This notebook demonstrates the use of the Materials API using Python. We will do so with Python Materials Genomics (pymatgen)'s high level tools as well as using the requests package.
# We start by importing MPRester, which is available from the root import of pymatgen.
from pymatgen.ext.matproj import MPRester
from pprint import pprint
# Initializing MPRester. Note that you can call MPRester. MPRester looks for the API key in two places:
# - Supplying it directly as an __init__ arg.
# - Setting the "MAPI_KEY" environment variable.
# Please obtain your API key at https://www.materialsproject.org/dashboard
m = MPRester()
Many methods in MPRester supports the extremely simple yet powerful query syntax for materials. There are three kinds of queries:
The MPRester automatically detects what kind of query is being made. Also, for formulas and chemical systems, wildcards are supported with a *. That means *2O will yield a list of the following formula results:
B2O, Xe2O, Li2O ...
#The following query returns all structures in the Materials Project with formula "Fe2O3"
pprint(m.get_data("Li2O", prop="structure"))
[{'material_id': 'mp-1245303', 'structure': Structure Summary Lattice abc : 9.57315243047336 10.146054088976166 10.103667485433098 angles : 86.13106220519246 89.99998293316615 90.33051888498589 volume : 979.113523443191 A : 9.573134 -0.012479 0.014041 B : -0.045815 10.140122 0.343861 C : -0.014365 0.339642 10.097947 PeriodicSite: Li (7.0225, 3.0952, 4.4797) [0.7356, 0.2917, 0.4327] PeriodicSite: Li (1.9497, 3.7506, 6.5727) [0.2063, 0.3487, 0.6387] PeriodicSite: Li (8.9493, 8.8757, 10.0878) [0.9403, 0.8440, 0.9689] PeriodicSite: Li (1.4621, 9.8440, 1.8008) [0.1576, 0.9661, 0.1452] PeriodicSite: Li (7.0424, 8.3861, 2.2477) [0.7399, 0.8214, 0.1936] PeriodicSite: Li (8.1260, 5.1542, 5.6973) [0.8520, 0.4910, 0.5463] PeriodicSite: Li (1.8430, 8.1049, 8.8765) [0.1975, 0.7710, 0.8525] PeriodicSite: Li (8.4484, 3.4812, 2.6223) [0.8845, 0.3361, 0.2470] PeriodicSite: Li (1.8539, 4.0770, 2.2460) [0.1959, 0.3953, 0.2087] PeriodicSite: Li (0.9688, 6.3680, 5.5809) [0.1049, 0.6103, 0.5317] PeriodicSite: Li (4.7288, 5.9221, 9.8114) [0.4980, 0.5527, 0.9521] PeriodicSite: Li (2.7389, 5.8837, 0.8097) [0.2890, 0.5786, 0.0601] PeriodicSite: Li (5.8596, 7.3279, 5.5412) [0.6162, 0.7059, 0.5239] PeriodicSite: Li (9.0687, 3.2967, 4.9074) [0.9495, 0.3104, 0.4741] PeriodicSite: Li (4.0259, 4.8816, 7.8408) [0.4239, 0.4565, 0.7603] PeriodicSite: Li (3.9891, 2.6199, 6.6099) [0.4188, 0.2372, 0.6459] PeriodicSite: Li (7.8453, 5.5412, 1.9335) [0.8224, 0.5417, 0.1719] PeriodicSite: Li (2.5219, 3.1692, 9.8470) [0.2662, 0.2805, 0.9652] PeriodicSite: Li (1.4761, 10.2221, 9.6731) [0.1603, 0.9773, 0.9244] PeriodicSite: Li (2.4605, 4.1130, 4.4093) [0.2595, 0.3918, 0.4230] PeriodicSite: Li (6.2023, 3.1006, 1.4221) [0.6495, 0.3022, 0.1296] PeriodicSite: Li (2.2397, 8.5792, 6.5607) [0.2388, 0.8255, 0.6213] PeriodicSite: Li (4.0450, 5.9116, 4.4589) [0.4259, 0.5694, 0.4216] PeriodicSite: Li (7.8447, 6.8394, 4.2180) [0.8232, 0.6623, 0.3940] PeriodicSite: Li (0.4522, 1.9188, 8.9299) [0.0493, 0.1598, 0.8788] PeriodicSite: Li (4.9284, 9.1021, 1.4114) [0.5193, 0.8946, 0.1086] PeriodicSite: Li (4.2311, 8.3533, 3.8261) [0.4464, 0.8126, 0.3506] PeriodicSite: Li (8.2753, 1.5324, 6.9590) [0.8661, 0.1293, 0.6835] PeriodicSite: Li (6.5355, 6.7611, 7.7858) [0.6869, 0.6426, 0.7482] PeriodicSite: Li (7.0077, 9.8699, 8.3844) [0.7377, 0.9476, 0.7970] PeriodicSite: Li (4.3449, 8.5305, 8.9434) [0.4590, 0.8131, 0.8573] PeriodicSite: Li (4.2825, 2.5086, 4.0971) [0.4491, 0.2346, 0.3971] PeriodicSite: Li (6.8511, 3.2512, 8.3096) [0.7183, 0.2943, 0.8119] PeriodicSite: Li (2.5350, 0.8121, 6.3510) [0.2660, 0.0594, 0.6266] PeriodicSite: Li (1.6841, 8.7330, 4.2853) [0.1806, 0.8482, 0.3952] PeriodicSite: Li (6.1658, 5.2807, 3.2462) [0.6470, 0.5114, 0.3032] PeriodicSite: Li (9.0979, 6.6171, 7.6509) [0.9545, 0.6291, 0.7349] PeriodicSite: Li (1.4221, 5.5538, 8.5705) [0.1523, 0.5201, 0.8308] PeriodicSite: Li (0.6112, 10.3474, 7.4812) [0.0697, 0.9969, 0.7068] PeriodicSite: Li (5.8755, 4.3613, 6.6388) [0.6167, 0.4093, 0.6426] PeriodicSite: Li (5.1311, 1.0689, 2.0263) [0.5368, 0.0995, 0.1965] PeriodicSite: Li (9.1762, 3.5539, 0.1763) [0.9602, 0.3515, 0.0042] PeriodicSite: Li (3.1520, 0.5906, 3.9164) [0.3301, 0.0457, 0.3858] PeriodicSite: Li (6.3349, 6.8693, 0.5287) [0.6650, 0.6773, 0.0284] PeriodicSite: Li (1.1127, 1.6233, 4.3475) [0.1176, 0.1460, 0.4254] PeriodicSite: Li (0.0869, 7.5420, 2.0437) [0.0129, 0.7379, 0.1772] PeriodicSite: Li (5.9398, 0.7538, 4.5500) [0.6214, 0.0601, 0.4477] PeriodicSite: Li (2.9471, 1.4669, 1.6393) [0.3088, 0.1398, 0.1572] PeriodicSite: Li (0.7262, 2.1099, 2.1366) [0.0771, 0.2013, 0.2046] PeriodicSite: Li (7.1455, 4.8974, 9.7376) [0.7500, 0.4521, 0.9479] PeriodicSite: Li (4.7327, 6.4159, 2.1189) [0.4977, 0.6270, 0.1878] PeriodicSite: Li (0.0497, 5.3158, 3.6020) [0.0082, 0.5129, 0.3392] PeriodicSite: Li (2.9293, 8.2685, 1.2797) [0.3100, 0.8125, 0.0986] PeriodicSite: Li (3.4733, 1.2921, 8.4774) [0.3645, 0.0999, 0.8356] PeriodicSite: Li (9.1936, 4.0121, 7.3651) [0.9632, 0.3729, 0.7153] PeriodicSite: Li (2.9709, 6.3800, 6.4879) [0.3142, 0.6088, 