1503 Indium arsenide (InAs)

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Related binary compounds: Aluminum phosphide (AlP), Aluminum arsenide (AlAs), Aluminum antimonide (AlSb), Zinc sulfide (ZnS), Gallium arsenide (GaAs), Germanium telluride (GeTe) (cubic), Cadmium telluride (CdTe) Indium arsenide (InAs), Tin selenide (SnSe), Mercury telluride (HgTe), Lead selenide (PbSe), Lead telluride (PbTe)
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     6.06   6.06   6.06  90.00  90.00  90.00     27.78  5.670         -232.9 calc'd using PM7
                                       PM7:     6.14   6.15   6.15  90.03  89.94  90.01     29.07  5.420          -13.5 calc'd using PM7 (ref:   -14.0)
                                       PM6:     5.97   5.97   5.97  90.00  90.00  90.00     26.58  5.927          -17.6 calc'd using PM6
                                  X-Ray                                             PM7                                            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     0     0
 As     2.62300000 +1    0.0000000 +0    0.0000000 +0     1     0     0
 In     7.86900000 +0   38.9424410 +0    0.0000000 +0     2     1     0
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0     3     2     1
 In     5.02266261 +0   58.5178460 +0  -30.0000000 +0     4     3     1
 As     2.62300000 +0   58.5178460 +0  180.0000000 +0     5     4     3
 In     7.86900000 +0   38.9424410 +0  120.0000000 +0     6     5     1
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0     7     6     5
 In     8.95925062 +0   95.6004090 +0  -73.8978860 +0     8     7     3
 As     2.62300000 +0   95.6004090 +0  180.0000000 +0     9     8     7
 In     7.86900000 +0   38.9424410 +0   30.0000000 +0    10     9     5
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    11    10     9
 In     5.02266261 +0   58.5178460 +0  -90.0000000 +0    12    11     5
 As     2.62300000 +0   58.5178460 +0  180.0000000 +0    13    12    11
 In     7.86900000 +0   38.9424410 +0  120.0000000 +0    14    13     9
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    15    14    13
 In     9.93051773 +0  116.1182670 +0   13.8978860 +0    16    15    11
 As     2.62300000 +0  116.1182670 +0  180.0000000 +0    17    16    15
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    18    17     5
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    19    18    17
 In     8.95925062 +0   95.6004090 +0   46.1021140 +0    20    19     3
 As     2.62300000 +0   95.6004090 +0  180.0000000 +0    21    20    19
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    22    21     9
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    23    22    21
 In     5.02266261 +0   58.5178460 +0   30.0000000 +0    24    23     5
 As     2.62300000 +0   58.5178460 +0  180.0000000 +0    25    24    23
 In     7.86900000 +0   38.9424410 +0 -120.0000000 +0    26    25     9
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    27    26    25
 In     8.95925062 +0   95.6004090 +0   46.1021140 +0    28    27    11
 As     2.62300000 +0   95.6004090 +0  180.0000000 +0    29    28    27
 In     7.86900000 +0   38.9424410 +0   30.0000000 +0    30    29    25
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    31    30    29
 In     9.93051773 +0  116.1182670 +0  133.8978860 +0    32    31    13
 As     2.62300000 +0  116.1182670 +0  180.0000000 +0    33    32    31
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    34    33    21
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    35    34    33
 In     5.02266261 +0   58.5178460 +0   60.0000000 +0    36    35    23
 As     2.62300000 +0   58.5178460 +0  180.0000000 +0    37    36    35
