235 SiO_2 & Coesite (1 atm) & C2/c-C_{2h}^6 [unique b] #15 (aef^5) & L. Levien and C. T. Prewitt, Am. Min. 66, 324-33 (1981) O -6.9736060000 6.1530000000 -6.1554740000 O -6.7097617124 4.6036746000 -3.4803049996 O -6.7276344130 3.5404362000 -6.3124385870 Si -3.5385125044 4.2111132000 -5.8932508076 O -4.8946647124 -4.6036746000 -6.5580419996 O -6.9736060000 -6.1530000000 -6.1554740000 O -5.9366708804 -4.8977880000 -4.1450961916 Si -6.2537176516 -4.8128766000 -5.7159731564 Si -5.3536095044 -4.2111132000 -2.8155138076 O -1.3600647124 1.5493254000 -6.5580419996 O -3.4390060000 0.0000000000 -6.1554740000 O -5.2541030000 0.0000000000 -3.0777370000 O -4.3465545000 4.7698056000 -4.6166055000 O -6.1616515000 -4.7698056000 -1.5388685000 O -4.9902587124 1.5493254000 -0.4025679996 O -3.1751617124 -1.5493254000 -3.4803049996 O -2.4020708804 1.2552120000 -4.1450961916 O -6.2910381196 1.2552120000 -5.0881148084 O -5.0081314130 2.6125638000 -3.2347015870 O -3.6849775870 2.6125638000 -5.9985094130 O -3.1930344130 -2.6125638000 -6.3124385870 Si -2.7191176516 1.3401234000 -5.7159731564 Si -5.9739913484 1.3401234000 -3.5172378436 Si -4.1588943484 -1.3401234000 -6.5949748436 Si -1.8190095044 1.9418868000 -2.8155138076 Si -6.8740994956 1.9418868000 -6.4176971924 Si -0.0039125044 -1.9418868000 -5.8932508076 O -5.5179472876 -1.5493254000 -5.7529060004 O -6.8053557124 -1.5493254000 2.6751690004 O -6.0322648804 1.2552120000 2.0103778084 O -4.2171678804 -1.2552120000 -1.0673591916 O -5.5000745870 -2.6125638000 -2.9207724130 O -6.8232284130 -2.6125638000 -0.1569645870 Si -6.3493116516 1.3401234000 0.4395008436 Si -4.5342146516 -1.3401234000 -2.6382361564 Si -5.4492035044 1.9418868000 3.3399601924 Si -3.6341065044 -1.9418868000 0.2622231924 O 0.0955940000 6.1530000000 -6.1554740000 O -1.7195030000 6.1530000000 -3.0777370000 O -2.6270515000 1.3831944000 -1.5388685000 O 0.3594382876 4.6036746000 -3.4803049996 O 0.3415655870 3.5404362000 -6.3124385870 Si -0.6242943484 4.8128766000 -6.5949748436 Si 3.5306874956 4.2111132000 -5.8932508076 O -3.5346000000 6.1530000000 0.0000000000 O -5.3496970000 6.1530000000 3.0777370000 O -6.2572455000 1.3831944000 4.6166055000 O -1.9833472876 4.6036746000 -5.7529060004 O -3.2707557124 4.6036746000 2.6751690004 O -4.5715351196 4.8977880000 -2.0103778084 O -0.6825678804 4.8977880000 -1.0673591916 O -1.9654745870 3.5404362000 -2.9207724130 O -3.2886284130 3.5404362000 -0.1569645870 Si -4.2544883484 4.8128766000 -0.4395008436 Si -0.9996146516 4.8128766000 -2.6382361564 Si -5.1545964956 4.2111132000 -3.3399601924 Si -0.0995065044 4.2111132000 0.2622231924 O -5.6135412876 4.6036746000 0.4025679996 O -4.3127618804 4.8977880000 5.0881148084 O -5.5956685870 3.5404362000 3.2347015870 O -6.9188224130 3.5404362000 5.9985094130 Si -4.6298086516 4.8128766000 3.5172378436 Si -3.7297005044 4.2111132000 6.4176971924 O 2.1745352876 -4.6036746000 -6.5580419996 O 0.0955940000 -6.1530000000 -6.1554740000 O -1.7195030000 -6.1530000000 -3.0777370000 O -0.8119545000 -1.3831944000 -4.6166055000 O -1.4556587124 -4.6036746000 -0.4025679996 O 