Comparison of Structures of Crystalline Solids Predicted using PM6 with X-Ray (Home)

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139 Indium arsenide (InAs)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density
                                     X-Ray:     6.06   6.06   6.06  90.00  90.00  90.00     27.8   5.670
                                       PM6:     5.97   5.97   5.97  90.00  90.00  90.00     26.6   5.927
                 X-Ray                               PM6
 
  X-Ray data set:
 GRADIENTS 1SCF MERS=(4,4,4) BCC SYMMETRY
 Indium arsenide (InAs)
  H=-14.0 hr=crc05
 In              0.00000000 +0    0.0000000 +0    0.0000000 +0                  0.0000
 As              2.62300000 +1    0.0000000 +0    0.0000000 +0    1    0    0   0.0000
 In              7.86900000 +0   38.9424410 +0    0.0000000 +0    2    1    0   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0    3    2    1   0.0000
 In              5.02266300 +0   58.5178460 +0  -30.0000000 +0    4    3    1   0.0000
 As              2.62300000 +0   58.5178460 +0  180.0000000 +0    5    4    3   0.0000
 In              7.86900000 +0   38.9424410 +0  120.0000000 +0    6    5    1   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0    7    6    5   0.0000
 In              8.95925100 +0   95.6004090 +0  -73.8978860 +0    8    7    3   0.0000
 As              2.62300000 +0   95.6004090 +0  180.0000000 +0    9    8    7   0.0000
 In              7.86900000 +0   38.9424410 +0   30.0000000 +0   10    9    5   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0   11   10    9   0.0000
 In              5.02266300 +0   58.5178460 +0  -90.0000000 +0   12   11    5   0.0000
 As              2.62300000 +0   58.5178460 +0  180.0000000 +0   13   12   11   0.0000
 In              7.86900000 +0   38.9424410 +0  120.0000000 +0   14   13    9   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0   15   14   13   0.0000
 In              9.93051800 +0  116.1182670 +0   13.8978860 +0   16   15   11   0.0000
 As              2.62300000 +0  116.1182670 +0  180.0000000 +0   17   16   15   0.0000
 In              7.86900000 +0   38.9424410 +0  -90.0000000 +0   18   17    5   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0   19   18   17   0.0000
 In              8.95925100 +0   95.6004090 +0   46.1021140 +0   20   19    3   0.0000
 As              2.62300000 +0   95.6004090 +0  180.0000000 +0   21   20   19   0.0000
 In              7.86900000 +0   38.9424410 +0  -90.0000000 +0   22   21    9   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0   23   22   21   0.0000
 In              5.02266300 +0   58.5178460 +0   30.0000000 +0   24   23    5   0.0000
 As              2.62300000 +0   58.5178460 +0  180.0000000 +0   25   24   23   0.0000
 In              7.86900000 +0   38.9424410 +0 -120.0000000 +0   26   25    9   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0   27   26   25   0.0000
 In              8.95925100 +0   95.6004090 +0   46.1021140 +0   28   27   11   0.0000
 As              2.62300000 +0   95.6004090 +0  180.0000000 +0   29   28   27   0.0000
 In              7.86900000 +0   38.9424410 +0   30.0000000 +0   30   29   25   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0   31   30   29   0.0000
 In              9.93051800 +0  116.1182670 +0  133.8978860 +0   32   31   13   0.0000
 As              2.62300000 +0  116.1182670 +0  180.0000000 +0   33   32   31   0.0000
 In              7.86900000 +0   38.9424410 +0  -90.0000000 +0   34   33   21   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0   35   34   33   0.0000
 In              5.02266300 +0   58.5178460 +0   60.0000000 +0   36   35   23   0.0000
 As              2.62300000 +0   58.5178460 +0  180.0000000 +0   37   36   35   0.0000
 In              7.86900000 +0   38.9424410 +0  -90.0000000 +0   38   37   25   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0   39   38   37   0.0000
 In              8.95925100 +0   95.6004090 +0   76.1021140 +0   40   39   27   0.0000
 As              2.62300000 +0   95.6004090 +0  -28.2724940 +0   41   40   19   0.0000
