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feff_eels_powder.inp
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feff_eels_powder.inp
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* This FEFF.inp file generated by pymatgen
TITLE comment: None given
TITLE Source:
TITLE Structure Summary: Mg2 C2 O6
TITLE Reduced formula: MgCO3
TITLE space group: (R-3c), space number: (167)
TITLE abc: 5.744816 5.744816 5.744816
TITLE angles: 48.206109 48.206109 48.206109
TITLE sites: 10
* 1 C 0.750000 0.750000 0.750000
* 2 C 0.250000 0.250000 0.250000
* 3 O 0.750000 0.473506 0.026494
* 4 O 0.026494 0.750000 0.473506
* 5 O 0.526494 0.973506 0.250000
* 6 O 0.250000 0.526494 0.973506
* 7 O 0.973506 0.250000 0.526494
* 8 O 0.473506 0.026494 0.750000
* 9 Mg 0.500000 0.500000 0.500000
* 10 Mg 0.000000 0.000000 0.000000
COREHOLE FSR
EXCHANGE 0 0.0 0.0 2
EDGE K
PRINT 1 0 0 0 0 0
FMS 7.5
CONTROL 1 1 1 1 1 1
SCF 6 0 30 .2 5
S02 0.0
RPATH -1
ELNES 4.0 .04 0.1
200 1 0 1
7.6 6.4
50 1
0 0
POTENTIALS
*ipot Z tag lmax1 lmax2 xnatph(stoichometry) spinph
******- **- ****- ******- ******- ********************** ********
0 6 C -1 -1 0.0001 0
1 6 C -1 -1 2 0
2 8 O -1 -1 6 0
3 12 Mg -1 -1 2 0
ATOMS
* x y z ipot Atom Distance Number
**********- ********** ********** ****** ****** ********** ********
0 0 0 0 C 0 0
-0.4738 -1.08546 0.529534 2 O 1.29735 177
1.18436 0 -0.529534 2 O 1.29735 260
-0.710558 1.08546 0 2 O 1.29735 555
-7.42841 4.80278 4.78758 2 O 10.0583 298
-1.43 8.72944 -4.78758 2 O 10.0583 314
-8.52114 -4.80278 2.34356 2 O 10.0583 377
2.61436 -8.72944 4.25804 2 O 10.0583 428
7.81058 5.88823 -2.34356 2 O 10.0583 513
6.95461 -5.88823 -4.25804 2 O 10.0583 517
-9.85122 1.96333 0.957929 1 C 10.0905 74
-8.13763 5.88911 -0.957239 1 C 10.0905 75
-7.28268 -1.96333 6.70275 1 C 10.0905 81
-2.14189 9.81402 0.957239 1 C 10.0905 90
-4.7128 -5.88911 6.70275 1 C 10.0905 93
2.14158 9.81402 -0.957929 1 C 10.0905 105
-2.14158 -9.81402 0.957929 1 C 10.0905 108
4.7128 5.88911 -6.70275 1 C 10.0905 120
2.14189 -9.81402 -0.957239 1 C 10.0905 123
7.28268 1.96333 -6.70275 1 C 10.0905 132
8.13763 -5.88911 0.957239 1 C 10.0905 138
9.85122 -1.96333 -0.957929 1 C 10.0905 139
-9.04075 -1.08546 4.35987 2 O 10.0956 144
4.66596 -8.93702 0.529534 2 O 10.0956 205
4.61155 7.85156 -4.35987 2 O 10.0956 267
6.32412 -7.85156 -0.529534 2 O 10.0956 285
-9.27751 1.08546 3.83034 2 O 10.0956 527
2.71664 8.93702 -3.83034 2 O 10.0956 562
-10.0652 -0.980788 0.47931 3 Mg 10.1242 601
-6.63803 6.87078 -3.35103 3 Mg 10.1242 606
-4.92546 -8.83235 0.47931 3 Mg 10.1242 626
1.92893 6.87078 -7.18137 3 Mg 10.1242 640
3.6415 -8.83235 -3.35103 3 Mg 10.1242 662
7.06869 -0.980788 -7.18137 3 Mg 10.1242 667
-7.06869 0.980788 7.18137 3 Mg 10.1242 686
-3.6415 8.83235 3.35103 3 Mg 10.1242 691
-1.92893 -6.87078 7.18137 3 Mg 10.1242 713
