 0, 1) direction. Br is bonded in a square co-planar geometry to four equivalent Br atoms. All Br-Br bond lengths are 2.85 Å. | Br | null |
mp-1010136 | P1
2.46270221 2.46270221 2.46270221
107.817 107.817 112.834
Cu 1 -0.00000000 -0.00000000 -0.00000000 | 0.035563 | 0.035563 | false | 0 | true | 8.361209 | 149.64630126953125 | 75.73844909667969 | 0.227 | Cu is Tungsten-like structured and crystallizes in the tetragonal I4/mmm space group. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms. All Cu-Cu bond lengths are 2.46 Å. | Cu | 0.000051 |
mp-1055994 | P1
3.39508781 3.39508781 3.39508781
122.626 122.626 85.5094
In 1 -0.00000000 -0.00000000 0.00000000 | 0.00449 | 0.00449 | false | 0 | true | 6.586367 | 35.36732864379883 | 8.156139373779297 | null | In is Copper structured and crystallizes in the tetragonal I4/mmm space group. In is bonded to twelve equivalent In atoms to form a mixture of corner, edge, and face-sharing InIn₁₂ cuboctahedra. There are four shorter (3.26 Å) and eight longer (3.40 Å) In-In bond lengths. | In | 0.000114 |
mp-1056351 | P1
3.09226913 3.09226913 3.09226913
107.155 107.155 114.21
Mg 1 0.00000000 -0.00000000 0.00000000 | 0.037615 | 0.037615 | false | 0 | true | 1.876036 | 35.68885803222656 | 35.35798263549805 | null | Mg crystallizes in the tetragonal I4/mmm space group. Mg is bonded in a 10-coordinate geometry to ten equivalent Mg atoms. There are eight shorter (3.09 Å) and two longer (3.36 Å) Mg-Mg bond lengths. | Mg | 0.000092 |
mp-1056366 | P1
3.20959714 3.20959714 3.20959714
106.641 106.641 115.292
Sc 1 0.00000000 0.00000000 0.00000000 | 0.107789 | 0.107789 | false | 0 | true | 3.835198 | null | null | null | Sc crystallizes in the tetragonal I4/mmm space group. Sc is bonded in a 10-coordinate geometry to ten equivalent Sc atoms. There are eight shorter (3.21 Å) and two longer (3.44 Å) Sc-Sc bond lengths. | Sc | null |
mp-1056579 | P1
2.64065970 2.65272978 2.65272978
75.6568 60.1504 60.1504
Si 1 0.50000000 0.00000000 0.50000000 | 0.484072 | 0.484072 | false | 0 | true | 10.713479 | null | null | null | Si is Protactinium structured and crystallizes in the tetragonal I4/mmm space group. Si is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are two shorter (2.64 Å) and eight longer (2.65 Å) Si-Si bond lengths. | Si | null |
mp-10631 | P1
3.15308095 3.15307978 3.51077912
116.683 116.683 90
Sb 1 -0.00000000 -0.00000000 -0.00000000 | 0.30194 | 0.30194 | false | 0 | true | 7.782932 | null | null | null | Sb is Copper structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sb sheets oriented in the (0, 0, 1) direction. Sb is bonded in a square co-planar geometry to four equivalent Sb atoms. All Sb-Sb bond lengths are 3.15 Å. | Sb | null |
mp-1095534 | P1
2.81012357 6.80859572 6.80859572
87.5592 78.0905 78.0905
C 1 0.78486184 0.43027632 0.00000000
C 1 0.21513816 0.56972368 -0.00000000
C 1 0.21513816 0.00000000 0.56972368
C 1 0.78486184 -0.00000000 0.43027632
C 1 0.93641788 0.30193845 0.82522578
C 1 0.06358212 0.69806155 0.17477422
C 1 0.06358212 0.17477422 0.69806155... | 1.123357 | 1.123357 | false | 0.3718 | false | 3.470507 | {"reuss": 136.002, "voigt": 162.128, "vrh": 149.065} | {"reuss": 35.767, "voigt": 93.785, "vrh": 64.776} | 0.31 | C is High (Orthorhombic) Tridymite-derived structured and crystallizes in the tetragonal I4/mmm 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. There are two shorter (1.44 Å) and two longer (1.68 Å) C-C bond lengths. In the second ... | C | null |
mp-1095633 | P1
5.71172932 5.71172932 5.71172932
108.315 110.053 110.053
C 1 -0.00000000 0.12436594 0.87563406
C 1 0.00000000 0.87563406 0.12436594
C 1 0.75126812 0.87563406 0.87563406
C 1 0.24873188 0.12436594 0.12436594
C 1 -0.00000000 0.03630791 0.61077299
C 1 -0.00000000 0.61077299 0.03630791
C 1 0.57446409 0.61077299 0.6107729... | 0.998754 | 0.998754 | false | 2.5933 | false | 0.368197 | null | null | null | C is beta Tridymite-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent C sites. In the first C site, C is bonded to four C atoms to form edge-sharing CC₄ tetrahedra. There are two shorter (1.44 Å) and two longer (1.63 Å) C-C bond lengths. In the second C site, C is bond... | C | null |
mp-1179832 | P1
12.37205786 19.88278733 19.88278992
84.3651 71.7352 71.7352
Rb 1 0.78959191 0.29694697 0.12375029
Rb 1 0.91340383 0.87624142 0.29696197
Rb 1 0.78959191 0.12375029 0.29694697
Rb 1 0.21040809 0.70305303 0.87624971
Rb 1 0.21040809 0.87624971 0.70305303
Rb 1 0.91340383 0.29696197 0.87624142
Rb 1 0.08659617 0.12375858 0.... | 0.452524 | 0.452524 | false | 0.1103 | false | -1.80853 | null | null | null | Rb is Indium-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Rb clusters. Rb is bonded in a distorted bent 150 degrees geometry to two equivalent Rb atoms. There is one shorter (4.62 Å) and one longer (4.67 Å) Rb-Rb bond length. | Rb | null |
mp-1181996 | P1
1.61796999 1.61796999 6.55252081
90 90 90.0354
C 1 0.50000000 0.50000000 0.50000000
C 1 -0.00000000 0.00000000 -0.00000000 | 2.636821 | 2.636821 | false | 0 | true | 5.674587 | null | null | null | C crystallizes in the tetragonal I4/mmm 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 square co-planar geometry to four equivalent C atoms. All C-C bond lengths are 1.62 Å. | C | null |
mp-1183455 | P1
4.19297492 4.89070492 4.20346362
90 90 90
Ca 1 0.74996622 0.25000200 0.38519900