 In              7.86900000 +0   38.9424410 +0  -90.0000000 +0   42   41   29   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0   43   42   41   0.0000
 In              5.02266300 +0   58.5178460 +0  -90.0000000 +0   44   43   37   0.0000
 As              2.62300000 +0   58.5178460 +0  180.0000000 +0   45   44   43   0.0000
 In              7.86900000 +0   38.9424410 +0   30.0000000 +0   46   45   43   0.0000
 As              2.62300000 +0   38.9424410 +0    0.0000000 +0   47   46   25   0.0000
 In              9.93051800 +0  116.1182670 +0  133.8978860 +0   48   47   31   0.0000
 As              2.62300000 +0  116.1182670 +0   65.4161090 +0   49   48   27   0.0000
 In              7.86900000 +0   38.9424410 +0 -120.0000000 +0   50   49   33   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0   51   50   49   0.0000
 In              8.95925100 +0   95.6004090 +0   76.1021140 +0   52   51   39   0.0000
 As              2.62300000 +0   95.6004090 +0  180.0000000 +0   53   52   51   0.0000
 In              7.86900000 +0   38.9424410 +0  -90.0000000 +0   54   53   41   0.0000
 As              2.62300000 +0   38.9424410 +0  180.0000000 +0   55   54   53   0.0000
 In              5.02266300 +0   58.5178460 +0   60.0000000 +0   56   55   43   0.0000
 As              2.62300000 +0   58.5178460 +0  -33.5573100 +0   57   56   37   0.0000
 In              7.86900000 +0   38.9424410 +0  -90.0000000 +0   58   57   45   0.0000
 As              2.62300000 +0   38.9424410 +0    0.0000000 +0   59   58   37   0.0000
 In              8.95925100 +0   95.6004090 +0  -73.8978860 +0   60   59   55   0.0000
 As              2.62300000 +0   95.6004090 +0  180.0000000 +0   61   60   59   0.0000
 In              7.86900000 +0   38.9424410 +0   30.0000000 +0   62   61   57   0.0000
 As              2.62300000 +0   38.9424410 +0    0.0000000 +0   63   62   41   0.0000
 XX              4.28334100 +0  122.9789620 +0 -143.4132240 +0    7    6    5
 XX              4.28334100 +0  103.8302250 +0  -88.6167320 +0   29   28   27
 XX              4.28334100 +0   76.1697750 +0   91.3832680 +0   53   52   51
 Tv             12.11511800 +0    0.0000000 +0    0.0000000 +0    1   65    2
 Tv             12.11511800 +0    0.0000000 +0    0.0000000 +0    1   66    2
 Tv             12.11511800 +0    0.0000000 +0    0.0000000 +0    1   67    2
 
  Optimized PM6 data set:
GRADIENTS MERS=(4,4,4) BCC SYMMETRY
 Indium arsenide (InAs)
  H=-14.0 hr=crc05 In-As = 2.623
 In         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
 As         2.58449172 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
 In         7.75347517 +0   38.9424410 +0    0.0000000 +0    2    1    0       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0    3    2    1       0.0000
 In         4.94892487 +0   58.5178460 +0  -30.0000000 +0    4    3    1       0.0000
 As         2.58449172 +0   58.5178460 +0  180.0000000 +0    5    4    3       0.0000
 In         7.75347517 +0   38.9424410 +0  120.0000000 +0    6    5    1       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0    7    6    5       0.0000
 In         8.82771981 +0   95.6004090 +0  -73.8978860 +0    8    7    3       0.0000
 As         2.58449172 +0   95.6004090 +0  180.0000000 +0    9    8    7       0.0000
 In         7.75347517 +0   38.9424410 +0   30.0000000 +0   10    9    5       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0   11   10    9       0.0000
 In         4.94892487 +0   58.5178460 +0  -90.0000000 +0   12   11    5       0.0000
 As         2.58449172 +0   58.5178460 +0  180.0000000 +0   13   12   11       0.0000
 In         7.75347517 +0   38.9424410 +0  120.0000000 +0   14   13    9       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0   15   14   13       0.0000
 In         9.78472774 +0  116.1182670 +0   13.8978860 +0   16   15   11       0.0000
 As         2.58449172 +0  116.1182670 +0  180.0000000 +0   17   16   15       0.0000
 In         7.75347517 +0   38.9424410 +0  -90.0000000 +0   18   17    5       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0   19   18   17       0.0000
