Time stamp: Thu Mar 11 08:55:57 2021
Claudetite (As2O3)
1142 Claudetite (As2O3)
(Previous) Arsenic(v) pentoxide (As2O5) (ICSD 987)
(Back) Elements:
As 2
O 3
(Z = 16)
(Periodic Table)
(Next) Orpiment (As2S3)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 12.87 4.54 5.25 86.17 90.00 90.00 306.08 4.293 -134.5 calc'd using PM7
PM7: 13.35 5.82 3.32 89.94 89.76 89.81 258.02 5.093 -185.7 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 13.61 5.53 4.79 89.90 89.94 89.68 360.42 3.646 -158.7 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 14:16:33 |
Feb 23 2021 @ 11:40:09
ARC file |
Feb 24 2021 @ 12:50:48 |
X-Ray data set:
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
Claudetite (As2O3) (Ref)
h= hr=NIST
As 0.00000000 +1 0.0000000 +1 0.0000000 +1
As -2.00400000 +1 5.8430000 +1 0.2130000 +1
O -1.55500000 +1 4.1440000 +1 0.3170000 +1
O -0.70700000 +1 6.5900000 +1 0.9960000 +1
O -3.18100000 +1 2.4710000 +1 -1.2690000 +1
As -0.09200000 +1 6.4350000 +1 2.6270000 +1
O -4.21000000 +1 3.3720000 +1 0.7700000 +1
O -1.43400000 +1 5.6890000 +1 -1.4950000 +1
As -2.56500000 +1 2.6260000 +1 0.3620000 +1
As -4.47800000 +1 3.2180000 +1 -2.0520000 +1
O 0.91900000 +1 4.9170000 +1 2.5820000 +1
As 2.47300000 +1 -3.8090000 +1 2.2650000 +1
As 1.91200000 +1 -0.5920000 +1 2.4140000 +1
O 1.46200000 +1 -2.2910000 +1 2.3100000 +1
O 0.61500000 +1 0.1550000 +1 1.6310000 +1
O -1.85800000 +1 -3.9640000 +1 -0.6340000 +1
O -1.13200000 +1 -3.0630000 +1 1.8570000 +1
O 1.64400000 +1 -0.7460000 +1 -0.4080000 +1
As -0.56100000 +1 -3.2170000 +1 0.1490000 +1
O -1.01100000 +1 -1.5180000 +1 0.0450000 +1
As 0.30300000 +1 0.0000000 +1 -4.5300000 +1
As -1.70100000 +1 5.8430000 +1 -4.3170000 +1
O -1.25200000 +1 4.1440000 +1 -4.2130000 +1
O -0.40400000 +1 6.5900000 +1 -3.5340000 +1
O -2.87800000 +1 2.4710000 +1 -5.7990000 +1
As 0.21100000 +1 6.4350000 +1 -1.9030000 +1
O -3.90700000 +1 3.3720000 +1 -3.7600000 +1
O -1.13100000 +1 5.6890000 +1 -6.0250000 +1
As -2.26200000 +1 2.6260000 +1 -4.1680000 +1
As -4.17500000 +1 3.2180000 +1 -6.5820000 +1
O 1.22200000 +1 4.9170000 +1 -1.9480000 +1
As 2.77600000 +1 -3.8090000 +1 -2.2650000 +1
As 2.21500000 +1 -0.5920000 +1 -2.1160000 +1
O 1.76500000 +1 -2.2910000 +1 -2.2200000 +1
O 0.91800000 +1 0.1550000 +1 -2.8990000 +1
O -1.55500000 +1 -3.9640000 +1 -5.1640000 +1
O -0.82900000 +1 -3.0630000 +1 -2.6730000 +1