Ca 1 0.25003578 0.75000100 0.88519900 | 0.013072 | 0.013072 | false | 0 | true | 2.126702 | 17.337194442749023 | 10.75129508972168 | null | Ca is Indium structured and crystallizes in the tetragonal I4/mmm space group. Ca is bonded to eight equivalent Ca atoms to form a mixture of distorted corner, edge, and face-sharing CaCa₈ cuboctahedra. All Ca-Ca bond lengths are 3.85 Å. | Ca | -0.000101 |
mp-1183694 | P1
5.64917669 5.64917669 5.64917669
121.738 121.738 87.0156
Cs 1 0.00000000 0.00000000 0.00000000 | 0.01963 | 0.01963 | false | 0 | true | 0.798422 | null | null | null | Cs is Copper structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Cs sheets oriented in the (0, 0, 1) direction. Cs is bonded in a distorted square co-planar geometry to four equivalent Cs atoms. All Cs-Cs bond lengths are 5.50 Å. | Cs | 0 |
mp-1205417 | P1
6.75278276 8.88715341 8.88715341
81.7011 67.6714 67.6714
C 1 0.17718554 0.00000000 0.64562791
C 1 0.82281446 -0.00000000 0.35437209
C 1 0.82281446 0.35437209 -0.00000000
C 1 0.17718554 0.64562791 0.00000000
C 1 0.05151272 0.14290838 0.75406717
C 1 0.94848728 0.85709162 0.24593283
C 1 0.94848728 0.24593283 0.85709162... | 1.168639 | 1.168639 | false | 4.1977 | false | -3.349189 | null | null | null | C crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of four C ribbons oriented in the (0, 0, 1) direction. There are three inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to four C atoms. All C-C bond lengths are 1.47 Å. In the second C sit... | C | null |
mp-1238842 | P1
4.98713338 4.98713338 4.98713338
131.817 131.817 70.5175
As 1 0.75000000 0.25000000 0.50000000
As 1 0.25000000 0.75000000 0.50000000
As 1 0.50000000 0.50000000 0.00000000 | 0.411891 | 0.411891 | false | 0 | true | 4.893172 | null | null | null | As crystallizes in the tetragonal I4/mmm space group. There are two inequivalent As sites. In the first As site, As is bonded to eight As atoms to form a mixture of distorted corner, edge, and face-sharing AsAs₈ hexagonal bipyramids. All As-As bond lengths are 2.88 Å. In the second As site, As is bonded to eight equiva... | As | null |
mp-1239196 | P1
3.91801756 3.91801756 6.72349149
106.94 106.94 90
Al 1 0.25000000 0.75000000 0.50000000
Al 1 0.75000000 0.25000000 0.50000000
Al 1 0.60281519 0.60281519 0.20563138
Al 1 0.39718481 0.39718481 0.79436862 | 0.302126 | 0.302126 | false | 0 | true | 4.36708 | null | null | null | Al crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlAl₈ hexagonal bipyramids. There are four shorter (2.66 Å) and four longer (2.77 Å) Al-Al bond lengths. In the se... | Al | null |
mp-1271068 | P1
2.45268720 2.45268724 7.86042065
90.0042 89.9959 104.685
Fe 1 0.99996300 0.00003800 0.49980900
Fe 1 0.50003700 0.49996200 0.75018600
Fe 1 0.99996500 0.00003600 0.99987300
Fe 1 0.50003400 0.49996500 0.25013200 | 0.01707 | 0.01707 | false | 0 | true | 5.466965 | null | null | null | Fe is Indium structured and crystallizes in the orthorhombic Fmmm space group. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe-Fe bond lengths. | Fe | null |
mp-1271128 | P1
2.42283832 2.42283843 3.70970325
89.974 90.0256 90.8749
Fe 1 0.50000000 0.50000000 0.50000000
Fe 1 0.00000000 0.00000000 0.00000000 | 0.099135 | 0.099135 | false | 0 | true | 5.922272 | null | null | null | Fe is Copper structured and crystallizes in the orthorhombic Fmmm space group. Fe is bonded to twelve equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeFe₁₂ cuboctahedra. There are a spread of Fe-Fe bond distances ranging from 2.42-2.53 Å. | Fe | null |
mp-140 | P1
2.76879744 2.76879744 3.02900591
117.197 117.197 90
Ga 1 -0.00000000 0.00000000 -0.00000000 | 0.127989 | 0.127989 | false | 0 | true | 2.674727 | 51.17523956298828 | 12.908219337463379 | 0.416 | Ga is Copper structured and crystallizes in the tetragonal I4/mmm space group. Ga is bonded to twelve equivalent Ga atoms to form a mixture of corner, edge, and face-sharing GaGa₁₂ cuboctahedra. There are four shorter (2.77 Å) and eight longer (3.03 Å) Ga-Ga bond lengths. | Ga | 0.000091 |
mp-1524991 | P1
3.32210346 3.32210346 2.25007520
90 90 140.276
N 1 0.74959942 0.25040058 0.75000000
N 1 0.25040058 0.74959942 0.25000000 | 3.098628 | 3.098628 | false | 0 | true | 4.77572 | null | null | null | N₂ crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two N₂ sheets oriented in the (0, 1, 0) direction. N is bonded in a square co-planar geometry to four equivalent N atoms. All N-N bond lengths are 1.59 Å. | N2 | null |
mp-1525568 | P1
3.99663120 3.29913502 3.30552807
111.44 127.196 52.7965
Hg 1 0.00000000 0.00000000 0.00000000 | 0.004182 | 0.004182 | false | 0 | true | 1.388491 | null | null | null | Hg is Indium structured and crystallizes in the tetragonal I4/mmm space group. Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Hg-Hg bond lengths are 3.30 Å. | Hg | null |
mp-1525745 | P1
2.35187130 2.35140528 4.16585629
106.385 106.527 89.848
O 1 0.90476948 0.91422647 0.82750716
O 1 0.06535952 0.07351353 0.14703684 | 0.280062 | 0.280062 | false | 0 | true | 0.466809 | null | null | null | O₂ is Cubic alpha N2-like structured and crystallizes in the tetragonal I4/mmm 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 1.21 Å. | O2 | null |
mp-166 | P1
3.80522591 3.80522591 3.80522591
107.688 107.688 113.099
Ca 1 0.00000000 0.00000000 0.00000000 | 0.021218 | 0.021218 | false | 0 | true | 2.059159 | 19.973377227783203 | 9.393254280090332 | 0.41 | Ca crystallizes in the tetragonal I4/mmm space group. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent Ca atoms. All Ca-Ca bond lengths are 3.81 Å. | Ca | -0.000065 |
