####################################################### #CASTEP cell file: dirs/9586/fe1n4c66-li2s.cell #Created using the Atomic Simulation Environment (ASE)# ####################################################### %BLOCK LATTICE_CART 12.7825349790 -7.3800000110 0.0000000000 12.7825349790 7.3800000110 0.0000000000 0.0000000000 0.0000000000 18.0000000269 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_ABS Li 9.5350218300 -1.6136142300 2.3000000000 Li 11.6845968900 1.9937750100 1.9211791700 S 11.0244983100 -0.0156442100 2.5460789500 C 0.0253573600 -0.0216131400 -0.0000000000 C 2.1602968900 1.2116296400 0.0000000000 C 4.2872709200 2.4591008400 -0.0000000000 C 6.4104991800 3.7124356300 0.0000000000 C 8.5457039900 4.9438989700 0.0000000000 C 10.6786664300 6.1468051500 0.0000000000 C 2.1411666400 -1.2579937200 0.0000000000 C 4.2703944800 -0.0066192500 0.0000000000 C 6.3852356200 1.2538167100 0.0000000000 C 8.5045773400 2.4883571200 0.0000000000 C 10.6516610000 3.6593477700 -0.0000000000 C 12.7918625800 4.8709418100 -0.0000000000 C 4.2697914800 -2.4721477200 0.0000000000 C 6.3936387700 -1.2147539700 0.0000000000 C 8.4800112800 0.0399811100 0.0000000000 C 12.7505992600 2.3581092900 -0.0000000000 C 14.9061150400 3.6502574500 -0.0000000000 C 6.4353963700 -3.6595440000 0.0000000000 C 8.5791310600 -2.3526652500 -0.0000000000 C 14.9270307000 1.1909969000 -0.0000000000 C 17.0676729900 2.4581220700 0.0000000000 C 8.5933190600 -4.8425299700 0.0000000000 C 10.7567648400 -3.6099081600 -0.0000000000 C 12.8784979300 -2.4994001000 -0.0000000000 C 14.9865243800 -1.2539553100 -0.0000000000 C 17.0924331000 0.0094576400 0.0000000000 C 19.2279391500 1.2645589600 0.0000000000 C 10.6967860000 -6.1198479800 0.0000000000 C 12.8349488900 -4.9336110800 -0.0000000000 C 14.9770366000 -3.7066513700 -0.0000000000 C 17.0935979500 -2.4554325800 0.0000000000 C 19.2145928700 -1.2059462800 -0.0000000000 C 21.3474168600 0.0408926000 0.0000000000 C 0.7418380800 1.2093259300 0.0000000000 C 2.8770859800 2.4408165100 0.0000000000 C 5.0003301500 3.6941726600 0.0000000000 C 7.1272527400 4.9416296600 0.0000000000 C 9.2621672500 6.1748396600 -0.0000000000 C 11.3913918200 7.3864178500 0.0000000000 C 2.8554896500 -0.0207785400 -0.0000000000 C 4.9765371300 1.2287136700 0.0000000000 C 7.0930945900 2.4798901500 0.0000000000 C 9.2351431100 3.7068298700 0.0000000000 C 11.3732757300 4.8930602400 -0.0000000000 C 13.5051716400 6.1123491200 -0.0000000000 C 4.9775982600 -1.2361961000 0.0000000000 C 7.0835782600 0.0271571000 0.0000000000 C 9.1915859800 1.2725007300 0.0000000000 C 11.3132618800 2.3829954000 -0.0000000000 C 13.4766657900 3.6157292000 -0.0000000000 C 15.6245789800 4.8886887800 0.0000000000 C 7.1429762700 -2.4177768400 0.0000000000 C 13.4908784300 1.1257774600 -0.0000000000 C 15.6345957400 2.4328009900 -0.0000000000 C 17.7848536800 3.6951521700 0.0000000000 C 9.3194145700 -3.5849686500 -0.0000000000 C 13.5900931100 -1.2668898200 -0.0000000000 C 15.6763935800 -0.0120075100 -0.0000000000 C 17.8001961100 1.2454100300 0.0000000000 C 19.9463950900 2.5029767300 0.0000000000 C 11.4184309000 -4.8861846200 -0.0000000000 C 13.5655469400 -3.7151701000 -0.0000000000 C 15.6849090600 -2.4805790600 0.0000000000 C 17.7996974300 -1.2200901100 0.0000000000 C 19.9288817700 0.0312619000 0.0000000000 C 22.0607166600 1.2822904300 0.0000000000 N 10.5670980700 1.2172109500 0.0000000000 N 12.8545359800 -0.1033309100 0.3000000000 N 9.2155806700 -1.1236649800 0.0000000000 N 11.5029759000 -2.4442239700 0.3000000000 Fe 11.0350218300 -0.6136142300 0.5000000000 SPIN=4.0 %ENDBLOCK POSITIONS_ABS KPOINTS_MP_GRID 3 3 1 FIX_ALL_CELL : TRUE FIX_ALL_IONS : FALSE