Time stamp: Thu Mar 11 08:55:57 2021
Galena (PbS)
2337 Galena (PbS)
(Previous) Descloizite (PbZn(VO4)(OH))
(Back) Elements:
Pb 1
S 1
(Z = 32)
(Periodic Table)
(Next) Lead (Pb) (ICSD 77863)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 5.94 5.94 5.94 90.00 90.00 90.00 26.13 7.601 45.2 calc'd using PM7
PM7: 6.32 6.86 6.82 94.12 93.87 93.44 36.68 5.416 9.7 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 5.82 5.82 5.82 90.00 90.00 90.00 24.59 8.077 -28.9 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 20:52:00 |
Feb 23 2021 @ 19:34:50
ARC file |
Feb 24 2021 @ 22:56:29 |
X-Ray data set:
GRADIENTS MERS=(4,4,4) BCC GRADIENTS CHARGE=0 OUTPUT THREADS=1 1SCF
Galena (PbS)
h=-24.0 hr=crc05 Pb-S = 2.57
Pb 0.00000000 +1 0.0000000 +1 0.0000000 +1 0 0 0
S 2.57000000 +1 0.0000000 +1 0.0000000 +1 1 0 0
Pb 7.71000000 +1 38.9424410 +1 0.0000000 +1 2 1 0
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 3 2 1
Pb 4.92117500 +1 58.5178460 +1 -30.0000000 +1 4 3 1
S 2.57000000 +1 58.5178460 +1 180.0000000 +1 5 4 3
Pb 7.71000000 +1 38.9424410 +1 120.0000000 +1 6 5 1
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 7 6 5
Pb 8.77822100 +1 95.6004090 +1 -73.8978860 +1 8 7 3
S 2.57000000 +1 95.6004090 +1 180.0000000 +1 9 8 7
Pb 7.71000000 +1 38.9424410 +1 30.0000000 +1 10 9 5
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 11 10 9
Pb 4.92117500 +1 58.5178460 +1 -90.0000000 +1 12 11 5
S 2.57000000 +1 58.5178460 +1 180.0000000 +1 13 12 11
Pb 7.71000000 +1 38.9424410 +1 120.0000000 +1 14 13 9
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 15 14 13
Pb 9.72986300 +1 116.1182670 +1 13.8978860 +1 16 15 11
S 2.57000000 +1 116.1182670 +1 180.0000000 +1 17 16 15
Pb 7.71000000 +1 38.9424410 +1 -90.0000000 +1 18 17 5
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 19 18 17
Pb 8.77822100 +1 95.6004090 +1 46.1021140 +1 20 19 3
S 2.57000000 +1 95.6004090 +1 180.0000000 +1 21 20 19
Pb 7.71000000 +1 38.9424410 +1 -90.0000000 +1 22 21 9
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 23 22 21
Pb 4.92117500 +1 58.5178460 +1 30.0000000 +1 24 23 5
S 2.57000000 +1 58.5178460 +1 180.0000000 +1 25 24 23
Pb 7.71000000 +1 38.9424410 +1 -120.0000000 +1 26 25 9
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 27 26 25
Pb 8.77822100 +1 95.6004090 +1 46.1021140 +1 28 27 11
S 2.57000000 +1 95.6004090 +1 180.0000000 +1 29 28 27
Pb 7.71000000 +1 38.9424410 +1 30.0000000 +1 30 29 25
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 31 30 29
Pb 9.72986300 +1 116.1182670 +1 133.8978860 +1 32 31 13
S 2.57000000 +1 116.1182670 +1 180.0000000 +1 33 32 31
Pb 7.71000000 +1 38.9424410 +1 -90.0000000 +1 34 33 21
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 35 34 33
Pb 4.92117500 +1 58.5178460 +1 60.0000000 +1 36 35 23
S 2.57000000 +1 58.5178460 +1 180.0000000 +1 37 36 35
Pb 7.71000000 +1 38.9424410 +1 -90.0000000 +1 38 37 25
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 39 38 37
Pb 8.77822100 +1 95.6004090 +1 76.1021140 +1 40 39 27
S 2.57000000 +1 95.6004090 +1 -28.2724940 +1 41 40 19
