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... |
Generate the POSCAR file for the given crystal structure. | LiSb(PO₃)₄ crystallizes in the monoclinic P2₁ space group. Li¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.90-2.54 Å. Sb³⁺ is bonded in a 7-coordinate geometry to seven O²⁻ atoms. There are a spread of Sb-O bond distances ranging from 2.22-2.74 Å. Th... | Li2 Sb2 P8 O24
1.0
9.0575170000000007 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.0238030000000000 0.0000000000000000
0.0000000000000000 0.5364010000000000 7.5079070000000003
Li Sb P O
2 2 8 24
direct
0.9815350000000000 0.7951250000000000 0.8035980000000000 Li
0.481... |
Generate the POSCAR file for the given crystal structure. | LiBaTbSbO₆ crystallizes in the cubic F̅43m space group. The structure consists of four Li clusters inside a BaTbSbO₆ framework. In each Li cluster, Li¹⁺ is bonded in a 12-coordinate geometry to atoms. In the BaTbSbO₆ framework, Ba²⁺ is bonded to twelve equivalent O²⁻ atoms to form BaO₁₂ cuboctahedra that share corners... | Ba1 Li1 Tb1 Sb1 O6
1.0
0.0000000000000000 -4.2357753000000002 -4.2357753000000002
4.2357753000000002 0.0000000000000000 -4.2357753000000002
4.2357753000000002 -4.2357753000000002 0.0000000000000000
Ba Li Tb Sb O
1 1 1 1 6
direct
0.2500000000000000 0.2500000000000000 0.2500000000000000 Ba... |
Generate the POSCAR file for the given crystal structure. | Li₅Zn₄(BO₃)₄ crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO₄ tetrahedra that share a cornercorner with one LiO₄ tetrahedra, corners with four ZnO₄ trigonal pyramids, an edgeedge with one LiO₄ tetrahedra, and ... | Li5 Zn4 B4 O12
1.0
5.1163520000000000 0.0000000000000000 0.0000000000000000
2.5433740000000000 4.4409869999999998 0.0000000000000000
0.1420500000000000 0.2183580000000000 11.5106120000000001
Li Zn B O
5 4 4 12
direct
0.0241280000000000 0.6603760000000000 0.8390850000000000 Li
0.023... |
Generate the POSCAR file for the given crystal structure. | (Li₃P₃H₄O₁₁)₄O₂ crystallizes in the triclinic P1 space group. The structure consists of one O₂ cluster inside a Li₃P₃H₄O₁₁ framework. In the O₂ cluster, O is bonded in a 1-coordinate geometry to atoms. In the Li₃P₃H₄O₁₁ framework, there are six inequivalent Li sites. In the first Li site, Li is bonded to four O atoms ... | Li6 P6 H8 O23
1.0
-0.1089070000000000 -0.0664440000000000 8.2356890000000007
-2.7088530000000000 -7.2620230000000001 2.6210149999999999
8.9813939999999999 -0.0470650000000000 -4.1681699999999999
Li P H O
6 6 8 23
direct
0.2228970000000000 0.5972270000000000 0.6773600000000000 Li
0.77832... |
Generate the POSCAR file for the given crystal structure. | LiTm₄Sm₄O₁₂ crystallizes in the triclinic P1 space group. Li¹⁺ is bonded to four O²⁻ atoms to form distorted LiO₄ tetrahedra that share corners with two TmO₆ octahedra and an edgeedge with one TmO₆ octahedra. The corner-sharing octahedral tilt angles range from 23-61°. There are a spread of Li-O bond distances ranging... | Li1 Sm4 Tm4 O12
1.0
6.0562670000000001 0.0383580000000000 0.0691050000000000
0.0573180000000000 8.4619669999999996 0.1808100000000000
0.0651490000000000 0.1245690000000000 5.7514950000000002
Li Sm Tm O
1 4 4 12
direct
0.3827880000000000 0.0554430000000000 0.3608760000000000 Li
0.0... |
Generate the POSCAR file for the given crystal structure. | LiPr₂(O₂Br)₂ crystallizes in the monoclinic Pm space group. Li¹⁺ is bonded in a 4-coordinate geometry to one O²⁻ and three Br¹⁻ atoms. The Li-O bond length is 1.91 Å. There is one shorter (2.46 Å) and two longer (2.51 Å) Li-Br bond lengths. There are two inequivalent Pr³⁺ sites. In the first Pr³⁺ site, Pr³⁺ is bonded i... | Li1 Pr2 Br2 O4
1.0
0.0000000000000000 -4.3556730000000003 0.0000000000000000
-5.0419489999999998 0.0000000000000000 2.6385209999999999
-0.0016110000000000 0.0000000000000000 -7.5963209999999997
Li Pr Br O
1 2 2 4
direct
0.7500000000000000 0.3001880000000000 0.9156970000000000 Li
0.750... |
Generate the POSCAR file for the given crystal structure. | Li₃Sn₂(PO₄)₃ crystallizes in the monoclinic C2/m space group. There are three inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to six O²⁻ atoms to form distorted LiO₆ octahedra that share corners with six PO₄ tetrahedra and edges with two SnO₆ octahedra. There are a spread of Li-O bond distances ranging ... | Li6 Sn4 P6 O24
1.0
2.7665500000000001 4.2299230000000003 0.0000000000000000
-2.7665500000000001 4.2299230000000003 0.0000000000000000
0.0000000000000000 0.0786790000000000 20.4240880000000011
Li Sn P O
6 4 6 24
direct
0.9935349999999999 0.9935349999999999 0.6494860000000000 Li
0.664... |
Generate the POSCAR file for the given crystal structure. | LiMg₁₄SbO₁₆ is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. Li¹⁺ is bonded to six O²⁻ atoms to form LiO₆ octahedra that share corners with two equivalent LiO₆ octahedra, corners with four equivalent MgO₆ octahedra, and edges with twelve MgO₆ octahedra. The corner-sharing octahedra ... | Li1 Mg14 Sb1 O16
1.0
8.6496869200000006 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.6496869200000006 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.3290423300000000