O 1.94700000 +1 -0.7460000 +1 -4.9380000 +1
As -0.25800000 +1 -3.2170000 +1 -4.3810000 +1
O -0.70800000 +1 -1.5180000 +1 -4.4850000 +1
As 5.25000000 +1 0.0000000 +1 0.0000000 +1
As 3.24600000 +1 5.8430000 +1 0.2130000 +1
O 3.69500000 +1 4.1440000 +1 0.3170000 +1
O 4.54300000 +1 6.5900000 +1 0.9960000 +1
O 2.06900000 +1 2.4710000 +1 -1.2690000 +1
As 5.15800000 +1 6.4350000 +1 2.6270000 +1
O 1.04000000 +1 3.3720000 +1 0.7700000 +1
O 3.81600000 +1 5.6890000 +1 -1.4950000 +1
As 2.68500000 +1 2.6260000 +1 0.3620000 +1
As 0.77200000 +1 3.2180000 +1 -2.0520000 +1
O 6.16900000 +1 4.9170000 +1 2.5820000 +1
As 7.72300000 +1 -3.8090000 +1 2.2650000 +1
As 7.16200000 +1 -0.5920000 +1 2.4140000 +1
O 6.71200000 +1 -2.2910000 +1 2.3100000 +1
O 5.86500000 +1 0.1550000 +1 1.6310000 +1
O 3.39200000 +1 -3.9640000 +1 -0.6340000 +1
O 4.11800000 +1 -3.0630000 +1 1.8570000 +1
O 6.89400000 +1 -0.7460000 +1 -0.4080000 +1
As 4.68900000 +1 -3.2170000 +1 0.1490000 +1
O 4.23900000 +1 -1.5180000 +1 0.0450000 +1
As 5.55300000 +1 0.0000000 +1 -4.5300000 +1
As 3.54900000 +1 5.8430000 +1 -4.3170000 +1
O 3.99800000 +1 4.1440000 +1 -4.2130000 +1
O 4.84600000 +1 6.5900000 +1 -3.5340000 +1
O 2.37200000 +1 2.4710000 +1 -5.7990000 +1
As 5.46100000 +1 6.4350000 +1 -1.9030000 +1
O 1.34300000 +1 3.3720000 +1 -3.7600000 +1
O 4.11900000 +1 5.6890000 +1 -6.0250000 +1
As 2.98800000 +1 2.6260000 +1 -4.1680000 +1
As 1.07500000 +1 3.2180000 +1 -6.5820000 +1
O 6.47200000 +1 4.9170000 +1 -1.9480000 +1
As 8.02600000 +1 -3.8090000 +1 -2.2650000 +1
As 7.46500000 +1 -0.5920000 +1 -2.1160000 +1
O 7.01500000 +1 -2.2910000 +1 -2.2200000 +1
O 6.16800000 +1 0.1550000 +1 -2.8990000 +1
O 3.69500000 +1 -3.9640000 +1 -5.1640000 +1
O 4.42100000 +1 -3.0630000 +1 -2.6730000 +1
O 7.19700000 +1 -0.7460000 +1 -4.9380000 +1
As 4.99200000 +1 -3.2170000 +1 -4.3810000 +1
O 4.54200000 +1 -1.5180000 +1 -4.4850000 +1
Tv 0.00000000 +1 -12.8700000 +1 0.0000000 +1
Tv 0.60600000 +1 0.0000000 +1 -9.0600000 +1
Tv 10.50000000 +1 0.0000000 +1 0.0000000 +1
Optimized PM7 data set:
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Claudetite (As2O3)
h=-157.1 hr=wikip
As 0.92103708 +1 -0.4130094 +1 1.1197378 +1
As -0.83090416 +1 6.2680811 +1 0.5409517 +1
O -0.82053989 +1 4.5133687 +1 0.4663628 +1
O 0.86439382 +1 6.4557932 +1 1.4780727 +1
O -0.87526164 +1 2.6116625 +1 -1.5521554 +1
As 0.92318175 +1 6.1159809 +1 3.3896468 +1