1.1325291196 -4.8977880000 -4.1450961916 O -2.7564381196 -4.8977880000 -5.0881148084 O -1.4735314130 -3.5404362000 -3.2347015870 O -0.1503775870 -3.5404362000 -5.9985094130 Si 0.8154823484 -4.8128766000 -5.7159731564 Si -2.4393913484 -4.8128766000 -3.5172378436 Si 1.7155904956 -4.2111132000 -2.8155138076 Si -3.3394994956 -4.2111132000 -6.4176971924 O -3.5346000000 -6.1530000000 0.0000000000 O -5.3496970000 -6.1530000000 3.0777370000 O -4.4421485000 -1.3831944000 1.5388685000 O -5.0858527124 -4.6036746000 5.7529060004 O -3.7984442876 -4.6036746000 -2.6751690004 O -2.4976648804 -4.8977880000 2.0103778084 O -6.3866321196 -4.8977880000 1.0673591916 O -5.1037254130 -3.5404362000 2.9207724130 O -3.7805715870 -3.5404362000 0.1569645870 Si -2.8147116516 -4.8128766000 0.4395008436 Si -6.0695853484 -4.8128766000 2.6382361564 Si -1.9146035044 -4.2111132000 3.3399601924 Si -6.9696934956 -4.2111132000 -0.2622231924 Si -6.4449056516 -4.8128766000 6.5949748436 O 5.7091352876 1.5493254000 -6.5580419996 O 3.6301940000 0.0000000000 -6.1554740000 O 1.8150970000 0.0000000000 -3.0777370000 O 2.7226455000 4.7698056000 -4.6166055000 O 0.9075485000 -4.7698056000 -1.5388685000 O 2.0789412876 1.5493254000 -0.4025679996 O 3.8940382876 -1.5493254000 -3.4803049996 O 4.6671291196 1.2552120000 -4.1450961916 O 0.7781618804 1.2552120000 -5.0881148084 O 2.0610685870 2.6125638000 -3.2347015870 O 3.3842224130 2.6125638000 -5.9985094130 O 3.8761655870 -2.6125638000 -6.3124385870 Si 4.3500823484 1.3401234000 -5.7159731564 Si 1.0952086516 1.3401234000 -3.5172378436 Si 2.9103056516 -1.3401234000 -6.5949748436 Si 5.2501904956 1.9418868000 -2.8155138076 Si 0.1951005044 1.9418868000 -6.4176971924 O 0.0000000000 0.0000000000 0.0000000000 O -1.8150970000 0.0000000000 3.0777370000 O -0.9075485000 4.7698056000 1.5388685000 O -2.7226455000 -4.7698056000 4.6166055000 O -1.5512527124 1.5493254000 5.7529060004 O -0.2638442876 1.5493254000 -2.6751690004 O 1.5512527124 -1.5493254000 -5.7529060004 O 0.2638442876 -1.5493254000 2.6751690004 O 1.0369351196 1.2552120000 2.0103778084 O -2.8520321196 1.2552120000 1.0673591916 O -1.0369351196 -1.2552120000 -2.0103778084 O 2.8520321196 -1.2552120000 -1.0673591916 O -1.5691254130 2.6125638000 2.9207724130 O -0.2459715870 2.6125638000 0.1569645870 O 1.5691254130 -2.6125638000 -2.9207724130 O 0.2459715870 -2.6125638000 -0.1569645870 Si 0.7198883484 1.3401234000 0.4395008436 Si -2.5349853484 1.3401234000 2.6382361564 Si -0.7198883484 -1.3401234000 -0.4395008436 Si 2.5349853484 -1.3401234000 -2.6382361564 Si 1.6199964956 1.9418868000 3.3399601924 Si -3.4350934956 1.9418868000 -0.2622231924 Si -1.6199964956 -1.9418868000 -3.3399601924 Si 3.4350934956 -1.9418868000 0.2622231924 O -3.6301940000 0.0000000000 6.1554740000 O -3.8940382876 1.5493254000 3.4803049996 O -2.0789412876 -1.5493254000 0.4025679996 O -4.6671291196 -1.2552120000 4.1450961916 O -0.7781618804 -1.2552120000 5.0881148084 O -3.8761655870 2.6125638000 6.3124385870 O -2.0610685870 -2.6125638000 3.2347015870 O -3.3842224130 -2.6125638000 5.9985094130 Si -2.9103056516 1.3401234000 