instruction stringclasses 1
value | input stringlengths 0 26.1k | output stringlengths 583 16.6k |
|---|---|---|
Generate the POSCAR file for the given crystal structure. | LiGa(SeO₃)₂ crystallizes in the tetragonal I̅42d space group. Li¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) Li-O bond lengths. Ga³⁺ is bonded in an octahedral geometry to six O²⁻ atoms. There are a spread of Ga-O bond distances ranging from 1.99-2.03... | Li4 Ga4 Se8 O24
1.0
-5.3669739999999999 5.3669739999999999 5.0097290000000001
5.3669739999999999 -5.3669739999999999 5.0097290000000001
5.3669739999999999 5.3669739999999999 -5.0097290000000001
Li Ga Se O
4 4 8 24
direct
0.6892280000000000 0.8750000000000000 0.3142280000000000 Li
0.5... |
Generate the POSCAR file for the given crystal structure. | Li₂CdSiO₄ crystallizes in the orthorhombic Pnma space group. Li¹⁺ is bonded to four O²⁻ atoms to form LiO₄ tetrahedra that share corners with two equivalent LiO₄ tetrahedra, corners with four equivalent CdO₄ tetrahedra, corners with four equivalent SiO₄ tetrahedra, and an edgeedge with one LiO₄ tetrahedra. There are a... | Li8 Cd4 Si4 O16
1.0
5.1903610000000002 0.0000000000000000 0.0000000000000000
0.0000000000000000 6.5266950000000001 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.8882130000000004
Li Cd Si O
8 4 4 16
direct
0.8278080000000000 0.0007130000000000 0.5886630000000000 Li
0.3... |
Generate the POSCAR file for the given crystal structure. | LiB₅H₂O₉ crystallizes in the monoclinic P2₁/c space group. Li¹⁺ is bonded to four O²⁻ atoms to form LiO₄ tetrahedra that share corners with two equivalent BO₄ tetrahedra. There are a spread of Li-O bond distances ranging from 1.95-2.08 Å. There are five inequivalent B³⁺ sites. In the first B³⁺ site, B³⁺ is bonded to fo... | Li4 B20 H8 O36
1.0
9.1894380000000009 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.6063179999999999 0.0000000000000000
0.0000000000000000 0.3526830000000000 13.7435430000000007
Li B H O
4 20 8 36
direct
0.0952830000000000 0.4760440000000000 0.1969790000000000 Li
0.595... |
Generate the POSCAR file for the given crystal structure. | Li2 Sn2 P4 O14
1.0
5.1200960000000002 0.0000000000000000 0.0000000000000000
-2.2061720000000000 6.2890810000000004 0.0000000000000000
-0.2579000000000000 -3.5443460000000000 9.0020699999999998
Li Sn P O
2 2 4 14
direct
0.0596850000000000 0.2475290000000000 0.0409030000000000 Li
0.940... | |
Generate the POSCAR file for the given crystal structure. | LiMg₃₀BO₃₂ is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. Li¹⁺ is bonded in a square co-planar geometry to four O²⁻ atoms. All Li-O bond lengths are 2.10 Å. There are eight inequivalent Mg²⁺ sites. In the first Mg²⁺ site, Mg²⁺ is bonded to six O²⁻ atoms to form... | Li1 Mg30 B1 O32
1.0
8.5410930000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.5410930000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.4056180000000005
Li Mg B O
1 30 1 32
direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 Li
0.5... |
Generate the POSCAR file for the given crystal structure. | Li₂BBiO₄ crystallizes in the orthorhombic Pnma space group. Li¹⁺ is bonded to four O²⁻ atoms to form LiO₄ tetrahedra that share corners with two equivalent LiO₄ tetrahedra, corners with four equivalent BO₄ tetrahedra, and an edgeedge with one LiO₄ tetrahedra. There are a spread of Li-O bond distances ranging from 1.95... | Li8 Bi4 B4 O16
1.0
4.9392459999999998 0.0000000000000000 0.0000000000000000
0.0000000000000000 6.6716990000000003 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.5047879999999996
Li Bi B O
8 4 4 16
direct
0.1834790000000000 0.9991660000000000 0.5827960000000000 Li
0.316... |
Generate the POSCAR file for the given crystal structure. | Li₃SO₃N is beta beryllia-derived structured and crystallizes in the orthorhombic Pmn2₁ space group. There are two inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to one N³⁻ and three O²⁻ atoms to form LiNO₃ tetrahedra that share corners with four equivalent SNO₃ tetrahedra and corners with eight equival... | Li6 S2 N2 O6
1.0
0.0000000000000000 0.0000000000000000 -4.8679430000000004
