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-1014013 | P1
3.28372772 34.85703099 4.63208471
90 90 90
P 1 0.00000000 0.11816593 0.59215072
P 1 -0.00000000 0.17764307 0.40784928
P 1 0.50000000 0.17764307 0.09215072
P 1 0.50000000 0.11816593 0.90784928 | 0.053987 | 0.053987 | false | 0.8832 | false | -3.412703 | 10.448280334472656 | 7.115462303161621 | 0.259 | P crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of two P clusters. P is bonded in a single-bond geometry to one P atom. The P-P bond length is 2.24 Å. | P | 0.000026 |
mp-1189505 | P1
4.23978900 9.46016300 9.70964800
90 90 90
N 1 0.00000000 0.50000000 0.50000000
N 1 0.00000000 0.00000000 0.00000000
N 1 0.00000000 0.50000000 0.00000000
N 1 0.00000000 0.00000000 0.50000000
N 1 0.00000000 0.50000000 0.37771300
N 1 0.00000000 0.00000000 0.12228700
N 1 0.00000000 0.50000000 0.62228700
N 1 0.00000000 0... | 2.177411 | 2.177411 | false | 0.2718 | false | -3.363614 | null | null | null | N₂ is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of eight N₂ clusters. In four of the N₂ clusters, there are two inequivalent N sites. In the first N site, N is bonded in a linear geometry to two equivalent N atoms. Both N-N... | N2 | null |
mp-1545661 | P1
3.44975238 8.30405354 8.23767480
90 90 90
N 1 0.00000000 0.50000000 0.50000000
N 1 0.00000000 0.00000000 -0.00000000
N 1 0.00000000 0.50000000 -0.00000000
N 1 0.00000000 0.00000000 0.50000000
N 1 0.00000000 0.50000000 0.35606509
N 1 0.00000000 0.00000000 0.14393491
N 1 0.00000000 0.50000000 0.64393491
N 1 0.00000000... | 2.004469 | 2.004469 | false | 0.4634 | false | -1.116145 | null | null | null | N₂ is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of eight N₂ clusters. In four of the N₂ clusters, there are two inequivalent N sites. In the first N site, N is bonded in a linear geometry to two equivalent N atoms. Both N-N... | N2 | null |
mp-1012110 | P1
5.47713187 9.20708993 9.90287917
90 90 90
Cs 1 0.73536810 0.75000000 0.39301376
Cs 1 0.26463190 0.25000000 0.60698624
Cs 1 0.73536810 0.25000000 0.10698624
Cs 1 0.26463190 0.75000000 0.89301376 | 0.024368 | 0.024368 | false | 0 | true | 0.529252 | null | null | null | Cs is beta Np structured and crystallizes in the orthorhombic Pbcm 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 5.41-5.58 Å. | Cs | 0 |
mp-1065340 | P1
2.80966200 4.86387000 4.92369500
90 90 90
W 1 0.79317200 0.56315700 0.25000000
W 1 0.20682800 0.06315700 0.25000000
W 1 0.20682800 0.43684300 0.75000000
W 1 0.79317200 0.93684300 0.75000000 | 0.491392 | 0.491392 | false | 0 | true | 6.583534 | null | null | null | W is beta Np structured and crystallizes in the orthorhombic Pbcm space group. W is bonded to twelve equivalent W atoms to form a mixture of corner, edge, and face-sharing WW₁₂ cuboctahedra. There are a spread of W-W bond distances ranging from 2.70-3.06 Å. | W | null |
mp-1182809 | P1
5.51925725 10.05168150 8.98807487
90 90 90
Cs 1 0.73930103 0.39474360 0.75000000
Cs 1 0.26069897 0.60525640 0.25000000
Cs 1 0.73930103 0.10525640 0.25000000
Cs 1 0.26069897 0.89474360 0.75000000 | 0.024276 | 0.024276 | false | 0 | true | 0.590964 | null | null | null | Cs is Magnesium structured and crystallizes in the orthorhombic Pbcm 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 4-coordinate geometry to four equivalent Cs atoms. There are two shorter (5.35 Å) and two longer (5.52 Å) Cs-Cs bond len... | Cs | 0 |
mp-1147718 | P1
9.18666900 10.20196700 14.64883900
90 90 90
C 1 0.42112900 0.16218500 0.46748700
C 1 0.42112900 0.83781500 0.53251300
C 1 0.58774000 0.93990100 0.96451200
C 1 0.58774000 0.06009900 0.03548800
C 1 0.91226000 0.43990100 0.53548800
C 1 0.91226000 0.56009900 0.46451200
C 1 0.41226000 0.06009900 0.03548800
C 1 0.41226000... | 0.388693 | 0.388693 | false | 0.9669 | false | 1.759911 | null | null | null | C crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of two C ribbons oriented in the (1, 0, 0) direction. There are sixteen inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C-C bond distances rangi... | C | null |
mp-1193675 | P1
5.03164439 5.59965214 6.93884639
90 90 90
B 1 0.65312716 0.90709990 0.29187771
B 1 0.34687284 0.09290010 0.29187771
B 1 0.15312716 0.59290010 0.20812229
B 1 0.84687284 0.40709990 0.20812229
B 1 0.34687284 0.09290010 0.70812229
B 1 0.65312716 0.90709990 0.70812229
B 1 0.84687284 0.40709990 0.79187771
B 1 0.15312716 0... | 0.029066 | 0.029066 | false | 1.5133 | false | 6.283608 | null | null | null | B is alpha boron-like structured and crystallizes in the orthorhombic Pnnm space group. There are five 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 1.76-2.07 Å. In the second B site, B is bonded in a 6-coordinat... | B | null |
mp-1205283 | P1
9.05052297 9.51238690 13.14907551
90 90 90
C 1 0.50000000 0.23974934 0.28777988
C 1 0.50000000 0.76025066 0.71222012
C 1 0.00000000 0.26025066 0.78777988
C 1 0.00000000 0.73974934 0.21222012
C 1 0.41241806 0.73580125 0.28582044
C 1 0.41241806 0.26419875 0.71417956
C 1 0.08758194 0.76419875 0.78582044
C 1 0.08758194 ... | 0.699303 | 0.699303 | false | 0.106 | false | 3.586332 | null | null | null | C crystallizes in the orthorhombic Pnnm space group. There are sixteen inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.38 Å) and two longer (1.45 Å) C-C bond lengths. In the second C site, C is bonded in a trigonal planar geometry to three C... | C | null |
mp-558014 | P1
4.81074221 9.26907794 14.90886869
90 90 90
S 1 0.00762547 0.31215847 0.88805524
S 1 0.50000000 0.50000000 0.27588367
S 1 0.22595668 0.73138934 -0.00000000
S 1 0.99237453 0.68784153 0.11194476
S 1 0.76670786 0.86932655 0.85782697
S 1 0.49237453 0.81215847 0.61194476
S 1 0.26670786 0.63067345 0.64217303
S 1 0.50000000... | 0.010299 | 0.010299 | false | 2.1763 | false | -0.30842 | null | null | null | S is alpha-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two 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. Both S-S bond lengths are 2.05 Å. In the second S site, S is ... | S | null |
mp-568028 | P1
9.54116000 8.21842155 13.98774552
90 90 90
C 1 0.28371682 0.85135886 0.85297075
C 1 0.35221549 0.18355799 0.55434849
C 1 0.83466803 0.77543434 0.78734351
C 1 0.32535316 0.81016802 0.04264759
C 1 0.12045855 0.31949161 0.88247460
C 1 0.71628318 0.85135886 0.85297075
C 1 0.67464684 0.18983198 0.95735241
C 1 0.14778451 ... | 0.530861 | 0.530861 | false | 0.3042 | false | 3.960724 | null | null | null | C crystallizes in the orthorhombic Pnnm space group. There are sixteen inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C-C bond distances ranging from 1.36-1.58 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atom... | C | null |
mp-1247180 | P1
3.24198982 5.12650792 15.10434039
90.1325 90.0034 89.9987
Mg 1 0.51981226 0.01373194 0.16790099
Mg 1 0.01970165 0.98623594 0.33214091
Mg 1 0.01818479 0.98825488 0.66740256
Mg 1 0.51829494 0.01162929 0.83253003
Mg 1 0.01791688 0.51185541 0.84884231
Mg 1 0.51790891 0.48821264 0.65113195