6.5949748436 Si -4.3500823484 -1.3401234000 5.7159731564 Si -1.0952086516 -1.3401234000 3.5172378436 Si -5.2501904956 -1.9418868000 2.8155138076 Si -0.1951005044 -1.9418868000 6.4176971924 O -5.7091352876 -1.5493254000 6.5580419996 O 5.3496970000 6.1530000000 -3.0777370000 O 4.4421485000 1.3831944000 -1.5388685000 Si 6.4449056516 4.8128766000 -6.5949748436 O 3.5346000000 6.1530000000 0.0000000000 O 1.7195030000 6.1530000000 3.0777370000 O 0.8119545000 1.3831944000 4.6166055000 O 5.0858527124 4.6036746000 -5.7529060004 O 3.7984442876 4.6036746000 2.6751690004 O 2.4976648804 4.8977880000 -2.0103778084 O 6.3866321196 4.8977880000 -1.0673591916 O 5.1037254130 3.5404362000 -2.9207724130 O 3.7805715870 3.5404362000 -0.1569645870 Si 2.8147116516 4.8128766000 -0.4395008436 Si 6.0695853484 4.8128766000 -2.6382361564 Si 1.9146035044 4.2111132000 -3.3399601924 Si 6.9696934956 4.2111132000 0.2622231924 O -0.0955940000 6.1530000000 6.1554740000 O 1.4556587124 4.6036746000 0.4025679996 O -1.1325291196 4.8977880000 4.1450961916 O 2.7564381196 4.8977880000 5.0881148084 O 1.4735314130 3.5404362000 3.2347015870 O 0.1503775870 3.5404362000 5.9985094130 Si -0.8154823484 4.8128766000 5.7159731564 Si 2.4393913484 4.8128766000 3.5172378436 Si -1.7155904956 4.2111132000 2.8155138076 Si 3.3394994956 4.2111132000 6.4176971924 O -2.1745352876 4.6036746000 6.5580419996 O 5.3496970000 -6.1530000000 -3.0777370000 O 6.2572455000 -1.3831944000 -4.6166055000 O 5.6135412876 -4.6036746000 -0.4025679996 O 4.3127618804 -4.8977880000 -5.0881148084 O 5.5956685870 -3.5404362000 -3.2347015870 O 6.9188224130 -3.5404362000 -5.9985094130 Si 4.6298086516 -4.8128766000 -3.5172378436 Si 3.7297005044 -4.2111132000 -6.4176971924 O 3.5346000000 -6.1530000000 0.0000000000 O 1.7195030000 -6.1530000000 3.0777370000 O 2.6270515000 -1.3831944000 1.5388685000 O 1.9833472876 -4.6036746000 5.7529060004 O 3.2707557124 -4.6036746000 -2.6751690004 O 4.5715351196 -4.8977880000 2.0103778084 O 0.6825678804 -4.8977880000 1.0673591916 O 1.9654745870 -3.5404362000 2.9207724130 O 3.2886284130 -3.5404362000 0.1569645870 Si 4.2544883484 -4.8128766000 0.4395008436 Si 0.9996146516 -4.8128766000 2.6382361564 Si 5.1545964956 -4.2111132000 3.3399601924 Si 0.0995065044 -4.2111132000 -0.2622231924 O -0.0955940000 -6.1530000000 6.1554740000 O -0.3594382876 -4.6036746000 3.4803049996 O -0.3415655870 -3.5404362000 6.3124385870 Si 0.6242943484 -4.8128766000 6.5949748436 Si -3.5306874956 -4.2111132000 5.8932508076 O 5.2541030000 0.0000000000 3.0777370000 O 6.1616515000 4.7698056000 1.5388685000 O 4.3465545000 -4.7698056000 4.6166055000 O 5.5179472876 1.5493254000 5.7529060004 O 6.8053557124 1.5493254000 -2.6751690004 O 4.2171678804 1.2552120000 1.0673591916 O 6.0322648804 -1.2552120000 -2.0103778084 O 5.5000745870 2.6125638000 2.9207724130 O 6.8232284130 2.6125638000 0.1569645870 Si 4.5342146516 1.3401234000 2.6382361564 Si 6.3493116516 -1.3401234000 -0.4395008436 Si 3.6341065044 1.9418868000 -0.2622231924 Si 5.4492035044 -1.9418868000 -3.3399601924 O 3.4390060000 0.0000000000 6.1554740000 O 