0.6213] PeriodicSite: Li (2.1151, 6.6937, 3.5232) [0.2245, 0.6495, 0.3265] PeriodicSite: Li (9.3904, 5.9086, 0.3281) [0.9837, 0.5835, 0.0113] PeriodicSite: Li (9.3943, 8.2374, 5.6381) [0.9859, 0.7958, 0.5299] PeriodicSite: Li (7.4436, 1.2274, 2.4941) [0.7785, 0.1139, 0.2420] PeriodicSite: Li (8.0175, 0.7766, 0.0876) [0.8379, 0.0775, 0.0049] PeriodicSite: Li (5.7808, 1.7218, 9.9154) [0.6060, 0.1378, 0.9764] PeriodicSite: Li (4.7860, 3.6531, 9.3847) [0.5029, 0.3301, 0.9174] PeriodicSite: Li (7.1604, 8.7588, 6.5620) [0.7529, 0.8439, 0.6201] PeriodicSite: Li (8.7851, 0.4782, 4.6985) [0.9185, 0.0328, 0.4629] PeriodicSite: Li (6.0387, 1.6520, 6.5304) [0.6324, 0.1422, 0.6410] PeriodicSite: Li (4.2455, 3.9456, 1.8111) [0.4456, 0.3841, 0.1656] PeriodicSite: Li (4.5367, 9.7662, 7.0424) [0.4794, 0.9415, 0.6647] PeriodicSite: O (1.2204, 8.2310, 0.6199) [0.1314, 0.8108, 0.0336] PeriodicSite: O (0.7540, 4.5454, 5.3989) [0.0816, 0.4309, 0.5199] PeriodicSite: O (1.3405, 1.3548, 0.5024) [0.1407, 0.1323, 0.0451] PeriodicSite: O (4.3465, 2.2888, 0.7629) [0.4552, 0.2240, 0.0673] PeriodicSite: O (7.6138, 3.3058, 6.4430) [0.7977, 0.3060, 0.6265] PeriodicSite: O (5.9543, 2.2178, 3.2639) [0.6235, 0.2089, 0.3152] PeriodicSite: O (3.1702, 5.3578, 2.7440) [0.3340, 0.5203, 0.2536] PeriodicSite: O (7.4946, 2.9446, 10.1673) [0.7856, 0.2580, 0.9970] PeriodicSite: O (0.3097, 7.3321, 3.9114) [0.0363, 0.7110, 0.3631] PeriodicSite: O (0.1414, 4.5836, 1.7186) [0.0171, 0.4469, 0.1550] PeriodicSite: O (7.7947, 4.8064, 3.8721) [0.8170, 0.4627, 0.3666] PeriodicSite: O (5.9525, 5.0336, 1.3268) [0.6243, 0.4934, 0.1137] PeriodicSite: O (5.8038, 7.1944, 3.6503) [0.6101, 0.6990, 0.3368] PeriodicSite: O (1.0168, 9.9950, 5.6035) [0.1116, 0.9684, 0.5218] PeriodicSite: O (7.3221, 0.3825, 5.8383) [0.7658, 0.0194, 0.5764] PeriodicSite: O (9.1283, 5.1751, 8.8593) [0.9571, 0.4827, 0.8596] PeriodicSite: O (5.1717, 2.1788, 8.0843) [0.5423, 0.1890, 0.7934] PeriodicSite: O (4.4047, 7.4204, 0.5577) [0.4637, 0.7314, 0.0297] PeriodicSite: O (7.8104, 7.0315, 6.2028) [0.8200, 0.6747, 0.5902] PeriodicSite: O (6.5125, 10.1040, 1.5584) [0.6852, 0.9933, 0.1196] PeriodicSite: O (8.8801, 0.3317, 8.5478) [0.9289, 0.0056, 0.8450] PeriodicSite: O (2.8215, 9.6391, 8.2094) [0.3003, 0.9248, 0.7811] PeriodicSite: O (5.7692, 8.4846, 7.7375) [0.6076, 0.8128, 0.7377] PeriodicSite: O (2.4514, 2.4323, 3.2982) [0.2576, 0.2295, 0.3185] PeriodicSite: O (3.2716, 9.6193, 2.6576) [0.3466, 0.9413, 0.2306] PeriodicSite: O (5.8039, 5.1378, 8.3776) [0.6098, 0.4802, 0.8124] PeriodicSite: O (4.2622, 1.0664, 5.4419) [0.4464, 0.0878, 0.5353] PeriodicSite: O (8.9864, 1.8989, 3.5099) [0.9401, 0.1770, 0.3402] PeriodicSite: O (3.8357, 4.5062, 5.9641) [0.4036, 0.4256, 0.5756] PeriodicSite: O (8.0750, 7.2287, 1.0686) [0.8470, 0.7112, 0.0804] PeriodicSite: O (3.0196, 5.0164, 9.4354) [0.3190, 0.4643, 0.9181] PeriodicSite: O (3.0653, 7.5010, 5.0261) [0.3244, 0.7243, 0.4726] PeriodicSite: O (1.7533, 2.1832, 7.5296) [0.1852, 0.1908, 0.7389] PeriodicSite: O (1.3437, 7.0682, 7.3468) [0.1446, 0.6736, 0.7044]}, {'material_id': 'mp-1245224', 'structure': Structure Summary Lattice abc : 10.118154249871713 9.715509266723695 10.0590259498694 angles : 96.37024057104004 91.51237549872721 91.25258598648244 volume : 982.0790982624993 A : 10.116656 -0.104894 -0.138975 B : -0.119323 9.699508 -0.544451 C : -0.133329 -0.555839 10.042772 PeriodicSite: Li (8.9391, 6.3997, 8.3745) [0.9038, 0.7203, 0.8854] PeriodicSite: Li (1.6564, 3.8303, -0.1065) [0.1686, 0.3975, 0.0133] PeriodicSite: Li (8.0264, 2.7678, 4.0943) [0.8029, 0.3190, 0.4361] PeriodicSite: Li (1.6183, 4.5761, 7.8226) [0.1768, 0.5201, 0.8096] PeriodicSite: Li (7.6130, 6.7390, 0.3879) [0.7620, 0.7080, 0.0876] PeriodicSite: Li (9.6564, 8.3501, 9.0048) [0.9781, 0.9265, 0.9604] PeriodicSite: Li (1.0582, 2.0697, 6.1839) [0.1159, 0.2508, 0.6310] PeriodicSite: Li (4.3607, 7.4955, 8.5257) [0.4527, 0.8292, 0.9002] PeriodicSite: Li (2.1584, 5.8197, 5.9128) [0.2291, 0.6384, 0.6265] PeriodicSite: Li (8.4903, 4.4537, 1.5379) [0.8474, 0.4793, 0.1908] PeriodicSite: Li (6.7119, 2.4072, 9.0220) [0.6793, 0.3085, 0.9245] PeriodicSite: Li (8.0771, 0.1338, 9.0495) [0.8114, 0.0751, 0.9164] PeriodicSite: Li (4.4747, 4.8360, 8.8091) [0.4609, 0.5559, 0.9137] PeriodicSite: Li (2.4845, 1.0960, 3.9852) [0.2526, 0.1391, 0.4079] PeriodicSite: Li (2.4016, 3.4034, 4.9786) [0.2488, 0.3834, 0.5200] PeriodicSite: Li (7.9587, 5.1278, 3.8230) [0.7989, 0.5615, 0.4222] PeriodicSite: Li (5.5492, 6.2615, 3.0545) [0.5610, 0.6716, 0.3483] PeriodicSite: Li (4.5059, 0.4260, -0.0318) [0.4460, 0.0491, 0.0057] PeriodicSite: Li (3.1325, 5.3842, 1.3731) [0.3186, 0.5684, 0.1719] PeriodicSite: Li (7.6736, 0.4508, 4.2502) [0.7652, 0.0799, 0.4381] PeriodicSite: Li (2.0579, -0.3397, 9.9060) [0.2168, 0.0241, 0.9907] PeriodicSite: Li (2.1620, 6.3406, 9.2702) [0.2348, 0.7115, 0.9649] PeriodicSite: Li (3.9992, 3.1857, 6.6047) [0.4087, 0.3720, 0.6835] PeriodicSite: Li (6.1413, 4.8351, 1.2035) [0.6152, 0.5141, 0.1562] PeriodicSite: Li (1.8886, 9.3449, 5.2980) [0.2062, 0.9992, 0.5846] PeriodicSite: Li (4.0462, 9.1753, 6.1935) [0.4205, 0.9892, 0.6762] PeriodicSite: Li (6.6411, 4.8860, 8.5259) [0.6748, 0.5620, 0.8888] PeriodicSite: