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Ziesite |
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Yashima M, Suzuki R O |
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Physical Review B79 (2009) 125201-6 |
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Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7: |
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A GGA+U study |
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Note: this is a modification of the monoclinic structure from the |
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Calvo & Faggiani (1975) paper, in the triclinic setting |
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Locality: synthetic |
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_database_code_amcsd 0018362 |
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7.687 5.54982 10.09 104 110.45 46.17 P1 |
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atom x y z |
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Cu1 .7638 .8528 .9860 |
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Cu2 .3834 .8528 .5140 |
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Cu3 .6166 .1472 .4860 |
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Cu4 .2362 .1472 .0140 |
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V1 .5641 .4438 .2130 |
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V2 .9921 .4438 .2870 |
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V3 .4359 .5562 .7870 |
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V4 .0079 .5562 .7130 |
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O1 .8646 .2708 .2500 |
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O2 .1354 .7292 .7500 |
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O3 .3631 .8058 .1338 |
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O4 .8311 .8058 .3662 |
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O5 .6369 .1942 .8662 |
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O6 .1689 .1942 .6338 |
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O7 .5344 .1762 .1024 |
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O8 .2894 .1762 .3976 |
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O9 .4656 .8238 .8976 |
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O10 .7106 .8238 .6024 |
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O11 .4846 .5024 .3709 |
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O12 .0130 .5024 .1291 |
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O13 .5154 .4976 .6291 |
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O14 .9870 .4976 .8709 |
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