3.1751617124 1.5493254000 3.4803049996 O 4.9902587124 -1.5493254000 0.4025679996 O 2.4020708804 -1.2552120000 4.1450961916 O 6.2910381196 -1.2552120000 5.0881148084 O 3.1930344130 2.6125638000 6.3124385870 O 5.0081314130 -2.6125638000 3.2347015870 O 3.6849775870 -2.6125638000 5.9985094130 Si 4.1588943484 1.3401234000 6.5949748436 Si 2.7191176516 -1.3401234000 5.7159731564 Si 5.9739913484 -1.3401234000 3.5172378436 Si 0.0039125044 1.9418868000 5.8932508076 Si 1.8190095044 -1.9418868000 2.8155138076 Si 6.8740994956 -1.9418868000 6.4176971924 O 1.3600647124 -1.5493254000 6.5580419996 O 6.9736060000 6.1530000000 6.1554740000 O 5.9366708804 4.8977880000 4.1450961916 Si 6.2537176516 4.8128766000 5.7159731564 Si 5.3536095044 4.2111132000 2.8155138076 O 4.8946647124 4.6036746000 6.5580419996 O 6.9736060000 -6.1530000000 6.1554740000 O 6.7097617124 -4.6036746000 3.4803049996 O 6.7276344130 -3.5404362000 6.3124385870 Si 3.5385125044 -4.2111132000 5.8932508076 **************************************** Primitive Vectors: a(1) = 3.53460000 -6.15300000 0.00000000 a(2) = 3.53460000 6.15300000 0.00000000 a(3) = -3.63019400 0.00000000 6.15547400 Volume =267.74334516 Reciprocal Vectors: b(1) = 0.88881137 -0.51057901 0.52417697 b(2) = 0.88881137 0.51057901 0.52417697 b(3) = 0.00000000 0.00000000 1.02074760 24 atoms in the basis Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates O 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 O 0.00000000 0.00000000 0.50000000 -1.81509700 0.00000000 3.07773700 O -0.38760000 0.38760000 0.25000000 -0.90754850 4.76980560 1.53886850 O 0.38760000 -0.38760000 0.75000000 -2.72264550 -4.76980560 4.61660550 O 0.13460000 0.38640000 0.93460000 -1.55125271 1.54932540 5.75290600 O -0.38640000 -0.13460000 -0.43460000 -0.26384429 1.54932540 -2.67516900 O -0.13460000 -0.38640000 -0.93460000 1.55125271 -1.54932540 -5.75290600 O 0.38640000 0.13460000 0.43460000 0.26384429 -1.54932540 2.67516900 O 0.21240000 0.41640000 0.32660000 1.03693512 1.25521200 2.01037781 O -0.41640000 -0.21240000 0.17340000 -2.85203212 1.25521200 1.06735919 O -0.21240000 -0.41640000 -0.32660000 -1.03693512 -1.25521200 -2.01037781 O 0.41640000 0.21240000 -0.17340000 2.85203212 -1.25521200 -1.06735919 O -0.19060000 0.23400000 0.47450000 -1.56912541 2.61256380 2.92077241 O -0.23400000 0.19060000 0.02550000 -0.24597159 2.61256380 0.15696459 O 0.19060000 -0.23400000 -0.47450000 1.56912541 -2.61256380 -2.92077241 O 0.23400000 -0.19060000 -0.02550000 0.24597159 -2.61256380 -0.15696459 Si 0.02960000 0.24740000 0.07140000 0.71988835 1.34012340 0.43950084 Si -0.24740000 -0.02960000 0.42860000 -2.53498535 1.34012340 2.63823616 Si -0.02960000 -0.24740000 -0.07140000 -0.71988835 -1.34012340 -0.43950084 Si 0.24740000 0.02960000 -0.42860000 2.53498535 -1.34012340 -2.63823616 Si 0.35000000 0.66560000 0.54260000 1.61999650 1.94188680 3.33996019 Si -0.66560000 -0.35000000 -0.04260000 -3.43509350 1.94188680 -0.26222319 Si -0.35000000 -0.66560000 -0.54260000 -1.61999650 -1.94188680 -3.33996019 Si 0.66560000 0.35000000 0.04260000 3.43509350 -1.94188680 0.26222319