Pb 7.71000000 +1 38.9424410 +1 -90.0000000 +1 42 41 29
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 43 42 41
Pb 4.92117500 +1 58.5178460 +1 -90.0000000 +1 44 43 37
S 2.57000000 +1 58.5178460 +1 180.0000000 +1 45 44 43
Pb 7.71000000 +1 38.9424410 +1 30.0000000 +1 46 45 43
S 2.57000000 +1 38.9424410 +1 0.0000000 +1 47 46 25
Pb 9.72986300 +1 116.1182670 +1 133.8978860 +1 48 47 31
S 2.57000000 +1 116.1182670 +1 65.4161090 +1 49 48 27
Pb 7.71000000 +1 38.9424410 +1 -120.0000000 +1 50 49 33
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 51 50 49
Pb 8.77822100 +1 95.6004090 +1 76.1021140 +1 52 51 39
S 2.57000000 +1 95.6004090 +1 180.0000000 +1 53 52 51
Pb 7.71000000 +1 38.9424410 +1 -90.0000000 +1 54 53 41
S 2.57000000 +1 38.9424410 +1 180.0000000 +1 55 54 53
Pb 4.92117500 +1 58.5178460 +1 60.0000000 +1 56 55 43
S 2.57000000 +1 58.5178460 +1 -33.5573100 +1 57 56 37
Pb 7.71000000 +1 38.9424410 +1 -90.0000000 +1 58 57 45
S 2.57000000 +1 38.9424410 +1 0.0000000 +1 59 58 37
Pb 8.77822100 +1 95.6004090 +1 -73.8978860 +1 60 59 55
S 2.57000000 +1 95.6004090 +1 180.0000000 +1 61 60 59
Pb 7.71000000 +1 38.9424410 +1 30.0000000 +1 62 61 57
S 2.57000000 +1 38.9424410 +1 0.0000000 +1 63 62 41
XX 4.19679200 +1 122.9789620 +1 -143.4132240 +1 7 6 5
XX 4.19679200 +1 103.8302250 +1 -88.6167320 +1 29 28 27
XX 4.19679200 +1 76.1697750 +1 91.3832680 +1 53 52 51
Tv 11.87032200 +1 0.0000000 +1 0.0000000 +1 1 65 2
Tv 11.87032200 +1 0.0000000 +1 0.0000000 +1 1 66 2
Tv 11.87032200 +1 0.0000000 +1 0.0000000 +1 1 67 2
Optimized PM7 data set:
GRADIENTS MERS=(4,4,4) BCC CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Galena (PbS)
h=-24.0 hr=crc05 Pb-S = 2.57
Pb 0.26778654 +1 0.3165366 +1 0.0174187 +1
S 3.05536425 +1 0.3899498 +1 0.0039515 +1
Pb -3.13551845 +1 5.6363620 +1 0.0428226 +1
S -0.34777619 +1 5.7068366 +1 0.0195793 +1
Pb -3.28074129 +1 1.5430664 +1 2.5432029 +1
S -0.48910830 +1 1.6161848 +1 2.5386185 +1
Pb -6.67738818 +1 6.8693352 +1 2.5532374 +1
S -3.88914531 +1 6.9483127 +1 2.5572326 +1
Pb -3.42734992 +1 -2.5583238 +1 5.0182536 +1
S -0.63879306 +1 -2.4822500 +1 5.0065599 +1
Pb -6.84301806 +1 2.7722654 +1 5.0544455 +1
S -4.05676113 +1 2.8436257 +1 5.0430526 +1
Pb -6.96677389 +1 -1.3210621 +1 7.5404310 +1
S -4.18000716 +1 -1.2451317 +1 7.5227476 +1
Pb -10.37349192 +1 4.0050864 +1 7.5713231 +1
S -7.58794012 +1 4.0810635 +1 7.5644988 +1
Pb -3.24801352 +1 1.5443681 +1 -2.4657250 +1
S -0.45948143 +1 1.6230416 +1 -2.4825778 +1
Pb -6.65682398 +1 6.8748112 +1 -2.4430758 +1
S -3.86851399 +1 6.9497850 +1 -2.4505083 +1
Pb -3.39763964 +1 -2.5531135 +1 0.0273206 +1
S -0.60721327 +1 -2.4694157 +1 0.0149027 +1
Pb -6.78922875 +1 2.7713409 +1 0.0577955 +1
S -4.00097237 +1 2.8499879 +1 0.0401609 +1
Pb -6.95703261 +1 -1.3190070 +1 2.5362676 +1
S -4.16709198 +1 -1.2359052 +1 2.5308140 +1
Pb -10.35212027 +1 3.9982062 +1 2.5630310 +1
S -7.56129528 +1 4.0807276 +1 2.5551424 +1
Pb -7.08804481 +1 -5.4215342 +1 5.0386229 +1
S -4.30280788 +1 -5.3487354 +1 5.0193990 +1