mp-1949606 | P1
9.22587481 9.22587773 11.73257214
90 90 100.119
Cs 1 0.74956731 0.74956731 0.24869720
Cs 1 0.25264593 0.74735407 -0.00000000
Cs 1 0.75264593 0.24735407 0.50000000
Cs 1 0.25043269 0.25043269 0.75130280
Cs 1 0.75043269 0.75043269 0.74869720
Cs 1 0.74735407 0.25264593 -0.00000000
Cs 1 0.24956731 0.24956731 0.25130280
C... | 0 | 0 | true | 0 | true | 0.441819 | null | null | null | Cs is Heusler-derived structured and crystallizes in the orthorhombic Cmce space group. There are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. There are a spread of Cs-Cs bond distances ranging from 5.43-5.50 Å. In the second Cs site, Cs i... | Cs | null |
mp-2739124 | P1
5.42482871 5.42482871 5.44785566
72.2184 72.2184 113.291
Cs 1 0.00000000 0.00000000 0.50000000 | 0.017217 | 0.017217 | false | 0 | true | 0.458613 | null | null | null | Cs is Tungsten structured and crystallizes in the monoclinic C2/m space group. Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. There are a spread of Cs-Cs bond distances ranging from 5.40-5.45 Å. | Cs | null |
mp-2739136 | P1
3.59900765 3.59900765 3.59900765
104.882 104.882 119.1
H 1 0.89834406 0.89834406 0.00000000
H 1 0.10165594 0.10165594 0.00000000 | 0.001879 | 0.001879 | false | 10.5108 | false | -9.619537 | null | null | null | H₂ is Cubic alpha N2-like structured and crystallizes in the tetragonal I4/mmm 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 | null |
mp-2739257 | P1
8.02379118 8.02379118 9.74852620
90 90 104.689
K 1 0.75048702 0.24951298 0.00000000
K 1 0.74951298 0.25048702 0.50000000
K 1 0.75161030 0.75161030 0.25155784
K 1 0.25048702 0.74951298 0.50000000
K 1 0.25161030 0.25161030 0.24844216
K 1 0.74838970 0.74838970 0.75155784
K 1 0.24951298 0.75048702 0.00000000
K 1 0.24838... | 0.000128 | 0.000128 | false | 0 | true | -0.160346 | null | null | null | K is Copper structured and crystallizes in the orthorhombic Cmce space group. There are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent K atoms. There are a spread of K-K bond distances ranging from 4.68-4.71 Å. In the second K site, K is bonded... | K | null |
mp-55 | P1
3.31562202 3.31562067 3.31562064
104.53 104.53 119.882
Sn 1 0.00000000 0.00000000 0.00000000 | 0.228383 | 0.228383 | false | 0 | true | 7.433813 | 42.796119689941406 | 7.381431579589844 | 0.439 | Sn is Protactinium structured and crystallizes in the tetragonal I4/mmm space group. Sn is bonded in a distorted q6 geometry to ten equivalent Sn atoms. All Sn-Sn bond lengths are 3.32 Å. | Sn | 0.00011 |
mp-568714 | P1
6.18860399 6.18860399 6.18860399
93.0631 93.0631 153.269
Bi 1 0.00000000 0.00000000 0.00000000 | 1.166589 | 1.166589 | false | 0 | true | -1.45161 | null | null | null | Bi crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two Bi ribbons oriented in the (0, 0, 1) direction. Bi is bonded in a linear geometry to two equivalent Bi atoms. Both Bi-Bi bond lengths are 2.86 Å. | Bi | null |
mp-568938 | P1
3.77189570 3.63155884 3.63155863
74.3539 58.7132 58.7132
Pr 1 -0.00000000 -0.00000000 0.00000000 | 0.112431 | 0.112431 | false | 0 | true | 3.500425 | null | null | null | Pr is Protactinium structured and crystallizes in the tetragonal I4/mmm space group. Pr is bonded in a 10-coordinate geometry to ten equivalent Pr atoms. There are eight shorter (3.63 Å) and two longer (3.77 Å) Pr-Pr bond lengths. | Pr | null |
mp-569289 | P1
3.43735490 3.43735490 3.43735490
105.956 105.956 116.756
Hg 1 0.00000000 0.00000000 0.00000000 | 0.007561 | 0.007561 | false | 0 | true | 0.913678 | 6.17311429977417 | 2.356203556060791 | null | Hg is Protactinium structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two Hg clusters. Hg is bonded in a distorted body-centered cubic geometry to atoms. | Hg | -0.005107 |
mp-601148 | P1
3.23491200 3.23491200 4.83951600
109.525 109.525 90
I 1 0.00000000 0.00000000 0.00000000 | 0.11938 | 0.11938 | false | 0 | true | 3.368097 | null | null | null | I crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two I sheets oriented in the (0, 0, 1) direction. I is bonded in a square co-planar geometry to four equivalent I atoms. All I-I bond lengths are 3.23 Å. | I | null |
mp-62 | P1
3.19844350 3.19844334 3.19844471
104.198 104.198 120.627
Pa 1 -0.00000000 -0.00000000 0.00000000 | 0 | 0 | true | 0 | true | 13.150432 | {"reuss": 96.151, "voigt": 96.152, "vrh": 96.151} | {"reuss": -32.396, "voigt": 55.296, "vrh": 11.45} | 0.443 | Pa is Protactinium structured and crystallizes in the tetragonal I4/mmm space group. Pa is bonded in a distorted q6 geometry to ten equivalent Pa atoms. There are two shorter (3.17 Å) and eight longer (3.20 Å) Pa-Pa bond lengths. | Pa | null |
mp-623511 | P1
3.40607507 3.40607507 3.40607507
117.163 119.085 93.2893
Sn 1 0.00000000 0.00000000 0.00000000 | 0.061407 | 0.061407 | false | 0 | true | 8.08742 | 46.645179748535156 | 7.0034637451171875 | null | Sn is Copper structured and crystallizes in the tetragonal I4/mmm space group. Sn is bonded to twelve equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing SnSn₁₂ cuboctahedra. There are eight shorter (3.41 Å) and four longer (3.50 Å) Sn-Sn bond lengths. | Sn | 0.00002 |
mp-632172 | P1
3.52260974 3.52260974 3.52260974
101.516 101.516 126.921
H 1 0.88084200 0.88084200 0.00000000