Li (2.3384, 1.0067, 7.9481) [0.2435, 0.1524, 0.8031] PeriodicSite: Li (8.9650, 7.0175, 2.2100) [0.8986, 0.7489, 0.2731] PeriodicSite: Li (5.5188, 0.3658, 2.8127) [0.5501, 0.0603, 0.2910] PeriodicSite: Li (4.6861, 7.4264, 0.7365) [0.4740, 0.7778, 0.1221] PeriodicSite: Li (5.5395, 8.5006, 4.2996) [0.5647, 0.9103, 0.4853] PeriodicSite: Li (0.7480, 4.3936, 2.3062) [0.0828, 0.4686, 0.2562] PeriodicSite: Li (6.5443, 7.7728, 8.5266) [0.6690, 0.8605, 0.9049] PeriodicSite: Li (0.2820, 6.0269, 0.0600) [0.0358, 0.6241, 0.0403] PeriodicSite: Li (9.8585, 5.3228, 6.5489) [0.9908, 0.5995, 0.6983] PeriodicSite: Li (0.8851, 7.2989, 4.1717) [0.1027, 0.7799, 0.4591] PeriodicSite: Li (9.5522, 0.3826, 7.0618) [0.9548, 0.0911, 0.7213] PeriodicSite: Li (0.3397, 1.1371, 9.2606) [0.0479, 0.1712, 0.9321] PeriodicSite: Li (9.0329, 3.5925, 8.5992) [0.9097, 0.4313, 0.8922] PeriodicSite: Li (7.6551, 6.1190, 6.1723) [0.7734, 0.6772, 0.6620] PeriodicSite: Li (6.5406, 8.5361, 6.4435) [0.6667, 0.9274, 0.7011] PeriodicSite: Li (6.8394, 3.5766, 6.8459) [0.6904, 0.4171, 0.7138] PeriodicSite: Li (7.7448, 1.2268, 6.4188) [0.7763, 0.1727, 0.6592] PeriodicSite: Li (5.4338, 1.1165, 7.4572) [0.5491, 0.1645, 0.7591] PeriodicSite: Li (5.9221, 3.5840, 3.2927) [0.5948, 0.3964, 0.3576] PeriodicSite: Li (8.8758, 2.7004, 0.0493) [0.8812, 0.2898, 0.0328] PeriodicSite: Li (8.0902, 1.9768, 1.8981) [0.8051, 0.2247, 0.2123] PeriodicSite: Li (1.8428, 7.8277, 7.3546) [0.2025, 0.8540, 0.7814] PeriodicSite: Li (3.4505, 9.2234, 1.4925) [0.3552, 0.9666, 0.2059] PeriodicSite: Li (9.7618, 7.6751, 6.6098) [0.9843, 0.8430, 0.7175] PeriodicSite: Li (9.9878, -0.1175, 4.1284) [0.9931, 0.0230, 0.4261] PeriodicSite: Li (3.2317, 2.5242, 1.8397) [0.3254, 0.2754, 0.2026] PeriodicSite: Li (4.3168, 6.6275, 5.6926) [0.4433, 0.7232, 0.6122] PeriodicSite: Li (6.7790, 7.9150, 2.2683) [0.6837, 0.8395, 0.2808] PeriodicSite: Li (3.0436, 7.7490, 3.5607) [0.3159, 0.8255, 0.4037] PeriodicSite: Li (7.9851, 7.5487, 4.3659) [0.8054, 0.8150, 0.4901] PeriodicSite: Li (9.0143, 9.1641, 1.1748) [0.9048, 0.9650, 0.1818] PeriodicSite: Li (0.8399, 1.9931, 1.6063) [0.0878, 0.2163, 0.1729] PeriodicSite: Li (0.2020, 2.6656, 4.0833) [0.0291, 0.2994, 0.4232] PeriodicSite: Li (0.1483, 5.0043, 4.4642) [0.0273, 0.5434, 0.4744] PeriodicSite: Li (3.2485, 4.9450, 3.5711) [0.3326, 0.5357, 0.3892] PeriodicSite: Li (5.9024, 1.9237, 4.8548) [0.5928, 0.2336, 0.5043] PeriodicSite: Li (3.7085, 2.7539, 9.3498) [0.3832, 0.3428, 0.9549] PeriodicSite: Li (9.1658, 3.1214, 6.2489) [0.9190, 0.3693, 0.6550] PeriodicSite: Li (5.8303, 2.2566, 1.5242) [0.5815, 0.2489, 0.1733] PeriodicSite: Li (1.2149, 7.7744, 1.8395) [0.1327, 0.8161, 0.2292] PeriodicSite: Li (5.5280, 4.9971, 5.2573) [0.5604, 0.5534, 0.5613] PeriodicSite: O (9.4686, 0.9448, 0.5960) [0.9383, 0.1120, 0.0784] PeriodicSite: O (6.1554, 6.8873, 5.1497) [0.6247, 0.7490, 0.5620] PeriodicSite: O (9.2333, 3.8214, 3.1685) [0.9223, 0.4241, 0.3513] PeriodicSite: O (2.8962, 1.4547, 6.1585) [0.2968, 0.1891, 0.6276] PeriodicSite: O (7.3313, 6.0608, 2.1429) [0.7357, 0.6476, 0.2587] PeriodicSite: O (1.7777, 6.1061, 2.7955) [0.1876, 0.6497, 0.3162] PeriodicSite: O (5.3126, 3.1640, 8.0443) [0.5405, 0.3796, 0.8291] PeriodicSite: O (6.2258, 0.3513, 5.8257) [0.6241, 0.0769, 0.5929] PeriodicSite: O (2.7760, 4.5519, 9.4590) [0.2935, 0.5283, 0.9746] PeriodicSite: O (0.8279, 3.9627, 6.0747) [0.0954, 0.4457, 0.6304] PeriodicSite: O (7.1827, 3.2833, 0.7009) [0.7154, 0.3519, 0.0988] PeriodicSite: O (4.3825, 1.1335, 1.6373) [0.4371, 0.1317, 0.1762] PeriodicSite: O (6.7495, 1.7086, 3.1671) [0.6740, 0.2027, 0.3357] PeriodicSite: O (8.1557, 8.1148, 7.6162) [0.8275, 0.8925, 0.8182] PeriodicSite: O (3.1627, 8.4195, -0.2308) [0.3233, 0.8732, 0.0288] PeriodicSite: O (8.3402, 8.7098, 2.8922) [0.8399, 0.9271, 0.3499] PeriodicSite: O (4.6331, 4.6478, 2.3228) [0.4673, 0.4994, 0.2648] PeriodicSite: O (2.1904, 1.5712, 9.7816) [0.2322, 0.2212, 0.9892] PeriodicSite: O (8.1821, 4.8227, 7.5260) [0.8257, 0.5515, 0.7907] PeriodicSite: O (2.8407, 7.7326, 5.7004) [0.2988, 0.8358, 0.6171] PeriodicSite: O (8.4368, 1.7860, 8.0888) [0.8477, 0.2409, 0.8302] PeriodicSite: O (0.9265, -0.2894, 8.0050) [0.1023, 0.0171, 0.7994] PeriodicSite: O (1.8420, 2.7145, 3.1515) [0.1900, 0.3010, 0.3328] PeriodicSite: O (6.7860, 3.7073, 5.0398) [0.6828, 0.4202, 0.5341] PeriodicSite: O (4.8682, 8.1592, 2.5459) [0.4954, 0.8642, 0.3072] PeriodicSite: O (3.6921, 4.7787, 5.5034) [0.3789, 0.5301, 0.5820] PeriodicSite: O (9.3682, 1.3509, 5.2987) [0.9354, 0.1809, 0.5504] PeriodicSite: O (-0.0351, 4.2437, 0.3773) [0.0025, 0.4411, 0.0615] PeriodicSite: O (1.5211, 9.0426, 3.3276) [0.1667, 0.9562, 0.3855] PeriodicSite: O (9.4577, 7.4729, 0.3539) [0.9453, 0.7859, 0.0909] PeriodicSite: O (5.7482, 6.2555, 9.3771) [0.5895, 0.7075, 0.9802] PeriodicSite: O (9.4071, 6.4897, 5.0179) [0.9455, 0.7109, 0.5513] PeriodicSite: O (0.7922, 6.3446, 7.9600) [0.0976, 0.7028, 0.8321] PeriodicSite: O (5.1563, 9.0831, 7.8566) [0.5325, 0.9905, 0.8434]}, {'material_id': 'mp-1960', 'structure': Structure Summary Lattice abc : 3.2942987706766975 3.2942987706766975 3.2942987706766975 angles : 59.99999999999999 59.99999999999999 59.99999999999999 volume : 