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Cu2O_sg224_Cuprite.ncmat
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Cu2O_sg224_Cuprite.ncmat
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NCMAT v5
#
# Cuprite (Cu2O, cubic, SG-224 / Pn-3m)
#
# Under usual conditions this phase exists from 0 to 1500 K.
#
# Structure converted with ncrystal_onlinedb2ncmat from:
#
# "Accurate structure analysis with synchrotron radiation. The electron
# density in Al2O3 and Cu2O (note: Atomic parameters were mislabeled
# in the publication. They have been fixed in this dataset)".
# Kirfel, A. and Eichhorn, K. (1990)
# Acta Crystallographica, Section A, vol. 46, p. 271-284, 1990.
# DOI: https://dx.doi.org/10.1107/S0108767389012596
# Crystallography Open Database entry 9007497
# https://www.crystallography.net/cod/9007497.html
#
# This crystal structure is also compatible with structure obtained from:
#
# https://www.crystallography.net/cod/1000063.html
# https://www.crystallography.net/cod/1010941.html
# https://www.crystallography.net/cod/1010963.html
# https://www.materialsproject.org/materials/mp-361
#
# The VDOS curves were calculated using Phonopy[1] input files from[2] and
# OCLIMAX[3] software by Kemal Ramic from ESS Spallation Physics group.
#
# References:
# [1]: "First principles phonon calculations in materials science",
# Atsushi Togo and Isao Tanaka, Scr. Mater., 108, 1-5 (2015)
# [2]: Kyoto University database of phonon calculations.
# Files for Cu2O (material ID 361, DB release 2018-04-17) taken from:
# http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d000/mp-361.html
# [3]: Cheng, Y. Q.; Kolesnikov, A. I.; Ramirez-Cuesta, A. J., "Calculation
# of the Thermal Neutron Scattering Cross-Section of Solids Using OCLIMAX".
# Journal of Chemical Theory and Computation 2020, 16 (8), 5212-5217.
#
@CELL
cubic 4.2685
@SPACEGROUP
224
@ATOMPOSITIONS
Cu 1/4 1/4 1/4
Cu 3/4 1/4 3/4
Cu 1/4 3/4 3/4
Cu 3/4 3/4 1/4
O 0 0 0
O 1/2 1/2 1/2
@DYNINFO
element Cu
fraction 2/3
type vdos
vdos_egrid .00209993 .0881971
vdos_density .0731485 .0898552 .107024 .118254 .120262 .119736 .121373 .123058
.124953 .130209 .138093 .143916 .14095 .1301 .119421 .113101 .111856 .121552
.162442 .259492 .410571 .590384 .775744 .927544 1 .977717 .879635 .757636
.660689 .593306 .523088 .427566 .333163 .275221 .24871 .234167 .230126
.246318 .279456 .296945 .26582 .199862 .140249 .104923 .0864819 .0746484
.0656068 .058839 .053115 .0477662 .0429684 .0384203 .033689 .0298185
.0287631 .0294946 .0285855 .026338 .0265383 .0292843 .0312143 .0323271
.0349825 .0380299 .0376869 .0329252 .0273451 .0254123 .028341 .033857
.0374338 .0355031 .0294309 .0239411 .0223302 .0251742 .0306668 .034444
.0327907 .0269051 .0212459 .0189714 .0206144 .0245302 .02741 .0263917
.0216454 .0160479 .0125229 .0123892 .0148704 .016996 .0155964 .0106847
.00537148 .00233026 .00229307 .00527742 .0106693 .0159815 .0181214 .0169265
.0154762 .0165889 .0206924 .0262756 .0306359 .0314449 .0292199 .0272817
.0285817 .0332248 .0384809 .0408898 .039588 .0374927 .0381856 .0421317
.0466474 .0489336 .0485356 .0469928 .0455664 .0439117 .0411401 .0373696
.0335597 .0304242 .0282006 .0268584 .0259233 .0246432 .0227941 .0209369
.0196722 .0189628 .0182728 .0171581 .0156791 .0142929 .0133418 .0126919