H 1 0.11915800 0.11915800 0.00000000 | 0.000643 | 0.000643 | false | 9.3289 | false | -8.613432 | 6.3539533615112305 | 3.7518155574798584 | null | H₂ is Cubic alpha N2-like structured and crystallizes in the tetragonal I4/mmm 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 0.75 Å. | H2 | 0.00031 |
mp-632291 | P1
3.15592980 3.15592980 3.15592980
115.178 115.178 98.5762
H 1 0.90986229 0.90986229 0.00000000
H 1 0.09013771 0.09013771 -0.00000000 | 0.002951 | 0.002951 | false | 8.8499 | false | -7.80468 | 8.080057144165039 | 4.971798419952393 | null | H₂ is alpha oxygen structured and crystallizes in the tetragonal I4/mmm 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 | 0.003004 |
mp-639755 | P1
5.46169039 4.99157185 4.99157232
72.5839 56.8323 56.8323
Rb 1 0.00000000 -0.00000000 -0.00000000 | 0.007387 | 0.007387 | false | 0 | true | 0.530456 | -0.49173182249069214 | -0.11831819266080856 | null | Rb crystallizes in the tetragonal I4/mmm space group. Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. All Rb-Rb bond lengths are 4.99 Å. | Rb | 0.00002 |
mp-850274 | P1
3.57179573 3.57179573 3.57179573
105.619 105.619 117.485
H 1 0.89994556 0.89994556 0.00000000
H 1 0.10005444 0.10005444 -0.00000000 | 0.001754 | 0.001754 | false | 8.5338 | false | -7.784611 | 5.327291965484619 | 3.059788942337036 | 0.393 | H₂ is Cubic alpha N2-like structured and crystallizes in the tetragonal I4/mmm 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 | 0.000146 |
mp-974920 | P1
3.78080950 3.78080950 3.78080950
121.898 121.898 86.7432
Na 1 0.00000000 0.00000000 0.00000000 | 0.012511 | 0.012511 | false | 0 | true | 1.416623 | 8.649388313293457 | 4.196138381958008 | null | Na is Copper structured and crystallizes in the tetragonal I4/mmm space group. Na is bonded to twelve equivalent Na atoms to form a mixture of corner, edge, and face-sharing NaNa₁₂ cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.78 Å) Na-Na bond lengths. | Na | -0.000006 |
mp-975519 | P1
5.06825768 5.06825768 5.16896109
119.358 119.358 90
Rb 1 0.00000000 0.00000000 -0.00000000 | 0.016627 | 0.016627 | false | 0 | true | 0.558501 | 4.796593657374615e-06 | -0.010561665520071983 | null | Rb is Copper structured and crystallizes in the tetragonal I4/mmm space group. Rb is bonded to twelve equivalent Rb atoms to form a mixture of distorted corner, edge, and face-sharing RbRb₁₂ cuboctahedra. There are four shorter (5.07 Å) and eight longer (5.17 Å) Rb-Rb bond lengths. | Rb | -0.000002 |
mp-999200 | P1
3.84477132 5.08062223 5.08062223
81.7688 67.7669 67.7669
Si 1 0.17880106 0.64239788 0.00000000
Si 1 0.82119894 0.35760212 -0.00000000
Si 1 0.82119894 -0.00000000 0.35760212
Si 1 0.17880106 -0.00000000 0.64239788 | 0.116633 | 0.116633 | false | 0.4398 | false | 5.211933 | {"reuss": 81.123, "voigt": 81.551, "vrh": 81.337} | {"reuss": 45.51, "voigt": 48.137, "vrh": 46.823} | 0.259 | Si is Theoretical Carbon Structure structured and crystallizes in the tetragonal I4/mmm space group. Si is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing SiSi₄ tetrahedra. There are two shorter (2.34 Å) and two longer (2.38 Å) Si-Si bond lengths. | Si | null |
mp-1057139 | P1
2.46648806 3.34696669 3.34696669
82.197 68.3789 68.3789
Mn 1 0.25000000 0.50000000 0.50000000
Mn 1 -0.00000000 0.00000000 0.00000000 | 0.65752 | 0.65752 | false | 0 | true | 5.825163 | null | null | null | Mn is beta Sn structured and crystallizes in the tetragonal I4₁/amd space group. Mn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. There are four shorter (2.28 Å) and two longer (2.47 Å) Mn-Mn bond lengths. | Mn | null |
mp-10617 | P1
4.04175293 5.61766191 5.61766179
82.5528 68.916 68.916
Sr 1 0.62478142 0.25000000 0.25000000
Sr 1 0.37521858 0.75000000 0.75000000 | 0.258649 | 0.258649 | false | 0 | true | 1.330221 | null | null | null | Sr is beta Sn structured and crystallizes in the tetragonal I4₁/amd space group. Sr is bonded to six equivalent Sr atoms to form a mixture of distorted corner and edge-sharing SrSr₆ pentagonal pyramids. There are four shorter (3.84 Å) and two longer (4.04 Å) Sr-Sr bond lengths. | Sr | null |
mp-1180961 | P1
4.41621776 4.41621843 8.63061445
104.824 104.824 90
K 1 0.12500000 0.37500000 0.75000000
K 1 0.87500000 0.62500000 0.25000000 | 0.071199 | 0.071199 | false | 0 | true | 0.007577 | 17.265905380249023 | 4.442011833190918 | null | K crystallizes in the tetragonal I4₁/amd space group. K is bonded to eight equivalent K atoms to form a mixture of corner and edge-sharing KK₈ hexagonal bipyramids. There are four shorter (4.42 Å) and four longer (4.59 Å) K-K bond lengths. | K | -0.000005 |
mp-1184591 | P1
4.43168593 4.43168593 4.43168593
97.2335 97.2335 138.432
Hg 1 -0.00000000 -0.00000000 -0.00000000
Hg 1 0.25000000 0.75000000 0.50000000 | 0.010926 | 0.010926 | false | 0 | true | 0.548319 | 10.447429656982422 | 6.351783752441406 | null | Hg is beta Sn structured and crystallizes in the tetragonal I4₁/amd space group. Hg is bonded to six equivalent Hg atoms to form a mixture of distorted corner and edge-sharing HgHg₆ pentagonal pyramids. There are four shorter (3.03 Å) and two longer (3.15 Å) Hg-Hg bond lengths. | Hg | -0.000064 |
mp-1216274 | P1
2.66914100 2.66914100 9.84633215
82.2102 82.2102 90
W 1 0.43530500 0.68530500 0.12939000
W 1 0.18530500 0.93530500 0.62939000
W 1 0.56469500 0.31469500 0.87061000