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    38    37    25
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    39    38    37
 In     8.95925062 +0   95.6004090 +0   76.1021140 +0    40    39    27
 As     2.62300000 +0   95.6004090 +0  -28.2724940 +0    41    40    19
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    42    41    29
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    43    42    41
 In     5.02266261 +0   58.5178460 +0  -90.0000000 +0    44    43    37
 As     2.62300000 +0   58.5178460 +0  180.0000000 +0    45    44    43
 In     7.86900000 +0   38.9424410 +0   30.0000000 +0    46    45    43
 As     2.62300000 +0   38.9424410 +0    0.0000000 +0    47    46    25
 In     9.93051773 +0  116.1182670 +0  133.8978860 +0    48    47    31
 As     2.62300000 +0  116.1182670 +0   65.4161090 +0    49    48    27
 In     7.86900000 +0   38.9424410 +0 -120.0000000 +0    50    49    33
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    51    50    49
 In     8.95925062 +0   95.6004090 +0   76.1021140 +0    52    51    39
 As     2.62300000 +0   95.6004090 +0  180.0000000 +0    53    52    51
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    54    53    41
 As     2.62300000 +0   38.9424410 +0  180.0000000 +0    55    54    53
 In     5.02266261 +0   58.5178460 +0   60.0000000 +0    56    55    43
 As     2.62300000 +0   58.5178460 +0  -33.5573100 +0    57    56    37
 In     7.86900000 +0   38.9424410 +0  -90.0000000 +0    58    57    45
 As     2.62300000 +0   38.9424410 +0    0.0000000 +0    59    58    37
 In     8.95925062 +0   95.6004090 +0  -73.8978860 +0    60    59    55
 As     2.62300000 +0   95.6004090 +0  180.0000000 +0    61    60    59
 In     7.86900000 +0   38.9424410 +0   30.0000000 +0    62    61    57
 As     2.62300000 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     4.28334106 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     4.28334106 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     4.28334106 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv    12.11511805 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv    12.11511805 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv    12.11511805 +0    0.0000000 +0    0.0000000 +0     1    67     2
 

  Optimized PM7 data set:
 MERS=(4,4,4) BCC OPT GNORM=4
 Indium arsenide (InAs)
  H=-14.0 hr=crc05
 In     0.12592715 +1  -0.01650810 +1   0.02204346 +1
 As     2.79489129 +1  -0.02176911 +1   0.02936242 +1
 In    -3.42812963 +1   5.02045680 +1   0.02207849 +1
 As    -0.76039879 +1   5.01428314 +1   0.02821270 +1
 In    -3.43704819 +1   1.24308642 +1   2.19434550 +1
 As    -0.76617763 +1   1.23723520 +1   2.20240714 +1
 In    -6.98929145 +1   6.27793851 +1   2.19449230 +1
 As    -4.32152207 +1   6.27285605 +1   2.20293585 +1
 In    -3.44456261 +1  -2.53380400 +1   4.36820253 +1
 As    -0.77575135 +1  -2.53929741 +1   4.37621344 +1
 In    -6.99780819 +1   2.49949538 +1   4.36541173 +1
 As    -4.32876157 +1   2.49673721 +1   4.37597668 +1
 In    -7.00470685 +1  -1.27495619 +1   6.54029992 +1
 As    -4.33534511 +1  -1.28000150 +1   6.54991579 +1
 In   -10.55814597 +1   3.76083256 +1   6.53640423 +1
 As    -7.88932728 +1   3.75464963 +1   6.54489186 +1
 In    -3.43027629 +1   1.25158700 +1  -2.16514028 +1
 As    -0.76194233 +1   1.24589639 +1  -2.15720734 +1
 In    -6.98290830 +1   6.28851189 +1  -2.16589523 +1
 As    -4.31359167 +1   6.28138599 +1  -2.15838460 +1
 In    -3.43828641 +1  -2.52481727 +1   0.00698874 +1
 As    -0.76927182 +1  -2.52919075 +1   0.01461316 +1
 In    -6.99289346 +1   2.51093257 +1   0.00622016 +1
 As    -4.32352617 +1   2.50564298 +1   0.01474533 +1
 In    -6.99972060 +1  -1.26496466 +1   2.17930173 +1
