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Unit Cell Parameters: a b c alpha beta gamma Volume Density
X-Ray: 7.10 7.10 7.10 90.00 90.00 90.00 44.7 6.215
PM6: 7.87 7.87 7.87 90.00 90.00 90.00 60.9 4.562
X-Ray PM6
X-Ray data set: GRADIENTS MERS=(4,4,4) BCC 1SCF SYMMETRY Lead telluride (PbTe) H=-16.9 hr=crc05 Pb-Te = 3.074 Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 Te 3.07411000 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 Pb 9.22233000 +0 38.9424410 +0 0.0000000 +0 2 1 0 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 3 2 1 0.0000 Pb 5.88647249 +0 58.5178460 +0 -30.0000000 +0 4 3 1 0.0000 Te 3.07411000 +0 58.5178460 +0 180.0000000 +0 5 4 3 0.0000 Pb 9.22233000 +0 38.9424410 +0 120.0000000 +0 6 5 1 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 7 6 5 0.0000 Pb 10.50008461 +0 95.6004090 +0 -73.8978860 +0 8 7 3 0.0000 Te 3.07411000 +0 95.6004090 +0 180.0000000 +0 9 8 7 0.0000 Pb 9.22233000 +0 38.9424410 +0 30.0000000 +0 10 9 5 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 11 10 9 0.0000 Pb 5.88647249 +0 58.5178460 +0 -90.0000000 +0 12 11 5 0.0000 Te 3.07411000 +0 58.5178460 +0 180.0000000 +0 13 12 11 0.0000 Pb 9.22233000 +0 38.9424410 +0 120.0000000 +0 14 13 9 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 15 14 13 0.0000 Pb 11.63839262 +0 116.1182670 +0 13.8978860 +0 16 15 11 0.0000 Te 3.07411000 +0 116.1182670 +0 180.0000000 +0 17 16 15 0.0000 Pb 9.22233000 +0 38.9424410 +0 -90.0000000 +0 18 17 5 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 19 18 17 0.0000 Pb 10.50008461 +0 95.6004090 +0 46.1021140 +0 20 19 3 0.0000 Te 3.07411000 +0 95.6004090 +0 180.0000000 +0 21 20 19 0.0000 Pb 9.22233000 +0 38.9424410 +0 -90.0000000 +0 22 21 9 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 23 22 21 0.0000 Pb 5.88647249 +0 58.5178460 +0 30.0000000 +0 24 23 5 0.0000 Te 3.07411000 +0 58.5178460 +0 180.0000000 +0 25 24 23 0.0000 Pb 9.22233000 +0 38.9424410 +0 -120.0000000 +0 26 25 9 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 27 26 25 0.0000 Pb 10.50008461 +0 95.6004090 +0 46.1021140 +0 28 27 11 0.0000 Te 3.07411000 +0 95.6004090 +0 180.0000000 +0 29 28 27 0.0000 Pb 9.22233000 +0 38.9424410 +0 30.0000000 +0 30 29 25 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 31 30 29 0.0000 Pb 11.63839262 +0 116.1182670 +0 133.8978860 +0 32 31 13 0.0000 Te 3.07411000 +0 116.1182670 +0 180.0000000 +0 33 32 31 0.0000 Pb 9.22233000 +0 38.9424410 +0 -90.0000000 +0 34 33 21 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 35 34 33 0.0000 Pb 5.88647249 +0 58.5178460 +0 60.0000000 +0 36 35 23 0.0000 Te 3.07411000 +0 58.5178460 +0 180.0000000 +0 37 36 35 0.0000 Pb 9.22233000 +0 38.9424410 +0 -90.0000000 +0 38 37 25 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 39 38 37 0.0000 Pb 10.50008461 +0 95.6004090 +0 76.1021140 +0 40 39 27 0.0000 Te 3.07411000 +0 95.6004090 +0 -28.2724940 +0 41 40 19 0.0000 Pb 9.22233000 +0 38.9424410 +0 -90.0000000 +0 42 41 29 