W 1 0.81469500 0.06469500 0.37061000 | 0.80413 | 0.80413 | false | 0 | true | 6.632142 | null | null | null | W crystallizes in the tetragonal I4₁/amd space group. W is bonded in a 10-coordinate geometry to ten equivalent W atoms. There are a spread of W-W bond distances ranging from 2.67-3.00 Å. | W | null |
mp-1525145 | P1
3.34464772 4.72845833 4.72845764
83.7102 70.9591 70.9591
Bi 1 0.87275787 0.24963634 0.24963634
Bi 1 0.12724213 0.75036366 0.75036366 | 0.08174 | 0.08174 | false | 0 | true | 5.717381 | null | null | null | Bi is beta Sn structured and crystallizes in the monoclinic C2/m space group. Bi is bonded to six equivalent Bi atoms to form a mixture of distorted corner and edge-sharing BiBi₆ pentagonal pyramids. There are a spread of Bi-Bi bond distances ranging from 3.24-3.34 Å. | Bi | null |
mp-639736 | P1
9.13108259 9.13108259 9.13108259
149.796 149.796 43.2408
Rb 1 0.25000000 0.75000000 0.50000000
Rb 1 0.50000000 0.50000000 0.00000000 | 0.070195 | 0.070195 | false | 0 | true | 0.095468 | -4.752638816833496 | 1.2606124877929688 | null | Rb is Hg_xSn-like structured and crystallizes in the tetragonal I4₁/amd space group. Rb is bonded to eight equivalent Rb atoms to form a mixture of corner and edge-sharing RbRb₈ hexagonal bipyramids. There are four shorter (4.76 Å) and four longer (4.87 Å) Rb-Rb bond lengths. | Rb | 0.000098 |
mp-78 | P1
2.79482529 3.89984010 3.89984126
82.623 69.0026 69.0026
Ge 1 0.37500000 0.25000000 0.75000000
Ge 1 0.62500000 0.75000000 0.25000000 | 0.229719 | 0.229719 | false | 0 | true | 6.064065 | {"reuss": 69.3, "voigt": 69.338, "vrh": 69.319} | {"reuss": 36.186, "voigt": 41.829, "vrh": 39.008} | 0.263 | Ge is beta Sn structured and crystallizes in the tetragonal I4₁/amd space group. Ge is bonded to six equivalent Ge atoms to form a mixture of distorted corner and edge-sharing GeGe₆ pentagonal pyramids. There are four shorter (2.67 Å) and two longer (2.79 Å) Ge-Ge bond lengths. | Ge | null |
mp-84 | P1
3.19860398 4.45495469 4.45495436
82.5953 68.9616 68.9616
Sn 1 0.37500000 0.25000000 0.75000000
Sn 1 0.62500000 0.75000000 0.25000000 | 0.120178 | 0.120178 | false | 0 | true | 8.143029 | 55.15348434448242 | 14.721203804016113 | 0.274 | Sn is beta Sn structured and crystallizes in the tetragonal I4₁/amd space group. Sn is bonded to six equivalent Sn atoms to form a mixture of distorted corner and edge-sharing SnSn₆ pentagonal pyramids. There are four shorter (3.05 Å) and two longer (3.20 Å) Sn-Sn bond lengths. | Sn | 0.000046 |
mp-92 | P1
2.65853078 3.60745856 3.60745936
82.1965 68.3783 68.3783
Si 1 0.37500000 0.25000000 0.75000000
Si 1 0.62500000 0.75000000 0.25000000 | 0.28874 | 0.28874 | false | 0 | true | 8.877914 | {"reuss": 106.894, "voigt": 108.333, "vrh": 107.613} | {"reuss": 60.243, "voigt": 65.549, "vrh": 62.896} | 0.255 | Si is beta Sn structured and crystallizes in the tetragonal I4₁/amd space group. Si is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are four shorter (2.46 Å) and two longer (2.66 Å) Si-Si bond lengths. | Si | null |
mp-1008498 | P1
6.66028623 6.23236203 6.23236468
73.4722 57.706 57.706
Ca 1 0.17084418 0.15874759 0.49957835
Ca 1 0.82915582 0.84125241 0.50042165
Ca 1 0.32915582 0.50042165 0.84125041
Ca 1 0.67084418 0.49957835 0.15874959 | 0.179569 | 0.179569 | false | 0 | true | 1.815215 | {"reuss": 11.188, "voigt": 13.203, "vrh": 12.196} | {"reuss": 8.714, "voigt": -137.21, "vrh": -64.248} | -2.984 | Ca crystallizes in the tetragonal I4/mcm space group. Ca is bonded in a 7-coordinate geometry to seven equivalent Ca atoms. There are a spread of Ca-Ca bond distances ranging from 3.60-3.91 Å. | Ca | null |
mp-1078640 | P1
10.91170825 10.91170825 10.91170825
96.8849 96.8849 139.486
K 1 0.58277600 0.29864100 0.88141600
K 1 0.41722400 0.70135900 0.11858400
K 1 0.91722400 0.79864100 0.71586500
K 1 0.08277600 0.20135900 0.28413500
K 1 0.29864100 0.41722400 0.71586500
K 1 0.70135900 0.58277600 0.28413500
K 1 0.79864100 0.08277600 0.8814160... | 0.16635 | 0.16635 | false | 0 | true | -0.640694 | null | null | null | K is alpha-like structured and crystallizes in the tetragonal I4/mcm space group. K is bonded in a 7-coordinate geometry to seven equivalent K atoms. There are a spread of K-K bond distances ranging from 4.42-4.49 Å. | K | null |
mp-1102666 | P1
7.69109200 7.27326700 7.27326700
90 90 90
Pb 1 0.75000000 0.34115600 0.34256400
Pb 1 0.75000000 0.15884400 0.84256400
Pb 1 0.75000000 0.65884400 0.65743600
Pb 1 0.75000000 0.84115600 0.15743600
Pb 1 0.25000000 0.65743600 0.34115600
Pb 1 0.25000000 0.84256400 0.84115600
Pb 1 0.25000000 0.34256400 0.65884400
Pb 1 0.25... | 0.115926 | 0.115926 | false | 0 | true | 6.103047 | null | null | null | Pb crystallizes in the tetragonal P4₂/mbc space group. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Pb-Pb bond distances ranging from 3.25-3.35 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight equival... | Pb | null |
mp-567144 | P1
4.05097341 6.04851817 6.04851761
83.5613 70.4352 70.4352
Sb 1 0.65126306 0.19747489 0.50000000
Sb 1 0.15126306 0.50000000 0.19747489
Sb 1 0.34873694 0.80252511 0.50000000
Sb 1 0.84873694 0.50000000 0.80252511 | 0.270596 | 0.270596 | false | 0 | true | 5.657675 | null | null | null | Sb crystallizes in the tetragonal I4/mcm space group. Sb is bonded in a 6-coordinate geometry to six equivalent Sb atoms. There are two shorter (3.03 Å) and four longer (3.17 Å) Sb-Sb bond lengths. | Sb | null |
mp-567308 | P1
5.41248695 5.13764501 5.13764473
73.8911 58.214 58.214
Sc 1 0.33627002 0.82746097 0.50000000
Sc 1 0.16372998 0.50000000 0.17253903