Li Mg Sb O
1 14 1 16
direct
-0.0000000000000000 0.0000000000000000 -0.0000000000000000 Li
-0... |
Generate the POSCAR file for the given crystal structure. | LiSiBiO₄ crystallizes in the orthorhombic Pna2₁ space group. Li¹⁺ is bonded to four O²⁻ atoms to form LiO₄ tetrahedra that share corners with four equivalent SiO₄ tetrahedra and corners with four equivalent BiO₄ tetrahedra. There are a spread of Li-O bond distances ranging from 1.96-2.08 Å. Si⁴⁺ is bonded to four O²⁻ a... | Li4 Si4 Bi4 O16
1.0
5.5046429999999997 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.2540279999999999 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.4714170000000006
Li Si Bi O
4 4 4 16
direct
0.2485300000000000 0.4919600000000000 0.1571060000000000 Li
0.7... |
Generate the POSCAR file for the given crystal structure. | LiBiP₂O₇ 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 2.17-2.77 Å. Bi³⁺ is bonded to six O²⁻ atoms to form distorted BiO₆ octahedra that share corners with six PO₄ tetrahedra. There are a spread of Bi... | Li4 Bi4 P8 O28
1.0
5.2248500000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 9.1347600000000000 0.0000000000000000
0.0000000000000000 6.2442960000000003 12.9628569999999996
Li Bi P O
4 4 8 28
direct
0.2233850000000000 0.4268940000000000 0.2039100000000000 Li
0.776... |
Generate the POSCAR file for the given crystal structure. | LiGeCPO₇ 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 1.89-2.43 Å. Ge⁴⁺ is bonded to six O²⁻ atoms to form GeO₆ octahedra that share corners with four equivalent PO₄ tetrahedra. There are a spread of G... | Li2 Ge2 P2 C2 O14
1.0
6.2325609999999996 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.0655080000000003 0.0000000000000000
0.0000000000000000 0.6837660000000000 8.5957550000000005
Li Ge P C O
2 2 2 2 14
direct
0.4749010000000000 0.7718600000000000 0.8166690000000000 Li
... |
Generate the POSCAR file for the given crystal structure. | LiSn₂P₃O₁₂ crystallizes in the triclinic P̅1 space group. Li¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.97-2.18 Å. There are two inequivalent Sn⁴⁺ sites. In the first Sn⁴⁺ site, Sn⁴⁺ is bonded to six O²⁻ atoms to form SnO₆ octahedra that share corn... | Li2 Sn4 P6 O24
1.0
-3.6013160000000002 3.0615540000000001 7.1685829999999999
0.0099460000000000 4.6566130000000001 -7.1244069999999997
-5.4686159999999999 -2.5923900000000000 -6.8458160000000001
Li Sn P O
2 4 6 24
direct
0.9310100000000000 0.3155060000000000 0.8687120000000000 Li
0.068... |
Generate the POSCAR file for the given crystal structure. | LiNa₂HAl(PO₄)₂(OH) crystallizes in the orthorhombic Pcca space group. There are four inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of Na-O bond distances ranging from 2.35-2.86 Å. In the second Na¹⁺ site, Na¹⁺ is bonded in a 8-coordinat... | Na16 Li8 Al8 P16 H16 O72
1.0
7.0318670000000001 0.0000000000000000 0.0000000000000000
0.0000000000000000 14.2086089999999992 0.0000000000000000
0.0000000000000000 0.0000000000000000 14.2473139999999994
Na Li Al P H O
16 8 8 16 16 72
direct
0.9587329999999999 0.0000000000000000 0.750000... |
Generate the POSCAR file for the given crystal structure. | Li₃Bi(BO₃)₂ crystallizes in the triclinic P̅1 space group. There are three inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded in a tetrahedral geometry to four O²⁻ atoms. There are a spread of Li-O bond distances ranging from 2.00-2.08 Å. In the second Li¹⁺ site, Li¹⁺ is bonded in a 4-coordinate geometry t... | Li6 Bi2 B4 O12
1.0
4.8347680000000004 0.0000000000000000 0.0000000000000000
-0.2862920000000000 7.6363469999999998 0.0000000000000000
-0.1193250000000000 -3.2167140000000001 8.3063719999999996
Li Bi B O
6 2 4 12
direct
0.0427400000000000 0.6603110000000000 0.2592500000000000 Li
0.664... |
Generate the POSCAR file for the given crystal structure. | LiZn₄(SnO₂)₄ crystallizes in the triclinic P1 space group. Li is bonded in a distorted single-bond geometry to three Sn and one O atom. There are two shorter (2.71 Å) and one longer (2.79 Å) Li-Sn bond length. The Li-O bond length is 1.94 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to fo... | Li1 Zn4 Sn4 O8
1.0
3.3295640000000000 -0.0493950000000000 0.6934610000000000
1.4676910000000001 8.3662869999999998 0.1339100000000000
-0.2300430000000000 -0.3684290000000000 9.6246880000000008
Li Zn Sn O
1 4 4 8
direct
0.3617200000000000 0.3942300000000000 0.3858590000000000 Li
0.592... |
Generate the POSCAR file for the given crystal structure. | LiSn(PO₃)₄ 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 2.10-2.65 Å. Sn³⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of Sn-O bond distances ranging from 2.31-2.51 Å. T... | Li4 Sn4 P16 O48
1.0
13.0949570000000008 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.1827860000000001 0.0000000000000000
0.0000000000000000 7.0122249999999999 9.6566179999999999
Li Sn P O
4 4 16 48
direct
0.2184530000000000 0.5699550000000000 0.9423950000000000 Li
0.7... |