0.0000000000000000 -5.3906409999999996 0.0000000000000000
-6.2218580000000001 0.0000000000000000 0.0000000000000000
Li S N O
6 2 2 6
direct
0.5153620000000000 0.8546680000000000 0.0000000000000000 Li
0.0153620... |
Generate the POSCAR file for the given crystal structure. | Rb₄Li(Se₂O₇)₂ crystallizes in the triclinic P1 space group. There are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb-O bond distances ranging from 2.87-3.25 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O ... | Rb4 Li1 Se4 O14
1.0
6.8104410000000000 3.7303820000000001 -0.5048859999999999
7.2246459999999999 -4.4021400000000002 -0.0033250000000000
-0.2870610000000000 0.5455220000000000 -8.0459429999999994
Rb Li Se O
4 1 4 14
direct
0.1586340000000000 0.5976850000000000 0.2964200000000000 Rb
0.5... |
Generate the POSCAR file for the given crystal structure. | RbNa₃Li₁₂(SiO₄)₄ crystallizes in the tetragonal I4/m space group. Rb¹⁺ is bonded in a body-centered cubic geometry to eight equivalent O²⁻ atoms. All Rb-O bond lengths are 2.96 Å. There are four inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a distorted body-centered cubic geometry to eight O²⁻ atom... | Rb1 Na3 Li12 Si4 O16
1.0
-5.4927089999999996 5.4927089999999996 3.1778909999999998
5.4927089999999996 -5.4927089999999996 3.1778909999999998
5.4927089999999996 5.4927089999999996 -3.1778909999999998
Rb Na Li Si O
1 3 12 4 16
direct
0.0000000000000000 0.0000000000000000 0.000000000000000... |
Generate the POSCAR file for the given crystal structure. | RbLi₂B₃Sb₂O₉ crystallizes in the monoclinic P2/c space group. Rb¹⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of Rb-O bond distances ranging from 2.91-3.49 Å. Li¹⁺ is bonded to four O²⁻ atoms to form distorted LiO₄ tetrahedra that share a cornercorner with one LiO₄ tetrahedra and corne... | Rb2 Li4 B6 Sb4 O18
1.0
5.6240259999999997 0.0000000000000000 0.0000000000000000
0.0000000000000000 6.3812110000000004 0.0000000000000000
0.0000000000000000 0.5560530000000000 13.1247340000000001
Rb Li B Sb O
2 4 6 4 18
direct
0.7848690000000000 0.0000000000000000 0.7500000000000000 Rb... |
Generate the POSCAR file for the given crystal structure. | Li₃U₇(PO₇)₅ crystallizes in the tetragonal P̅42₁m space group. There are two inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to five O²⁻ atoms to form distorted LiO₅ trigonal bipyramids that share corners with three UO₆ octahedra, corners with two equivalent UO₇ pentagonal bipyramids, and an edgeedge w... | Li6 U14 P10 O70
1.0
10.0575659999999996 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.0575659999999996 0.0000000000000000
0.0000000000000000 0.0000000000000000 14.7722879999999996
Li U P O
6 14 10 70
direct
0.5000000000000000 0.0000000000000000 0.7000200000000000 Li
0.7... |
Generate the POSCAR file for the given crystal structure. | LiMg₆BO₇ crystallizes in the tetragonal P4mm space group. Li¹⁺ is bonded to six O²⁻ atoms to form LiO₆ octahedra that share corners with two equivalent MgO₆ octahedra, corners with four equivalent LiO₆ octahedra, edges with four equivalent MgO₆ octahedra, and edges with four equivalent BO₅ square pyramids. The corner-s... | Li1 Mg6 B1 O7
1.0
8.4718843400000008 -0.0000000000000000 0.0000000000000000
-0.0000000000000000 4.1823676200000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.1823676200000000
Li Mg B O
1 6 1 7
direct
0.9965488500000000 0.0000000000000000 -0.0000000000000000 Li
0.49888... |
Generate the POSCAR file for the given crystal structure. | LiSbPHO₅ crystallizes in the triclinic P̅1 space group. Li¹⁺ is bonded to five O²⁻ atoms to form distorted LiO₅ square pyramids that share corners with two equivalent SbO₆ octahedra, corners with two equivalent PO₄ tetrahedra, edges with two equivalent SbO₆ octahedra, an edgeedge with one LiO₅ square pyramid, and an ... | Li2 Sb2 P2 H2 O10
1.0
5.3008379999999997 0.0000000000000000 0.0000000000000000
-0.7814050000000000 5.7899830000000003 0.0000000000000000
-2.3946800000000001 -2.5434290000000002 7.1497479999999998
Li Sb P H O
2 2 2 2 10
direct
0.7371670000000000 0.4029030000000000 0.8190870000000000 Li