Sc 1 0.83627002 0.50000000 0.82746097
Sc 1 0.66372998 0.17253903 0.50000000 | 0.205734 | 0.205734 | false | 0 | true | 3.343401 | {"reuss": 45.34, "voigt": 45.715, "vrh": 45.528} | {"reuss": 44.163, "voigt": 17.188, "vrh": 30.675} | 0.225 | Sc crystallizes in the tetragonal I4/mcm space group. Sc is bonded in a 11-coordinate geometry to eleven equivalent Sc atoms. There are a spread of Sc-Sc bond distances ranging from 2.86-3.38 Å. | Sc | null |
mp-567826 | P1
7.15361214 6.88334472 6.88326127
74.3345 58.692 58.6924
Sr 1 0.33545222 0.82909556 0.50000000
Sr 1 0.66454778 0.17090444 0.50000000
Sr 1 0.16455125 0.50000000 0.17089949
Sr 1 0.83544875 0.50000000 0.82910051 | 0.181785 | 0.181785 | false | 0 | true | 1.341256 | null | null | null | Sr crystallizes in the tetragonal I4/mcm space group. Sr is bonded in a 11-coordinate geometry to eleven equivalent Sr atoms. There are a spread of Sr-Sr bond distances ranging from 3.87-4.50 Å. | Sr | null |
mp-568087 | P1
4.13126400 6.62324317 6.62324317
84.4182 71.8277 71.8277
Bi 1 0.85434500 0.79131100 0.50000000
Bi 1 0.14565500 0.20868900 0.50000000
Bi 1 0.64565600 0.50000000 0.20868800
Bi 1 0.35434400 0.50000000 0.79131200 | 0.214916 | 0.214916 | false | 0 | true | 4.002964 | null | null | null | Bi crystallizes in the tetragonal I4/mcm space group. Bi is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are four shorter (3.31 Å) and two longer (3.34 Å) Bi-Bi bond lengths. | Bi | null |
mp-570384 | P1
7.67354129 6.98958920 6.98958891
72.4631 56.7066 56.7066
Ba 1 0.18185688 0.50000000 0.13628523
Ba 1 0.81814312 0.50000000 0.86371477
Ba 1 0.68185688 0.13628523 0.50000000
Ba 1 0.31814312 0.86371477 0.50000000 | 0.130228 | 0.130228 | false | 0 | true | 1.544258 | null | null | null | Ba crystallizes in the tetragonal I4/mcm space group. Ba is bonded in a 7-coordinate geometry to seven equivalent Ba atoms. There are a spread of Ba-Ba bond distances ranging from 4.15-4.28 Å. | Ba | null |
mp-1065250 | P1
4.93800100 3.72286500 7.33113612
89.5372 90 90
S 1 0.34688300 0.22716400 0.26056000
S 1 0.15311700 0.72716400 0.26056000
S 1 0.84688300 0.27283600 0.73944000
S 1 0.65311700 0.77283600 0.73944000 | 0.347628 | 0.347628 | false | 0.0097 | false | 0.504719 | null | null | null | S crystallizes in the monoclinic P2₁/c space group. The structure is one-dimensional and consists of two S ribbons oriented in the (1, 0, 0) direction. S is bonded in a bent 120 degrees geometry to two equivalent S atoms. Both S-S bond lengths are 2.09 Å. | S | null |
mp-1077098 | P1
6.48343000 6.07404800 6.24672577
66.5084 90 90
Hg 1 0.00000000 0.00000000 0.00000000
Hg 1 0.50000000 0.00000000 0.50000000
Hg 1 0.35727400 0.58311000 0.26013600
Hg 1 0.85727400 0.41689000 0.23986400
Hg 1 0.64272600 0.41689000 0.73986400
Hg 1 0.14272600 0.58311000 0.76013600 | 0.017944 | 0.017944 | false | 1.0394 | false | -0.670068 | 4.757342338562012 | 1.260970115661621 | null | Hg crystallizes in the monoclinic P2₁/c space group. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Hg atoms. There are two shorter (3.34 Å) and two longer (3.38 Å) Hg-Hg bond lengths. In the second Hg site, Hg is bonded in a 7-coordinate geometry t... | Hg | -0.000047 |
mp-1080694 | P1
5.10578599 4.64449565 5.13438843
90 105.626 90
Os 1 0.39332799 0.33821046 0.79599524
Os 1 0.60667201 0.83821046 0.70400476
Os 1 0.60667201 0.66178954 0.20400476
Os 1 0.39332799 0.16178954 0.29599524
Os 1 0.86208180 0.34195662 0.63869562
Os 1 0.13791820 0.84195662 0.86130438
Os 1 0.13791820 0.65804338 0.36130438
Os 1... | 0.234446 | 0.234446 | false | 0 | true | 8.135618 | null | null | null | Os is High pressure (38.9 GPa) phase of lithium-like structured and crystallizes in the monoclinic P2₁/c space group. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 11-coordinate geometry to eleven Os atoms. There are a spread of Os-Os bond distances ranging from 2.57-2.74 Å. In the second... | Os | null |
mp-1094073 | P1
6.97580153 4.61428771 3.63217470
90 94.5353 90
S 1 0.26169478 0.89122579 0.73972257
S 1 0.26169478 0.10877421 0.23972257
S 1 0.75830522 0.60877421 0.79727743
S 1 0.75830522 0.39122579 0.29727743 | 0.570869 | 0.570869 | false | 0 | true | 2.164627 | null | null | null | S crystallizes in the monoclinic P2₁/c space group. The structure is one-dimensional and consists of two S ribbons oriented in the (1, 0, 0) direction. S is bonded in a bent 120 degrees geometry to two equivalent S atoms. Both S-S bond lengths are 2.08 Å. | S | null |
mp-1179643 | P1
5.30181300 3.72412200 7.97767827
87.9429 90 90
S 1 0.34024500 0.52516900 0.25446700
S 1 0.15975500 0.02516900 0.25446700
S 1 0.65975500 0.47483100 0.74553300
S 1 0.84024500 0.97483100 0.74553300 | 0.348407 | 0.348407 | false | 0 | true | -0.316477 | null | null | null | S crystallizes in the monoclinic P2₁/c space group. The structure is one-dimensional and consists of two S ribbons oriented in the (1, 0, 0) direction. S is bonded in a bent 120 degrees geometry to two equivalent S atoms. Both S-S bond lengths are 2.09 Å. | S | null |
mp-1179962 | P1
6.89740059 3.60405098 6.35451750
90.2212 106.229 89.9721
Pu 1 0.67170200 0.38346200 0.07385700
Pu 1 0.14009200 0.12698400 0.44228500
Pu 1 0.35945400 0.62772800 0.55758200
Pu 1 0.82826100 0.88264800 0.92576100
Pu 1 0.32811900 0.61584700 0.92615000
Pu 1 0.85988100 0.87369400 0.55761200