Mg 1 0.51878273 0.48641930 0.34... | 0.177379 | 0.177379 | false | 0 | true | 1.721695 | null | null | null | Mg crystallizes in the monoclinic P2₁ space group. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg-Mg bond distances ranging from 2.97-3.24 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. T... | Mg | null |
mp-1094075 | P1
5.63511723 6.32565480 19.63243666
90.0011 89.9996 104.655
P 1 0.14579637 0.68959014 0.58739329
P 1 0.17229931 0.36139955 0.55702557
P 1 0.17229792 0.36139299 0.44297180
P 1 0.14580162 0.68958223 0.41260473
P 1 0.22712617 0.91279188 0.49999938
P 1 0.54286534 0.33045997 0.41311360
P 1 0.75654353 0.65858444 0.44200299
... | 0.086366 | 0.086366 | false | 1.3059 | false | -0.756547 | 19.530725479125977 | 14.255607604980469 | null | P crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one P sheet oriented in the (0, 1, 0) direction. There are six inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.20 Å) and one longer (2.23 Å) P-P ... | P | null |
mp-558964 | P1
8.94087234 13.55814763 18.81083780
90 90 90
S 1 0.28382856 0.97718922 0.55243105
S 1 0.63470518 0.73524233 0.23462572
S 1 0.77385010 0.29586171 0.55331273
S 1 0.22614990 0.70413829 0.44668727
S 1 0.52723413 0.80184269 0.31829746
S 1 0.06148602 0.10203996 0.07252758
S 1 0.21617144 0.97718922 0.44756895
S 1 0.78382856... | 0.013946 | 0.013946 | false | 2.5982 | false | 0.750337 | null | null | null | S is alpha-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four S clusters. There are ten 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 bon... | S | null |
mp-1007976 | P1
5.44396400 8.23774100 10.36718500
90 90 90
Cs 1 0.83923100 0.75000000 0.86811300
Cs 1 0.66076900 0.75000000 0.36811300
Cs 1 0.16076900 0.25000000 0.13188700
Cs 1 0.33923100 0.25000000 0.63188700 | 0.054917 | 0.054917 | false | 0 | true | 0.503548 | null | null | null | Cs is Protactinium-like structured and crystallizes in the orthorhombic Pnma space group. Cs is bonded in a distorted q6 geometry to ten equivalent Cs atoms. There are a spread of Cs-Cs bond distances ranging from 5.24-5.51 Å. | Cs | 0 |
mp-1079952 | P1
4.52874800 8.09723000 8.68231400
90 90 90
Na 1 0.25000000 0.15607100 0.42024400
Na 1 0.25000000 0.65607100 0.07975600
Na 1 0.75000000 0.84392900 0.57975600
Na 1 0.75000000 0.34392900 0.92024400
Na 1 0.25000000 0.02100300 0.83385400
Na 1 0.25000000 0.52100300 0.66614600
Na 1 0.75000000 0.97899700 0.16614600
Na 1 0.75... | 0.086312 | 0.086312 | false | 0 | true | -0.019038 | null | null | null | Na crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. There are a spread of Na-Na bond distances ranging from 3.47-3.75 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight Na atom... | Na | null |
mp-1080043 | P1
5.43192800 10.81724100 10.92195100
90 90 90
K 1 0.25000000 0.02985800 0.83872200
K 1 0.25000000 0.52985800 0.66127800
K 1 0.75000000 0.97014200 0.16127800
K 1 0.75000000 0.47014200 0.33872200
K 1 0.25000000 0.15366800 0.43235400
K 1 0.25000000 0.65366800 0.06764600
K 1 0.75000000 0.84633200 0.56764600
K 1 0.75000000... | 0.063621 | 0.063621 | false | 0 | true | -0.375066 | 15.862812042236328 | 6.123371124267578 | null | K crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight K atoms. There are a spread of K-K bond distances ranging from 4.48-4.78 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight K atoms. Both K-... | K | -0.000043 |
mp-11534 | P1
4.63270635 4.76611332 6.56137739
90 90 90
Np 1 0.25000000 0.22105968 0.04684468
Np 1 0.75000000 0.77894032 0.95315532
Np 1 0.75000000 0.72105968 0.45315532
Np 1 0.25000000 0.27894032 0.54684468
Np 1 0.25000000 0.86725930 0.31931113
Np 1 0.75000000 0.13274070 0.68068887
Np 1 0.75000000 0.36725930 0.18068887
Np 1 0.25... | 0 | 0 | true | 0 | true | 17.758767 | {"reuss": 165.495, "voigt": 168.42, "vrh": 166.958} | {"reuss": 110.987, "voigt": 113.087, "vrh": 112.037} | 0.226 | Np is alpha Np structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Np sites. In the first Np site, Np is bonded in a distorted see-saw-like geometry to four equivalent Np atoms. There are a spread of Np-Np bond distances ranging from 2.46-2.57 Å. In the second Np site, Np is bon... | Np | null |
mp-1176403 | P1
3.20571647 2.17353136 6.28856124
90 90 90
N 1 0.14124921 0.47323931 0.75000000
N 1 0.35875079 0.97323931 0.75000000
N 1 0.64124921 0.02676069 0.25000000
N 1 0.85875079 0.52676069 0.25000000 | 1.088252 | 1.088252 | false | 0 | true | -0.843285 | null | null | null | N₂ crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two N₂ ribbons oriented in the (1, 0, 0) direction. N is bonded in a bent 120 degrees geometry to two equivalent N atoms. Both N-N bond lengths are 1.29 Å. | N2 | null |
mp-1178958 | P1
6.72334005 4.97974553 4.78737607
90 90 90
U 1 0.81297857 0.34159886 0.25000000
U 1 0.31297857 0.15840114 0.25000000
U 1 0.18702143 0.65840114 0.75000000
U 1 0.68702143 0.84159886 0.75000000
U 1 0.53070499 0.71143073 0.25000000
U 1 0.03070499 0.78856927 0.25000000
U 1 0.46929501 0.28856927 0.75000000
U 1 0.96929501 0... | 0.020668 | 0.020668 | false | 0 | true | 14.444906 | null | null | null | U is alpha Np structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent U sites. In the first U site, U is bonded in a 4-coordinate geometry to four equivalent U atoms. There are a spread of U-U bond distances ranging from 2.64-2.69 Å. In the second U site, U is bonded in a 4-coordina... | U | null |
mp-1181265 | P1
10.59642412 6.14231617 6.78306918
90.0883 90.1554 89.9996
H 1 0.29431051 0.75017888 0.10699582
H 1 0.79472646 0.74974771 0.39463586
H 1 0.70563894 0.24982264 0.89343875
H 1 0.20521985 0.25024666 0.60493908
H 1 0.55173862 0.75002786 0.21222883
H 1 0.05144252 0.74992489 0.28711163
H 1 0.44827351 0.24996780 0.78760544
... | 1.188433 | 1.188433 | false | 1.5178 | false | -4.62126 | null | null | null | H₂ is Cyanogen Chloride-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of eight H₂ clusters. In four of the H₂ clusters, H is bonded in a 1-coordinate geometry to atoms. In four of the H₂ clusters, there are two inequivalent H sites. In the first H ... | H2 | null |
mp-1188177 | P1
6.64585581 5.48698124 5.71580905
90 90 90
H 1 0.75000000 0.51229262 0.39805911
H 1 0.75000000 0.98770738 0.89805911
H 1 0.25000000 0.48770738 0.60194089
H 1 0.25000000 0.01229262 0.10194089
H 1 0.75000000 0.46706741 0.52031814
H 1 0.75000000 0.03293259 0.02031814
H 1 0.25000000 0.53293259 0.47968186
H 1 0.25000000 0... | 0.003538 | 0.003538 | false | 7.3865 | false | -6.721163 | 7.917519569396973 | 4.129168510437012 | null | H₂ is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight 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-1190171 | P1
2.51049074 4.13154898 9.02832400
90 90 90
C 1 0.75000000 0.42503726 0.69506678
C 1 0.75000000 0.07496274 0.19506678
C 1 0.25000000 0.57496274 0.30493322
C 1 0.25000000 0.92503726 0.80493322
C 1 0.25000000 0.19959775 0.68943294
C 1 0.25000000 0.30040225 0.18943294
C 1 0.75000000 0.80040225 0.31056706
C 1 0.75000000 0... | 0.29267 | 0.29267 | false | 4.3295 | false | 8.614615 | null | null | null | C is Theoretical Carbon Structure-like structured and crystallizes in the orthorhombic Pnma 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. There are a spread of C-C bond distances ranging from 1.54-1.56 Å. In the second C site, C... | C | null |