.0119195 .0107539 .00922152 .00744704 .00552362 .00361951 .00201557
.000925526 .000343218 .000101329 2.35751e-05 4.28994e-06 6.06759e-07
6.64568e-08 5.62135e-09 3.55169e-10 0r47 1.02681e-13 1.7812e-12 2.28155e-11
2.20752e-10 1.77275e-09 1.19676e-08 6.8188e-08 3.29433e-07 1.35409e-06
4.7662e-06 1.44682e-05 3.81997e-05 8.85805e-05 .000182326 .000336754
.000564186 .000866661 .00123413 .00164616 .00207611 .00249279 .00286391
.00316478 .00338992 .00355917 .0037137 .00390346 .00417184 .00454502
.0050328 .00563461 .00634334 .00714906 .00805279 .00908591 .0103078 .0117657
.0134286 .0151356 .016583 .0174056 .0173718 .0166111 .0157009 .0154848
.0166644 .019366 .02296 .0263358 .0285306 .029353 .0296406 .0310729 .0356595
.0449978 .059389 .0771674 .0947507 .107753 .11259 .107822 .0945451 .0758138
.0554618 .0368783 .0221776 .0119991 .00580561 .00249727 .0009498 .000317855
9.3202e-05 2.38609e-05 5.31781e-06 1.0292e-06 1.72463e-07 2.49269e-08
3.05414e-09 2.70116e-10 1.42323e-11 9.48788e-12 4.74347e-12 0
@DYNINFO
element O
fraction 1/3
type vdos
vdos_egrid .00209993 .0881971
vdos_density .0350734 .0461533 .0584247 .0671003 .0695496 .0699507 .0717279
.0737261 .0756093 .0792577 .0843801 .0873845 .0831631 .0729325 .0626674
.0546901 .0481382 .0419939 .0359288 .0293676 .0222305 .016748 .0153599
.0175758 .0214853 .0255101 .028325 .0299063 .0316995 .0350745 .0398742
.0447872 .0494504 .0536624 .0557165 .0543802 .0512474 .0504246 .0541722
.0584713 .0574136 .0510237 .0436581 .0380542 .034133 .0308957 .0282604
.0264726 .0249785 .0233455 .02172 .0203306 .0192087 .0189306 .0204228
.0225133 .0226939 .0216005 .0224059 .0251825 .0272649 .0286813 .0312431
.0338375 .0333185 .0290412 .0242377 .0226306 .0250825 .0296351 .0325263
.0307781 .0255555 .0208392 .0193691 .0215884 .0259987 .0290134 .0275651
.0226199 .0178371 .0158128 .0169756 .0199759 .0221527 .0212405 .0173854
.0128569 .00995181 .00969954 .0114942 .0130459 .0119273 .00815129 .00408661
.00174931 .00165214 .00374949 .00756132 .0112987 .0127556 .0118085 .0106246
.011174 .0137359 .017262 .0199475 .0202675 .0185606 .0169689 .017372
.0198297 .0226616 .023772 .0226188 .0208811 .0206328 .0221791 .024059
.0247366 .0239439 .0225176 .0212143 .0199651 .0183322 .0162898 .0142257
.0124575 .0110961 .0101375 .0094058 .0086035 .00761125 .0066041 .00579853
.00521047 .00468925 .00409879 .00343366 .00279524 .00227395 .00186505
.00150005 .00113494 .000786241 .000495551 .000284527 .000147776 6.79148e-05
2.68014e-05 8.83109e-06 2.37776e-06 5.15052e-07 8.8729e-08 1.20411e-08
1.27762e-09 1.05777e-10 6.34515e-12 0r47 3.00511e-10 4.68977e-09 5.22271e-08
4.73363e-07 3.56964e-06 2.25208e-05 .000119174 .000530728 .00199369
.00635089 .0172611 .0403565 .0820564 .147164 .236849 .348607 .477532 .616521
.754473 .875788 .962711 1 .978476 .89699 .764584 .602013 .438258 .300627
.204517 .149893 .126615 .122328 .127657 .137469 .150004 .165428 .18428
.206004 .227948 .245243 .252216 .245379 .226539 .203543 .187377 .186889
.204056 .232513 .260853 .279058 .284471 .283987 .292067 .326052 .399859
.516729 .663623 .811277 .922949 .967572 .931245 .821419 .662807 .487876
.326291 .197255 .107216 .0520775 .0224738 .00857021 .00287416 .000844195
.000216413 4.8282e-05 9.35208e-06 1.56817e-06 2.26799e-07 2.78102e-08
2.46292e-09 1.28591e-10 8.57242e-11 4.28578e-11 0