25.279818687680972 A : 0.0 2.329421 2.329421 B : 2.329421 0.0 2.329421 C : 2.329421 2.329421 0.0 PeriodicSite: Li (3.4941, 3.4941, 3.4941) [0.7500, 0.7500, 0.7500] PeriodicSite: Li (1.1647, 1.1647, 1.1647) [0.2500, 0.2500, 0.2500] PeriodicSite: O (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000]}, {'material_id': 'mp-755894', 'structure': Structure Summary Lattice abc : 3.140428 5.151795 5.933408 angles : 90.0 90.0 90.0 volume : 95.99566621182403 A : 3.140428 0.0 0.0 B : 0.0 5.151795 0.0 C : 0.0 0.0 5.933408 PeriodicSite: Li (0.7851, 0.0631, 0.9438) [0.2500, 0.0122, 0.1591] PeriodicSite: Li (0.7851, 0.7269, 3.4367) [0.2500, 0.1411, 0.5792] PeriodicSite: Li (2.3553, 1.8490, 0.4700) [0.7500, 0.3589, 0.0792] PeriodicSite: Li (2.3553, 2.5128, 3.9105) [0.7500, 0.4878, 0.6591] PeriodicSite: Li (0.7851, 2.6390, 2.0229) [0.2500, 0.5122, 0.3409] PeriodicSite: Li (0.7851, 3.3027, 5.4634) [0.2500, 0.6411, 0.9208] PeriodicSite: Li (2.3553, 4.4249, 2.4967) [0.7500, 0.8589, 0.4208] PeriodicSite: Li (2.3553, 5.0887, 4.9896) [0.7500, 0.9878, 0.8409] PeriodicSite: O (2.3553, 1.2677, 2.3664) [0.7500, 0.2461, 0.3988] PeriodicSite: O (0.7851, 1.3082, 5.3331) [0.2500, 0.2539, 0.8988] PeriodicSite: O (2.3553, 3.8436, 0.6003) [0.7500, 0.7461, 0.1012] PeriodicSite: O (0.7851, 3.8841, 3.5670) [0.2500, 0.7539, 0.6012]}, {'material_id': 'mp-1245009', 'structure': Structure Summary Lattice abc : 9.598229855247999 10.080171707942975 10.38069533168424 angles : 88.35489623835736 91.68455037520539 86.99374115411048 volume : 1002.0749075385974 A : 9.593182 0.272761 -0.149923 B : 0.244697 10.076166 0.144443 C : -0.147471 0.152937 10.378521 PeriodicSite: Li (5.8152, 7.5231, 3.4279) [0.5927, 0.7256, 0.3287] PeriodicSite: Li (2.6369, 2.6531, 3.5094) [0.2737, 0.2508, 0.3386] PeriodicSite: Li (8.6470, 1.9687, 0.3673) [0.8977, 0.1704, 0.0460] PeriodicSite: Li (0.2481, 3.8759, 6.2078) [0.0254, 0.3750, 0.5933] PeriodicSite: Li (6.1298, 3.4079, 10.2652) [0.6465, 0.3056, 0.9942] PeriodicSite: Li (7.8661, 6.8351, 6.0119) [0.8124, 0.6475, 0.5820] PeriodicSite: Li (6.4061, 10.2569, 9.2058) [0.6562, 0.9868, 0.8827] PeriodicSite: Li (1.7298, 5.5379, 0.8967) [0.1677, 0.5438, 0.0813] PeriodicSite: Li (9.4737, 4.8553, 0.4724) [0.9768, 0.4546, 0.0533] PeriodicSite: Li (8.9993, 6.6719, 8.2641) [0.9345, 0.6247, 0.8011] PeriodicSite: Li (0.8060, 0.8705, 3.6788) [0.0875, 0.0786, 0.3546] PeriodicSite: Li (5.5170, 9.5429, 4.4258) [0.5580, 0.9256, 0.4216] PeriodicSite: Li (7.8667, 6.9318, 3.7656) [0.8088, 0.6605, 0.3653] PeriodicSite: Li (4.5746, 3.6387, 8.4146) [0.4808, 0.3358, 0.8130] PeriodicSite: Li (4.1530, 3.5330, 2.0582) [0.4274, 0.3360, 0.1998] PeriodicSite: Li (7.8732, 4.6486, 2.3307) [0.8131, 0.4358, 0.2302] PeriodicSite: Li (3.7647, 5.9573, 9.8957) [0.3926, 0.5662, 0.9513] PeriodicSite: Li (3.0150, 8.8025, 10.2764) [0.3077, 0.8504, 0.9828] PeriodicSite: Li (5.4289, 2.0323, 3.3731) [0.5664, 0.1813, 0.3307] PeriodicSite: Li (0.5833, 1.4369, 6.0191) [0.0663, 0.1320, 0.5791] PeriodicSite: Li (2.0086, 4.4631, 8.3186) [0.2108, 0.4251, 0.7987] PeriodicSite: Li (6.0151, 5.5346, 7.6917) [0.6251, 0.5211, 0.7429] PeriodicSite: Li (2.6665, 5.1287, 3.0836) [0.2698, 0.4972, 0.2941] PeriodicSite: Li (5.8743, 7.9928, 6.4443) [0.6023, 0.7675, 0.6189] PeriodicSite: Li (5.4810, 5.3778, 1.0747) [0.5598, 0.5170, 0.1044] PeriodicSite: Li (6.8199, 3.2320, 7.6319) [0.7149, 0.2901, 0.7416] PeriodicSite: Li (1.6168, 6.6171, 7.9420) [0.1639, 0.6408, 0.7587] PeriodicSite: Li (5.6708, 1.2036, 6.8944) [0.5991, 0.0930, 0.6717] PeriodicSite: Li (0.3242, 4.0879, 4.0010) [0.0295, 0.3991, 0.3804] PeriodicSite: Li (8.9616, 8.9173, 0.7831) [0.9134, 0.8591, 0.0767] PeriodicSite: Li (0.7089, 9.5935, 9.3404) [0.0636, 0.9369, 0.8879] PeriodicSite: Li (0.3344, 6.2134, 3.1955) [0.0239, 0.6115, 0.2997] PeriodicSite: Li (3.1586, 6.6709, 5.3199) [0.3206, 0.6457, 0.5082] PeriodicSite: Li (7.5002, 7.4250, 1.5031) [0.7659, 0.7139, 0.1460] PeriodicSite: Li (7.9999, 8.6822, 8.2704) [0.8251, 0.8272, 0.7973] PeriodicSite: Li (0.6459, 9.4011, 6.8134) [0.0537, 0.9218, 0.6444] PeriodicSite: Li (1.1083, 6.0695, 5.4732) [0.1084, 0.5915, 0.5207] PeriodicSite: Li (0.8371, 0.4392, 1.1096) [0.0879, 0.0396, 0.1076] PeriodicSite: Li (7.2896, 5.3377, 9.6549) [0.7616, 0.4949, 0.9344] PeriodicSite: Li (5.7484, 4.6886, 3.5685) [0.5932, 0.4440, 0.3462] PeriodicSite: Li (6.0943, 7.3853, 9.3043) [0.6311, 0.7023, 0.8958] PeriodicSite: Li (0.6841, 2.7007, 2.0862) [0.0676, 0.2632, 0.1983] PeriodicSite: Li (4.9375, 1.5928, -0.0349) [0.5110, 0.1442, 0.0020] PeriodicSite: Li (7.2472, 2.4640, 2.0263) [0.7529, 0.2211, 0.2030] PeriodicSite: Li (8.6020, 2.1538, 3.8830) [0.8979, 0.1836, 0.3846] PeriodicSite: Li (3.7074, 7.1223, 2.1035) [0.3718, 0.6938, 0.1984] PeriodicSite: Li (8.4955, 9.8989, 3.1424) [0.8659, 0.9544, 0.3020] PeriodicSite: Li (3.8511, 4.4791, 5.8195) [0.3992, 0.4252, 0.5606] PeriodicSite: Li (0.2923, 8.2700, 4.4394) [0.0161, 0.8140, 0.4167] PeriodicSite: Li (2.7985, 8.7816, 7.7279) [0.2813, 0.8527, 0.7368] PeriodicSite: Li (1.3324, 1.8205, 8.2352) [0.1469, 0.1647, 0.7933] PeriodicSite: Li (7.8565, 9.4027, 5.7781) [0.8045, 0.9030, 0.5558] PeriodicSite: Li (5.5470, 9.1095, 0.9455) [0.5569, 0.8877, 