mp-1196857 | P1
9.10502400 18.94352000 5.91726900
90 90 90
C 1 0.86029600 0.78826500 0.07789400
C 1 0.36029600 0.71173500 0.42210600
C 1 0.13970400 0.28826500 0.92210600
C 1 0.63970400 0.21173500 0.57789400
C 1 0.13970400 0.21173500 0.92210600
C 1 0.63970400 0.28826500 0.57789400
C 1 0.86029600 0.71173500 0.07789400
C 1 0.36029600 ... | 1.60108 | 1.60108 | false | 0.5989 | false | -0.846894 | null | null | null | C is Indium-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C clusters. There are seven inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C-C bond distances ranging fr... | C | null |
mp-1545455 | P1
4.93472800 15.45205726 8.04843895
90 90 90
K 1 0.75000000 0.50209859 0.74988086
K 1 0.75000000 0.00209859 0.75011914
K 1 0.25000000 0.49790141 0.25011914
K 1 0.25000000 0.99790141 0.24988086
K 1 0.75000000 0.24716669 0.10588806
K 1 0.75000000 0.74716669 0.39411194
K 1 0.25000000 0.75283331 0.89411194
K 1 0.25000000 ... | 0.006322 | 0.006322 | false | 0 | true | -0.171884 | null | null | null | K is alpha La structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine K atoms. There are a spread of K-K bond distances ranging from 4.72-4.75 Å. In the second K site, K is bonded in a 9-coordinate geometry... | K | null |
mp-731827 | P1
6.18307875 11.75828296 4.56887025
90 90 90
H 1 0.54692185 0.75000000 0.29404356
H 1 0.04692185 0.75000000 0.20595644
H 1 0.45307815 0.25000000 0.70595644
H 1 0.95307815 0.25000000 0.79404356
H 1 0.60309739 0.75000000 0.43733098
H 1 0.10309739 0.75000000 0.06266902
H 1 0.39690261 0.25000000 0.56266902
H 1 0.89690261 ... | 0.002279 | 0.002279 | false | 8.3343 | false | -8.02739 | null | null | null | H₂ is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight 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-560602 | P1
6.65259782 6.76810209 7.45043691
90 90 90
O 1 0.76568554 0.36535769 0.01449820
O 1 0.45621934 0.95105718 0.68682577
O 1 0.26568554 0.13464231 0.98550180
O 1 0.73431446 0.63464231 0.51449820
O 1 0.26568554 0.36535769 0.48550180
O 1 0.15399171 0.18474189 0.11781934
O 1 0.65399171 0.18474189 0.38218066
O 1 0.04378066 0... | 0.411299 | 0.411299 | false | 1.3241 | false | -3.09072 | null | null | null | O₂ is Cubic alpha N2 structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight O₂ clusters. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.28 Å. In the second O site, O... | O2 | null |
mp-1001113 | P1
4.99073639 4.99073639 3.99175300
90 90 141.845
Si 1 0.89585000 0.10415000 0.75000000
Si 1 0.62496900 0.37503100 0.75000000
Si 1 0.10415000 0.89585000 0.25000000
Si 1 0.37503100 0.62496900 0.25000000 | 0.489828 | 0.489828 | false | 0 | true | 9.541308 | null | null | null | Si crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Si-Si bond distances ranging from 2.56-2.80 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to seven equivale... | Si | null |
mp-10021 | P1
2.77842208 3.28160879 4.21035475
90 108.607 90
Ga 1 0.86540373 0.25000000 0.72983267
Ga 1 0.13459627 0.75000000 0.27016633 | 0.083392 | 0.083392 | false | 0 | true | 2.873816 | 48.26837158203125 | 9.801025390625 | 0.171 | Ga crystallizes in the monoclinic P2₁/m space group. Ga is bonded in a 8-coordinate geometry to eight equivalent Ga atoms. There are a spread of Ga-Ga bond distances ranging from 2.71-2.84 Å. | Ga | 0.000068 |
mp-1009594 | P1
3.81030756 3.81030756 5.94572154
90 90 121.117
Pr 1 0.84646673 0.15353327 0.25000000
Pr 1 0.15353327 0.84646673 0.75000000 | 0.046941 | 0.046941 | false | 0 | true | 3.518202 | 32.45882034301758 | 15.49362850189209 | null | Pr is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. Pr is bonded to twelve equivalent Pr atoms to form a mixture of corner, edge, and face-sharing PrPr₁₂ cuboctahedra. There are a spread of Pr-Pr bond distances ranging from 3.60-3.81 Å. | Pr | 0.000025 |
mp-1009757 | P1
2.78853886 4.27288353 4.61343140
90 90 109.045
Se 1 0.06434468 0.12868936 0.25000000
Se 1 0.93565532 0.87131064 0.75000000 | 0.209527 | 0.209527 | false | 0 | true | 2.529747 | {"reuss": 3.21, "voigt": 39.492, "vrh": 21.351} | {"reuss": -8.57, "voigt": 18.05, "vrh": 4.74} | 0.397 | Se crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Se sheets oriented in the (0, 1, 0) direction. Se is bonded in a see-saw-like geometry to four equivalent Se atoms. There are two shorter (2.53 Å) and two longer (2.79 Å) Se-Se bond lengths. | Se | null |
mp-1056957 | P1
1.61893134 1.61893134 6.55330203
90 90 90.0754
C 1 0.62990876 0.37009124 0.75000000
C 1 0.37009124 0.62990876 0.25000000 | 2.618194 | 2.618194 | false | 0 | true | 6.536195 | null | null | null | C crystallizes in the orthorhombic Cmcm 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-1057315 | P1
3.88193069 3.88193069 6.41947400
90 90 121.003
Eu 1 0.84957000 0.15043000 0.75000000
Eu 1 0.15043000 0.84957000 0.25000000 | 0.015575 | 0.015575 | false | 0 | true | 2.199006 | 12.401090621948242 | 10.19868278503418 | null | Eu is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. Eu is bonded to twelve equivalent Eu atoms to form a mixture of corner, edge, and face-sharing EuEu₁₂ cuboctahedra. There are a spread of Eu-Eu bond distances ranging from 3.80-3.97 Å. | Eu | 0.003672 |
mp-1058581 | P1
4.40863870 4.56616723 7.43051481
90 90 118.865
Ba 1 0.85040276 0.20080652 0.75000000
Ba 1 0.14959724 0.79919348 0.25000000 | 0.01866 | 0.01866 | false | 0 | true | 1.695483 | 12.696700096130371 | 7.181462287902832 | null | 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 4.41-4.61 Å. | Ba | -0.000004 |
mp-1058623 | P1
2.43154953 2.43154953 5.70163100
90 90 143.27
O 1 0.16630200 0.83369800 0.25000000
O 1 0.83369800 0.16630200 0.75000000 | 1.570657 | 1.570657 | false | 0 | true | 0.274155 | null | null | null | O₂ crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four O₂ ribbons oriented in the (1, 0, 0) direction. O is bonded in a linear geometry to two equivalent O atoms. Both O-O bond lengths are 1.53 Å. | O2 | null |
mp-1059259 | P1
2.43692738 2.47549552 4.15887435
89.9926 107.036 90
Cu 1 0.86613536 0.74959639 0.73226871
Cu 1 0.13386464 0.25040361 0.26773129 | 0.155768 | 0.155768 | false | 0 | true | 6.355622 | null | null | null | Cu is Protactinium-like structured and crystallizes in the orthorhombic Cmcm space group. Cu is bonded in a 10-coordinate geometry to ten equivalent Cu atoms. There are a spread of Cu-Cu bond distances ranging from 2.44-2.54 Å. | Cu | null |
mp-1059289 | P1
2.29410101 2.72065047 4.06431074
90 90 114.936
Cr 1 0.87053457 0.74106715 0.75000000
Cr 1 0.12946543 0.25893285 0.25000000 | 0.335908 | 0.335908 | false | 0 | true | 6.977396 | null | null | null | Cr is alpha U structured and crystallizes in the orthorhombic Cmcm space group. Cr is bonded to twelve equivalent Cr atoms to form a mixture of distorted corner, edge, and face-sharing CrCr₁₂ cuboctahedra. There are a spread of Cr-Cr bond distances ranging from 2.29-2.72 Å. | Cr | null |
mp-1064227 | P1
3.95087715 3.95087715 6.48024466