 As    -4.32992456 +1  -1.27048663 +1   2.18783557 +1
 In   -10.55211255 +1   3.76835016 +1   2.17861422 +1
 As    -7.88405284 +1   3.76443451 +1   2.18708998 +1
 In    -7.00797069 +1  -5.04241408 +1   4.35179802 +1
 As    -4.33983367 +1  -5.04671232 +1   4.35799203 +1
 In   -10.56166482 +1  -0.00870207 +1   4.35153143 +1
 As    -7.89053507 +1  -0.01361914 +1   4.35984321 +1
 In    -3.43416194 +1  -2.51525530 +1  -4.35361628 +1
 As    -0.76639058 +1  -2.52034385 +1  -4.34529171 +1
 In    -6.98735419 +1   2.51858477 +1  -4.35530444 +1
 As    -4.31804192 +1   2.51475043 +1  -4.34576559 +1
 In    -6.99562329 +1  -1.25644768 +1  -2.18229817 +1
 As    -4.32633416 +1  -1.26153156 +1  -2.17270016 +1
 In   -10.54712469 +1   3.77936640 +1  -2.18253438 +1
 As    -7.87803213 +1   3.77257763 +1  -2.17518733 +1
 In    -7.00127456 +1  -5.03196273 +1  -0.00872683 +1
 As    -4.33358757 +1  -5.03805679 +1  -0.00123736 +1
 In   -10.55482095 +1   0.00300206 +1  -0.00899987 +1
 As    -7.88521473 +1  -0.00224364 +1  -0.00150484 +1
 In   -10.56247380 +1  -3.77389803 +1   2.16336510 +1
 As    -7.89413800 +1  -3.77924228 +1   2.17139554 +1
 In   -14.11658212 +1   1.25964426 +1   2.16336067 +1
 As   -11.44750445 +1   1.25577826 +1   2.17203362 +1
 In    -6.98938717 +1  -1.24742552 +1  -6.54437006 +1
 As    -4.31872230 +1  -1.25082783 +1  -6.53448766 +1
 In   -10.54106833 +1   3.78762312 +1  -6.54297062 +1
 As    -7.87187373 +1   3.78210281 +1  -6.53636189 +1
 In    -6.99656294 +1  -5.02342820 +1  -4.36980177 +1
 As    -4.32907439 +1  -5.02811558 +1  -4.36276416 +1
 In   -10.54991289 +1   0.01145209 +1  -4.37012889 +1
 As    -7.88050819 +1   0.00545784 +1  -4.36238573 +1
 In   -10.55587913 +1  -3.76413331 +1  -2.19537087 +1
 As    -7.88837346 +1  -3.76998344 +1  -2.18961766 +1
 In   -14.10880536 +1   1.27028520 +1  -2.19678122 +1
 As   -11.44069784 +1   1.26554227 +1  -2.19049757 +1
 In   -10.56564302 +1  -7.54327082 +1  -0.02267332 +1
 As    -7.89523627 +1  -7.54579896 +1  -0.01656332 +1
 In   -14.11971911 +1  -2.50720020 +1  -0.02705091 +1
 As   -11.44914841 +1  -2.51002293 +1  -0.01699380 +1
 Tv    -7.08267854 +1  10.04448288 +1   0.00084256 +1 
 Tv    -7.12601745 +1  -5.02693280 +1   8.67612616 +1 
 Tv    -7.09588924 +1  -4.98629217 +1  -8.72713964 +1 
 

  Optimized PM6 data set:
GRADIENTS MERS=(4,4,4) BCC SYMMETRY GNORM=4 PM6
 Indium arsenide (InAs)
  H=-14.0 hr=crc05 In-As = 2.623
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 As     2.58449284 +1    0.0000000 +0    0.0000000 +0     1     0     0
 In     7.75347853 +0   38.9424410 +0    0.0000000 +0     2     1     0
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0     3     2     1
 In     4.94892702 +0   58.5178460 +0  -30.0000000 +0     4     3     1
 As     2.58449284 +0   58.5178460 +0  180.0000000 +0     5     4     3
 In     7.75347853 +0   38.9424410 +0  120.0000000 +0     6     5     1
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0     7     6     5
 In     8.82772364 +0   95.6004090 +0  -73.8978860 +0     8     7     3
 As     2.58449284 +0   95.6004090 +0  180.0000000 +0     9     8     7
 In     7.75347853 +0   38.9424410 +0   30.0000000 +0    10     9     5
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0    11    10     9
 In     4.94892702 +0   58.5178460 +0  -90.0000000 +0    12    11     5
 As     2.58449284 +0   58.5178460 +0  180.0000000 +0    13    12    11
 In     7.75347853 +0   38.9424410 +0  120.0000000 +0    14    13     9
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0    15    14    13
 In     9.78473198 +0  116.1182670 +0   13.8978860 +0    16    15    11
 As     2.58449284 +0  116.1182670 +0  180.0000000 +0    17    16    15