0.0868] PeriodicSite: Li (3.3473, 8.4636, 4.1542) [0.3339, 0.8249, 0.3936] PeriodicSite: Li (9.2575, 3.5657, 8.9856) [0.9704, 0.3143, 0.8754] PeriodicSite: Li (8.2379, 1.4554, 8.2815) [0.8684, 0.1087, 0.8090] PeriodicSite: Li (7.4740, 4.2732, 5.4393) [0.7772, 0.3950, 0.5298] PeriodicSite: Li (2.2795, 1.4400, 10.2773) [0.2498, 0.1211, 0.9922] PeriodicSite: Li (7.9521, 1.4846, 6.0370) [0.8351, 0.1157, 0.5921] PeriodicSite: Li (3.8161, 9.9639, 6.1401) [0.3820, 0.9697, 0.5836] PeriodicSite: Li (3.7164, 0.4777, 1.7479) [0.3892, 0.0342, 0.1736] PeriodicSite: Li (3.7783, 6.7200, 7.4543) [0.3884, 0.6456, 0.7149] PeriodicSite: Li (2.8311, 1.9537, 5.7124) [0.2991, 0.1774, 0.5523] PeriodicSite: Li (1.2317, 8.0290, 2.3050) [0.1115, 0.7906, 0.2127] PeriodicSite: Li (3.6666, 1.2582, 8.4825) [0.3922, 0.1018, 0.8216] PeriodicSite: Li (5.3609, 3.0219, 5.1366) [0.5594, 0.2772, 0.4991] PeriodicSite: Li (1.1994, 7.4288, 9.7369) [0.1210, 0.7199, 0.9299] PeriodicSite: Li (2.6772, 3.4412, 0.3771) [0.2711, 0.3336, 0.0356] PeriodicSite: O (2.3486, 1.8845, 1.7478) [0.2429, 0.1779, 0.1694] PeriodicSite: O (1.9919, 7.1009, 3.8797) [0.1956, 0.6939, 0.3670] PeriodicSite: O (0.6649, 4.6431, 2.2803) [0.0610, 0.4559, 0.2143] PeriodicSite: O (5.4726, 2.3451, 1.5035) [0.5673, 0.2151, 0.1501] PeriodicSite: O (4.6619, 1.1686, 5.1647) [0.4913, 0.0950, 0.5034] PeriodicSite: O (1.1160, 2.5360, 4.6565) [0.1170, 0.2417, 0.4470] PeriodicSite: O (5.4714, 5.2803, 9.5058) [0.5718, 0.4946, 0.9173] PeriodicSite: O (7.0650, 3.1931, 3.8875) [0.7349, 0.2912, 0.3811] PeriodicSite: O (3.5229, 5.3153, 1.3121) [0.3560, 0.5160, 0.1244] PeriodicSite: O (0.6461, 5.3710, 9.4896) [0.0681, 0.5174, 0.9081] PeriodicSite: O (6.5850, 6.0592, 2.4732) [0.6753, 0.5794, 0.2400] PeriodicSite: O (8.0664, 3.7404, 0.2974) [0.8325, 0.3481, 0.0358] PeriodicSite: O (1.3530, 8.6600, 0.6351) [0.1200, 0.8554, 0.0510] PeriodicSite: O (9.3904, 10.3445, 5.0093) [0.9609, 0.9933, 0.4827] PeriodicSite: O (0.3548, 8.0657, 8.0513) [0.0286, 0.7881, 0.7652] PeriodicSite: O (8.9870, 1.3942, 2.1457) [0.9374, 0.1097, 0.2188] PeriodicSite: O (5.6444, 4.2072, 6.5252) [0.5881, 0.3920, 0.6318] PeriodicSite: O (4.0902, 10.2758, 10.2808) [0.4161, 0.9936, 0.9828] PeriodicSite: O (7.1793, 6.9413, 7.7729) [0.7431, 0.6574, 0.7505] PeriodicSite: O (5.7309, 2.0880, 8.7189) [0.6059, 0.1780, 0.8464] PeriodicSite: O (0.1573, 1.3197, 9.6456) [0.0277, 0.1161, 0.9282] PeriodicSite: O (2.7720, 2.9095, 8.9912) [0.2955, 0.2676, 0.8669] PeriodicSite: O (3.9815, 3.9439, 3.9633) [0.4114, 0.3745, 0.3826] PeriodicSite: O (8.7384, 2.9468, 7.0454) [0.9149, 0.2572, 0.6885] PeriodicSite: O (4.5732, 8.7766, 2.7337) [0.4589, 0.8547, 0.2581] PeriodicSite: O (7.4514, 10.2732, 7.3877) [0.7624, 0.9881, 0.7091] PeriodicSite: O (2.0744, 0.5571, 6.9937) [0.2256, 0.0389, 0.6766] PeriodicSite: O (8.9801, 8.1113, 2.6068) [0.9202, 0.7762, 0.2537] PeriodicSite: O (9.0191, 5.6727, 4.9491) [0.9341, 0.5304, 0.4830] PeriodicSite: O (7.0398, 8.7156, 10.3519) [0.7280, 0.8301, 0.9964] PeriodicSite: O (3.0579, 7.3997, 9.0101) [0.3138, 0.7128, 0.8628] PeriodicSite: O (6.8938, 8.1452, 4.8710) [0.7059, 0.7821, 0.4686] PeriodicSite: O (2.4318, 5.4628, 6.6612) [0.2499, 0.5257, 0.6381] PeriodicSite: O (3.9823, 8.1325, 6.0906) [0.4040, 0.7873, 0.5817]}, {'material_id': 'mp-1245092', 'structure': Structure Summary Lattice abc : 10.727567522609634 10.40012539573466 9.370803819008216 angles : 90.64512268418984 89.05603495822335 93.60072808028352 volume : 1043.2220571422533 A : 10.721713 -0.341418 0.094916 B : -0.321828 10.394861 -0.07681 C : 0.070423 -0.034141 9.370477 PeriodicSite: Li (5.8552, 2.5989, 7.4563) [0.5490, 0.2707, 0.7924] PeriodicSite: Li (5.9646, 10.0151, 2.4039) [0.5841, 0.9835, 0.2587] PeriodicSite: Li (5.1365, 8.0458, 6.8172) [0.4981, 0.7928, 0.7290] PeriodicSite: Li (6.6364, 4.8738, 8.2536) [0.6280, 0.4924, 0.8785] PeriodicSite: Li (6.7403, 0.3775, 8.4642) [0.6246, 0.0598, 0.8974] PeriodicSite: Li (1.7389, 4.9661, 4.4511) [0.1736, 0.4850, 0.4772] PeriodicSite: Li (8.1701, 8.8347, 1.6594) [0.7872, 0.8763, 0.1763] PeriodicSite: Li (1.0354, 3.1654, 3.3384) [0.1035, 0.3091, 0.3578] PeriodicSite: Li (6.6581, 3.1942, 3.0977) [0.6287, 0.3290, 0.3269] PeriodicSite: Li (9.3139, 4.3820, 3.7893) [0.8796, 0.4518, 0.3992] PeriodicSite: Li (7.2858, 7.0986, 7.7194) [0.6954, 0.7084, 0.8226] PeriodicSite: Li (3.6101, 3.4704, 6.2147) [0.3428, 0.3473, 0.6626] PeriodicSite: Li (9.3094, -0.0790, 0.1746) [0.8688, 0.0210, 0.0100] PeriodicSite: Li (10.0454, 1.2065, 2.1631) [0.9399, 0.1477, 0.2225] PeriodicSite: Li (3.5096, 2.9221, 3.9343) [0.3334, 0.2934, 0.4189] PeriodicSite: Li (6.4853, 6.2829, 3.8269) [0.6210, 0.6262, 0.4072] PeriodicSite: Li (2.7151, 7.1493, 3.1745) [0.2719, 0.6978, 0.3417] PeriodicSite: Li (3.5640, 6.8629, 0.9462) [0.3519, 0.6721, 0.1029] PeriodicSite: Li (2.9971, 1.5146, 8.8648) [0.2781, 0.1579, 0.9445] PeriodicSite: Li (8.9030, 9.0207, 7.0933) [0.8524, 0.8983, 0.7557] PeriodicSite: Li (8.3253, 2.2730, 4.2603) [0.7809, 0.2458, 0.4488] PeriodicSite: Li (4.0598, 3.5637, 8.4374) [0.3835, 0.3584, 0.8995] PeriodicSite: Li (9.8402, 3.5070, 1.5862) [0.9278, 0.3684, 0.1629] PeriodicSite: Li (2.2238, 3.8271, 0.8605) [0.2181, 0.3756, 0.0927] PeriodicSite: Li (2.4725, 6.9990, 6.8615) [0.2463, 0.6838, 0.7354] PeriodicSite: Li (4.7265, 6.0076, 8.3992) [0.4528, 0.5958, 0.8966] PeriodicSite: Li (3.2289, 9.4398, 8.1267) [0.3231, 0.9216, 0.8716] PeriodicSite: Li (0.6564, 9.6266, 6.1098) [0.0848, 0.9310, 0.6588] PeriodicSite: Li (7.7240, 1.2269, 1.4771) [0.7237, 0.1423, 0.1515] PeriodicSite: Li (10.5895, 2.4048, 5.3548) [0.9919, 0.2658, 0.5636] PeriodicSite: Li (7.9645, 0.0977, 6.4098) [0.7395, 0.0359, 0.6768] PeriodicSite: Li (6.4110, 1.4459, 5.3157) [0.5991, 0.1606, 0.5625] PeriodicSite: Li (0.3869, 9.7996, 0.6930) [0.0639, 0.9451, 0.0811] PeriodicSite: Li (5.0922, 8.1791, 3.7059) [0.4965, 0.8045, 0.3970] PeriodicSite: Li (2.3385, 5.0929, 8.4464) [0.2272, 0.5004, 0.9032] PeriodicSite: Li (2.0200, 7.8448, 9.1335) [0.2049, 0.7646, 0.9789] PeriodicSite: Li (2.7571, 9.4809, 4.6700) [0.2815, 0.9230, 0.5031] PeriodicSite: Li (8.7674, 6.4826, 2.6730) [0.8354, 0.6520, 0.2821] PeriodicSite: Li (10.1651, 4.8960, 7.6489) [0.9579, 0.5051, 0.8107] PeriodicSite: Li (7.1363, 8.3487, 5.3328) [0.6867, 0.8276, 0.5689] PeriodicSite: Li (8.7332, 5.7233, 5.5458) [0.8281, 0.5797, 0.5882] PeriodicSite: Li (6.1284, 8.4797, 9.0247) [0.5904, 0.8383, 0.9640] PeriodicSite: Li (0.6478, 6.1122, 0.6547) [0.0777, 0.5908, 0.0739] PeriodicSite: Li (8.8229, 2.1451, 8.0989) [0.8244, 0.2363, 0.8579] PeriodicSite: Li (0.4054, 8.6358, 2.6507) [0.0609, 0.8337, 0.2891] PeriodicSite: Li (2.6199, 9.3151, 1.9124) [0.2702, 0.9057, 0.2088] PeriodicSite: Li (4.4224, 0.3415, 0.8927) [0.4133, 0.0467, 0.0915] PeriodicSite: Li (5.3525, 5.3589, 1.3935) [0.5142, 0.5329, 0.1479] PeriodicSite: Li (4.3910, 0.8860, 6.9018) [0.4078, 0.1010, 0.7332] PeriodicSite: Li (9.3054, 8.0659, 4.2723) [0.8891, 0.8066, 0.4535] PeriodicSite: Li (0.7949, 7.3651, 4.8468) [0.0921, 0.7133, 0.5222] PeriodicSite: Li (5.0268, 1.1414, 3.6248) [0.4701, 0.1265, 0.3831] PeriodicSite: Li (8.0449, 10.0463, 3.6046) [0.7776, 0.9933, 0.3849] PeriodicSite: Li (6.4716, 5.4132, 6.0844) [0.6156, 0.5431, 0.6475] PeriodicSite: Li (10.6585, -0.2902, 4.1247) [0.9915, 0.0061, 0.4302] PeriodicSite: Li (2.6304, 1.4003, 5.5461) [0.2458, 0.1447, 0.5906] PeriodicSite: Li (0.3683, 6.0724, 2.6590) [0.0501, 0.5868, 0.2881] PeriodicSite: Li (1.5058, 0.0478, 8.1647) [0.1351, 0.0119, 0.8700] PeriodicSite: Li (5.6094, 3.6441, 5.0064) [0.5308, 0.3697, 0.5319] PeriodicSite: Li (1.2462, 3.4609, 6.7877) [0.1216, 0.3393, 0.7259] PeriodicSite: Li (10.4039, 7.3207, 8.4490) [0.9867, 0.7396, 0.8977] PeriodicSite: Li (3.5143, 4.9318, 2.3835) [0.3407, 0.4865, 0.2549] PeriodicSite: Li (0.2057, 2.7557, 8.6389) [0.0212, 0.2688, 0.9239] PeriodicSite: Li (4.7345, 3.0190, 1.0495) [0.4500, 0.3056, 0.1100] PeriodicSite: Li (8.2709, 5.7444, 0.1204) [0.7887, 0.5786, 0.0096] PeriodicSite: Li (6.1873, 7.4009, 1.7409) [0.5978, 0.7322, 0.1857] PeriodicSite: Li (8.2713, 3.5534, 6.4459) [0.7781, 0.3696, 0.6830] PeriodicSite: Li (4.2442, 6.2558, 4.7444) [0.4110, 0.6170, 0.5072] PeriodicSite: O (9.7785, 9.7139, 2.1798) [0.9395, 0.9661, 0.2310] PeriodicSite: O (5.7962, 7.0167, 5.4059) [0.5577, 0.6952, 0.5770] PeriodicSite: O (7.4834, 4.2229, 4.6176) [0.7077, 0.4311, 0.4891] PeriodicSite: O (2.4706, 6.5658, 5.0185) [0.2462, 0.6415, 0.5383] PeriodicSite: O (9.5702, 5.3866, 1.3835) [0.9081, 0.5485, 0.1429] PeriodicSite: O (3.7941, 4.8782, 0.3852) [0.3681, 0.4815, 0.0413] PeriodicSite: O (5.1714, 4.3605, 7.0504) [0.4905, 0.4381, 0.7510] PeriodicSite: O (7.3868, 1.7539, 6.9253) [0.6900, 0.1938, 0.7337] PeriodicSite: O (8.2646, 5.4975, 7.3816) [0.7824, 0.5571, 0.7844] PeriodicSite: O (1.0062, 6.3891, 8.1336) [0.1068, 0.6210, 0.8720] PeriodicSite: O (4.9030, 1.7158, 8.8920) [0.4566, 0.1832, 0.9458] PeriodicSite: O (7.0362, 1.1942, 3.4250) [0.6580, 0.1377, 0.3600] PeriodicSite: O (9.3791, 1.8762, 0.5121) [0.8808, 0.2096, 0.0474] PeriodicSite: O (9.9380, 6.2329, 4.2208) [0.9429, 0.6320, 0.4461] PeriodicSite: O (4.1390, 9.7964, 2.9934) [0.4126, 0.9570, 0.3231] PeriodicSite: O (7.4266, 7.9127, 3.1276) [0.7141, 0.7858, 0.3330] PeriodicSite: O (2.1136, 3.1280, 8.4081) [0.2006, 0.3105, 0.8978] PeriodicSite: O (4.5768, 1.9765, 5.3673) [0.4293, 0.2061, 0.5701] PeriodicSite: O (6.4381, 6.4505, 0.0802) [0.6197, 0.6409, 0.0075] PeriodicSite: O (1.9257, 3.1060, 5.0628) [0.1853, 0.3067, 0.5409] PeriodicSite: O (10.1177, 3.0736, 7.0486) [0.9486, 0.3293, 0.7453] PeriodicSite: O (10.2973, 9.1713, 8.3274) [0.9821, 0.9175, 0.8863] PeriodicSite: O (1.6087, 4.6028, 2.4282) [0.1618, 0.4490, 0.2612] PeriodicSite: O (4.8714, 3.5041, 2.8151) [0.4630, 0.3533, 0.2986] PeriodicSite: O (4.6214, 6.6089, 2.6829) [0.4487, 0.6515, 0.2871] PeriodicSite: O (2.7559, -0.0486, 6.7332) [0.2525, 0.0060, 0.7160] PeriodicSite: O (9.9657, 2.5201, 3.5342) [0.9353, 0.2744, 0.3699] PeriodicSite: O (2.2335, 10.2750, 0.2684) [0.2380, 0.9964, 0.0344] PeriodicSite: O (8.8592, 9.6086, 5.2633) [0.8512, 0.9542, 0.5609] PeriodicSite: O (6.8654, 8.9818, 7.2889) [0.6619, 0.8884, 0.7784] PeriodicSite: O (3.8293, 7.6955, 8.2652) [0.3740, 0.7555, 0.8844] PeriodicSite: O (0.9187, 9.2028, 4.3284) [0.1093, 0.8904, 0.4681] PeriodicSite: O (1.6272, 7.5994, 1.6202) [0.1727, 0.7373, 0.1772] PeriodicSite: O (6.8277, 9.9154, 0.7326) [0.6656, 0.9760, 0.0794]}]