90 90 120.649
Ca 1 0.83981778 0.16018222 0.25000000
Ca 1 0.16018222 0.83981778 0.75000000 | 0.010474 | 0.010474 | false | 0 | true | 1.940738 | 17.765357971191406 | 11.50092887878418 | null | Ca is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. Ca is bonded to twelve equivalent Ca atoms to form a mixture of corner, edge, and face-sharing CaCa₁₂ cuboctahedra. There are a spread of Ca-Ca bond distances ranging from 3.91-3.98 Å. | Ca | 0.000103 |
mp-1067880 | P1
4.47016362 4.47016362 4.48825400
90 90 117.271
Ga 1 0.33444951 0.00968539 0.25000000
Ga 1 0.99031461 0.66555049 0.75000000
Ga 1 0.66555049 0.99031461 0.75000000
Ga 1 0.00968539 0.33444951 0.25000000 | 0.011309 | 0.011309 | false | 0 | true | 2.453066 | 43.5524787902832 | 16.17885398864746 | null | Ga is alpha structured and crystallizes in the orthorhombic Cmcm space group. Ga is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of Ga-Ga bond distances ranging from 2.48-2.76 Å. | Ga | 0.000143 |
mp-1095269 | P1
3.82886495 5.68473769 12.67273019
90 90 109.68
Si 1 0.24273283 0.48546665 0.94510656
Si 1 0.75726717 0.51453335 0.05489344
Si 1 0.24273283 0.48546665 0.55489344
Si 1 0.75726717 0.51453335 0.44510656
Si 1 0.57131495 0.14262890 0.15727091
Si 1 0.42868505 0.85737110 0.84272909
Si 1 0.57131495 0.14262890 0.34272909
Si 1... | 0.110548 | 0.110548 | false | 0.5013 | false | 5.0962 | null | null | null | Si is Theoretical Carbon Structure-like structured and crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi₄ tetrahedra. There are a spread of Si-Si bond distances ranging from 2.34-2.38 Å. In the second... | Si | null |
mp-1096835 | P1
5.85034682 5.85034682 6.57850500
90 90 104.993
Ba 1 0.35584400 0.14415600 0.25000000
Ba 1 0.64415600 0.85584400 0.75000000
Ba 1 0.98655100 0.51344900 0.25000000
Ba 1 0.01344900 0.48655100 0.75000000 | 0.513503 | 0.513503 | false | 0 | true | 1.86121 | null | null | null | Ba crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to five Ba atoms. There are a spread of Ba-Ba bond distances ranging from 3.43-4.24 Å. In the second Ba site, Ba is bonded to five Ba atoms to form distorted corner-sh... | Ba | null |
mp-1096840 | P1
4.38395918 4.38395918 7.27813400
90 90 111.91
Ba 1 0.25587000 0.25587000 0.25000000
Ba 1 0.74413000 0.74413000 0.75000000 | 0.000075 | 0.000075 | false | 0 | true | 1.576907 | 6.9146857261657715 | 3.1681745052337646 | null | Ba is Tungsten structured and crystallizes in the orthorhombic Cmcm space group. Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Ba atoms. There are a spread of Ba-Ba bond distances ranging from 4.36-4.42 Å. | Ba | -0.000046 |
mp-1097832 | P1
1.63153115 1.63153115 9.87987700
90 90 90.199
C 1 0.33121500 0.33121500 0.75000000
C 1 0.66878500 0.66878500 0.25000000 | 2.607662 | 2.607662 | false | 0 | true | 2.888106 | null | null | null | C crystallizes in the orthorhombic Cmcm 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 1.63 Å. | C | null |
mp-1204627 | P1
9.98082303 10.53754465 10.53754465
105.141 90 90
Si 1 0.05912873 0.33181036 0.09356950
Si 1 0.94087127 0.90643050 0.66818964
Si 1 0.44087127 0.33181036 0.09356950
Si 1 0.55912873 0.90643050 0.66818964
Si 1 0.94087127 0.66818964 0.90643050
Si 1 0.05912873 0.09356950 0.33181036
Si 1 0.55912873 0.66818964 0.90643050
Si... | 0.129134 | 0.129134 | false | 1.5216 | false | 3.640094 | null | null | null | Si is Clathrate-like structured and crystallizes in the orthorhombic Cmcm space group. There are nine 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 2.33-2.39 Å. In the second Si site, Si is bond... | Si | null |
mp-1271198 | P1
2.41537349 4.27309292 4.71736556
90.0024 90.1562 89.9027
Fe 1 0.37672823 -0.00000074 0.48973615
Fe 1 0.37326838 0.50000017 0.76028253
Fe 1 0.87674667 -0.00000107 0.98974851
Fe 1 0.87325572 0.50000164 0.26023281 | 0.054992 | 0.054992 | false | 0 | true | 6.00923 | null | null | null | Fe is alpha U structured and crystallizes in the monoclinic P2₁/m 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 2.42-2.68 Å. | Fe | null |
mp-1545923 | P1
6.17238414 6.58114959 7.41139258
90 90 90
Na 1 0.75000000 0.40516892 0.12473715
Na 1 0.75000000 0.90516892 0.37526285
Na 1 0.25000000 0.59483108 0.87526285
Na 1 0.25000000 0.09483108 0.62473715
Na 1 0.75000000 0.40855659 0.62490401
Na 1 0.75000000 0.90855659 0.87509599
Na 1 0.25000000 0.59144341 0.37509599
Na 1 0.25... | 0.006627 | 0.006627 | false | 0 | true | 0.296577 | null | null | null | Na is Magnesium structured and crystallizes in the orthorhombic Pnma 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 a spread of Na-Na bond distances ranging from 3.70-3.81 Å. In th... | Na | null |
mp-1949763 | P1
6.55040770 4.61154233 4.60310627
90.0357 90 90
Bi 1 0.75000000 0.76878454 0.24716029
Bi 1 0.75000000 0.26447896 0.74618585
Bi 1 0.25000000 0.73552104 0.25381415
Bi 1 0.25000000 0.23121546 0.75283971 | 0.072265 | 0.072265 | false | 0.0655 | false | 5.272905 | null | null | null | Bi is alpha Po structured and crystallizes in the monoclinic P2₁/m space group. Bi is bonded to six equivalent Bi atoms to form a mixture of corner and edge-sharing BiBi₆ octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are a spread of Bi-Bi bond distances ranging from 3.24-3.28 Å. | Bi | null |
mp-2018774 | P1
3.72409585 3.73836607 12.49257706
90 90 119.874
Na 1 0.32774939 0.65549779 0.25000000
Na 1 0.67225061 0.34450221 0.75000000
Na 1 -0.00000000 -0.00000000 0.50000000
Na 1 -0.00000000 -0.00000000 -0.00000000 | 0.010884 | 0.010884 | false | 0 | true | 0.337962 | null | null | null | Na is alpha La structured and crystallizes in the orthorhombic Cmcm 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 a spread of Na-Na bond distances ranging from 3.72-3.80 Å. In the... | Na | null |
mp-2351841 | P1
5.46879917 5.46879917 3.47753237
90 90 143.249
Si 1 0.90613985 0.09386015 0.75000000
Si 1 0.66462325 0.33537675 0.75000000
Si 1 0.09386015 0.90613985 0.25000000
Si 1 0.33537675 0.66462325 0.25000000 | 0.448834 | 0.448834 | false | 0 | true | 8.951089 | {"reuss": 77.912, "voigt": 86.717, "vrh": 82.314} | {"reuss": 345.795, "voigt": 64.871, "vrh": 205.333} | -0.181 | Si is black P structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Si sites. In the first Si site, Si is bonded to seven Si atoms to form distorted SiSi₇ pentagonal bipyramids that share corners with four equivalent SiSi₇ pentagonal bipyramids, corners with six equivalent SiSi₅ t... | Si | null |
mp-44 | P1
2.77075206 3.23613745 4.85010636
90 90 115.347
U 1 0.09626689 0.19253377 0.75000000
U 1 0.90373311 0.80746523 0.25000000 | 0 | 0 | true | 0 | true | 15.182289 | {"reuss": 145.519, "voigt": 150.101, "vrh": 147.81} | {"reuss": 106.968, "voigt": 120.227, "vrh": 113.597} | 0.194 | U is alpha U structured and crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two U sheets oriented in the (0, 1, 0) direction. U is bonded in a distorted see-saw-like geometry to four equivalent U atoms. There are two shorter (2.67 Å) and two longer (2.77 Å) U-U bond l... | U | null |
mp-567540 | P1
5.11066719 8.58102465 8.58102360
103.943 90 90
