Crystal ShelX files
Molecular Phase
Save this one as amh1_molecular_1gpa_pbe.res and use a program like CrystalMaker to display it.
AMH Molecular Phase 1GPa, PBE structure
TITL fortes_calc 0.9783 225.118 -3182.5863 (P212121) n - 1 CELL 1.54180 4.362082 5.424796 9.513355 90 90 90 LATT -1 SFAC H O N H 1 0.4502410000000 0.2127410000000 0.0044780000000 1.0 H 1 0.2340490000000 0.0299570000000 0.4481780000000 1.0 H 1 0.4273010000000 0.3696860000000 0.3609700000000 1.0 H 1 0.0488810000000 0.3704040000000 0.3545260000000 1.0 H 1 0.2465080000000 0.2136310000000 0.2334180000000 1.0 H 1 0.0497590000000 0.7872590000000 0.5044780000000 1.0 H 1 0.2659510000000 0.9700430000000 0.9481780000000 1.0 H 1 0.0726990000000 0.6303140000000 0.8609700000000 1.0 H 1 0.4511190000000 0.6295960000000 0.8545260000000 1.0 H 1 0.2534920000000 0.7863690000000 0.7334180000000 1.0 H 1 0.5497590000000 0.7127410000000 0.4955220000000 1.0 H 1 0.7659510000000 0.5299570000000 0.0518220000000 1.0 H 1 0.5726990000000 0.8696860000000 0.1390300000000 1.0 H 1 0.9511190000000 0.8704040000000 0.1454740000000 1.0 H 1 0.7534920000000 0.7136310000000 0.2665820000000 1.0 H 1 0.9502410000000 0.2872590000000 0.9955220000000 1.0 H 1 0.7340490000000 0.4700430000000 0.5518220000000 1.0 H 1 0.9273010000000 0.1303140000000 0.6390300000000 1.0 H 1 0.5488810000000 0.1295960000000 0.6454740000000 1.0 H 1 0.7465080000000 0.2863690000000 0.7665820000000 1.0 N 3 0.2389510000000 0.2612670000000 0.3384170000000 1.0 N 3 0.2610490000000 0.7387330000000 0.8384170000000 1.0 N 3 0.7610490000000 0.7612670000000 0.1615830000000 1.0 N 3 0.7389510000000 0.2387330000000 0.6615830000000 1.0 O 2 0.2649370000000 0.1081440000000 0.0238290000000 1.0 O 2 0.2350630000000 0.8918560000000 0.5238290000000 1.0 O 2 0.7350630000000 0.6081440000000 0.4761710000000 1.0 O 2 0.7649370000000 0.3918560000000 0.9761710000000 1.0 END
Ionic Phase
Save as p4nmm-4GPa-pbeD.res
TITL p4nmm 4.0003 148.893 -3181.2190 (P4/nmm) n - 1 CELL 1.54180 3.100539 6.929918 6.929616 90 90.0284 90 LATT -1 SFAC H O N H 1 0.2652060000000 0.6957550000000 0.1826550000000 1.0 H 1 0.6646680000000 0.1957550000000 0.1830360000000 1.0 H 1 0.6646680000000 0.6957620000000 0.6830360000000 1.0 H 1 0.2652060000000 0.1957620000000 0.6826550000000 1.0 H 1 0.7732500000000 0.3556340000000 0.8427660000000 1.0 H 1 0.1566240000000 0.8556340000000 0.5229250000000 1.0 H 1 0.1566240000000 0.0358840000000 0.0229250000000 1.0 H 1 0.7732500000000 0.5358840000000 0.3427660000000 1.0 H 1 0.1568220000000 0.8556300000000 0.8426750000000 1.0 H 1 0.7730520000000 0.3556300000000 0.5230160000000 1.0 H 1 0.7730520000000 0.5358890000000 0.0230160000000 1.0 H 1 0.1568220000000 0.0358890000000 0.3426750000000 1.0 H 1 0.1567300000000 0.5359010000000 0.5231960000000 1.0 H 1 0.7731460000000 0.0359010000000 0.8424950000000 1.0 H 1 0.7731460000000 0.8556170000000 0.3424950000000 1.0 H 1 0.1567300000000 0.3556170000000 0.0231960000000 1.0 H 1 0.1568450000000 0.5358840000000 0.8429580000000 1.0 H 1 0.7730290000000 0.0358840000000 0.5227330000000 1.0 H 1 0.7730290000000 0.8556340000000 0.0227330000000 1.0 H 1 0.1568450000000 0.3556340000000 0.3429580000000 1.0 N 3 0.9649090000000 0.9457450000000 0.4327120000000 1.0 N 3 0.9649650000000 0.4457450000000 0.9329790000000 1.0 N 3 0.9649650000000 0.4457730000000 0.4329790000000 1.0 N 3 0.9649090000000 0.9457730000000 0.9327120000000 1.0 O 2 0.3518710000000 0.1957630000000 0.1829390000000 1.0 O 2 0.5780030000000 0.6957630000000 0.1827520000000 1.0 O 2 0.5780030000000 0.1957550000000 0.6827520000000 1.0 O 2 0.3518710000000 0.6957550000000 0.6829390000000 1.0 END