 In         8.82771981 +0   95.6004090 +0   46.1021140 +0   20   19    3       0.0000
 As         2.58449172 +0   95.6004090 +0  180.0000000 +0   21   20   19       0.0000
 In         7.75347517 +0   38.9424410 +0  -90.0000000 +0   22   21    9       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0   23   22   21       0.0000
 In         4.94892487 +0   58.5178460 +0   30.0000000 +0   24   23    5       0.0000
 As         2.58449172 +0   58.5178460 +0  180.0000000 +0   25   24   23       0.0000
 In         7.75347517 +0   38.9424410 +0 -120.0000000 +0   26   25    9       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0   27   26   25       0.0000
 In         8.82771981 +0   95.6004090 +0   46.1021140 +0   28   27   11       0.0000
 As         2.58449172 +0   95.6004090 +0  180.0000000 +0   29   28   27       0.0000
 In         7.75347517 +0   38.9424410 +0   30.0000000 +0   30   29   25       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0   31   30   29       0.0000
 In         9.78472774 +0  116.1182670 +0  133.8978860 +0   32   31   13       0.0000
 As         2.58449172 +0  116.1182670 +0  180.0000000 +0   33   32   31       0.0000
 In         7.75347517 +0   38.9424410 +0  -90.0000000 +0   34   33   21       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0   35   34   33       0.0000
 In         4.94892487 +0   58.5178460 +0   60.0000000 +0   36   35   23       0.0000
 As         2.58449172 +0   58.5178460 +0  180.0000000 +0   37   36   35       0.0000
 In         7.75347517 +0   38.9424410 +0  -90.0000000 +0   38   37   25       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0   39   38   37       0.0000
 In         8.82771981 +0   95.6004090 +0   76.1021140 +0   40   39   27       0.0000
 As         2.58449172 +0   95.6004090 +0  -28.2724940 +0   41   40   19       0.0000
 In         7.75347517 +0   38.9424410 +0  -90.0000000 +0   42   41   29       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0   43   42   41       0.0000
 In         4.94892487 +0   58.5178460 +0  -90.0000000 +0   44   43   37       0.0000
 As         2.58449172 +0   58.5178460 +0  180.0000000 +0   45   44   43       0.0000
 In         7.75347517 +0   38.9424410 +0   30.0000000 +0   46   45   43       0.0000
 As         2.58449172 +0   38.9424410 +0    0.0000000 +0   47   46   25       0.0000
 In         9.78472774 +0  116.1182670 +0  133.8978860 +0   48   47   31       0.0000
 As         2.58449172 +0  116.1182670 +0   65.4161090 +0   49   48   27       0.0000
 In         7.75347517 +0   38.9424410 +0 -120.0000000 +0   50   49   33       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0   51   50   49       0.0000
 In         8.82771981 +0   95.6004090 +0   76.1021140 +0   52   51   39       0.0000
 As         2.58449172 +0   95.6004090 +0  180.0000000 +0   53   52   51       0.0000
 In         7.75347517 +0   38.9424410 +0  -90.0000000 +0   54   53   41       0.0000
 As         2.58449172 +0   38.9424410 +0  180.0000000 +0   55   54   53       0.0000
 In         4.94892487 +0   58.5178460 +0   60.0000000 +0   56   55   43       0.0000
 As         2.58449172 +0   58.5178460 +0  -33.5573100 +0   57   56   37       0.0000
 In         7.75347517 +0   38.9424410 +0  -90.0000000 +0   58   57   45       0.0000
 As         2.58449172 +0   38.9424410 +0    0.0000000 +0   59   58   37       0.0000
 In         8.82771981 +0   95.6004090 +0  -73.8978860 +0   60   59   55       0.0000
 As         2.58449172 +0   95.6004090 +0  180.0000000 +0   61   60   59       0.0000
 In         7.75347517 +0   38.9424410 +0   30.0000000 +0   62   61   57       0.0000
 As         2.58449172 +0   38.9424410 +0    0.0000000 +0   63   62   41       0.0000
 XX         4.22045731 +0  122.9789620 +0 -143.4132240 +0    7    6    5
 XX         4.22045731 +0  103.8302250 +0  -88.6167320 +0   29   28   27
 XX         4.22045731 +0   76.1697750 +0   91.3832680 +0   53   52   51
 Tv        11.93725594 +0    0.0000000 +0    0.0000000 +0    1   65    2
 Tv        11.93725594 +0    0.0000000 +0    0.0000000 +0    1   66    2
 Tv        11.93725594 +0    0.0000000 +0    0.0000000 +0    1   67    2