Ga 1 0.25000000 0.22045980 0.32578942
Ga 1 0.50009119 0.39512042 0.60487958
Ga 1 0.75000000 0.77954020 0.67421058
Ga 1 0.75000000 0.63656014 0.91174280
Ga 1 0.25000000 0.91544039 0.33671248
Ga 1 0.75000000 0.08455961 0.66328752
Ga 1 0.25000000 0.66328752 0.08455961
Ga 1... | 0.081975 | 0.081975 | false | 0 | true | 3.218142 | 44.908390045166016 | 10.139543533325195 | 0.471 | Ga crystallizes in the orthorhombic Cmcm space group. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ga-Ga bond distances ranging from 2.62-3.01 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to six Ga atoms. ... | Ga | null |
mp-64 | P1
3.46499582 3.46499582 5.22098210
90 90 125.924
Ce 1 0.90314672 0.09685328 0.75000000
Ce 1 0.09685328 0.90314672 0.25000000 | 0.03472 | 0.03472 | false | 0 | true | 9.5683 | 36.996978759765625 | 27.93992805480957 | 0.204 | Ce is alpha U structured and crystallizes in the orthorhombic Cmcm space group. Ce is bonded to twelve equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing CeCe₁₂ cuboctahedra. There are a spread of Ce-Ce bond distances ranging from 2.87-3.59 Å. | Ce | 0.000038 |
mp-683919 | P1
10.06696265 10.06696265 17.99996300
90 90 119.725
C 1 0.17907800 0.37135400 0.42972000
C 1 0.51572900 0.62654200 0.81742600
C 1 0.02676500 0.48096000 0.68293000
C 1 0.95579000 0.43749000 0.25000000
C 1 0.62864600 0.82092200 0.42972000
C 1 0.12249800 0.73980900 0.11417200
C 1 0.04496600 0.28094000 0.31727600
C 1 0.43... | 0.350413 | 0.350413 | false | 1.1035 | false | 1.906536 | null | null | null | C crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two C ribbons oriented in the (0, 0, 1) direction. There are twenty-one inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C-C bond distances ra... | C | null |
mp-972981 | P1
4.72512548 4.72512548 7.81179801
90 90 117.877
K 1 0.82061302 0.17938698 0.25000000
K 1 0.17938698 0.82061302 0.75000000 | 0.006671 | 0.006671 | false | 0 | true | 0.22917 | 20.94907569885254 | 8.739862442016602 | null | K is alpha U structured and crystallizes in the orthorhombic Cmcm space group. K is bonded in a 8-coordinate geometry to eight equivalent K atoms. There are four shorter (4.73 Å) and four longer (4.74 Å) K-K bond lengths. | K | 0.000052 |
mp-975204 | P1
5.11838505 5.11838505 8.44800280
90 90 120.543
Rb 1 0.83971126 0.16028874 0.25000000
Rb 1 0.16028874 0.83971126 0.75000000 | 0.011841 | 0.011841 | false | 0 | true | 0.270765 | -7.019908210281756e-09 | -0.008078241720795631 | null | Rb is Magnesium structured and crystallizes in the orthorhombic Cmcm 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 a spread of Rb-Rb bond distances ranging from 5.08-5.18 Å. | Rb | -0.000001 |
mp-975272 | P1
3.41330303 3.46912703 5.49912714
90 90 60.6597
Hg 1 0.84844131 0.30422716 0.25000000
Hg 1 0.15156069 0.69577084 0.74999900 | 0.006845 | 0.006845 | false | 0.1042 | false | 0.386608 | 4.81243371963501 | 0.9396306872367859 | null | Hg is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two Hg ribbons oriented in the (0, 0, 1) direction. Hg is bonded in a 2-coordinate geometry to two equivalent Hg atoms. Both Hg-Hg bond lengths are 3.30 Å. | Hg | -0.000048 |
mp-1007857 | P1
3.03622010 3.03622010 7.91666100
90 90 99.9823
Ga 1 0.22012207 0.77987793 0.12570824
Ga 1 0.77987793 0.22012207 0.87429176
Ga 1 0.27987793 0.72012207 0.62570824
Ga 1 0.72012207 0.27987793 0.37429176 | 0.124538 | 0.124538 | false | 0 | true | 3.16765 | 50.30194854736328 | 12.792387008666992 | null | Ga is Copper structured and crystallizes in the orthorhombic Cmce space group. Ga is bonded in a 11-coordinate geometry to eleven equivalent Ga atoms. There are a spread of Ga-Ga bond distances ranging from 2.77-3.05 Å. | Ga | 0.000109 |
mp-1008394 | P1
3.87519264 3.87519264 8.45136010
90 90 117.393
Cl 1 0.61193429 0.61193429 0.10551543
Cl 1 0.38806571 0.38806571 0.89448457
Cl 1 0.88806571 0.88806571 0.60551543
Cl 1 0.11193429 0.11193429 0.39448457 | 0.000006 | 0.000006 | false | 2.2818 | false | -1.676815 | 15.227689743041992 | 8.070184707641602 | 0.256 | Cl₂ is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four Cl₂ clusters. Cl is bonded in a single-bond geometry to one Cl atom. The Cl-Cl bond length is 2.00 Å. | Cl2 | -0.000025 |
mp-1067285 | P1
5.04552271 5.04552271 7.00911965
90 90 93.3172
Ca 1 0.66178946 0.33821054 0.30348589
Ca 1 0.33821054 0.66178946 0.69651411
Ca 1 0.83821054 0.16178946 0.80348589
Ca 1 0.16178946 0.83821054 0.19651411 | 0.27683 | 0.27683 | false | 0 | true | 1.656373 | null | null | null | Ca crystallizes in the orthorhombic Cmce space group. Ca is bonded to seven equivalent Ca atoms to form a mixture of distorted corner and edge-sharing CaCa₇ pentagonal bipyramids. There are a spread of Ca-Ca bond distances ranging from 3.54-3.75 Å. | Ca | null |
mp-1078637 | P1
6.50229786 6.50229838 6.90393100
90 90 116.863
Bi 1 0.70399600 0.29600400 0.50000000
Bi 1 0.20399600 0.79600400 0.00000000
Bi 1 0.29600400 0.70399600 0.50000000
Bi 1 0.79600400 0.20399600 0.00000000
Bi 1 0.33311300 0.33311300 0.83303300
Bi 1 0.66688700 0.66688700 0.16696700
Bi 1 0.16688700 0.16688700 0.33303300
Bi 1... | 0.10085 | 0.10085 | false | 0 | true | 6.247554 | null | null | null | Bi crystallizes in the orthorhombic Cmce space group. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of Bi-Bi bond distances ranging from 3.40-3.66 Å. In the second Bi site, Bi is bonded in a 11-coordinate geometry to eleven Bi ato... | Bi | null |
mp-1079020 | P1
5.27254030 5.27254030 5.75046474
90 90 110.678
Ge 1 0.29200635 0.70799365 0.50000000
Ge 1 0.79200635 0.20799365 0.00000000
Ge 1 0.70799365 0.29200635 0.50000000
Ge 1 0.20799365 0.79200635 0.00000000
Ge 1 0.33240460 0.33240460 0.84200263
Ge 1 0.66759540 0.66759540 0.15799737
Ge 1 0.16759540 0.16759540 0.34200263
Ge 1... | 0.313741 | 0.313741 | false | 0 | true | 6.316544 | {"reuss": 60.379, "voigt": 63.49, "vrh": 61.934} | {"reuss": 16.427, "voigt": 18.97, "vrh": 17.699} | 0.37 | Ge crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ge-Ge bond distances ranging from 2.84-3.09 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ge atoms.... | Ge | null |
mp-1079649 | P1
5.07791981 5.07791981 5.18306700
90 90 118.997
Si 1 0.34438000 0.34438000 0.82587000
Si 1 0.65562000 0.65562000 0.17413000
Si 1 0.15562000 0.15562000 0.32587000
Si 1 0.84438000 0.84438000 0.67413000
Si 1 0.70571500 0.29428500 0.50000000
Si 1 0.20571500 0.79428500 0.00000000
Si 1 0.29428500 0.70571500 0.50000000
Si 1... | 0.427912 | 0.427912 | false | 0 | true | 9.831451 | null | null | null | Si crystallizes in the orthorhombic Cmce space group. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Si-Si bond distances ranging from 2.41-2.84 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Si ato... | Si | null |
mp-1103107 | P1
8.51582021 8.51582021 5.40685900
90 90 141.784
Li 1 0.75595300 0.75595300 0.59780900
Li 1 0.24404700 0.24404700 0.40219100
Li 1 0.74404700 0.74404700 0.09780900
Li 1 0.25595300 0.25595300 0.90219100
Li 1 0.78195900 0.45482100 0.75387100
Li 1 0.54517900 0.21804100 0.24612900
Li 1 0.04517900 0.71804100 0.25387100
