./initial.sci output for 1012: MoS2_BiOCl_test_opt
Status:
finished
#MD System 2.0
@Title MoS2_BiOCl_test.cif
@Columns AsymmetricAtom
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Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
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WyckoffPosition int -1
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@data
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16 {} {0 0.83332 0.14289} S30 1.0 30 1
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16 {} {0.25 0.83332 0.14289} S36 1.0 36 1
42 {} {0.625 0.91667 0.09461} Mo37 1.0 37 1
42 {} {0.5 0.66667 0.09461} Mo38 1.0 38 1
16 {} {0.625 0.58333 0.04632} S39 1.0 39 1
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16 {} {0.5 0.83332 0.14289} S42 1.0 42 1
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83 {} {0.91767 0.10564 0.31133} Bi13 1.0 61 1
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83 {} {0.08434 0.60564 0.38906} Bi20 1.0 68 1
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17 {} {0.251 0.43897 0.4312} Cl22 1.0 70 1
8 {} {0.25099 0.60564 0.35021} O23 1.0 71 1
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8 {} {0.58435 0.60564 0.35021} O29 1.0 77 1
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83 {} {0.91767 0.43897 0.31133} Bi31 1.0 79 1
83 {} {0.751 0.60564 0.38906} Bi32 1.0 80 1
17 {} {0.75101 0.60846 0.25207} Cl33 1.0 81 1
17 {} {0.91767 0.43897 0.4312} Cl34 1.0 82 1
8 {} {0.91767 0.60564 0.35021} O35 1.0 83 1
8 {} {0.75099 0.43896 0.35021} O36 1.0 84 1
83 {} {0.251 0.77231 0.31133} Bi37 1.0 85 1
83 {} {0.08434 0.93897 0.38906} Bi38 1.0 86 1
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8 {} {0.08435 0.77232 0.35021} O42 1.0 90 1
83 {} {0.58434 0.77231 0.31133} Bi43 1.0 91 1
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8 {} {0.75099 0.77232 0.35021} O54 1.0 102 1
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@data
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@data
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