Generate the POSCAR file for the given crystal structure. | Li₃B(PO₄)₂ crystallizes in the triclinic P̅1 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 2.01-2.63 Å. In the second Li¹⁺ site, Li¹⁺ is bonded to four O²⁻ atoms to form Li... | Li6 B2 P4 O16
1.0
5.2498160000000000 0.0000000000000000 0.0000000000000000
-0.0095600000000000 7.5002730000000000 0.0000000000000000
-2.1226550000000000 -1.5187340000000000 7.3838390000000000
Li B P O
6 2 4 16
direct
0.2214370000000000 0.8686240000000000 0.6914940000000001 Li
0.77856... |
Generate the POSCAR file for the given crystal structure. | LiBa₂TbSnO₆ is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Li¹⁺ is bonded in a square co-planar geometry to two equivalent Ba²⁺ and four equivalent O²⁻ atoms. Both Li-Ba bond lengths are 2.65 Å. All Li-O bond lengths are 2.07 Å. Ba²⁺ is bonded in a 9-coordinate geom... | Ba2 Li1 Tb1 Sn1 O6
1.0
4.2851480000000004 0.0000000000000000 4.2851480000000004
-4.2744879999999998 4.5689099999999998 -0.0106600000000000
-4.2638280000000002 0.0000000000000000 4.2638280000000002
Ba Li Tb Sn O
2 1 1 1 6
direct
0.7901430000000000 0.5802870000000000 0.7098570000000000 Ba... |
Generate the POSCAR file for the given crystal structure. | Rb₄LiH₃(SO₄)₄ crystallizes in the monoclinic P2₁ space group. There are eight inequivalent Rb¹⁺ sites. In the first Rb¹⁺ site, Rb¹⁺ is bonded to eight O²⁻ atoms to form distorted RbO₈ hexagonal bipyramids that share corners with four SO₄ tetrahedra, an edgeedge with one RbO₈ hexagonal bipyramid, edges with two SO₄ tet... | Rb16 Li4 H12 S16 O64
1.0
30.6244109999999985 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.6510030000000002 0.0000000000000000
0.0000000000000000 0.1758670000000000 7.7572830000000002
Rb Li H S O
16 4 12 16 64
direct
0.5398910000000000 0.9949290000000000 0.757936000000000... |
Generate the POSCAR file for the given crystal structure. | Li1 As4 P4 O16
1.0
5.1255290000000002 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.7833379999999996 0.0923870000000000
0.0000000000000000 0.1053500000000000 9.2814479999999993
Li As P O
1 4 4 16
direct
0.2500000000000000 0.8648600000000000 0.9519510000000000 Li
0.250... | |
Generate the POSCAR file for the given crystal structure. | Li₃Nd₂H₆(N₃O₁₀)₃ crystallizes in the cubic P2_13 space group. Li¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.98-2.16 Å. There are two inequivalent Nd³⁺ sites. In the first Nd³⁺ site, Nd³⁺ is bonded in a cuboctahedral geometry to twelve O²⁻ atoms. Th... | Li12 Nd8 H24 N36 O120
1.0
13.4783299999999997 0.0000000000000000 0.0000000000000000
0.0000000000000000 13.4783299999999997 0.0000000000000000
0.0000000000000000 0.0000000000000000 13.4783299999999997
Li Nd H N O
12 8 24 36 120
direct
0.2012870000000000 0.9494629999999999 0.7775540000000... |
Generate the POSCAR file for the given crystal structure. | Li₄Ge₃SiO₁₀ crystallizes in the triclinic P1 space group. There are four inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to four O²⁻ atoms to form distorted LiO₄ tetrahedra that share corners with three GeO₄ tetrahedra and an edgeedge with one SiO₄ tetrahedra. There are a spread of Li-O bond distances ... | Li4 Si1 Ge3 O10
1.0
5.0645249999999997 0.0000000000000000 0.0000000000000000
0.0413090000000000 6.2145840000000003 0.0000000000000000
2.4760040000000001 0.0501220000000000 7.7321130000000000
Li Si Ge O
4 1 3 10
direct
0.5169840000000000 0.6446930000000000 0.8901000000000000 Li
0.4... |
Generate the POSCAR file for the given crystal structure. | K₂LiS₂(O₂F)₂ crystallizes in the triclinic P1 space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 7-coordinate geometry to four O²⁻ and three F¹⁻ atoms. There are a spread of K-O bond distances ranging from 2.78-3.04 Å. There are a spread of K-F bond distances ranging from 2.45-... | K2 Li1 S2 O4 F2
1.0
4.1611479999999998 0.1180990000000000 -1.7850950000000001
0.1586150000000000 6.2692819999999996 -0.0718600000000000
-0.1363500000000000 -0.0839850000000000 8.4413260000000001
K Li S O F
2 1 2 4 2
direct
0.6026740000000000 0.7414539999999999 0.4043360000000000 K
0.2... |
Generate the POSCAR file for the given crystal structure. | NaLiMg₁₄O₁₅ crystallizes in the orthorhombic Pmm2 space group. Na¹⁺ is bonded to six O²⁻ atoms to form NaO₆ octahedra that share corners with two equivalent NaO₆ octahedra, corners with two equivalent MgO₆ octahedra, corners with two equivalent MgO₅ square pyramids, edges with ten MgO₆ octahedra, and edges with two equ... | Na1 Li1 Mg14 O15
1.0
4.2815880000000002 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.5317609999999995 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.6241710000000005
Na Li Mg O
1 1 14 15
direct
0.0000000000000000 0.4964420000000000 0.5000000000000000 Na
0... |
Generate the POSCAR file for the given crystal structure. | Li₂Zn₃(Ge₃O₈)₂ is beta indium sulfide-derived structured and crystallizes in the monoclinic P2₁ space group. There are two inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to six O²⁻ atoms to form LiO₆ octahedra that share corners with two equivalent LiO₄ tetrahedra, corners with four ZnO₄ tetrahedra, an... | Li4 Zn6 Ge12 O32
1.0