4.92546 8.83235 -0.47931 3 Mg 10.1242 727
6.63803 -6.87078 3.35103 3 Mg 10.1242 747
10.0652 0.980788 -0.47931 3 Mg 10.1242 752
-5.61222 6.76698 -5.21528 2 O 10.2219 149
9.80541 2.83945 0.528844 2 O 10.2219 214
-3.95674 7.85069 5.21528 2 O 10.2219 232
-6.52498 -7.85069 -0.528844 2 O 10.2219 234
0.144388 -6.76698 7.65998 2 O 10.2219 569
6.14414 -2.83945 -7.65998 2 O 10.2219 588
-4.7546 -1.0837 -9.04493 2 O 10.2758 156
5.5206 2.83857 8.18883 2 O 10.2758 200
-4.81004 -3.92403 -8.18883 2 O 10.2758 236
2.89528 3.92403 9.04493 2 O 10.2758 266
-2.42148 -2.83857 -9.57446 2 O 10.2758 549
3.57024 1.0837 9.57446 2 O 10.2758 578
-9.13933 0.878748 -4.78689 2 O 10.3544 293
-3.14226 4.80453 -8.61722 2 O 10.3544 310
-3.14627 4.8019 8.61722 2 O 10.3544 313
2.8508 8.72768 4.78689 2 O 10.3544 334
-8.5198 -4.8019 -3.40125 2 O 10.3544 376
-2.52674 -0.878748 10.0029 2 O 10.3544 398
-1.66645 -8.72768 -5.31642 2 O 10.3544 408
4.32661 -4.80453 8.08769 2 O 10.3544 432
1.81619 1.9642 -10.0029 2 O 10.3544 490
2.67247 -5.88736 -8.08769 2 O 10.3544 502
7.80925 5.88736 3.40125 2 O 10.3544 514
8.66553 -1.9642 5.31642 2 O 10.3544 522
-7.494 -4.90569 -5.26551 3 Mg 10.39 609
-4.06681 2.94587 -9.09584 3 Mg 10.39 616
1.07295 -4.90569 -9.09584 3 Mg 10.39 648
-1.07295 4.90569 9.09584 3 Mg 10.39 705
4.06681 -2.94587 9.09584 3 Mg 10.39 737
7.494 4.90569 5.26551 3 Mg 10.39 744
-4.00225 -6.97457 6.70275 2 O 10.4685 319
7.99324 0.877872 -6.70275 2 O 10.4685 361
-7.66383 6.97457 -1.48677 2 O 10.4685 374
10.325 -0.877872 -1.48746 2 O 10.4685 445
-3.32625 9.81402 1.48677 2 O 10.4685 462
-3.32594 -9.81402 1.48746 2 O 10.4685 482
-5.9944 -3.92403 -7.6593 1 C 10.4879 13
-4.2808 0.001752 -9.57446 1 C 10.4879 17
-1.71092 -3.92403 -9.57446 1 C 10.4879 31
1.71092 3.92403 9.57446 1 C 10.4879 42
4.2808 -0.001752 9.57446 1 C 10.4879 56
5.9944 3.92403 7.6593 1 C 10.4879 60
-2.18472 -5.00949 -9.04493 2 O 10.5678 171
1.23712 2.83857 10.104 2 O 10.5678 182
-3.09644 0.001752 -10.104 2 O 10.5678 240
5.46516 -0.001752 9.04493 2 O 10.5678 279
-6.70495 -2.83857 -7.6593 2 O 10.5678 533
5.28384 5.00949 7.6593 2 O 10.5678 581
-3.90099 -8.93702 4.35987 2 O 10.6816 170
9.75131 0 -4.35987 2 O 10.6816 289
-5.85032 8.93702 -0 2 O 10.6816 531
-5.6149 6.76523 6.27435 2 O 10.8011 151
6.3809 -5.01036 -7.13045 2 O 10.8011 207
-3.95406 7.85244 -6.27435 2 O 10.8011 230
2.0393 -7.85244 7.13045 2 O 10.8011 272
-8.41989 -6.76523 0.00069 2 O 10.8011 532
9.56865 5.01036 -0.00069 2 O 10.8011 595
-5.71347 8.72944 -2.87241 2 O 10.8212 299
-5.71481 8.72856 2.87241 2 O 10.8212 300
-5.95126 -8.72856 2.34356 2 O 10.8212 391
-1.66912 -8.72944 6.17321 2 O 10.8212 410
8.66821 -1.96245 -6.17321 2 O 10.8212 520
10.3805 1.96245 -2.34356 2 O 10.8212 523
-6.4682 -5.00949 -7.12976 2 O 10.852 153
3.807 -1.08721 10.104 2 O 10.852 196