Pu 1 0.64063200 0.37289200 0.442... | 0.000139 | 0.000139 | false | 0 | true | 16.10361 | null | null | null | Pu crystallizes in the monoclinic P2₁/c space group. There are two inequivalent Pu sites. In the first Pu site, Pu is bonded to four Pu atoms to form distorted corner-sharing PuPu₄ trigonal pyramids. There are a spread of Pu-Pu bond distances ranging from 2.41-2.44 Å. In the second Pu site, Pu is bonded to four Pu atom... | Pu | null |
mp-1180157 | P1
3.73593912 17.40560000 11.69387847
90 72.6925 90
Os 1 0.29820800 0.37913800 0.79498600
Os 1 0.70179200 0.87913800 0.70501400
Os 1 0.70179200 0.62086200 0.20501400
Os 1 0.29820800 0.12086200 0.29498600
Os 1 0.90190800 0.36873800 0.68362200
Os 1 0.09809200 0.86873800 0.81637800
Os 1 0.09809200 0.63126200 0.31637800
Os... | 3.903549 | 3.903549 | false | 0 | true | -2.275508 | null | null | null | Os is alpha-like structured and crystallizes in the monoclinic P2₁/c space group. The structure is one-dimensional and consists of four Os ribbons oriented in the (1, 0, 0) direction. There are two inequivalent Os sites. In the first Os site, Os is bonded in a bent 120 degrees geometry to two equivalent Os atoms. Both ... | Os | null |
mp-542461 | P1
9.26334182 9.58286289 11.84337975
90 90.5591 90
Se 1 0.31779992 0.48861199 0.23827012
Se 1 0.18220008 0.98861199 0.26172988
Se 1 0.68220008 0.51138801 0.76172988
Se 1 0.81779992 0.01138801 0.73827012
Se 1 0.42115709 0.65626136 0.35817746
Se 1 0.07884291 0.15626136 0.14182254
Se 1 0.57884291 0.34373864 0.64182254
Se ... | 0.003576 | 0.003576 | false | 1.5703 | false | -0.069149 | {"reuss": 0.849, "voigt": 1.331, "vrh": 1.09} | {"reuss": 0.376, "voigt": 0.754, "vrh": 0.5650000000000001} | 0.279 | Se is alpha-like structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four Se clusters. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to two Se atoms. Both Se-Se bond lengths are 2.34 Å. In the second Se s... | Se | null |
mp-542605 | P1
8.27211683 9.63062743 13.28031297
93.365 90 90
Se 1 0.68966931 0.57311896 0.41126681
Se 1 0.18966931 0.42688104 0.08873319
Se 1 0.31033069 0.42688104 0.58873319
Se 1 0.81033069 0.57311896 0.91126681
Se 1 0.77015972 0.75755817 0.52232994
Se 1 0.27015972 0.24244183 0.97767006
Se 1 0.22984028 0.24244183 0.47767006
Se 1... | 0.001804 | 0.001804 | false | 1.3902 | false | 0.111141 | null | null | null | Se is beta Selenium structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four Se clusters. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to two Se atoms. Both Se-Se bond lengths are 2.34 Å. In the second S... | Se | null |
mp-556269 | P1
8.14113499 14.21340624 17.44033624
90 103.186 90
S 1 0.38557602 0.01792711 0.35900931
S 1 0.76736862 0.47868712 0.62756157
S 1 0.22520431 0.75681747 0.34899311
S 1 0.61442398 0.98207289 0.64099069
S 1 0.21091680 0.31963020 0.64245904
S 1 0.77479569 0.25681747 0.15100689
S 1 0.78908320 0.81963020 0.85754096
S 1 0.606... | 0.03134 | 0.03134 | false | 2.3783 | false | 0.315106 | null | null | null | S is alpha-like structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of eight S clusters. There are nine inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There is one shorter (2.03 Å) and one longer (2.08 Å) S-S bo... | S | null |
mp-557488 | P1
7.40969128 10.80825486 12.41614071
92.5547 90 90
S 1 0.48195989 0.71202696 0.56303158
S 1 0.41465270 0.30659968 0.59043592
S 1 0.51065188 0.98380368 0.33605377
S 1 0.01804011 0.21202696 0.06303158
S 1 0.98934812 0.48380368 0.83605377
S 1 0.06408613 0.30237633 0.81173056
S 1 0.94016092 0.81553331 0.64855593
S 1 0.266... | 0.012286 | 0.012286 | false | 2.4187 | false | 0.071259 | null | null | null | S is alpha-like structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of two S clusters. There are nine inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There is one shorter (2.05 Å) and one longer (2.06 Å) S-S bond... | S | null |
mp-557559 | P1
7.88263751 9.71468292 9.94630688
101.395 90 90
S 1 0.08145048 0.10457449 0.31711324
S 1 0.61410251 0.66625188 0.46184752
S 1 0.78285600 0.07634326 0.06742281
S 1 0.38524437 0.76273187 0.22174370
S 1 0.40239755 0.86455109 0.77766521
S 1 0.59760245 0.13544891 0.22233479
S 1 0.61475563 0.23726813 0.77825630
S 1 0.11410... | 0.030135 | 0.030135 | false | 2.4963 | false | 0.374627 | {"reuss": 0.635, "voigt": 1.116, "vrh": 0.876} | {"reuss": 0.421, "voigt": 0.374, "vrh": 0.398} | 0.303 | S is red selenium-like structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four S clusters. There are seven inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There is one shorter (1.98 Å) and one longer (2.11 Å)... | S | null |
mp-570481 | P1
9.44550464 14.78493939 15.31824251
90 93.4667 90
Se 1 0.16581030 0.83308821 0.08915907
Se 1 0.96263048 0.85904742 0.81656881
Se 1 0.36720616 0.23507614 0.68836020
Se 1 0.85103504 0.70693955 0.52574195
Se 1 0.35202563 0.98859060 0.90990316
Se 1 0.11349229 0.72089911 0.98405300
Se 1 0.59449256 0.35038179 0.52844973
Se... | 0 | 0 | true | 1.7696 | false | -0.317318 | null | null | null | Se is red selenium structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of eight Se clusters. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to two Se atoms. Both Se-Se bond lengths are 2.34 Å. In the second S... | Se | null |
mp-583072 | P1
12.93778824 13.33856392 18.07733430
69.8198 90 90
S 1 0.19307935 0.35766987 0.26212524
S 1 0.55524957 0.59347523 0.72332909
S 1 0.34319018 0.29299314 0.88247892
S 1 0.32972591 0.94917548 0.76021040