 In     7.75347853 +0   38.9424410 +0  -90.0000000 +0    18    17     5
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0    19    18    17
 In     8.82772364 +0   95.6004090 +0   46.1021140 +0    20    19     3
 As     2.58449284 +0   95.6004090 +0  180.0000000 +0    21    20    19
 In     7.75347853 +0   38.9424410 +0  -90.0000000 +0    22    21     9
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0    23    22    21
 In     4.94892702 +0   58.5178460 +0   30.0000000 +0    24    23     5
 As     2.58449284 +0   58.5178460 +0  180.0000000 +0    25    24    23
 In     7.75347853 +0   38.9424410 +0 -120.0000000 +0    26    25     9
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0    27    26    25
 In     8.82772364 +0   95.6004090 +0   46.1021140 +0    28    27    11
 As     2.58449284 +0   95.6004090 +0  180.0000000 +0    29    28    27
 In     7.75347853 +0   38.9424410 +0   30.0000000 +0    30    29    25
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0    31    30    29
 In     9.78473198 +0  116.1182670 +0  133.8978860 +0    32    31    13
 As     2.58449284 +0  116.1182670 +0  180.0000000 +0    33    32    31
 In     7.75347853 +0   38.9424410 +0  -90.0000000 +0    34    33    21
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0    35    34    33
 In     4.94892702 +0   58.5178460 +0   60.0000000 +0    36    35    23
 As     2.58449284 +0   58.5178460 +0  180.0000000 +0    37    36    35
 In     7.75347853 +0   38.9424410 +0  -90.0000000 +0    38    37    25
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0    39    38    37
 In     8.82772364 +0   95.6004090 +0   76.1021140 +0    40    39    27
 As     2.58449284 +0   95.6004090 +0  -28.2724940 +0    41    40    19
 In     7.75347853 +0   38.9424410 +0  -90.0000000 +0    42    41    29
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0    43    42    41
 In     4.94892702 +0   58.5178460 +0  -90.0000000 +0    44    43    37
 As     2.58449284 +0   58.5178460 +0  180.0000000 +0    45    44    43
 In     7.75347853 +0   38.9424410 +0   30.0000000 +0    46    45    43
 As     2.58449284 +0   38.9424410 +0    0.0000000 +0    47    46    25
 In     9.78473198 +0  116.1182670 +0  133.8978860 +0    48    47    31
 As     2.58449284 +0  116.1182670 +0   65.4161090 +0    49    48    27
 In     7.75347853 +0   38.9424410 +0 -120.0000000 +0    50    49    33
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0    51    50    49
 In     8.82772364 +0   95.6004090 +0   76.1021140 +0    52    51    39
 As     2.58449284 +0   95.6004090 +0  180.0000000 +0    53    52    51
 In     7.75347853 +0   38.9424410 +0  -90.0000000 +0    54    53    41
 As     2.58449284 +0   38.9424410 +0  180.0000000 +0    55    54    53
 In     4.94892702 +0   58.5178460 +0   60.0000000 +0    56    55    43
 As     2.58449284 +0   58.5178460 +0  -33.5573100 +0    57    56    37
 In     7.75347853 +0   38.9424410 +0  -90.0000000 +0    58    57    45
 As     2.58449284 +0   38.9424410 +0    0.0000000 +0    59    58    37
 In     8.82772364 +0   95.6004090 +0  -73.8978860 +0    60    59    55
 As     2.58449284 +0   95.6004090 +0  180.0000000 +0    61    60    59
 In     7.75347853 +0   38.9424410 +0   30.0000000 +0    62    61    57
 As     2.58449284 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     4.22045914 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     4.22045914 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     4.22045914 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv    11.93726111 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv    11.93726111 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv    11.93726111 +0    0.0000000 +0    0.0000000 +0     1    67     2