Li 1... | 0.055379 | 0.055379 | false | 0 | true | -0.243537 | 14.1849365234375 | 2.163055419921875 | null | Li crystallizes in the orthorhombic Cmce space group. There are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six Li atoms. There are a spread of Li-Li bond distances ranging from 2.70-3.04 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight Li atoms.... | Li | null |
mp-1120743 | P1
7.11950538 7.11950538 7.15552900
90 90 108.715
P 1 0.39419800 0.39419800 0.44868400
P 1 0.89419800 0.89419800 0.05131600
P 1 0.60580200 0.60580200 0.55131600
P 1 0.10580200 0.10580200 0.94868400 | 0.872998 | 0.872998 | false | 2.7833 | false | -4.398444 | null | null | null | P is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four P clusters. P is bonded in a single-bond geometry to one P atom. The P-P bond length is 1.90 Å. | P | null |
mp-1184804 | P1
8.02294364 8.02294364 9.76707756
90 90 103.137
K 1 0.74679295 0.25320705 0.50000000
K 1 0.25320705 0.74679295 0.50000000
K 1 0.76089684 0.76089684 0.26131128
K 1 0.26089684 0.26089684 0.23868872
K 1 0.75320705 0.24679295 0.00000000
K 1 0.24679295 0.75320705 -0.00000000
K 1 0.73910316 0.73910316 0.76131128
K 1 0.2391... | 0 | 0 | true | 0 | true | -0.117306 | 25.11031723022461 | 8.781225204467773 | null | K is Modderite-derived 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 6-coordinate geometry to six equivalent K atoms. There are two shorter (4.61 Å) and four longer (4.67 Å) K-K bond lengths. In the second K site, K is bonded ... | K | -0.000015 |
mp-1187777 | P1
9.31865000 9.31865000 4.59945191
90 90 130.174
Xe 1 0.36543101 0.63456899 0.48288833
Xe 1 0.86543101 0.13456899 0.01711167
Xe 1 0.13456899 0.86543101 0.98288833
Xe 1 0.63456899 0.36543101 0.51711167 | 0.00445 | 0.00445 | false | 6.1521 | false | -6.819916 | null | null | null | Xe is Indium-like structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight Xe clusters. Xe is bonded in a 1-coordinate geometry to atoms. | Xe | null |
mp-142 | P1
4.39807919 4.39807870 4.55550353
90 90 119.488
Ga 1 0.15569572 0.84430428 0.91540139
Ga 1 0.34430428 0.65569572 0.41540139
Ga 1 0.84430428 0.15569572 0.08459861
Ga 1 0.65569572 0.34430428 0.58459861 | 0 | 0 | true | 0 | true | 2.716075 | 47.40070343017578 | 16.101871490478516 | 0.25 | Ga is alpha structured and crystallizes in the orthorhombic Cmce space group. Ga is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of Ga-Ga bond distances ranging from 2.49-2.75 Å. | Ga | 0.000085 |
mp-1524762 | P1
4.62534400 7.58758800 9.04365592
65.1971 90 90
Xe 1 0.98881298 0.36532002 0.26939384
Xe 1 0.51118802 0.86531999 0.26939383
Xe 1 0.48881298 0.13468001 0.73060617
Xe 1 0.01118802 0.63467998 0.73060616 | 0.021933 | 0.021933 | false | 6.0836 | false | -6.57341 | null | null | null | Xe is Indium-like structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight Xe clusters. Xe is bonded in a 1-coordinate geometry to atoms. | Xe | null |
mp-1525121 | P1
4.25520892 4.15569564 8.74536848
90 90 120.795
Br 1 0.85985939 0.00000000 0.38410868
Br 1 0.14014061 -0.00000000 0.61589132
Br 1 0.64014061 0.00000000 0.88410868
Br 1 0.35985939 -0.00000000 0.11589132 | 0 | 0 | true | 1.6874 | false | 1.194314 | null | null | null | Br is Protactinium structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four Br clusters. Br is bonded in a single-bond geometry to one Br atom. The Br-Br bond length is 2.35 Å. | Br | null |
mp-1525632 | P1
3.07105177 3.07105166 5.99240250
89.9999 89.9999 109.353
F 1 0.11792043 0.11792043 0.09518522
F 1 0.38208057 0.38208057 0.59518522
F 1 0.61792143 0.61792143 0.40481478
F 1 0.88207857 0.88207857 0.90481478 | 0 | 0 | true | 2.8979 | false | -4.635707 | null | null | null | F₂ is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four F₂ clusters. F is bonded in a single-bond geometry to one F atom. The F-F bond length is 1.42 Å. | F2 | null |
mp-1525634 | P1
4.62909281 4.48326132 9.79618588
90 90 121.082
I 1 0.84091532 -0.00000000 0.37997294
I 1 0.15908468 0.00000000 0.62002706
I 1 0.65908468 0.00000000 0.87997294
I 1 0.34091532 -0.00000000 0.12002706 | 0 | 0 | true | 1.2444 | false | 2.11343 | null | null | null | I crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two I sheets oriented in the (0, 1, 0) direction. I is bonded in a distorted single-bond geometry to three equivalent I atoms. There is one shorter (2.77 Å) and two longer (3.44 Å) I-I bond lengths. | I | null |
mp-1546032 | P1
5.81853383 5.72872536 5.89002808
90 90 119.287
Hg 1 -0.00000000 0.50000000 0.50000000
Hg 1 -0.00000000 -0.00000000 0.00000000
Hg 1 0.66190253 0.33372094 0.95516678
Hg 1 0.33809747 0.16627906 0.45516678
Hg 1 0.33809747 0.66627906 0.04483322
Hg 1 0.66190253 0.83372094 0.54483322 | 0.008226 | 0.008226 | false | 0.4391 | false | -0.110977 | {"reuss": 6.069, "voigt": 6.294, "vrh": 6.181} | {"reuss": 3.128, "voigt": 3.401, "vrh": 3.265} | 0.275 | 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 8-coordinate geometry to eight equivalent Hg atoms. There are a spread of Hg-Hg bond distances ranging from 3.18-3.37 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eig... | Hg | null |
mp-157 | P1
3.29548625 4.54363559 5.70803788
90 106.778 90
P 1 0.40414313 0.91118483 0.80828826
P 1 0.59585687 0.08881517 0.19171174
P 1 0.09585687 0.41118483 0.19171174
P 1 0.90414313 0.58881517 0.80828826 | 0.020215 | 0.020215 | false | 0.0104 | false | 6.031218 | 76.84174346923828 | 52.18704605102539 | 0.247 | P is black P structured and crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two P sheets oriented in the (0, 1, 0) direction. P is bonded in a trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) P-P bond l... | P | 0.000033 |
mp-158 | P1
3.65188582 4.73987287 5.97903609
90 107.782 90
As 1 0.89543973 0.92645625 0.79088145
As 1 0.10456027 0.07354375 0.20911855
As 1 0.60456027 0.42645625 0.20911855
As 1 0.39543973 0.57354375 0.79088145 | 0 | 0 | true | 0 | true | 3.902824 | 64.5177230834961 | 40.048377990722656 | null | As is black P structured and crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two As sheets oriented in the (0, 1, 0) direction. As is bonded in a distorted trigonal non-coplanar geometry to three equivalent As atoms. All As-As bond lengths are 2.48 Å. | As | 0.00002 |
mp-1987603 | P1
7.38103762 7.38103762 16.32059400
90 90 94.146
U 1 0.63118000 0.36882000 0.75000000
U 1 0.86882000 0.13118000 0.25000000
U 1 0.36882000 0.63118000 0.25000000
U 1 0.13118000 0.86882000 0.75000000
U 1 0.88140000 0.11860000 0.75000000
U 1 0.61860000 0.38140000 0.25000000
U 1 0.11860000 0.88140000 0.25000000
U 1 0.38140... | 1.665153 | 1.665153 | false | 0 | true | 2.93419 | null | null | null | U crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two U sheets oriented in the (0, 0, 1) direction. There are four inequivalent U sites. In the first U site, U is bonded in a hexagonal planar geometry to six U atoms. There are two shorter (2.70 Å) and four longer (2.8... | U | null |
mp-22848 | P1
4.11494351 3.85852587 8.40239547
90 90 122.224
Cl 1 0.88547531 0.00000000 0.39524701
Cl 1 0.11452469 -0.00000000 0.60475299