... |
Generate the POSCAR file for the given crystal structure. | LiBi(PO₄)₂ crystallizes in the triclinic P1 space group. There are three inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded in a distorted hexagonal planar geometry to six O²⁻ atoms. There are a spread of Li-O bond distances ranging from 2.47-2.58 Å. In the second Li¹⁺ site, Li¹⁺ is bonded in a 6-coordinat... | Li3 Bi3 P6 O24
1.0
8.6723090000000003 0.0069140000000000 0.0035280000000000
4.3397119999999996 7.5149299999999997 0.0022730000000000
0.0018090000000000 0.0050750000000000 7.5278369999999999
Li Bi P O
3 3 6 24
direct
0.9973060000000000 0.0020580000000000 0.4947760000000000 Li
0.666... |
Generate the POSCAR file for the given crystal structure. | Li4 B4 H16 C8 O24 F8
1.0
13.0794280000000001 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.6855750000000000 0.0000000000000000
0.0000000000000000 2.6031070000000001 9.2723720000000007
Li B H C O F
4 4 16 8 24 8
direct
0.7486050000000000 0.4519560000000000 0.29764800000000... | |
Generate the POSCAR file for the given crystal structure. | LiNd₆B₃O₁₄ crystallizes in the monoclinic P2₁/c space group. Li¹⁺ is bonded in a 7-coordinate geometry to seven O²⁻ atoms. There are a spread of Li-O bond distances ranging from 2.07-2.64 Å. There are six inequivalent Nd³⁺ sites. In the first Nd³⁺ site, Nd³⁺ is bonded to seven O²⁻ atoms to form a mixture of distorted e... | Li4 Nd24 B12 O56
1.0
16.0982939999999992 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.7119230000000005 0.0000000000000000
0.0000000000000000 8.3202239999999996 9.2430160000000008
Li Nd B O
4 24 12 56
direct
0.6036480000000000 0.8807290000000000 0.4401600000000000 Li
0... |
Generate the POSCAR file for the given crystal structure. | Li4 H24 C16 N4 O26
1.0
-7.0347439999999999 0.0000000000000000 1.9113920000000000
0.3178060000000000 0.0000000000000000 -9.0977259999999998
0.0000000000000000 -11.8577999999999992 0.0000000000000000
Li H C N O
4 24 16 4 26
direct
0.6094940000000000 0.9372800000000000 0.7500000000000000 Li... | |
Generate the POSCAR file for the given crystal structure. | LiSr₂In(B₂O₅)₂ crystallizes in the monoclinic P2₁/c space group. Li¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are a spread of Li-O bond distances ranging from 2.00-2.65 Å. There are two inequivalent Sr²⁺ sites. In the first Sr²⁺ site, Sr²⁺ is bonded in a 10-coordinate geometry to ten O²⁻ atoms. The... | Sr8 Li4 In4 B16 O40
1.0
5.3081050000000003 0.0000000000000000 0.0000000000000000
0.0000000000000000 12.8949999999999996 0.0000000000000000
0.0000000000000000 6.4406330000000001 12.4132709999999999
Sr Li In B O
8 4 4 16 40
direct
0.3730790000000000 0.3294700000000000 0.3555890000000000 ... |
Generate the POSCAR file for the given crystal structure. | LiSiCPO₇ crystallizes in the monoclinic P2₁ space group. Li¹⁺ is bonded in a 5-coordinate geometry to five O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.88-2.36 Å. Si⁴⁺ is bonded to six O²⁻ atoms to form SiO₆ octahedra that share corners with four equivalent PO₄ tetrahedra. There are a spread of S... | Li2 Si2 P2 C2 O14
1.0
6.0301289999999996 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.9686810000000001 0.0000000000000000
0.0000000000000000 0.6943340000000000 8.4090030000000002
Li Si P C O
2 2 2 2 14
direct
0.4782340000000000 0.7680979999999999 0.8054640000000000 Li
... |
Generate the POSCAR file for the given crystal structure. | LiPTeO₅ crystallizes in the orthorhombic Pnma space group. Li¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are a spread of Li-O bond distances ranging from 2.04-2.64 Å. P⁵⁺ is bonded in a tetrahedral geometry to four O²⁻ atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P-O bond lengths. ... | Li4 Te4 P4 O20
1.0
6.8156059999999998 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.3658419999999998 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.7616499999999995
Li Te P O
4 4 4 20
direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 Li
0.500... |