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 43 42 41 0.0000 Pb 5.88647249 +0 58.5178460 +0 -90.0000000 +0 44 43 37 0.0000 Te 3.07411000 +0 58.5178460 +0 180.0000000 +0 45 44 43 0.0000 Pb 9.22233000 +0 38.9424410 +0 30.0000000 +0 46 45 43 0.0000 Te 3.07411000 +0 38.9424410 +0 0.0000000 +0 47 46 25 0.0000 Pb 11.63839262 +0 116.1182670 +0 133.8978860 +0 48 47 31 0.0000 Te 3.07411000 +0 116.1182670 +0 65.4161090 +0 49 48 27 0.0000 Pb 9.22233000 +0 38.9424410 +0 -120.0000000 +0 50 49 33 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 51 50 49 0.0000 Pb 10.50008461 +0 95.6004090 +0 76.1021140 +0 52 51 39 0.0000 Te 3.07411000 +0 95.6004090 +0 180.0000000 +0 53 52 51 0.0000 Pb 9.22233000 +0 38.9424410 +0 -90.0000000 +0 54 53 41 0.0000 Te 3.07411000 +0 38.9424410 +0 180.0000000 +0 55 54 53 0.0000 Pb 5.88647249 +0 58.5178460 +0 60.0000000 +0 56 55 43 0.0000 Te 3.07411000 +0 58.5178460 +0 -33.5573100 +0 57 56 37 0.0000 Pb 9.22233000 +0 38.9424410 +0 -90.0000000 +0 58 57 45 0.0000 Te 3.07411000 +0 38.9424410 +0 0.0000000 +0 59 58 37 0.0000 Pb 10.50008461 +0 95.6004090 +0 -73.8978860 +0 60 59 55 0.0000 Te 3.07411000 +0 95.6004090 +0 180.0000000 +0 61 60 59 0.0000 Pb 9.22233000 +0 38.9424410 +0 30.0000000 +0 62 61 57 0.0000 Te 3.07411000 +0 38.9424410 +0 0.0000000 +0 63 62 41 0.0000 XX 5.02000061 +0 122.9789620 +0 -143.4132240 +0 7 6 5 XX 5.02000061 +0 103.8302250 +0 -88.6167320 +0 29 28 27 XX 5.02000061 +0 76.1697750 +0 91.3832680 +0 53 52 51 Tv 14.19870589 +0 0.0000000 +0 0.0000000 +0 1 65 2 Tv 14.19870589 +0 0.0000000 +0 0.0000000 +0 1 66 2 Tv 14.19870589 +0 0.0000000 +0 0.0000000 +0 1 67 2
Optimized PM6 data set: MERS=(4,4,4) BCC SYMMETRY Lead telluride (PbTe) H=-16.9 hr=crc05 Pb-Te = 3.074 Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 Te 3.40796092 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 Pb 10.22388276 +0 38.9424410 +0 0.0000000 +0 2 1 0 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 3 2 1 0.0000 Pb 6.52574833 +0 58.5178460 +0 -30.0000000 +0 4 3 1 0.0000 Te 3.40796092 +0 58.5178460 +0 180.0000000 +0 5 4 3 0.0000 Pb 10.22388276 +0 38.9424410 +0 120.0000000 +0 6 5 1 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 7 6 5 0.0000 Pb 11.64040258 +0 95.6004090 +0 -73.8978860 +0 8 7 3 0.0000 Te 3.40796092 +0 95.6004090 +0 180.0000000 +0 9 8 7 0.0000 Pb 10.22388276 +0 38.9424410 +0 30.0000000 +0 10 9 5 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 11 10 9 0.0000 Pb 6.52574833 +0 58.5178460 +0 -90.0000000 +0 12 11 5 0.0000 Te 3.40796092 +0 58.5178460 +0 180.0000000 +0 13 12 11 0.0000 Pb 10.22388276 +0 38.9424410 +0 120.0000000 +0 14 13 9 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 15 14 13 0.0000 Pb 12.90233181 +0 116.1182670 +0 13.8978860 +0 16 15 11 0.0000 Te 3.40796092 +0 116.1182670 +0 180.0000000 +0 17 16 15 0.0000 Pb 10.22388276 +0 38.9424410 +0 -90.0000000 +0 18 17 5 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 19 18 17 0.0000 Pb 11.64040258 +0 95.6004090 +0 46.1021140 +0 20 19 3 0.0000 Te 