8.3158460000000005 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.3167559999999998 0.0000000000000000
0.0000000000000000 0.0366420000000000 8.3214419999999993
Li Zn Ge O
4 6 12 32
direct
0.6239180000000000 0.6240790000000001 0.3761490000000000 Li
0... |
Generate the POSCAR file for the given crystal structure. | Li₃Bi₂P₅O₁₈ crystallizes in the triclinic P̅1 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 corners with two BiO₆ octahedra and corners with four PO₄ tetrahedra. The corner-sharing octahedral tilt angles range from 62-69... | Li6 Bi4 P10 O36
1.0
6.8483739999999997 0.0000000000000000 0.0000000000000000
-0.0494270000000000 9.9158969999999993 0.0000000000000000
-0.4895860000000000 -1.0662469999999999 11.1299729999999997
Li Bi P O
6 4 10 36
direct
0.8280450000000000 0.1189750000000000 0.3468280000000000 Li
0.1... |
Generate the POSCAR file for the given crystal structure. | Li₂CaGeO₄ crystallizes in the tetragonal I̅42m space group. Li¹⁺ is bonded to four equivalent O²⁻ atoms to form distorted LiO₄ trigonal pyramids that share corners with four equivalent GeO₄ tetrahedra and corners with four equivalent LiO₄ trigonal pyramids. All Li-O bond lengths are 1.99 Å. Ca²⁺ is bonded in a 8-coordi... | Li2 Ca1 Ge1 O4
1.0
2.5795480000000000 2.5795480000000000 3.4152119999999999
2.5795480000000000 -2.5795480000000000 -3.4152119999999999
-2.5795480000000000 2.5795480000000000 -3.4152119999999999
Li Ca Ge O
2 1 1 4
direct
0.5000000000000000 0.2500000000000000 0.7500000000000000 Li
0.500... |
Generate the POSCAR file for the given crystal structure. | LiBSi₂O₆ crystallizes in the monoclinic P2₁ space group. There are four inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.98-2.00 Å. In the second Li¹⁺ site, Li¹⁺ is bonded in a 4-coordinate geometry to ... | Li8 Si16 B8 O48
1.0
13.2550910000000002 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.0803690000000001 0.0000000000000000
0.0000000000000000 0.0267310000000000 13.4795379999999998
Li Si B O
8 16 8 48
direct
0.3296550000000000 0.3970680000000000 0.5379550000000000 Li
0.8... |
Generate the POSCAR file for the given crystal structure. | Li₂Sr₄B₁₂O₂₃ crystallizes in the monoclinic P2₁/c 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 1.95-2.48 Å. There are two inequivalent Sr²⁺ sites. In the first Sr²⁺ site, Sr²⁺ is bonded in a 9-coordinate geometry to nine O²⁻ atoms. Ther... | Sr8 Li4 B24 O46
1.0
8.6252340000000007 0.0000000000000000 0.0000000000000000
0.0000000000000000 6.5324840000000002 0.0000000000000000
0.0000000000000000 3.2548420000000000 15.1574220000000004
Sr Li B O
8 4 24 46
direct
0.8239860000000000 0.9697200000000000 0.2273560000000000 Sr
0.3... |
Generate the POSCAR file for the given crystal structure. | LiPr₂Zn₂(PO)₂ crystallizes in the trigonal R̅3m space group. Li is bonded in a 6-coordinate geometry to six equivalent O atoms. All Li-O bond lengths are 2.46 Å. Pr is bonded in a 7-coordinate geometry to three equivalent P and four equivalent O atoms. All Pr-P bond lengths are 3.03 Å. There are three shorter (2.51 Å) ... | Li1 Pr2 Zn2 P2 O2
1.0
3.9985270000000002 0.0289610000000000 10.1960829999999998
1.9514110000000000 3.4901350000000000 10.1960829999999998
0.0489670000000000 0.0289610000000000 10.9519830000000002
Li Pr Zn P O
1 2 2 2 2
direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 Li
... |
Generate the POSCAR file for the given crystal structure. | LiBBi₂O₅ crystallizes in the orthorhombic Pnma 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 1.95-2.53 Å. B³⁺ is bonded in a trigonal planar geometry to three O²⁻ atoms. There is one shorter (1.36 Å) and two longer (1.42 Å) B-O bond leng... | Li4 Bi8 B4 O20
1.0
5.7794559999999997 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.1181749999999999 0.0000000000000000
0.0000000000000000 0.0000000000000000 11.3019520000000000
Li Bi B O
4 8 4 20
direct
0.2235440000000000 0.7500000000000000 0.3459370000000000 Li
0.276... |
Generate the POSCAR file for the given crystal structure. | Li₃La₂H₆(N₃O₁₀)₃ crystallizes in the cubic P2_13 space group. Li¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.96-2.15 Å. There are two inequivalent La³⁺ sites. In the first La³⁺ site, La³⁺ is bonded in a distorted q6 geometry to twelve O²⁻ atoms. The... | Li12 La8 H24 N36 O120
1.0
13.5413340000000009 0.0000000000000000 0.0000000000000000
0.0000000000000000 13.5413340000000009 0.0000000000000000
0.0000000000000000 0.0000000000000000 13.5413340000000009
Li La H N O
12 8 24 36 120
direct
0.2016950000000000 0.9539110000000000 0.7788200000000... |
Generate the POSCAR file for the given crystal structure. | LiBi₂(PO₄)₃ crystallizes in the monoclinic C2/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 2.06-2.61 Å. Bi⁴⁺ is bonded to six O²⁻ atoms to form BiO₆ octahedra that share corners with six PO₄ tetrahedra. There are a spread of Bi-O bond ... | Li2 Bi4 P6 O24
1.0
4.6639450000000000 7.7985100000000003 0.0000000000000000
-4.6639450000000000 7.7985100000000003 0.0000000000000000
0.0000000000000000 4.9932290000000004 7.6638270000000004
Li Bi P O
2 4 6 24
direct