O -2.43095975 +1 2.4578686 +1 1.4172018 +1
O -0.89417721 +1 6.6155852 +1 -1.3698910 +1
As -0.81040884 +1 2.7589492 +1 0.3849908 +1
As -2.56955405 +1 2.9030538 +1 -2.4621240 +1
O 0.93726402 +1 4.3621774 +1 3.3228859 +1
As 2.69635427 +1 -4.0544941 +1 3.7820235 +1
As 2.67803719 +1 -0.5475865 +1 3.9684721 +1
O 2.68856808 +1 -2.2999232 +1 3.8675419 +1
O 0.98216507 +1 -0.2535509 +1 3.0561544 +1
O -0.74759608 +1 -4.1266431 +1 -0.0040314 +1
O 1.00692682 +1 -4.2527657 +1 2.8431707 +1
O 2.54227880 +1 -0.1187215 +1 0.0848526 +1
As 0.94259610 +1 -3.9200264 +1 0.9313493 +1
O 0.93404166 +1 -2.1667116 +1 1.0179418 +1
As 0.71900452 +1 -0.1212393 +1 -4.6953813 +1
As -1.02579207 +1 6.5609654 +1 -5.2651934 +1
O -1.01234981 +1 4.8064926 +1 -5.3393624 +1
O 0.67208344 +1 6.7564615 +1 -4.3339451 +1
O -1.06702613 +1 2.8835978 +1 -7.3594459 +1
As 0.73515817 +1 6.4275196 +1 -2.4200245 +1
O -2.62638900 +1 2.7491579 +1 -4.3977441 +1
O -1.08791007 +1 6.8842572 +1 -7.1807250 +1
As -0.99978738 +1 3.0528644 +1 -5.4248164 +1
As -2.76084010 +1 3.1811386 +1 -8.2717279 +1
O 0.73874629 +1 4.6710837 +1 -2.4876833 +1
As 2.50882692 +1 -3.7874495 +1 -2.0294597 +1
As 2.47749743 +1 -0.2806439 +1 -1.8494000 +1
O 2.49938160 +1 -2.0323035 +1 -1.9458151 +1
O 0.78715978 +1 0.0143929 +1 -2.7586447 +1
O -0.94187796 +1 -3.8355558 +1 -5.8161111 +1
O 0.81562798 +1 -3.9816149 +1 -2.9673084 +1
O 2.35095938 +1 0.1734994 +1 -5.7200701 +1
As 0.74651552 +1 -3.6295922 +1 -4.8765779 +1
O 0.73599959 +1 -1.8758849 +1 -4.7959482 +1
As 4.23307179 +1 -0.4174279 +1 0.9989972 +1
As 2.49351852 +1 6.2615465 +1 0.4320665 +1
O 2.50215801 +1 4.5066137 +1 0.3645156 +1
O 4.18302856 +1 6.4702826 +1 1.3678675 +1
O 2.44260685 +1 2.6158491 +1 -1.6647765 +1
As 4.24852663 +1 6.1413151 +1 3.2791435 +1
O 0.88278751 +1 2.4563325 +1 1.2972808 +1
O 2.42354216 +1 6.6137061 +1 -1.4751683 +1
As 2.51429874 +1 2.7540942 +1 0.2710360 +1
As 0.75342499 +1 2.9178497 +1 -2.5743981 +1
O 4.25581808 +1 4.3857045 +1 3.2093259 +1
As 6.02240180 +1 -4.0509705 +1 3.6647175 +1
As 5.98760157 +1 -0.5436721 +1 3.8485257 +1
O 6.00271016 +1 -2.2968735 +1 3.7486485 +1
O 4.29801163 +1 -0.2502841 +1 2.9336645 +1
O 2.57024196 +1 -4.1175816 +1 -0.1154539 +1
O 4.32436442 +1 -4.2542953 +1 2.7340064 +1
O 5.86257306 +1 -0.1172195 +1 -0.0257498 +1
As 4.26588561 +1 -3.9242378 +1 0.8194515 +1
O 4.25028803 +1 -2.1701860 +1 0.9058539 +1
As 4.04562166 +1 -0.1238942 +1 -4.8080126 +1