-0.526563 -3.92403 -10.104 2 O 10.852 255
7.17875 3.92403 7.12976 2 O 10.852 282
-4.99136 1.08721 -9.57446 2 O 10.852 536
1.00036 5.00949 9.57446 2 O 10.852 561
-7.49668 -4.90745 6.22413 3 Mg 10.9098 611
-0.64229 10.7957 -1.43655 3 Mg 10.9098 623
9.63723 -4.90745 -1.43655 3 Mg 10.9098 673
-9.63723 4.90745 1.43655 3 Mg 10.9098 680
0.64229 -10.7957 1.43655 3 Mg 10.9098 730
7.49668 4.90745 -6.22413 3 Mg 10.9098 742
0.382175 10.691 2.44401 2 O 10.9735 168
5.52461 2.8412 -9.04562 2 O 10.9735 197
-9.95114 3.92666 -2.44401 2 O 10.9735 217
-4.81405 -3.92666 9.04562 2 O 10.9735 239
-1.56653 -10.691 -1.91448 2 O 10.9735 564
10.4249 -2.8412 1.91448 2 O 10.9735 599
-10.2792 -3.92491 0.00069 1 C 11.003 2
-6.8547 3.92491 7.65998 1 C 11.003 8
-5.13842 7.85244 -5.74482 1 C 11.003 9
-5.1411 7.85069 5.74482 1 C 11.003 11
-7.70933 -7.85069 0.00069 1 C 11.003 12
-0.854945 7.85244 -7.65998 1 C 11.003 24
0.854945 -7.85244 7.65998 1 C 11.003 49
7.70933 7.85069 -0.00069 1 C 11.003 61
5.1411 -7.85069 -5.74482 1 C 11.003 62
5.13842 -7.85244 5.74482 1 C 11.003 64
6.8547 -3.92491 -7.65998 1 C 11.003 65
10.2792 3.92491 -0.00069 1 C 11.003 71
-0.471124 -1.0837 -10.9601 2 O 11.0236 175
2.95072 6.76436 8.18883 2 O 11.0236 186
-7.37992 0.001752 -8.18883 2 O 11.0236 223
1.18168 -0.001752 10.9601 2 O 11.0236 262
-4.13507 -6.76436 -7.6593 2 O 11.0236 546
7.85372 1.0837 7.6593 2 O 11.0236 594
-1.43103 -10.8995 0.957929 2 O 11.0347 336
10.5618 -3.04879 -0.957929 2 O 11.0347 367
-1.66809 10.8995 0.427706 2 O 11.0347 389
7.75648 3.04879 -7.23228 2 O 11.0347 436
-9.32199 5.88911 -0.427706 2 O 11.0347 449
-5.89716 -5.88911 7.23228 2 O 11.0347 465
-7.42573 4.80453 -6.70205 2 O 11.097 296
-1.43267 8.72768 6.70205 2 O 11.097 316
-5.94992 -8.72768 -3.40125 2 O 11.097 390
0.043136 -4.80453 10.0029 2 O 11.097 414
4.38607 -1.96158 -10.0029 2 O 11.097 506
10.3791 1.96158 3.40125 2 O 11.097 524
-9.84989 1.9642 -4.78689 1 C 11.1262 73
-8.9936 -5.88736 -2.87172 1 C 11.1262 77
-3.85281 5.88999 -8.61722 1 C 11.1262 85
-3.85683 5.88736 8.61722 1 C 11.1262 88
-3.00054 -1.9642 10.5324 1 C 11.1262 97
2.14025 9.81314 4.78689 1 C 11.1262 106
-2.14025 -9.81314 -4.78689 1 C 11.1262 107
3.00054 1.9642 -10.5324 1 C 11.1262 116
3.85683 -5.88736 -8.61722 1 C 11.1262 125
3.85281 -5.88999 8.61722 1 C 11.1262 128
8.9936 5.88736 2.87172 1 C 11.1262 136
9.84989 -1.9642 4.78689 1 C 11.1262 140
-8.13897 5.88823 4.78758 1 C 11.1281 76
-8.99494 -5.88823 2.8731 1 C 11.1281 78
-2.14055 9.81489 -4.78758 1 C 11.1281 89
2.14055 -9.81489 4.78758 1 C 11.1281 124
8.99494 5.88823 -2.8731 1 C 11.1281 135
8.13897 -5.88823 -4.78758 1 C 11.1281 137
0.383513 10.6919 -3.3008 2 O 11.1964 167
7.23687 6.76611 -5.21597 2 O 11.1964 201
-9.95248 3.92578 3.3008 2 O 11.1964 218
-9.09619 -3.92578 5.21597 2 O 11.1964 222
2.71561 -10.6919 1.91517 2 O 11.1964 584