Pb -10.50054983 +1 -0.0942599 +1 5.0707107 +1
S -7.71862672 +1 -0.0156082 +1 5.0357355 +1
Pb -3.37238569 +1 -2.5578846 +1 -4.9728670 +1
S -0.58548501 +1 -2.4717684 +1 -4.9870993 +1
Pb -6.78021322 +1 2.7703407 +1 -4.9451442 +1
S -3.99014314 +1 2.8516727 +1 -4.9631866 +1
Pb -6.91327045 +1 -1.3177504 +1 -2.4528993 +1
S -4.12363855 +1 -1.2390958 +1 -2.4634280 +1
Pb -10.31894944 +1 3.9960107 +1 -2.4263509 +1
S -7.52666484 +1 4.0835661 +1 -2.4353398 +1
Pb -7.06955393 +1 -5.4280134 +1 0.0344367 +1
S -4.28132939 +1 -5.3434742 +1 0.0277930 +1
Pb -10.47777298 +1 -0.0977466 +1 0.0599076 +1
S -7.68805576 +1 -0.0073723 +1 0.0434645 +1
Pb -10.61552374 +1 -4.1927497 +1 2.5602252 +1
S -7.83302876 +1 -4.1102530 +1 2.5365699 +1
Pb -14.02807773 +1 1.1344625 +1 2.5778209 +1
S -11.24475387 +1 1.2093749 +1 2.5631626 +1
Pb -6.90830607 +1 -1.3250978 +1 -7.4583167 +1
S -4.12093021 +1 -1.2519751 +1 -7.4695297 +1
Pb -10.30760136 +1 4.0051761 +1 -7.4415784 +1
S -7.52427633 +1 4.0757373 +1 -7.4457100 +1
Pb -7.03558556 +1 -5.4258090 +1 -4.9648874 +1
S -4.24523005 +1 -5.3464660 +1 -4.9651332 +1
Pb -10.45281592 +1 -0.0991014 +1 -4.9389701 +1
S -7.66121601 +1 -0.0128714 +1 -4.9440558 +1
Pb -10.58790489 +1 -4.1872090 +1 -2.4543753 +1
S -7.79896907 +1 -4.1077456 +1 -2.4574540 +1
Pb -14.01154935 +1 1.1369967 +1 -2.4380095 +1
S -11.21161342 +1 1.2105309 +1 -2.4366802 +1
Pb -10.74874834 +1 -8.2842720 +1 0.0402804 +1
S -7.96231165 +1 -8.2179940 +1 0.0295134 +1
Pb -14.14327244 +1 -2.9686514 +1 0.0747084 +1
S -11.35537778 +1 -2.8866196 +1 0.0574251 +1
Tv -6.80971193 +1 10.6563346 +1 0.0438180 +1
Tv -7.38044005 +1 -5.7330176 +1 10.0323021 +1
Tv -7.30935896 +1 -5.7224656 +1 -9.9862680 +1
Optimized PM6_D3H4 data set:
MERS=(4,4,4) BCC SYMMETRY CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Galena (PbS) (PM6-D3H4)
h=-24.0 hr=crc05 Pb-S = 2.57
Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.51850662 +1 0.0000000 +0 0.0000000 +0 1 0 0
Pb 7.55551985 +0 38.9424410 +0 0.0000000 +0 2 1 0
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 3 2 1
Pb 4.82257301 +0 58.5178460 +0 -30.0000000 +0 4 3 1
S 2.51850662 +0 58.5178460 +0 180.0000000 +0 5 4 3
Pb 7.55551985 +0 38.9424410 +0 120.0000000 +0 6 5 1
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 7 6 5
Pb 8.60233777 +0 95.6004090 +0 -73.8978860 +0 8 7 3
S 2.51850662 +0 95.6004090 +0 180.0000000 +0 9 8 7
Pb 7.55551985 +0 38.9424410 +0 30.0000000 +0 10 9 5
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 11 10 9
Pb 4.82257301 +0 58.5178460 +0 -90.0000000 +0 12 11 5
S 2.51850662 +0 58.5178460 +0 180.0000000 +0 13 12 11
Pb 7.55551985 +0 38.9424410 +0 120.0000000 +0 14 13 9
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 15 14 13
Pb 9.53491217 +0 116.1182670 +0 13.8978860 +0 16 15 11
S 2.51850662 +0 116.1182670 +0 180.0000000 +0 17 16 15
Pb 7.55551985 +0 38.9424410 +0 -90.0000000 +0 18 17 5
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 19 18 17
Pb 8.60233777 +0 95.6004090 +0 46.1021140 +0 20 19 3
S 2.51850662 +0 95.6004090 +0 180.0000000 +0 21 20 19
