Export as POSCAR

Hi,

I have queried specific set of structures that is saved in a list, say called as configurations, as a list of dictionaries. These dictionary has entry, coming directly from the query to MP, such as (say we are looking at configurations[3] element of this list):

{‘task_id’: ‘mp-780110’,
‘pretty_formula’: ‘LiVP2HO8’,
‘formation_energy_per_atom’: -2.5074055375312083,
‘full_formula’: ‘Li4V4P8H4O32’,
‘structure’: Structure Summary
Lattice
abc : 9.718533057197922 7.99837891 7.750066079652288
angles : 90.0 68.34590572496388 90.0
volume : 559.9175617318086
A : 9.71808768 0.0 -0.093041
B : 0.0 7.99837891 0.0
C : 2.92862012 0.0 7.17542392
PeriodicSite: Li (2.5743, 1.0536, 1.0374) [0.2205, 0.1317, 0.1474]
PeriodicSite: Li (4.0882, 2.9619, 4.6285) [0.2254, 0.3703, 0.6480]
PeriodicSite: Li (8.6081, 5.0528, 2.4573) [0.7795, 0.6317, 0.3526]
PeriodicSite: Li (10.0228, 6.9611, 6.0416) [0.7746, 0.8703, 0.8520]
PeriodicSite: V (2.4607, 4.0792, 0.0303) [0.2510, 0.5100, 0.0075]
PeriodicSite: V (3.9251, 7.9248, 3.5750) [0.2528, 0.9908, 0.5015]
PeriodicSite: V (10.1859, 3.9256, 7.0951) [0.7472, 0.4908, 0.9985]
PeriodicSite: V (8.7217, 0.0800, 3.4644) [0.7490, 0.0100, 0.4925]
PeriodicSite: P (1.3275, 6.8053, 1.6515) [0.0670, 0.8508, 0.2310]
PeriodicSite: P (2.8015, 5.2306, 5.2768) [0.0664, 0.6540, 0.7363]
PeriodicSite: P (4.9806, 2.7711, 1.8774) [0.4320, 0.3465, 0.2672]
PeriodicSite: P (6.2018, 6.7703, 1.6173) [0.5680, 0.8465, 0.2328]
PeriodicSite: P (6.4393, 1.2468, 5.4243) [0.4331, 0.1559, 0.7616]
PeriodicSite: P (7.6717, 5.2460, 5.2458) [0.5669, 0.6559, 0.7384]
PeriodicSite: P (9.8549, 2.8061, 1.8431) [0.9330, 0.3508, 0.2690]
PeriodicSite: P (11.3095, 1.2314, 5.3933) [0.9336, 0.1540, 0.7637]
PeriodicSite: H (1.5706, 4.0611, 3.6464) [0.0084, 0.5077, 0.5083]
PeriodicSite: H (6.4368, 4.0510, 3.6093) [0.5088, 0.5065, 0.5096]
PeriodicSite: H (7.6742, 0.0518, 7.0608) [0.4912, 0.0065, 0.9904]
PeriodicSite: H (12.5404, 0.0619, 7.0237) [0.9916, 0.0077, 0.9917]
PeriodicSite: O (1.0784, 7.6705, 0.4242) [0.0928, 0.9590, 0.0603]
PeriodicSite: O (1.3782, 2.6455, 1.0135) [0.0989, 0.3308, 0.1425]
PeriodicSite: O (1.8532, 5.4035, 1.2979) [0.1357, 0.6756, 0.1826]
PeriodicSite: O (2.4251, 7.5842, 2.4776) [0.1449, 0.9482, 0.3472]
PeriodicSite: O (2.5614, 4.3587, 4.0167) [0.0945, 0.5449, 0.5610]
PeriodicSite: O (2.8520, 1.3791, 4.6060) [0.0996, 0.1724, 0.6432]
PeriodicSite: O (3.3321, 6.6122, 4.8857) [0.1372, 0.8267, 0.6827]
PeriodicSite: O (3.8867, 4.4197, 6.0611) [0.1448, 0.5526, 0.8466]
PeriodicSite: O (3.9021, 3.5763, 1.0368) [0.3566, 0.4471, 0.1491]
PeriodicSite: O (4.3123, 1.4097, 2.1883) [0.3505, 0.1762, 0.3095]
PeriodicSite: O (4.9790, 6.6306, 2.5472) [0.4038, 0.8290, 0.3602]
PeriodicSite: O (5.2848, 3.4991, 3.1810) [0.4086, 0.4375, 0.4486]
PeriodicSite: O (5.3742, 0.4383, 4.6056) [0.3582, 0.0548, 0.6465]
PeriodicSite: O (5.7825, 2.5905, 5.7932) [0.3504, 0.3239, 0.8119]
PeriodicSite: O (5.8976, 7.4983, 0.3137) [0.5914, 0.9375, 0.0514]
PeriodicSite: O (6.2034, 2.6314, 0.9475) [0.5962, 0.3290, 0.1398]
PeriodicSite: O (6.4237, 5.3759, 6.1231) [0.4023, 0.6721, 0.8586]
PeriodicSite: O (6.7215, 0.5026, 6.7583) [0.4062, 0.0628, 0.9471]
PeriodicSite: O (6.8701, 5.4089, 1.3063) [0.6495, 0.6762, 0.1905]
PeriodicSite: O (7.2803, 7.5754, 2.4578) [0.6434, 0.9471, 0.3509]
PeriodicSite: O (7.3895, 4.5018, 3.9118) [0.5938, 0.5628, 0.5529]
PeriodicSite: O (7.6874, 1.3767, 4.5470) [0.5977, 0.1721, 0.6414]
PeriodicSite: O (8.3285, 6.5897, 4.8768) [0.6496, 0.8239, 0.6881]
PeriodicSite: O (8.7368, 4.4375, 6.0645) [0.6418, 0.5548, 0.8535]
PeriodicSite: O (8.7573, 3.5850, 1.0171) [0.8551, 0.4482, 0.1528]
PeriodicSite: O (9.3292, 1.4043, 2.1968) [0.8643, 0.1756, 0.3174]
PeriodicSite: O (9.8042, 6.6447, 2.4812) [0.9011, 0.8308, 0.3575]
PeriodicSite: O (10.1040, 3.6713, 3.0705) [0.9072, 0.4590, 0.4397]
PeriodicSite: O (10.2243, 0.4205, 4.6090) [0.8552, 0.0526, 0.6534]
PeriodicSite: O (10.7789, 2.6130, 5.7844) [0.8628, 0.3267, 0.8173]
PeriodicSite: O (11.2590, 5.3783, 6.0640) [0.9004, 0.6724, 0.8568]
PeriodicSite: O (11.5496, 0.3595, 6.6533) [0.9055, 0.0449, 0.9390]}

How can I export this as POSCAR and save it as a file on disk. Thanks

The dictionary you pasted has a key “structure”, if you inspect that you will see it returns a Structure object which can be converted to a POSCAR via its to method.

For example, your_dictionary["structure"].to(filename="POSCAR").

Hope this helps!

Matt

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