0.1133980000000000 0.8866020000000000 0.2500000000000000 Li
0.886... |
Generate the POSCAR file for the given crystal structure. | Li1 Er1 Tl1 O2
1.0
3.3497830000000000 0.0399790000000000 0.6512420000000000
0.0253210000000000 -0.0146200000000000 8.6756689999999992
1.6402690000000000 -2.9209869999999998 0.6512420000000000
Li Er Tl O
1 1 1 2
direct
0.2733410000000000 0.2426300000000000 0.2733410000000000 Li
0.522... | |
Generate the POSCAR file for the given crystal structure. | Li₃Sb(PO₄)₂ crystallizes in the trigonal P̅3 space group. There are three inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded in a 3-coordinate geometry to four O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.94-2.51 Å. In the second Li¹⁺ site, Li¹⁺ is bonded in a 6-coordinate geometry t... | Li9 Sb3 P6 O24
1.0
4.3734070000000003 -7.5749630000000003 0.0000000000000000
4.3734070000000003 7.5749630000000003 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.2298999999999998
Li Sb P O
9 3 6 24
direct
0.3646970000000000 0.0518620000000000 0.1583290000000000 Li
0.948... |
Generate the POSCAR file for the given crystal structure. | Li4 Sn2 H28 Se6 O14
1.0
7.2675395900000002 0.0213132800000000 -0.0117612500000000
2.4687967000000000 9.1065468400000000 -0.0462941100000000
3.2625203699999998 1.4548647600000000 9.8393546000000001
Li Sn H Se O
4 2 28 6 14
direct
0.6918502100000000 0.0814947700000000 0.2191026400000000 ... | |
Generate the POSCAR file for the given crystal structure. | HCO₂Li crystallizes in the monoclinic C2/c space group. There are four inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to four O²⁻ atoms to form a mixture of edge and corner-sharing LiO₄ tetrahedra. There are a spread of Li-O bond distances ranging from 1.96-2.00 Å. In the second Li¹⁺ site, Li¹⁺ is bond... | Li16 H16 C16 O32
1.0
6.1085500000000001 6.1071830000000000 0.0000000000000000
-6.1085500000000001 6.1071830000000000 0.0000000000000000
0.0000000000000000 2.5655910000000000 13.5344490000000004
Li H C O
16 16 16 32
direct
0.8320959999999999 0.1750830000000000 0.9913990000000000 Li
0... |
Generate the POSCAR file for the given crystal structure. | Li8 P4 H16 O24
1.0
8.0032879999999995 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.2491339999999997 0.0000000000000000
-6.1230229999999999 0.0000000000000000 12.4873080000000005
Li P H O
8 4 16 24
direct
0.9908760000000000 0.4416290000000000 0.6759520000000000 Li
0.990... | |
Generate the POSCAR file for the given crystal structure. | Li₆Sm(BO₃)₃ crystallizes in the monoclinic P2₁/c space group. There are six 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 1.94-2.37 Å. In the second Li¹⁺ site, Li¹⁺ is bonded in a 5-coordinate geometry... | Li24 Sm4 B12 O36
1.0
16.5949349999999995 0.0000000000000000 0.0000000000000000
0.0000000000000000 6.7896349999999996 0.0000000000000000
0.0000000000000000 1.9835480000000001 7.0487310000000001
Li Sm B O
24 4 12 36
direct
0.9661350000000000 0.9461500000000000 0.1933090000000000 Li
0... |
Generate the POSCAR file for the given crystal structure. | KLiMg₁₄O₁₅ crystallizes in the orthorhombic Pmm2 space group. K¹⁺ is bonded to six O²⁻ atoms to form KO₆ octahedra that share corners with two equivalent KO₆ octahedra, corners with two equivalent MgO₆ octahedra, corners with two equivalent LiO₅ square pyramids, edges with ten MgO₆ octahedra, and edges with two equival... | K1 Li1 Mg14 O15
1.0
8.6314844500000003 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.6026485200000007 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.4109674900000000
K Li Mg O
1 1 14 15
direct
0.9917352300000000 -0.0000000000000000 0.0000000000000000 K
0.97... |
Generate the POSCAR file for the given crystal structure. | RbLiMg₃₀O₃₁ crystallizes in the tetragonal P4mm space group. Rb¹⁺ is bonded to six O²⁻ atoms to form RbO₆ octahedra that share corners with six MgO₆ octahedra and edges with twelve MgO₆ octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are a spread of Rb-O bond distances ranging from 2.39-2.42... | Rb1 Li1 Mg30 O31
1.0
8.6446009999999998 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.6446009999999998 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.6087150000000001
Rb Li Mg O
1 1 30 31
direct
0.5000000000000000 0.5000000000000000 0.9975840000000000 Rb
0... |
Generate the POSCAR file for the given crystal structure. | Li₂U₃(PO₅)₄ crystallizes in the triclinic P̅1 space group. Li¹⁺ is bonded to five O²⁻ atoms to form distorted LiO₅ square pyramids that share corners with three PO₄ tetrahedra and an edgeedge with one UO₆ octahedra. There are a spread of Li-O bond distances ranging from 1.93-2.45 Å. There are two inequivalent U⁶⁺ site... | Li2 U3 P4 O20
1.0
5.4092060000000002 0.0000000000000000 0.0000000000000000
-2.3684120000000002 6.3509969999999996 0.0000000000000000
-2.0139529999999999 -1.8893000000000000 12.3749479999999998
Li U P O
2 3 4 20
direct
0.3921250000000000 0.9260260000000000 0.1889820000000000 Li
0.60787... |
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 BO₆ octahedra, corners with four equivalent LiO₆ octahedra, edges with four equivalent MgO₆ octahedra, and edges with four equivalent MgO₅ square pyramids. The corner-s... | Li1 Mg6 B1 O7