Cl 1 0.61452469 -0.00000000 0.89524701
Cl 1 0.38547531 0.00000000 0.10475299 | 0 | 0 | true | 2.5434 | false | -1.273106 | 15.555984497070312 | 8.082446098327637 | null | Cl₂ is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four Cl₂ clusters. Cl is bonded in a single-bond geometry to one Cl atom. The Cl-Cl bond length is 2.00 Å. | Cl2 | -0.051391 |
mp-23153 | P1
5.11727078 5.11727078 9.83247900
90 90 126.54
I 1 0.65886700 0.65886700 0.12244300
I 1 0.34113300 0.34113300 0.87755700
I 1 0.84113300 0.84113300 0.62244300
I 1 0.15886700 0.15886700 0.37755700 | 0 | 0 | true | 0.9846 | false | 1.488553 | 11.216164588928223 | 4.5427565574646 | 0.231 | I crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two I sheets oriented in the (0, 1, 0) direction. I is bonded in a distorted T-shaped geometry to three equivalent I atoms. There is one shorter (2.82 Å) and two longer (3.40 Å) I-I bond lengths. | I | 0.000029 |
mp-23154 | P1
4.25864800 4.73221932 8.74379600
90 90 116.741
Br 1 0.64247300 0.00000000 0.11775100
Br 1 0.35752700 0.00000000 0.88224900
Br 1 0.85752700 0.00000000 0.61775100
Br 1 0.14247300 0.00000000 0.38224900 | 0 | 0 | true | 1.3262 | false | -0.984123 | 20.95452308654785 | 8.054132461547852 | 0.215 | Br is Protactinium structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four Br clusters. Br is bonded in a distorted single-bond geometry to one Br atom. The Br-Br bond length is 2.39 Å. | Br | 0.017619 |
mp-573579 | P1
10.13229257 10.13229257 10.44175000
90 90 118.001
Cs 1 0.67582700 0.67582700 0.17641100
Cs 1 0.78338500 0.21661500 0.00000000
Cs 1 0.28338500 0.71661500 0.50000000
Cs 1 0.32417300 0.32417300 0.82358900
Cs 1 0.82417300 0.82417300 0.67641100
Cs 1 0.21661500 0.78338500 0.00000000
Cs 1 0.17582700 0.17582700 0.32358900
C... | 0.053976 | 0.053976 | false | 0 | true | 0.502564 | null | null | null | Cs crystallizes in the orthorhombic Cmce space group. There are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven Cs atoms. There are a spread of Cs-Cs bond distances ranging from 5.20-5.57 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten Cs ato... | Cs | 0 |
mp-573691 | P1
8.65733485 8.65733485 8.91478200
90 90 117.667
K 1 0.77865700 0.22134300 0.00000000
K 1 0.72134300 0.27865700 0.50000000
K 1 0.68101600 0.68101600 0.18015300
K 1 0.27865700 0.72134300 0.50000000
K 1 0.18101600 0.18101600 0.31984700
K 1 0.81898400 0.81898400 0.68015300
K 1 0.22134300 0.77865700 0.00000000
K 1 0.31898... | 0.031988 | 0.031988 | false | 0 | true | -0.109218 | 23.63579559326172 | 9.830286026000977 | null | K crystallizes in the orthorhombic Cmce space group. There are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten K atoms. There are a spread of K-K bond distances ranging from 4.54-4.72 Å. In the second K site, K is bonded in a 11-coordinate geometry to eleven K atoms. There ... | K | -0.000029 |
mp-760482 | P1
4.11199286 4.11199286 6.37572600
90 90 118.841
F 1 0.08745800 0.08745800 0.09601300
F 1 0.41254200 0.41254200 0.59601300
F 1 0.58745800 0.58745800 0.40398700
F 1 0.91254200 0.91254200 0.90398700 | 0.003466 | 0.003466 | false | 3.0949 | false | -6.592859 | 16.610881805419922 | 9.455689430236816 | 0.256 | F₂ is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four F₂ clusters. F is bonded in a single-bond geometry to one F atom. The F-F bond length is 1.43 Å. | F2 | 0.003705 |
mp-867305 | P1
3.61067573 4.25994613 5.33754166
66.4809 90 90
Pu 1 0.89721827 0.38416958 0.23165984
Pu 1 0.60278173 0.88417058 0.23165984
Pu 1 0.39722127 0.11582942 0.76834016
Pu 1 0.10278173 0.61583142 0.76834016 | 0.587283 | 0.587283 | false | 0 | true | 16.313043 | null | null | null | Pu crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Pu sheets oriented in the (0, 1, 0) direction. Pu is bonded in a 3-coordinate geometry to three equivalent Pu atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Pu-Pu bond length. | Pu | null |
mp-973783 | P1
4.14181800 5.24696276 3.66828489
44.4074 90 90
H 1 0.56850889 0.95329513 0.09303923
H 1 0.93149311 0.45329513 0.09304023
H 1 0.06850689 0.54670587 0.90695877
H 1 0.43149111 0.04670387 0.90696077 | 0.001529 | 0.001529 | false | 8.8022 | false | -7.653684 | 6.843934535980225 | 3.655438184738159 | null | H₂ is gamma nitrogen structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four H₂ clusters. H is bonded in a single-bond geometry to one H atom. The H-H bond length is 0.74 Å. | H2 | 0.00132 |
mp-1179639 | P1
6.22060746 6.26471265 3.06091280
89.7334 89.9284 93.3316
S 1 0.34771900 0.00098500 0.75025600
S 1 0.65235400 0.99887600 0.74965600
S 1 0.00589200 0.65201300 0.24894400
S 1 0.99403600 0.34812600 0.25114300 | 0.355039 | 0.355039 | false | 0 | true | 1.512954 | null | null | null | S is Cubic alpha N2-like structured and crystallizes in the monoclinic P2/m 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 1.90 Å. | S | null |
mp-1179641 | P1
6.00910208 6.03585693 3.77268513
89.973 90.0489 113.467
S 1 0.33249100 0.97585600 0.74964200
S 1 0.66719100 0.02368400 0.74977200
S 1 0.02101000 0.66624200 0.25010000
S 1 0.97930900 0.33421800 0.25048500 | 0.344425 | 0.344425 | false | 0 | true | 1.315938 | null | null | null | S crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one S sheet oriented in the (-1, 0, 1) direction. There are two inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to three S atoms. There is one shorter (1.92 Å) and two longer (2... | S | null |
mp-1008374 | P1
2.68748044 2.49495777 4.11016302
90 70.9174 90
C 1 0.81070700 0.50000000 0.37858801
C 1 0.91425454 -0.00000000 0.17149092
C 1 0.18938100 0.50000000 0.62123799
C 1 0.08583246 0.00000000 0.82833408 | 0.438412 | 0.438412 | false | 0 | true | 8.763404 | {"reuss": 273.122, "voigt": 350.007, "vrh": 311.565} | {"reuss": 137.9, "voigt": 293.213, "vrh": 215.557} | 0.219 | C crystallizes in the orthorhombic Cmmm 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 (1.48 Å) and two longer (1.64 Å) C-C bond lengths. In the second C site, C is bonded in a trigonal planar geometry to thr... | C | null |
mp-1066989 | P1
3.19057642 3.19057642 6.31376862
90 90 117.779
H 1 0.56780850 0.43219150 0.50048505
H 1 0.43219150 0.56780850 0.49951495
H 1 0.43219150 0.56780850 0.00048505
H 1 0.56780850 0.43219150 0.99951495 | 0.052466 | 0.052466 | false | 6.2332 | false | -6.281741 | 8.109504699707031 | 1.7150938510894775 | null | H₂ is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four H₂ clusters. H is bonded in a single-bond geometry to one H atom. The H-H bond length is 0.74 Å. | H2 | 0.000006 |
mp-1068966 | P1
7.88552477 7.88552477 8.65912000
90 90 111.117
K 1 0.00000000 0.00000000 0.00000000
K 1 0.00000000 0.50000000 0.74729100
K 1 0.50000000 0.00000000 0.74729100
K 1 0.50000000 0.00000000 0.25270900
K 1 0.00000000 0.50000000 0.25270900 | 0.179135 | 0.179135 | false | 0 | true | -0.650858 | null | null | null | K crystallizes in the orthorhombic Cmmm space group. There are two inequivalent K sites. In the first K site, K is bonded to eight equivalent K atoms to form distorted edge-sharing KK₈ hexagonal bipyramids. All K-K bond lengths are 4.51 Å. In the second K site, K is bonded in a distorted hexagonal planar geometry to si... | K | null |