Generate the POSCAR file for the given crystal structure. | CsLiMg₆O₇ crystallizes in the tetragonal P4mm space group. Cs¹⁺ is bonded in a 9-coordinate geometry to four equivalent Mg²⁺ and five O²⁻ atoms. All Cs-Mg bond lengths are 2.65 Å. There are four shorter (2.40 Å) and one longer (2.95 Å) Cs-O bond length. Li¹⁺ is bonded to six O²⁻ atoms to form LiO₆ octahedra that share ... | Cs1 Li1 Mg6 O7
1.0
8.5215504200000005 -0.0000000000000000 0.0000000000000000
-0.0000000000000000 4.5497385599999998 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.5497385599999998
Cs Li Mg O
1 1 6 7
direct
0.0845845000000000 0.5000000000000000 0.5000000000000000 Cs
0.980... |
Generate the POSCAR file for the given crystal structure. | Li₃Bi(PO₄)₂ crystallizes in the trigonal P̅3 space group. There are three inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to four O²⁻ atoms to form LiO₄ tetrahedra that share a cornercorner with one BiO₁₂ cuboctahedra, a cornercorner with one BiO₆ octahedra, corners with two equivalent LiO₄ tetrahedra... | Li9 Bi3 P6 O24
1.0
4.2701549999999999 -7.3961249999999996 0.0000000000000000
4.2701549999999999 7.3961249999999996 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.5663570000000000
Li Bi P O
9 3 6 24
direct
0.6543330000000001 0.9787690000000000 0.8704470000000000 Li
0.978... |
Generate the POSCAR file for the given crystal structure. | LiBi₂(SO₄)₃ crystallizes in the trigonal R̅3c space group. Li¹⁺ is bonded to six equivalent O²⁻ atoms to form distorted LiO₆ octahedra that share corners with six equivalent SO₄ tetrahedra. All Li-O bond lengths are 2.35 Å. Bi+2.50+ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are three shorter (2.38 Å)... | Li2 Bi4 S6 O24
1.0
7.5303730000000000 -4.7303530000000000 0.0000000000000000
7.5303730000000000 4.7303530000000000 0.0000000000000000
4.5589089999999999 0.0000000000000000 7.6353850000000003
Li Bi S O
2 4 6 24
direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 Li
0.500... |
Generate the POSCAR file for the given crystal structure. | LiSr₂B₁₀H₃O₁₉ crystallizes in the triclinic P1 space group. There are two inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.92-2.68 Å. In the second Li¹⁺ site, Li¹⁺ is bonded to four O²⁻ atoms to form LiO... | Sr4 Li2 B20 H6 O38
1.0
6.3367876499999998 0.0030604900000000 1.9617678599999999
4.4471990200000002 -9.5082241599999993 -3.2458367500000000
-0.0734956200000000 -0.0028119400000000 -11.1743444699999994
Sr Li B H O
4 2 20 6 38
direct
0.6912445800000000 0.9870954300000000 0.3756025200000000 Sr... |
Generate the POSCAR file for the given crystal structure. | LiCaPrTeO₆ is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Li¹⁺ is bonded to six O²⁻ atoms to form LiO₆ octahedra that share corners with six equivalent TeO₆ octahedra. The corner-sharing octahedral tilt angles range from 29-37°. There are a spread of Li-O bond distances... | Li2 Ca2 Pr2 Te2 O12
1.0
5.8449429999999998 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.5671249999999999 0.0000000000000000
0.0000000000000000 5.4758899999999997 7.7912379999999999
Li Ca Pr Te O
2 2 2 2 12
direct
0.2800060000000000 0.5024990000000000 0.9970800000000000 ... |
Generate the POSCAR file for the given crystal structure. | LiBi(BO₃)₂ is Calcite-derived structured and crystallizes in the monoclinic P2₁/c space group. Li¹⁺ is bonded to six O²⁻ atoms to form LiO₆ octahedra that share corners with six equivalent BiO₆ octahedra. The corner-sharing octahedral tilt angles range from 56-57°. There are a spread of Li-O bond distances ranging from... | Li2 Bi2 B4 O12
1.0
5.9867379999999999 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.6208780000000003 0.0000000000000000
0.0000000000000000 4.2344299999999997 8.0335929999999998
Li Bi B O
2 2 4 12
direct
0.5000000000000000 0.5000000000000000 0.5000000000000000 Li
0.000... |
Generate the POSCAR file for the given crystal structure. | Li₂InP₂HO₈ crystallizes in the monoclinic P2₁ space group. There are two inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded in a 5-coordinate geometry to five O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.99-2.50 Å. In the second Li¹⁺ site, Li¹⁺ is bonded in a 5-coordinate geometry to... | Li4 In2 P4 H2 O16