1.0
8.0647602500000009 -0.0000000000000000 0.0000000000000000
0.0000000000000000 4.3231661900000002 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.3231661900000002
Li Mg B O
1 6 1 7
direct
0.0040463200000000 -0.0000000000000000 -0.0000000000000000 Li
0.00259... |
Generate the POSCAR file for the given crystal structure. | Li₃Sb(PO₄)₂ is Hausmannite-derived structured and crystallizes in the monoclinic P2₁/m space group. There are three inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to six O²⁻ atoms to form LiO₆ octahedra that share corners with four equivalent LiO₆ octahedra, corners with two equivalent PO₄ tetrahedra, ... | Li6 Sb2 P4 O16
1.0
6.4681420000000003 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.7680179999999996 0.0000000000000000
0.0000000000000000 0.2702900000000000 10.5888760000000008
Li Sb P O
6 2 4 16
direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 Li
0.500... |
Generate the POSCAR file for the given crystal structure. | LiCdPO₄ is Hausmannite-derived structured and crystallizes in the orthorhombic Pna2₁ space group. Li¹⁺ is bonded to six O²⁻ atoms to form LiO₆ octahedra that share corners with four equivalent CdO₆ octahedra, corners with two equivalent PO₄ tetrahedra, edges with two equivalent LiO₆ octahedra, edges with two equivalent... | Li4 Cd4 P4 O16
1.0
4.8663290000000003 0.0000000000000000 0.0000000000000000
0.0000000000000000 6.3862620000000003 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.9143249999999998
Li Cd P O
4 4 4 16
direct
0.0126830000000000 0.0067770000000000 0.4970850000000000 Li
0.987... |
Generate the POSCAR file for the given crystal structure. | LiSrEuTeO₆ 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 23-32°. There are a spread of Li-O bond distances... | Sr2 Li2 Eu2 Te2 O12
1.0
5.8083760000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.6575819999999997 0.0000000000000000
0.0000000000000000 5.5954569999999997 7.8615890000000004
Sr Li Eu Te O
2 2 2 2 12
direct
0.2921850000000000 0.7424530000000000 0.2498740000000000 ... |
Generate the POSCAR file for the given crystal structure. | CsLi₂(HO)₃ crystallizes in the monoclinic P2₁/m space group. Cs¹⁺ is bonded in a 7-coordinate geometry to three H¹⁺ and four O²⁻ atoms. There is one shorter (3.19 Å) and two longer (3.23 Å) Cs-H bond lengths. There are a spread of Cs-O bond distances ranging from 3.06-3.27 Å. Li¹⁺ is bonded in a distorted trigonal plan... | Cs2 Li4 H6 O6
1.0
0.0000000000000000 6.2604220000000002 0.0000000000000000
-0.2988730000000000 0.0000000000000000 6.7591989999999997
5.8643140000000002 0.0000000000000000 -2.3171620000000002
Cs Li H O
2 4 6 6
direct
0.2500000000000000 0.2212710000000000 0.1899450000000000 Cs
0.75000... |
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 2.70 Å. There are four shorter (2.44 Å) and one longer (2.79 Å) Cs-O bond length. Li¹⁺ is bonded to five O²⁻ atoms to form distorted LiO₅ square pyr... | Cs1 Li1 Mg6 O7
1.0
8.2234018599999992 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.6391628999999996 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.6391628999999996
Cs Li Mg O
1 1 6 7
direct
0.4147251000000000 -0.0000000000000000 -0.0000000000000000 Cs
0.975... |
Generate the POSCAR file for the given crystal structure. | Li₃CaCPO₇ crystallizes in the monoclinic P2₁/m 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 1.94-2.49 Å. In the second Li¹⁺ site, Li¹⁺ is bonded in a 5-coordinate geometry t... | Li6 Ca2 P2 C2 O14
1.0
6.9533649999999998 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.9276689999999999 0.0000000000000000
0.0000000000000000 0.6364770000000000 8.8985749999999992
Li Ca P C O
6 2 2 2 14
direct
0.7500000000000000 0.2555730000000000 0.9219900000000000 Li
... |
Generate the POSCAR file for the given crystal structure. | Li₃U₇(AsO₇)₅ crystallizes in the orthorhombic Pmm2 space group. There are three 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 and an edgeedge with one AsO₄ tetrahedra. The corner-sharing octahedra... | Li3 U7 As5 O35
1.0
7.3262270000000003 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.3907879999999997 0.0000000000000000
0.0000000000000000 0.0000000000000000 14.8891419999999997
Li U As O
3 7 5 35
direct
0.0000000000000000 0.5000000000000000 0.8591569999999999 Li
0.500... |
Generate the POSCAR file for the given crystal structure. | Li₂SnTeO₆ is Ilmenite-derived structured and crystallizes in the orthorhombic Pnn2 space group. There are two inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to six O²⁻ atoms to form distorted LiO₆ pentagonal pyramids that share corners with two equivalent SnO₆ octahedra, corners with four equivalent Te... | Li4 Sn2 Te2 O12
1.0
5.0132070000000004 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.2849000000000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.6369389999999999
Li Sn Te O
4 2 2 12
direct
0.0000000000000000 0.0000000000000000 0.3035050000000000 Li
0.5... |