3.40796092 +0 95.6004090 +0 180.0000000 +0 21 20 19 0.0000 Pb 10.22388276 +0 38.9424410 +0 -90.0000000 +0 22 21 9 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 23 22 21 0.0000 Pb 6.52574833 +0 58.5178460 +0 30.0000000 +0 24 23 5 0.0000 Te 3.40796092 +0 58.5178460 +0 180.0000000 +0 25 24 23 0.0000 Pb 10.22388276 +0 38.9424410 +0 -120.0000000 +0 26 25 9 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 27 26 25 0.0000 Pb 11.64040258 +0 95.6004090 +0 46.1021140 +0 28 27 11 0.0000 Te 3.40796092 +0 95.6004090 +0 180.0000000 +0 29 28 27 0.0000 Pb 10.22388276 +0 38.9424410 +0 30.0000000 +0 30 29 25 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 31 30 29 0.0000 Pb 12.90233181 +0 116.1182670 +0 133.8978860 +0 32 31 13 0.0000 Te 3.40796092 +0 116.1182670 +0 180.0000000 +0 33 32 31 0.0000 Pb 10.22388276 +0 38.9424410 +0 -90.0000000 +0 34 33 21 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 35 34 33 0.0000 Pb 6.52574833 +0 58.5178460 +0 60.0000000 +0 36 35 23 0.0000 Te 3.40796092 +0 58.5178460 +0 180.0000000 +0 37 36 35 0.0000 Pb 10.22388276 +0 38.9424410 +0 -90.0000000 +0 38 37 25 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 39 38 37 0.0000 Pb 11.64040258 +0 95.6004090 +0 76.1021140 +0 40 39 27 0.0000 Te 3.40796092 +0 95.6004090 +0 -28.2724940 +0 41 40 19 0.0000 Pb 10.22388276 +0 38.9424410 +0 -90.0000000 +0 42 41 29 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 43 42 41 0.0000 Pb 6.52574833 +0 58.5178460 +0 -90.0000000 +0 44 43 37 0.0000 Te 3.40796092 +0 58.5178460 +0 180.0000000 +0 45 44 43 0.0000 Pb 10.22388276 +0 38.9424410 +0 30.0000000 +0 46 45 43 0.0000 Te 3.40796092 +0 38.9424410 +0 0.0000000 +0 47 46 25 0.0000 Pb 12.90233181 +0 116.1182670 +0 133.8978860 +0 48 47 31 0.0000 Te 3.40796092 +0 116.1182670 +0 65.4161090 +0 49 48 27 0.0000 Pb 10.22388276 +0 38.9424410 +0 -120.0000000 +0 50 49 33 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 51 50 49 0.0000 Pb 11.64040258 +0 95.6004090 +0 76.1021140 +0 52 51 39 0.0000 Te 3.40796092 +0 95.6004090 +0 180.0000000 +0 53 52 51 0.0000 Pb 10.22388276 +0 38.9424410 +0 -90.0000000 +0 54 53 41 0.0000 Te 3.40796092 +0 38.9424410 +0 180.0000000 +0 55 54 53 0.0000 Pb 6.52574833 +0 58.5178460 +0 60.0000000 +0 56 55 43 0.0000 Te 3.40796092 +0 58.5178460 +0 -33.5573100 +0 57 56 37 0.0000 Pb 10.22388276 +0 38.9424410 +0 -90.0000000 +0 58 57 45 0.0000 Te 3.40796092 +0 38.9424410 +0 0.0000000 +0 59 58 37 0.0000 Pb 11.64040258 +0 95.6004090 +0 -73.8978860 +0 60 59 55 0.0000 Te 3.40796092 +0 95.6004090 +0 180.0000000 +0 61 60 59 0.0000 Pb 10.22388276 +0 38.9424410 +0 30.0000000 +0 62 61 57 0.0000 Te 3.40796092 +0 38.9424410 +0 0.0000000 +0 63 62 41 0.0000 XX 5.56517688 +0 122.9789620 +0 -143.4132240 +0 7 6 5 XX 5.56517688 +0 103.8302250 +0 -88.6167320 +0 29 28 27 XX 5.56517688 +0 76.1697750 +0 91.3832680 +0 53 52 51 Tv 15.74069723 +0 0.0000000 +0 0.0000000 +0 1 65 2 Tv 15.74069723 +0 0.0000000 +0 0.0000000 +0 1 66 2 Tv 15.74069723 +0 0.0000000 +0 0.0000000 +0 1 67 2