1.0
8.3679020000000008 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.8926230000000004 0.0000000000000000
0.0000000000000000 1.8017000000000001 7.6377730000000001
Li In P H O
4 2 4 2 16
direct
0.1332320000000000 0.6350820000000000 0.9059190000000000 Li
... |
Generate the POSCAR file for the given crystal structure. | Li8 H32 S8 N8 O32
1.0
4.9027322099999999 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.2465358000000002 0.0000000000000000
0.0000000000000000 0.0000000000000000 16.8801022200000013
Li H S N O
8 32 8 8 32
direct
0.0444861700000000 0.5261521300000001 0.4995557400000000 Li
... | |
Generate the POSCAR file for the given crystal structure. | Li₄Ga₃Si₃O₁₂I crystallizes in the cubic P̅43n space group. Li¹⁺ is bonded to three equivalent O²⁻ and one I¹⁻ atom to form distorted LiIO₃ tetrahedra that share corners with three equivalent LiIO₃ tetrahedra, corners with three equivalent GaO₄ tetrahedra, and corners with three equivalent SiO₄ tetrahedra. All Li-O bond... | Li8 Ga6 Si6 I2 O24
1.0
8.7410569999999996 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.7410569999999996 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.7410569999999996
Li Ga Si I O
8 6 6 2 24
direct
0.1889810000000000 0.8110190000000000 0.8110190000000000 Li... |
Generate the POSCAR file for the given crystal structure. | LiSn₂(PO₃)₅ crystallizes in the monoclinic Pc space group. Li¹⁺ is bonded in a 5-coordinate geometry to five O²⁻ atoms. There are a spread of Li-O bond distances ranging from 2.00-2.49 Å. There are two inequivalent Sn²⁺ sites. In the first Sn²⁺ site, Sn²⁺ is bonded to five O²⁻ atoms to form distorted SnO₅ square pyrami... | Li2 Sn4 P10 O30
1.0
9.8542109999999994 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.5477140000000000 0.0000000000000000
0.0000000000000000 5.2706929999999996 12.4187309999999993
Li Sn P O
2 4 10 30
direct
0.9831650000000000 0.0800220000000000 0.4762130000000000 Li
0.0... |
Generate the POSCAR file for the given crystal structure. | Li₃Sb₂(PO₄)₃ crystallizes in the monoclinic P2₁/c space group. There are three inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded in a 5-coordinate geometry to five O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.91-2.49 Å. In the second Li¹⁺ site, Li¹⁺ is bonded to five O²⁻ atoms to fo... | Li12 Sb8 P12 O48
1.0
9.2042149999999996 0.0000000000000000 0.0000000000000000
0.0000000000000000 9.1681609999999996 0.0000000000000000
0.0000000000000000 9.1497039999999998 13.0275269999999992
Li Sb P O
12 8 12 48
direct
0.1053930000000000 0.2152730000000000 0.7009450000000000 Li
0... |
Generate the POSCAR file for the given crystal structure. | LiSnPHO₅ crystallizes in the triclinic P̅1 space group. Li¹⁺ is bonded in a 5-coordinate geometry to five O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.96-2.58 Å. There are two inequivalent Sn³⁺ sites. In the first Sn³⁺ site, Sn³⁺ is bonded to six O²⁻ atoms to form SnO₆ octahedra that share corner... | Li2 Sn2 P2 H2 O10
1.0
5.9258119999999996 -0.1084850000000000 0.0930930000000000
-2.4372449999999999 7.7574069999999997 0.2064240000000000
-0.6679200000000000 -1.9820730000000000 4.7314390000000000
Li Sn P H O
2 2 2 2 10
direct
0.3991160000000000 0.8240720000000000 0.7499080000000000 Li
... |
Generate the POSCAR file for the given crystal structure. | Li₃Sm₂(BO₃)₃ crystallizes in the monoclinic P2₁/c space group. There are three inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded in a 4-coordinate geometry to five O²⁻ atoms. There are a spread of Li-O bond distances ranging from 2.02-2.58 Å. In the second Li¹⁺ site, Li¹⁺ is bonded in a 4-coordinate geome... | Li12 Sm8 B12 O36
1.0
14.1694200000000006 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.7738410000000000 0.0000000000000000
0.0000000000000000 3.6552069999999999 8.5819659999999995
Li Sm B O
12 8 12 36
direct
0.3348530000000000 0.9095010000000000 0.0177260000000000 Li
0... |
End of preview. Expand in Data Studio
README.md exists but content is empty.
- Downloads last month
- 51