S 1 0.70241488 0.22670627 0.37095371
S 1 0.55707733 0.73782847 0.73257521
S 1 0.35840822 0.79618843 0.10951225
S 1 0.65... | 0.026071 | 0.026071 | false | 2.4672 | false | 1.089096 | null | null | null | S is alpha-like structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of eight S clusters. In four of the S clusters, there are thirteen inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There is one shorter (1.99 Å)... | S | null |
mp-723638 | P1
4.71844100 10.10800500 15.70374058
73.9242 90 90
C 1 0.92032600 0.33682300 0.62426500
C 1 0.42032600 0.16317700 0.87573500
C 1 0.07967400 0.66317700 0.37573500
C 1 0.57967400 0.83682300 0.12426500
C 1 0.97054000 0.21017800 0.60912500
C 1 0.47054000 0.28982200 0.89087500
C 1 0.02946000 0.78982200 0.39087500
C 1 0.529... | 1.041365 | 1.041365 | false | 1.8766 | false | -0.546886 | null | null | null | C is Indium-like structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of two C clusters. There are twelve inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are two shorter (1.39 Å) and one longer (1.50 ... | C | null |
mp-83 | P1
6.17737842 15.54675498 15.56810536
91.9126 90 89.9998
S 1 0.93583876 0.51311092 0.21536422
S 1 0.43583857 0.98687303 0.28465622
S 1 0.06412675 0.48684996 0.78462173
S 1 0.56413681 0.01315771 0.71536385
S 1 0.19920196 0.61279047 0.57330533
S 1 0.69919538 0.88719431 0.92669349
S 1 0.80079969 0.38720389 0.42671575
S 1 ... | 0.02893 | 0.02893 | false | 2.5729 | false | 0.403261 | null | null | null | S is red selenium-like structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of eight S clusters. There are seven 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 2.04 Å. In the second S si... | S | null |
mp-608100 | P1
15.49898770 15.49898770 5.31359100
90 90 120
S 1 0.30035000 0.72196100 0.75598900
S 1 0.21468300 0.33383400 0.36301200
S 1 0.11915100 0.78531700 0.36301200
S 1 0.66616600 0.88084900 0.36301200
S 1 0.13636500 0.38740500 0.23891300
S 1 0.27803900 0.57838900 0.75598900
S 1 0.58249200 0.06330300 0.31774400
S 1 0.4216110... | 0.440143 | 0.440143 | false | 0.3109 | false | -1.73666 | null | null | null | S is Indium-like structured and crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of seven S clusters. In three of the S clusters, S is bonded in a single-bond geometry to one S atom. The S-S bond length is 1.90 Å. In four of the S clusters, S is bonded in a 2-coordinate geomet... | S | null |
mp-655141 | P1
14.48037559 14.48037559 4.92590800
90 90 120
S 1 0.20207000 0.65303400 0.64294900
S 1 0.27403200 0.46454800 0.32469100
S 1 0.19051500 0.72596800 0.32469100
S 1 0.53545200 0.80948500 0.32469100
S 1 0.12078800 0.37892300 0.33676400
S 1 0.34696600 0.54903600 0.64294900
S 1 0.65004700 0.06238300 0.19418100
S 1 0.4509640... | 0.357309 | 0.357309 | false | 0.8323 | false | -2.144455 | null | null | null | S is Indium-like structured and crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of six S clusters. There are three inequivalent S sites. In the first S site, S is bonded in a single-bond geometry to one S atom. The S-S bond length is 1.94 Å. In the second S site, S is bonded ... | S | null |
mp-128 | P1
5.96591555 6.11993239 6.11993334
70.0246 71.0378 108.962
Ge 1 0.28551900 0.00000000 0.00000000
Ge 1 0.71448100 0.00000000 0.00000000
Ge 1 0.97307000 0.69483700 0.49687700
Ge 1 0.46994700 0.49687700 0.80828600
Ge 1 0.27823300 0.80828600 0.69483700
Ge 1 0.02693000 0.30516300 0.50312300
Ge 1 0.53005300 0.50312300 0.191... | 0.147586 | 0.147586 | false | 0 | true | 5.358412 | {"reuss": 55.597, "voigt": 56.024, "vrh": 55.811} | {"reuss": 39.611, "voigt": 41.006, "vrh": 40.309} | 0.209 | Ge is BC8 structured and crystallizes in the trigonal R̅3 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 trigonal pyramids. There are three shorter (2.53 Å) and one longer (2.56 Å) Ge-Ge bond length. In the second Ge site, Ge is bonded ... | Ge | null |
mp-147 | P1
6.72650907 6.72650791 6.72650912
114.439 114.439 114.439
Se 1 0.27408456 0.15085611 0.90726827
Se 1 0.90726827 0.27408456 0.15085611
Se 1 0.15085611 0.90726827 0.27408456
Se 1 0.72591544 0.84914389 0.09273173
Se 1 0.09273173 0.72591544 0.84914389
Se 1 0.84914389 0.09273173 0.72591544 | 0.023391 | 0.023391 | false | 1.5329 | false | 0.984292 | 45.24474334716797 | 15.260673522949219 | 0.133 | Se is alpha Selenium-like structured and crystallizes in the trigonal R̅3 space group. The structure is zero-dimensional and consists of three Se clusters. Se is bonded in a water-like geometry to two equivalent Se atoms. Both Se-Se bond lengths are 2.37 Å. | Se | 0.000036 |
mp-571520 | P1
5.75924370 5.75924457 5.75924622
109.845 109.845 109.845
Si 1 0.01710242 0.71491061 0.51876050
Si 1 0.98289758 0.28508839 0.48123950
Si 1 0.71284515 0.71284515 0.71284515
Si 1 0.28508839 0.48123950 0.98289758
Si 1 0.48123950 0.98289758 0.28508839
Si 1 0.71491061 0.51876050 0.01710242
Si 1 0.28715485 0.28715485 0.287... | 0.196941 | 0.196941 | false | 0 | true | 7.156996 | {"reuss": 79.274, "voigt": 79.906, "vrh": 79.59} | {"reuss": 59.435, "voigt": 61.985, "vrh": 60.71} | 0.196 | Si is BC8 structured and crystallizes in the trigonal R̅3 space group. There are two inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi₄ trigonal pyramids. There is one shorter (2.34 Å) and three longer (2.38 Å) Si-Si bond lengths. In the second Si site, Si is bonded ... | Si | null |
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