8.71268 -6.76611 -1.91517 2 O 11.1964 596
-8.28305 -6.97282 -2.87172 2 O 11.2016 301
-2.28999 -3.04966 10.5324 2 O 11.2016 323
3.7111 0.878748 -10.5324 2 O 11.2016 344
9.70416 4.8019 2.87172 2 O 11.2016 365
-9.37609 3.04966 -5.31642 2 O 11.2016 371
-3.38303 6.97282 8.08769 2 O 11.2016 388
4.33063 -4.8019 -9.14676 2 O 11.2016 429
10.3237 -0.878748 4.25735 2 O 11.2016 446
-5.03717 5.88999 -8.08769 2 O 11.2016 457
0.955889 9.81314 5.31642 2 O 11.2016 480
-3.3246 -9.81314 -4.25735 2 O 11.2016 481
2.66846 -5.88999 9.14676 2 O 11.2016 505
-8.28438 -6.97369 2.8731 2 O 11.2035 302
9.7055 4.80278 -2.8731 2 O 11.2035 364
-7.66517 6.97369 4.25804 2 O 11.2035 375
8.61277 -4.80278 -5.31711 2 O 11.2035 442
-3.32491 9.81489 -4.25804 2 O 11.2035 461
0.956197 -9.81489 5.31711 2 O 11.2035 501
2.85245 -10.8995 -0.957239 2 O 11.3071 353
8.84819 -6.97457 0.957239 2 O 11.3071 366
2.61538 10.8995 -1.48746 2 O 11.3071 406
5.1866 6.97457 -7.23228 2 O 11.3071 423
-11.0356 1.96333 1.48746 2 O 11.3071 448
-8.46704 -1.96333 7.23228 2 O 11.3071 453
-7.3285 2.83945 8.18952 2 O 11.3507 148
4.6673 -8.93614 -5.21528 2 O 11.3507 204
0.329412 7.85244 -8.18952 2 O 11.3507 248
6.32278 -7.85244 5.21528 2 O 11.3507 286
-10.9898 -2.83945 0.00069 2 O 11.3507 525
6.99878 8.93614 -0.00069 2 O 11.3507 582
-9.14201 0.876996 6.70275 2 O 11.3698 295
2.85348 8.72944 -6.70275 2 O 11.3698 332
-11.091 -0.876996 2.34356 2 O 11.3698 370
6.89783 -8.72944 2.34287 2 O 11.3698 441
5.2407 9.81402 -2.34356 2 O 11.3698 497
5.24101 -9.81402 -2.34287 2 O 11.3698 515
4.49479 2.94237 10.0531 3 Mg 11.3985 659
-4.49479 -2.94237 -10.0531 3 Mg 11.3985 694
-10.0639 -0.979913 -5.26551 3 Mg 11.4003 600
-8.35028 2.94587 -7.18067 3 Mg 11.4003 603
-4.92412 -8.83148 -5.26551 3 Mg 11.4003 625
0.21667 2.94587 -11.011 3 Mg 11.4003 636
-0.640643 -8.83148 -7.18067 3 Mg 11.4003 645
2.78655 -0.979913 -11.011 3 Mg 11.4003 652
-2.78655 0.979913 11.011 3 Mg 11.4003 701
0.640643 8.83148 7.18067 3 Mg 11.4003 708
-0.21667 -2.94587 11.011 3 Mg 11.4003 717
4.92412 8.83148 5.26551 3 Mg 11.4003 728
8.35028 -2.94587 7.18067 3 Mg 11.4003 750
10.0639 0.979913 5.26551 3 Mg 11.4003 753
-3.89996 10.6919 -1.38563 2 O 11.465 152
9.80675 2.84032 -5.21597 2 O 11.465 213
-8.23888 7.85156 1.38563 2 O 11.465 219
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-5.03985 5.88823 3.40194 2 O 8.46431 459
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-7.32582 2.8412 -3.30011 2 O 8.52237 146
8.09182 -1.08633 2.44401 2 O 8.52237 211
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-2.2415 -7.85069 -2.44401 2 O 8.52237 253
-2.42549 -2.8412 7.65998 2 O 8.52237 552
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-0.572375 0.878748 -8.61722 2 O 8.6808 324
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-0.813147 3.04703 8.08769 2 O 8.6808 402