# These query returns the chemical formula and material id of all Materials with formula of form "*3O4".
# The material_id is always returned with any use of get_data.
pprint(m.get_data("*3O4", prop="pretty_formula"))
[{'material_id': 'mp-1605', 'pretty_formula': 'Ag3O4'}, {'material_id': 'mp-1289702', 'pretty_formula': 'Co3O4'}, {'material_id': 'mp-18748', 'pretty_formula': 'Co3O4'}, {'material_id': 'mp-1285798', 'pretty_formula': 'Co3O4'}, {'material_id': 'mp-1293627', 'pretty_formula': 'Co3O4'}, {'material_id': 'mp-1322486', 'pretty_formula': 'Cr3O4'}, {'material_id': 'mp-756253', 'pretty_formula': 'Cr3O4'}, {'material_id': 'mp-1147673', 'pretty_formula': 'Cu3O4'}, {'material_id': 'mp-1178476', 'pretty_formula': 'Cu3O4'}, {'material_id': 'mp-1182716', 'pretty_formula': 'Eu3O4'}, {'material_id': 'mp-19306', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-650112', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-18731', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-505595', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-611817', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1104628', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1277436', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1181546', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1182229', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1181340', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-716052', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1181570', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1291630', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-715811', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-715558', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-715275', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1181813', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-715614', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-715438', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-705416', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-31770', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1185276', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1284941', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1182249', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-612405', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-510252', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1192788', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1181657', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-18759', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-1295665', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-1180876', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-20141', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-1180464', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-638270', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-1193728', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-1194100', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-754800', 'pretty_formula': 'Ni3O4'}, {'material_id': 'mp-656887', 'pretty_formula': 'Ni3O4'}, {'material_id': 'mp-636813', 'pretty_formula': 'Pb3O4'}, {'material_id': 'mp-21452', 'pretty_formula': 'Pb3O4'}, {'material_id': 'mp-22633', 'pretty_formula': 'Pb3O4'}, {'material_id': 'mp-601193', 'pretty_formula': 'Pt3O4'}, {'material_id': 'mp-1604', 'pretty_formula': 'Pt3O4'}, {'material_id': 'mp-1104544', 'pretty_formula': 'Sn3O4'}, {'material_id': 'mp-1179450', 'pretty_formula': 'Sn3O4'}, {'material_id': 'mp-1217157', 'pretty_formula': 'Ti3O4'}, {'material_id': 'mp-755875', 'pretty_formula': 'Ti3O4'}, {'material_id': 'mp-1194318', 'pretty_formula': 'Yb3O4'}]
# Getting a DOS object and plotting it. Bandstructures are similar.
dos = m.get_dos_by_material_id("mp-19017")
bs = m.get_bandstructure_by_material_id("mp-19017")
from pymatgen.electronic_structure.plotter import DosPlotter, BSPlotter
%matplotlib inline
dos_plotter = DosPlotter()
dos_plotter.add_dos_dict(dos.get_spd_dos())
dos_plotter.show()
bs_plotter = BSPlotter(bs)
bs_plotter.show()
The query() method essentially works almost like a raw MongoDB query on the Materials Project database. With it, you can perform extremely sophisticated queries to obtain large and customized quantities of materials data easily. The way to use query is
query(criteria, properties)
The criteria argument can either be a simple string similar to the powerful wildcard based formula and chemical system search described above, or a full MongoDB query dict with all the features of the Mongo query syntax.
# Get material ids for everything in the Materials Project database
data = m.query(criteria={}, properties=["task_id"])
0%| | 0/139367 [00:00<?, ?it/s]
# Get the energy for materials with material_ids "mp-1234" and "mp-2345".
data = m.query(criteria={"task_id": {"$in": ["mp-1234", "mp-1"]}}, properties=["final_energy"])
print(data)
[{'final_energy': -0.85663276}, {'final_energy': -26.91801468}]
# Get the spacegroup symbol for all materials with formula Li2O.
data = m.query(criteria={"pretty_formula": "Li2O"}, properties=["spacegroup.symbol"])
print(data)
[{'spacegroup.symbol': 'P1'}, {'spacegroup.symbol': 'P1'}, {'spacegroup.symbol': 'Fm-3m'}, {'spacegroup.symbol': 'Pnma'}, {'spacegroup.symbol': 'P1'}, {'spacegroup.symbol': 'P1'}]