Generate the POSCAR file for the given crystal structure. | LiNd₂(HO)₆ crystallizes in the triclinic P̅1 space group. Li¹⁺ is bonded in an octahedral geometry to six H¹⁺ atoms. There are a spread of Li-H bond distances ranging from 2.02-2.07 Å. Nd+2.50+ is bonded in a 9-coordinate geometry to nine O²⁻ atoms. There are a spread of Nd-O bond distances ranging from 2.51-2.63 Å. Th... | Li1 Nd2 H6 O6
1.0
6.5734199999999996 -0.0610500000000000 -0.0006830000000000
-3.3337300000000001 5.7201360000000001 0.0091140000000000
-0.0005660000000000 0.0056670000000000 3.8105340000000001
Li Nd H O
1 2 6 6
direct
0.0000000000000000 0.0000000000000000 0.5000000000000000 Li
0.33510... |
Generate the POSCAR file for the given crystal structure. | K₂LiLa₄O₇ crystallizes in the triclinic P1 space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 5-coordinate geometry to five O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.67-3.00 Å. In the second K¹⁺ site, K¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ ... | K2 Li1 La4 O7
1.0
6.8230504500000002 -0.3770618300000000 -0.0805309300000000
-3.7384206299999998 5.7102662300000002 -0.0871108800000000
-0.1117725700000000 -0.2036413100000000 7.7130627900000004
K Li La O
2 1 4 7
direct
0.2617546300000000 0.7401226300000000 0.0013449000000000 K
0.666067... |
Generate the POSCAR file for the given crystal structure. | LiH₇(SO₄)₄ crystallizes in the triclinic P1 space group. Li¹⁺ is bonded to six O²⁻ atoms to form LiO₆ octahedra that share corners with six SO₄ tetrahedra. There are a spread of Li-O bond distances ranging from 2.06-2.39 Å. There are seven inequivalent H¹⁺ sites. In the first H¹⁺ site, H¹⁺ is bonded in a distorted line... | Li1 H7 S4 O16
1.0
5.0588080000000000 -0.0079300000000000 0.2995520000000000
1.0995619999999999 7.1776160000000004 1.0327120000000001
-0.0839090000000000 0.0213330000000000 8.8152819999999998
Li H S O
1 7 4 16
direct
0.4992310000000000 0.5026140000000000 0.5143660000000000 Li
0.81031... |
Generate the POSCAR file for the given crystal structure. | Li1 H1 C2 O4
1.0
3.4788559999999999 0.0000000000000000 0.0000000000000000
0.2448990000000000 6.1887189999999999 0.0000000000000000
0.7967919999999999 1.9042289999999999 6.8173139999999997
Li H C O
1 1 2 4
direct
0.4990450000000000 0.3473000000000000 0.5287690000000000 Li
0.0024700... | |
Generate the POSCAR file for the given crystal structure. | LiB₂BiO₅ crystallizes in the monoclinic C2 space group. Li¹⁺ is bonded in a distorted trigonal pyramidal geometry to four O²⁻ atoms. There are two shorter (1.96 Å) and two longer (2.03 Å) Li-O bond lengths. B³⁺ is bonded in a trigonal planar geometry to three O²⁻ atoms. There are a spread of B-O bond distances ranging ... | Li1 Bi1 B2 O5
1.0
4.3307810000000000 3.0290940000000002 0.0000000000000000
-4.3307810000000000 3.0290940000000002 0.0000000000000000
0.0000000000000000 0.4508960000000000 3.8155980000000000
Li Bi B O
1 1 2 5
direct
0.3987480000000000 0.6012520000000000 0.5000000000000000 Li
0.01258... |
Generate the POSCAR file for the given crystal structure. | LiNdBO₄ crystallizes in the monoclinic P2₁ space group. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li-O bond distances ranging from 1.92-2.19 Å. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd-O bond distances ranging from 2.36-2.68 Å. B is bonded i... | Li2 Nd2 B2 O8
1.0
6.7153980000000004 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.9009640000000001 0.0000000000000000
0.0000000000000000 1.8013779999999999 4.8627859999999998
Li Nd B O
2 2 2 8
direct
0.8163270000000000 0.5118400000000000 0.5380850000000000 Li
0.31632... |
Generate the POSCAR file for the given crystal structure. | Li₃Sb₂(PO₄)₃ crystallizes in the monoclinic P2/c space group. There are five inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are a spread of Li-O bond distances ranging from 2.02-2.12 Å. In the second Li¹⁺ site, Li¹⁺ is bonded in a distorted rectangula... | Li12 Sb8 P12 O48
1.0
9.3797730000000001 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.4952970000000008 0.0000000000000000
0.0000000000000000 2.0598519999999998 12.6702580000000005
Li Sb P O
12 8 12 48
direct
0.1833620000000000 0.7054340000000000 0.9454120000000000 Li
0... |
Generate the POSCAR file for the given crystal structure. | LiInSi₂O₆ is Esseneite structured and crystallizes in the monoclinic C2/c space group. Li¹⁺ is bonded in a rectangular see-saw-like geometry to four O²⁻ atoms. There are two shorter (2.02 Å) and two longer (2.07 Å) Li-O bond lengths. In³⁺ is bonded to six O²⁻ atoms to form InO₆ octahedra that share corners with six equ... | Li2 In2 Si4 O12
1.0
4.6095860000000002 4.9838399999999998 0.0000000000000000
-4.6095860000000002 4.9838399999999998 0.0000000000000000
0.0000000000000000 1.9414700000000000 5.0944630000000002
Li In Si O
2 2 4 12
direct
0.7574140000000000 0.2425860000000000 0.7500000000000000 Li
0.2... |
Generate the POSCAR file for the given crystal structure. | LiHSeO₃ crystallizes in the orthorhombic P2_12_12₁ space group. Li¹⁺ is bonded to four O²⁻ atoms to form corner-sharing LiO₄ tetrahedra. There are a spread of Li-O bond distances ranging from 1.96-2.05 Å. H¹⁺ is bonded in a distorted linear geometry to two O²⁻ atoms. There is one shorter (1.02 Å) and one longer (1.60 Å... | Li4 H4 Se4 O12