Pb 7.55551985 +0 38.9424410 +0 -90.0000000 +0 22 21 9
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 23 22 21
Pb 4.82257301 +0 58.5178460 +0 30.0000000 +0 24 23 5
S 2.51850662 +0 58.5178460 +0 180.0000000 +0 25 24 23
Pb 7.55551985 +0 38.9424410 +0 -120.0000000 +0 26 25 9
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 27 26 25
Pb 8.60233777 +0 95.6004090 +0 46.1021140 +0 28 27 11
S 2.51850662 +0 95.6004090 +0 180.0000000 +0 29 28 27
Pb 7.55551985 +0 38.9424410 +0 30.0000000 +0 30 29 25
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 31 30 29
Pb 9.53491217 +0 116.1182670 +0 133.8978860 +0 32 31 13
S 2.51850662 +0 116.1182670 +0 180.0000000 +0 33 32 31
Pb 7.55551985 +0 38.9424410 +0 -90.0000000 +0 34 33 21
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 35 34 33
Pb 4.82257301 +0 58.5178460 +0 60.0000000 +0 36 35 23
S 2.51850662 +0 58.5178460 +0 180.0000000 +0 37 36 35
Pb 7.55551985 +0 38.9424410 +0 -90.0000000 +0 38 37 25
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 39 38 37
Pb 8.60233777 +0 95.6004090 +0 76.1021140 +0 40 39 27
S 2.51850662 +0 95.6004090 +0 -28.2724940 +0 41 40 19
Pb 7.55551985 +0 38.9424410 +0 -90.0000000 +0 42 41 29
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 43 42 41
Pb 4.82257301 +0 58.5178460 +0 -90.0000000 +0 44 43 37
S 2.51850662 +0 58.5178460 +0 180.0000000 +0 45 44 43
Pb 7.55551985 +0 38.9424410 +0 30.0000000 +0 46 45 43
S 2.51850662 +0 38.9424410 +0 0.0000000 +0 47 46 25
Pb 9.53491217 +0 116.1182670 +0 133.8978860 +0 48 47 31
S 2.51850662 +0 116.1182670 +0 65.4161090 +0 49 48 27
Pb 7.55551985 +0 38.9424410 +0 -120.0000000 +0 50 49 33
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 51 50 49
Pb 8.60233777 +0 95.6004090 +0 76.1021140 +0 52 51 39
S 2.51850662 +0 95.6004090 +0 180.0000000 +0 53 52 51
Pb 7.55551985 +0 38.9424410 +0 -90.0000000 +0 54 53 41
S 2.51850662 +0 38.9424410 +0 180.0000000 +0 55 54 53
Pb 4.82257301 +0 58.5178460 +0 60.0000000 +0 56 55 43
S 2.51850662 +0 58.5178460 +0 -33.5573100 +0 57 56 37
Pb 7.55551985 +0 38.9424410 +0 -90.0000000 +0 58 57 45
S 2.51850662 +0 38.9424410 +0 0.0000000 +0 59 58 37
Pb 8.60233777 +0 95.6004090 +0 -73.8978860 +0 60 59 55
S 2.51850662 +0 95.6004090 +0 180.0000000 +0 61 60 59
Pb 7.55551985 +0 38.9424410 +0 30.0000000 +0 62 61 57
S 2.51850662 +0 38.9424410 +0 0.0000000 +0 63 62 41
XX 4.11270409 +0 122.9789620 +0 -143.4132240 +0 7 6 5
XX 4.11270409 +0 103.8302250 +0 -88.6167320 +0 29 28 27
XX 4.11270409 +0 76.1697750 +0 91.3832680 +0 53 52 51
Tv 11.63248379 +0 0.0000000 +0 0.0000000 +0 1 65 2
Tv 11.63248379 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 11.63248379 +0 0.0000000 +0 0.0000000 +0 1 67 2
2 19 3.000000000 3
2 19 1.914854216 5
2 19 3.415650255 9
2 19 3.785938897 17
2 19 1.632993162 65
2 19 4.618802154 68
2 1 4 6 8 10 12 14 16 18 20 22
2 1 24 26 28 30 32 34 36 38 40 42
2 1 44 46 48 50 52 54 56 58 60 62
2 1 64
3 1 7 11 15 19 23 27 31 35 39 43
3 1 47 51 55 59 63
5 1 13 25 37 45 57
9 1 21 29 41 53 61
17 1 33 49
65 1 66 67
68 1 69 70