As 2.29642446 +1 6.5560499 +1 -5.3872061 +1
O 2.30225041 +1 4.8003779 +1 -5.4542679 +1
O 3.98319035 +1 6.7595728 +1 -4.4462804 +1
O 2.25282633 +1 2.8855536 +1 -7.4744806 +1
As 4.04597260 +1 6.4247675 +1 -2.5327982 +1
O 0.68705175 +1 2.7558868 +1 -4.5086420 +1
O 2.22568878 +1 6.8879268 +1 -7.3003062 +1
As 2.31311131 +1 3.0472066 +1 -5.5395174 +1
As 0.56182355 +1 3.1689174 +1 -8.3912013 +1
O 4.05460926 +1 4.6704513 +1 -2.6037879 +1
As 5.82054214 +1 -3.7857956 +1 -2.1490465 +1
As 5.80210627 +1 -0.2786480 +1 -1.9601198 +1
O 5.81198069 +1 -2.0306884 +1 -2.0638973 +1
O 4.10867224 +1 0.0219360 +1 -2.8712362 +1
O 2.37239882 +1 -3.8254337 +1 -5.9279703 +1
O 4.12797903 +1 -3.9793553 +1 -3.0871883 +1
O 5.66619350 +1 0.1780985 +1 -5.8412097 +1
As 4.06993758 +1 -3.6310345 +1 -4.9973569 +1
O 4.05938457 +1 -1.8774160 +1 -4.9089251 +1
Tv 0.05820845 +1 -13.3273249 +1 -0.6918819 +1
Tv -0.39269581 +1 0.5621908 +1 -11.6242249 +1
Tv 6.63765878 +1 0.0129439 +1 -0.2300275 +1
Optimized PM6_D3H4 data set:
MERS=(1,2,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Claudetite (As2O3) (PM6-D3H4)
As -0.41217178 +1 -1.1143608 +1 1.5417814 +1
As -1.26990026 +1 5.9316699 +1 0.1471296 +1
O -1.20433674 +1 4.1939220 +1 -0.0848044 +1
O -0.21873408 +1 6.1838152 +1 1.5487976 +1
O -2.19595820 +1 2.1818096 +1 -1.6910838 +1
As 0.92093958 +1 5.8000325 +1 2.8472285 +1
O -2.04715817 +1 1.8277525 +1 1.0475155 +1
O -0.29945915 +1 6.5449301 +1 -1.1990677 +1
As -1.11532268 +1 2.4567065 +1 -0.3171462 +1
As -3.32477652 +1 2.5414495 +1 -3.0054399 +1
O 1.29020738 +1 4.1035814 +1 2.5974528 +1
As 2.48271511 +1 -4.6332787 +1 3.7478807 +1
As 1.77233442 +1 -1.2336470 +1 4.2453214 +1
O 2.16298457 +1 -2.9254828 +1 3.9992521 +1
O 0.67875026 +1 -0.8480129 +1 2.9104968 +1
O -1.35250629 +1 -4.8089112 +1 -0.3170390 +1
O -1.29047927 +1 -5.1818065 +1 2.4274378 +1
O 0.51558131 +1 -0.4895290 +1 0.1711722 +1
As -0.29950760 +1 -4.5904107 +1 1.0868026 +1
O -0.32550536 +1 -2.8531344 +1 1.3187450 +1
As -0.62586717 +1 -0.4506671 +1 -3.9380817 +1
As -1.48848986 +1 6.6105540 +1 -5.3360077 +1
O -1.38131971 +1 4.8727538 +1 -5.5661687 +1
O -0.44286682 +1 6.8821454 +1 -3.9360549 +1
O -2.43973696 +1 2.9231268 +1 -7.1769142 +1
As 0.71710462 +1 6.5320033 +1 -2.6467746 +1
O -2.28030316 +1 2.5236094 +1 -4.4336175 +1
O -0.53334043 +1 7.2741207 +1 -6.6669041 +1
As -1.34176022 +1 3.1361293 +1 -5.8034841 +1