1.0
5.1551020000000003 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.3707190000000002 0.0000000000000000
0.0000000000000000 0.0000000000000000 11.3926079999999992
Li H Se O
4 4 4 12
direct
0.9939300000000000 0.9381900000000000 0.6680270000000000 Li
0.493... |
Generate the POSCAR file for the given crystal structure. | LiZnPO₄ crystallizes in the monoclinic Cc space group. There are eight inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to four O²⁻ atoms to form LiO₄ tetrahedra that share corners with four ZnO₄ tetrahedra and corners with four PO₄ tetrahedra. There are a spread of Li-O bond distances ranging from 1.96-... | Li16 Zn16 P16 O64
1.0
4.9436470000000003 8.7554700000000008 0.0000000000000000
-4.9436470000000003 8.7554700000000008 0.0000000000000000
0.0000000000000000 2.5217459999999998 16.2191510000000001
Li Zn P O
16 16 16 64
direct
0.6868120000000000 0.8597930000000000 0.4986650000000000 Li
... |
Generate the POSCAR file for the given crystal structure. | Li₂Sn(BO₃)₂ crystallizes in the monoclinic P2₁ space group. There are four inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to five O²⁻ atoms to form distorted LiO₅ trigonal bipyramids that share an edgeedge with one SnO₆ octahedra and an edgeedge with one SnO₅ trigonal bipyramid. There are a spread of... | Li8 Sn4 B8 O24
1.0
8.9813250000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.2236459999999996 0.0000000000000000
0.0000000000000000 0.5822180000000000 10.4690390000000004
Li Sn B O
8 4 8 24
direct
0.3432100000000000 0.0536210000000000 0.3899510000000000 Li
0.028... |
Generate the POSCAR file for the given crystal structure. | LiBi₃(O₂Br)₂ crystallizes in the orthorhombic Amm2 space group. Li¹⁺ is bonded in a distorted square co-planar geometry to four equivalent O²⁻ atoms. All Li-O bond lengths are 2.07 Å. There are three inequivalent Bi³⁺ sites. In the first Bi³⁺ site, Bi³⁺ is bonded in a 4-coordinate geometry to four equivalent O²⁻ and fo... | Li1 Bi3 Br2 O4
1.0
2.7847409999999999 -6.3682299999999996 0.0000000000000000
2.7847409999999999 6.3682299999999996 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.5765640000000003
Li Bi Br O
1 3 2 4
direct
0.7017050000000000 0.2982950000000000 0.5000000000000000 Li
0.156... |
Generate the POSCAR file for the given crystal structure. | LiSb(TeO₄)₃ crystallizes in the monoclinic P2 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 1.98-2.38 Å. Sb⁵⁺ is bonded to six O²⁻ atoms to form SbO₆ octahedra that share corners with two equivalent TeO₆ octahedra and edges with two equiv... | Li1 Sb1 Te3 O12
1.0
8.5028109999999995 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.9524429999999997 0.0000000000000000
0.0000000000000000 0.0433290000000000 5.2534310000000000
Li Sb Te O
1 1 3 12
direct
0.8010600000000000 0.5000000000000000 0.5000000000000000 Li
0.9... |
Generate the POSCAR file for the given crystal structure. | Li₂H₄(SO₄)₃ crystallizes in the orthorhombic Pccn space group. Li¹⁺ is bonded to four O²⁻ atoms to form LiO₄ tetrahedra that share corners with four SO₄ tetrahedra. There are a spread of Li-O bond distances ranging from 1.92-2.05 Å. There are two inequivalent H¹⁺ sites. In the first H¹⁺ site, H¹⁺ is bonded in a single-... | Li8 H16 S12 O48
1.0
5.4572570000000002 0.0000000000000000 0.0000000000000000
0.0000000000000000 11.0545570000000009 0.0000000000000000
0.0000000000000000 0.0000000000000000 17.7347339999999996
Li H S O
8 16 12 48
direct
0.2292060000000000 0.4827490000000000 0.5966990000000000 Li
0.2... |
Generate the POSCAR file for the given crystal structure. | LiBi₂(PO₄)₃ crystallizes in the monoclinic P2₁ space group. There are two inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded to four O²⁻ atoms to form LiO₄ trigonal pyramids that share corners with two BiO₆ octahedra, corners with four PO₄ tetrahedra, and an edgeedge with one BiO₆ octahedra. The corner-sh... | Li4 Bi8 P12 O48
1.0
9.3411740000000005 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.9397690000000001 0.0000000000000000
0.0000000000000000 0.1184700000000000 12.7815689999999993
Li Bi P O
4 8 12 48
direct
0.9976350000000000 0.8277500000000000 0.8978030000000000 Li
0.4... |
Generate the POSCAR file for the given crystal structure. | Rb₂LiBa₈(Sb₃O)₂ crystallizes in the triclinic P1 space group. There are two inequivalent Rb¹⁺ sites. In the first Rb¹⁺ site, Rb¹⁺ is bonded in a distorted octahedral geometry to three Sb²⁻ and three Sb³⁻ atoms. There are a spread of Rb-Sb bond distances ranging from 3.90-4.21 Å. There are a spread of Rb-Sb bond distanc... | Rb2 Ba8 Li1 Sb6 O2
1.0
8.3360959999999995 -0.0415840000000000 -3.8911929999999999
-1.9149719999999999 8.3020169999999993 -3.8144710000000002
-0.0762970000000000 0.0021220000000000 10.2978710000000007
Rb Ba Li Sb O
2 8 1 6 2
direct
0.0082270000000000 0.0020950000000000 0.0053150000000000 Rb... |
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