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3.52577 5.88736 5.31642 2 O 8.6808 496
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-4.28482 -0.000876 7.65998 1 C 8.77696 20
-0.857622 7.85069 3.82965 1 C 8.77696 26
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-1.71494 -3.92666 7.65998 1 C 8.77696 34
1.71494 3.92666 -7.65998 1 C 8.77696 39
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0.857622 -7.85069 -3.82965 1 C 8.77696 47
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6.85202 -3.92666 3.82965 1 C 8.77696 67
8.56562 -0.000876 1.91448 1 C 8.77696 69
-5.61356 6.76611 0.529534 2 O 8.80753 150
8.09315 -1.08546 -3.3008 2 O 8.80753 210
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-4.71013 -5.88736 -4.78689 1 C 8.93088 91
-1.28293 1.9642 -8.61722 1 C 8.93088 98
-1.28695 1.96158 8.61722 1 C 8.93088 101
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-0.426649 -5.88736 -6.70205 1 C 8.93088 109
1.28695 -1.96158 -8.61722 1 C 8.93088 112
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4.71013 5.88736 4.78689 1 C 8.93088 122
5.56641 -1.9642 6.70205 1 C 8.93088 131
7.28001 1.96158 4.78689 1 C 8.93088 134
-8.35162 2.94499 -1.43586 3 Mg 8.9713 604
-7.49534 -4.90657 0.47931 3 Mg 8.9713 610
-2.35455 6.87078 -5.2662 3 Mg 8.9713 620
-0.641981 -8.83235 -1.43586 3 Mg 8.9713 646
4.49881 2.94499 -7.18137 3 Mg 8.9713 656
5.35509 -4.90657 -5.2662 3 Mg 8.9713 664
-5.35509 4.90657 5.2662 3 Mg 8.9713 689
-4.49881 -2.94499 7.18137 3 Mg 8.9713 697
0.641981 8.83235 1.43586 3 Mg 8.9713 707
2.35455 -6.87078 5.2662 3 Mg 8.9713 733
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-9.03942 -1.08458 -1.38495 2 O 9.20899 143
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-1.49693 -0.979913 -9.09584 3 Mg 9.27013 632
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-5.13976 7.85156 0 1 C 9.38425 10
-3.42719 -7.85156 3.83034 1 C 9.38425 30
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-9.27617 1.08633 -1.91448 2 O 9.53377 526
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-8.77961 -2.94324 -2.3931 3 Mg 9.56405 682
-5.35242 4.90832 -6.22344 3 Mg 9.56405 687
-6.20973 -6.86902 -2.3931 3 Mg 9.56405 692
-1.06894 4.90832 -8.1386 3 Mg 9.56405 702
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-0.643319 -8.83323 4.30896 3 Mg 9.84921 647
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-8.78095 -2.94412 3.35172 3 Mg 9.84921 683
-3.64016 8.83323 -2.39379 3 Mg 9.84921 690
-6.21107 -6.8699 3.35172 3 Mg 9.84921 693
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-9.37743 3.04879 0.428396 2 O 9.86989 372
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-5.67034 3.92491 7.13045 2 O 9.91972 229
4.43054 -6.76523 -5.74482 2 O 9.91972 585
4.42786 -6.76698 5.74482 2 O 9.91972 587
END