As -3.53955154 +1 3.3584100 +1 -8.4931352 +1
O 1.06015578 +1 4.8274606 +1 -2.8805809 +1
As 2.27969468 +1 -3.8889922 +1 -1.7152501 +1
As 1.57411934 +1 -0.4843442 +1 -1.2462251 +1
O 1.94696827 +1 -2.1824645 +1 -1.4777490 +1
O 0.46299642 +1 -0.1425813 +1 -2.5778020 +1
O -1.59626455 +1 -4.0856549 +1 -5.8029749 +1
O -1.51161017 +1 -4.4781797 +1 -3.0494818 +1
O 0.27578470 +1 0.2210280 +1 -5.3010329 +1
As -0.52045278 +1 -3.9220724 +1 -4.4064036 +1
O -0.48458527 +1 -2.1876868 +1 -4.1666214 +1
As 4.32068605 +1 -0.4930176 +1 1.4439063 +1
As 3.49713647 +1 6.5486090 +1 0.0400231 +1
O 3.50699160 +1 4.8116195 +1 -0.1964570 +1
O 4.53658957 +1 6.7599018 +1 1.4556958 +1
O 2.52884687 +1 2.7754454 +1 -1.7885645 +1
As 5.69804925 +1 6.3582267 +1 2.7297939 +1
O 2.68912090 +1 2.4284003 +1 0.9406769 +1
O 4.50616670 +1 7.1201569 +1 -1.2971916 +1
As 3.61219299 +1 3.0731072 +1 -0.4219047 +1
As 1.40973820 +1 3.1240393 +1 -3.1126372 +1
O 6.05617082 +1 4.6580440 +1 2.4661008 +1
As 7.19705106 +1 -4.0198241 +1 3.6480945 +1
As 6.51203050 +1 -0.6132361 +1 4.1475029 +1
O 6.93120867 +1 -2.2974241 +1 3.8942683 +1
O 5.39505896 +1 -0.2393633 +1 2.8272157 +1
O 3.44715437 +1 -4.2333975 +1 -0.4305166 +1
O 3.50696289 +1 -4.6131756 +1 2.3059258 +1
O 5.26771398 +1 0.1231935 +1 0.0819379 +1
As 4.48132774 +1 -3.9683226 +1 0.9782726 +1
O 4.39551741 +1 -2.2310387 +1 1.2145118 +1
As 4.10932455 +1 0.1718379 +1 -4.0343845 +1
As 3.28578245 +1 7.2184664 +1 -5.4416336 +1
O 3.34874453 +1 5.4808508 +1 -5.6819830 +1
O 4.32232538 +1 7.4488484 +1 -4.0289936 +1
O 2.29312566 +1 3.5067149 +1 -7.2749186 +1
As 5.49804364 +1 7.0799722 +1 -2.7592513 +1
O 2.45409323 +1 3.1221235 +1 -4.5403373 +1
O 4.27342645 +1 7.8514938 +1 -6.7648093 +1
As 3.39224889 +1 3.7418153 +1 -5.9065867 +1
As 1.19987540 +1 3.9318145 +1 -8.5982701 +1
O 5.82518234 +1 5.3693289 +1 -2.9973216 +1
As 6.99900474 +1 -3.2812417 +1 -1.8138136 +1
As 6.31597240 +1 0.1308590 +1 -1.3425056 +1
O 6.71574211 +1 -1.5606917 +1 -1.5806274 +1
O 5.18311775 +1 0.4640597 +1 -2.6594996 +1
O 3.21514602 +1 -3.5165325 +1 -5.9177808 +1
O 3.28652891 +1 -3.9087878 +1 -3.1699221 +1
O 5.02875498 +1 0.8373330 +1 -5.3892750 +1
As 4.26765436 +1 -3.3009308 +1 -4.5116026 +1
O 4.23741787 +1 -1.5640486 +1 -4.2717571 +1
Tv 1.54707461 +1 -13.3688510 +1 -2.0122515 +1
Tv -0.41647967 +1 1.5364761 +1 -10.9451496 +1
Tv 9.51040616 +1 1.1244593 +1 -0.2213117 +1