mp-1078845 | P1
2.49959613 4.23042255 4.84538105
115.883 90 90
C 1 0.00000000 0.98139075 0.33317563
C 1 -0.00000000 0.01860925 0.66682437
C 1 -0.00000000 0.35178487 0.33317563
C 1 -0.00000000 0.64821513 0.66682437
C 1 0.50000000 0.22637499 0.82164590
C 1 0.50000000 0.77362501 0.17835410
C 1 0.50000000 0.59527091 0.82164590
C 1 0.50... | 0.26777 | 0.26777 | false | 3.3273 | false | 9.556791 | null | null | null | C is Clathrate-like structured and crystallizes in the orthorhombic Cmmm 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 a spread of C-C bond distances ranging from 1.52-1.57 Å. In the second C site, C is bonded to four C... | C | null |
mp-1217805 | P1
2.40672000 21.71715200 21.71715200
89.9982 90 90
Ta 1 0.00000000 0.81809000 0.31809000
Ta 1 0.00000000 0.18191000 0.68191000 | 5.145465 | 5.145465 | false | 0 | true | -3.692708 | null | null | null | Ta crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of four Ta ribbons oriented in the (0, 0, 1) direction. Ta is bonded in a linear geometry to two equivalent Ta atoms. Both Ta-Ta bond lengths are 2.41 Å. | Ta | null |
mp-1224349 | P1
2.95206856 2.95206856 2.69823100
90 90 123.505
Ge 1 0.50000000 0.50000000 0.00000000 | 0.251754 | 0.251754 | false | 0 | true | 5.00623 | null | null | null | Ge is Hg_xSn structured and crystallizes in the orthorhombic Cmmm space group. Ge is bonded to eight equivalent Ge atoms to form a mixture of corner and edge-sharing GeGe₈ hexagonal bipyramids. There are a spread of Ge-Ge bond distances ranging from 2.70-2.95 Å. | Ge | null |
mp-1525492 | P1
2.72333250 2.79417993 2.89039930
160.253 60.9053 121.167
H 1 0.50270200 0.49922000 0.49994500 | 0.39538 | 0.39538 | false | 0 | true | -1.339096 | null | null | null | H₂ crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one H₂ ribbon oriented in the (0, 1, 0) direction. H is bonded in a linear geometry to two equivalent H atoms. Both H-H bond lengths are 0.98 Å. | H2 | null |
mp-1981700 | P1
5.04314300 5.82197200 6.39497306
117.078 90 90
U 1 0.00000000 0.21758900 0.00000000
U 1 0.00000000 0.78241100 0.00000000
U 1 0.50000000 0.40336700 0.24749600
U 1 0.50000000 0.15587200 0.75250400
U 1 0.50000000 0.59663300 0.75250400
U 1 0.50000000 0.84412800 0.24749600
U 1 0.00000000 0.50000000 0.50000000
U 1 0.00000... | 0.359553 | 0.359553 | false | 0 | true | 14.538097 | null | null | null | U crystallizes in the orthorhombic Cmmm space group. There are three inequivalent U sites. In the first U site, U is bonded to eight U atoms to form a mixture of distorted corner and edge-sharing UU₈ hexagonal bipyramids. There are a spread of U-U bond distances ranging from 2.53-3.29 Å. In the second U site, U is bond... | U | null |
mp-568410 | P1
3.67773085 3.67773263 4.24542281
90 90 97.2771
C 1 0.15003730 0.84996270 0.31920835
C 1 0.84996270 0.15003730 0.68079165
C 1 0.84996270 0.15003730 0.31920835
C 1 0.15003730 0.84996270 0.68079165
C 1 0.50000000 -0.00000000 0.84307484
C 1 0.50000000 -0.00000000 0.15692516
C 1 0.00000000 0.50000000 0.15692516
C 1 0.000... | 0.508887 | 0.508887 | false | 0.0281 | false | 7.124668 | null | null | null | C crystallizes in the orthorhombic Cmmm space group. There are two inequivalent C sites. In the first C site, C is bonded to four C atoms to form a mixture of corner and edge-sharing CC₄ tetrahedra. There are a spread of C-C bond distances ranging from 1.50-1.66 Å. In the second C site, C is bonded in a trigonal planar... | C | null |
mp-579909 | P1
3.65717736 3.65717769 6.26477174
90 90 96.1063
C 1 0.50000000 0.00000000 0.10820883
C 1 0.12559512 0.87440488 0.80549392
C 1 0.12559512 0.87440488 0.19450608
C 1 -0.00000000 0.50000000 0.89179117
C 1 -0.00000000 0.50000000 0.10820883
C 1 0.50000000 0.00000000 0.89179117
C 1 0.87440488 0.12559512 0.80549392
C 1 0.874... | 0.945001 | 0.945001 | false | 0 | true | 3.572127 | null | null | null | C crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. There are two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.36 Å) and two long... | C | null |
mp-9924 | P1
3.07030578 5.11158862 5.11158772
70.7105 72.5227 72.5227
Te 1 0.50092902 0.25000000 0.25000000
Te 1 0.49907098 0.75000000 0.75000000 | 0.127407 | 0.127407 | false | 0 | true | 5.023785 | {"reuss": -0.41100000000000003, "voigt": 40.143, "vrh": 19.866} | {"reuss": -1.042, "voigt": 28.723, "vrh": 13.84} | 0.217 | Te crystallizes in the orthorhombic Imma space group. The structure is two-dimensional and consists of two Te sheets oriented in the (0, 0, 1) direction. Te is bonded in a square co-planar geometry to four equivalent Te atoms. There are two shorter (2.96 Å) and two longer (3.07 Å) Te-Te bond lengths. | Te | null |
mp-1524452 | P1
4.12432639 3.00357696 4.09514405
70.1928 90 90
O 1 0.32060520 0.32362180 0.34152598
O 1 0.32060520 0.17637820 0.65847402
O 1 0.67939480 0.67637820 0.65847402
O 1 0.67939480 0.82362180 0.34152598 | 0.164921 | 0.164921 | false | 0.9855 | false | -0.76916 | null | null | null | O₂ is black P structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two O₂ clusters. O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.22 Å. | O2 | null |
mp-568286 | P1
4.24810918 4.89895804 7.03613846
90 90 90
C 1 0.16687381 0.62500254 0.75570809
C 1 0.16684731 0.37500136 0.24427114
C 1 0.33312619 0.12500254 0.24429191
C 1 0.83312619 0.37499746 0.24429191
C 1 0.83312619 0.12500254 0.75570809
C 1 0.66684731 0.12499864 0.24427114
C 1 0.66687381 0.62500254 0.24429191
C 1 0.66684731 0... | 0.008189 | 0.008189 | false | 0 | true | 3.240188 | 138.0323944091797 | 110.52987670898438 | 0.199 | C is rhombohedral graphite-like structured and crystallizes in the orthorhombic Cmme 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. There are two shorter (1.41 Å) and one longer (1.42 ... | C | null |
mp-568363 | P1
2.46870967 2.46870967 8.14990300
90 90 120.053
C 1 0.58325900 0.41674100 0.23412400
C 1 0.41674100 0.58325900 0.76587600
C 1 0.91674100 0.08325900 0.23412400
C 1 0.08325900 0.91674100 0.76587600 | 0.008254 | 0.008254 | false | 0 | true | 3.124104 | 116.93193054199219 | 97.30372619628906 | null | C is Graphite structured and crystallizes in the orthorhombic Cmme 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. There are two shorter (1.42 Å) and one longer (1.43 Å) C-C bond length... | C | 0.000001 |
mp-624889 | P1
3.54923433 3.54923433 5.43134400
90 90 92.2509
C 1 0.25000000 0.25000000 0.13066100
C 1 0.89178200 0.39178200 0.76336400
C 1 0.75000000 0.75000000 0.13066100
C 1 0.25000000 0.25000000 0.86933900
C 1 0.75000000 0.75000000 0.86933900
C 1 0.60821800 0.10821800 0.76336400
C 1 0.10821800 0.60821800 0.23663600
C 1 0.39178... | 1.256078 | 1.256078 | false | 0 | true | 5.408079 | null | null | null | C crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of one C sheet 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 C atoms. There is one shorter (1.42 Å) and two longer (1.50 Å... | C | null |
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