# Get the ICSD of all compounds containing either K, Li or Na with O.
data = m.query(criteria={"elements": {"$in": ["K", "Li", "Na"], "$all": ["O"]}, "nelements": 2},
properties=["icsd_id", "pretty_formula", "spacegroup.symbol"])
pprint(data)
[{'icsd_id': None, 'pretty_formula': 'Na2O2', 'spacegroup.symbol': 'Cmcm'}, {'icsd_id': None, 'pretty_formula': 'K2O', 'spacegroup.symbol': 'P4/mmm'}, {'icsd_id': None, 'pretty_formula': 'NaO2', 'spacegroup.symbol': 'Pnnm'}, {'icsd_id': None, 'pretty_formula': 'KO2', 'spacegroup.symbol': 'I4/mmm'}, {'icsd_id': None, 'pretty_formula': 'Na2O', 'spacegroup.symbol': 'Pnnm'}, {'icsd_id': None, 'pretty_formula': 'Na2O2', 'spacegroup.symbol': 'R-3m'}, {'icsd_id': None, 'pretty_formula': 'K2O', 'spacegroup.symbol': 'P2_1'}, {'icsd_id': None, 'pretty_formula': 'NaO2', 'spacegroup.symbol': 'Pbca'}, {'icsd_id': None, 'pretty_formula': 'K2O', 'spacegroup.symbol': 'I4_1/amd'}, {'icsd_id': None, 'pretty_formula': 'Li2O', 'spacegroup.symbol': 'P1'}, {'icsd_id': None, 'pretty_formula': 'LiO2', 'spacegroup.symbol': 'C2/m'}, {'icsd_id': None, 'pretty_formula': 'Na2O', 'spacegroup.symbol': 'P1'}, {'icsd_id': None, 'pretty_formula': 'NaO2', 'spacegroup.symbol': 'Pbca'}, {'icsd_id': None, 'pretty_formula': 'K2O2', 'spacegroup.symbol': 'Cmce'}, {'icsd_id': None, 'pretty_formula': 'Na2O9', 'spacegroup.symbol': 'P2_1/c'}, {'icsd_id': None, 'pretty_formula': 'NaO5', 'spacegroup.symbol': 'C2/m'}, {'icsd_id': None, 'pretty_formula': 'NaO2', 'spacegroup.symbol': 'R-3m'}, {'icsd_id': None, 'pretty_formula': 'Na2O2', 'spacegroup.symbol': 'P-62m'}, {'icsd_id': None, 'pretty_formula': 'K2O2', 'spacegroup.symbol': 'Cmcm'}, {'icsd_id': None, 'pretty_formula': 'NaO8', 'spacegroup.symbol': 'P2_1/c'}, {'icsd_id': None, 'pretty_formula': 'LiO8', 'spacegroup.symbol': 'P1'}, {'icsd_id': None, 'pretty_formula': 'Na2O2', 'spacegroup.symbol': 'Pbcm'}, {'icsd_id': None, 'pretty_formula': 'Li2O2', 'spacegroup.symbol': 'Pm-3m'}, {'icsd_id': None, 'pretty_formula': 'LiO8', 'spacegroup.symbol': 'C2'}, {'icsd_id': None, 'pretty_formula': 'K2O2', 'spacegroup.symbol': 'P-62m'}, {'icsd_id': None, 'pretty_formula': 'Na6O', 'spacegroup.symbol': 'Cmm2'}, {'icsd_id': None, 'pretty_formula': 'Na2O2', 'spacegroup.symbol': 'Pm-3m'}, {'icsd_id': None, 'pretty_formula': 'NaO3', 'spacegroup.symbol': 'Imm2'}, {'icsd_id': None, 'pretty_formula': 'LiO3', 'spacegroup.symbol': 'Imm2'}, {'icsd_id': None, 'pretty_formula': 'NaO2', 'spacegroup.symbol': 'P4_2/mnm'}, {'icsd_id': None, 'pretty_formula': 'K2O', 'spacegroup.symbol': 'C2/m'}, {'icsd_id': None, 'pretty_formula': 'LiO8', 'spacegroup.symbol': 'Cm'}, {'icsd_id': None, 'pretty_formula': 'KO2', 'spacegroup.symbol': 'Pa-3'}, {'icsd_id': None, 'pretty_formula': 'Li2O2', 'spacegroup.symbol': 'P6_3/mmc'}, {'icsd_id': None, 'pretty_formula': 'Li2O', 'spacegroup.symbol': 'P1'}, {'icsd_id': None, 'pretty_formula': 'Li2O', 'spacegroup.symbol': 'Fm-3m'}, {'icsd_id': None, 'pretty_formula': 'K2O', 'spacegroup.symbol': 'Fm-3m'}, {'icsd_id': None, 'pretty_formula': 'KO2', 'spacegroup.symbol': 'C2/c'}, {'icsd_id': None, 'pretty_formula': 'Na2O', 'spacegroup.symbol': 'P3'}, {'icsd_id': None, 'pretty_formula': 'KO2', 'spacegroup.symbol': 'C2/c'}, {'icsd_id': None, 'pretty_formula': 'KO3', 'spacegroup.symbol': 'I4/mcm'}, {'icsd_id': None, 'pretty_formula': 'NaO8', 'spacegroup.symbol': 'P2_1/c'}, {'icsd_id': None, 'pretty_formula': 'KO2', 'spacegroup.symbol': 'P2_1/c'}, {'icsd_id': None, 'pretty_formula': 'K2O', 'spacegroup.symbol': 'C2/c'}, {'icsd_id': None, 'pretty_formula': 'K2O', 'spacegroup.symbol': 'P3'}, {'icsd_id': None, 'pretty_formula': 'K2O', 'spacegroup.symbol': 'Pbca'}, {'icsd_id': None, 'pretty_formula': 'LiO2', 'spacegroup.symbol': 'R-3m'}, {'icsd_id': None, 'pretty_formula': 'Na2O', 'spacegroup.symbol': 'R-3m'}, {'icsd_id': None, 'pretty_formula': 'Na2O', 'spacegroup.symbol': 'Fm-3m'}, {'icsd_id': None, 'pretty_formula': 'Li2O', 'spacegroup.symbol': 'Pnma'}, {'icsd_id': None, 'pretty_formula': 'K2O', 'spacegroup.symbol': 'Pnnm'}, {'icsd_id': None, 'pretty_formula': 'LiO8', 'spacegroup.symbol': 'C2/m'}, {'icsd_id': None, 'pretty_formula': 'KO2', 'spacegroup.symbol': 'P2_1/c'}, {'icsd_id': None, 'pretty_formula': 'LiO2', 'spacegroup.symbol': 'Fm-3m'}, {'icsd_id': None, 'pretty_formula': 'Na2O', 'spacegroup.symbol': 'P1'}, {'icsd_id': None, 'pretty_formula': 'Na2O', 'spacegroup.symbol': 'P-62m'}, {'icsd_id': None, 'pretty_formula': 'KO2', 'spacegroup.symbol': 'P4/mmm'}, {'icsd_id': None, 'pretty_formula': 'LiO2', 'spacegroup.symbol': 'Pnnm'}, {'icsd_id': None, 'pretty_formula': 'Li2O2', 'spacegroup.symbol': 'P6_3/mmc'}, {'icsd_id': None, 'pretty_formula': 'K2O', 'spacegroup.symbol': 'P4_2/nmc'}, {'icsd_id': None, 'pretty_formula': 'Li2O', 'spacegroup.symbol': 'P1'}, {'icsd_id': None, 'pretty_formula': 'NaO2', 'spacegroup.symbol': 'Pa-3'}, {'icsd_id': None, 'pretty_formula': 'Li2O', 'spacegroup.symbol': 'P1'}, {'icsd_id': None, 'pretty_formula': 'Li2O2', 'spacegroup.symbol': 'P4/mmm'}, {'icsd_id': None, 'pretty_formula': 'KO3', 'spacegroup.symbol': 'Imm2'}]
If you decide not to install pymatgen, you can still make use of the Materials API by calling the relevant URLs directly. Here, we will demonstrate how you can do so using the requests library, though any http library should work similarly. All the queries demonstrated here are similar to the above queries.
import requests
import os
import json
r = requests.get("https://www.materialsproject.org/rest/v2/materials/Li2O/vasp/final_structure",
headers={"X-API-KEY": os.environ["PMG_MAPI_KEY"]})
content = r.json() # a dict
r = requests.get("https://www.materialsproject.org/rest/v2/materials/*3O4/vasp/pretty_formula",
headers={"X-API-KEY": os.environ["PMG_MAPI_KEY"]})
content = r.json() # a dict
pprint(content["response"])
[{'material_id': 'mp-1605', 'pretty_formula': 'Ag3O4'}, {'material_id': 'mp-1289702', 'pretty_formula': 'Co3O4'}, {'material_id': 'mp-18748', 'pretty_formula': 'Co3O4'}, {'material_id': 'mp-1285798', 'pretty_formula': 'Co3O4'}, {'material_id': 'mp-1293627', 'pretty_formula': 'Co3O4'}, {'material_id': 'mp-1322486', 'pretty_formula': 'Cr3O4'}, {'material_id': 'mp-756253', 'pretty_formula': 'Cr3O4'}, {'material_id': 'mp-1147673', 'pretty_formula': 'Cu3O4'}, {'material_id': 'mp-1178476', 'pretty_formula': 'Cu3O4'}, {'material_id': 'mp-1182716', 'pretty_formula': 'Eu3O4'}, {'material_id': 'mp-19306', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-650112', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-18731', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-505595', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-611817', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1104628', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1277436', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1181546', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1182229', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1181340', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-716052', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1181570', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1291630', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-715811', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-715558', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-715275', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1181813', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-715614', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-715438', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-705416', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-31770', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1185276', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1284941', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1182249', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-612405', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-510252', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1192788', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-1181657', 'pretty_formula': 'Fe3O4'}, {'material_id': 'mp-18759', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-1295665', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-1180876', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-20141', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-1180464', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-638270', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-1193728', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-1194100', 'pretty_formula': 'Mn3O4'}, {'material_id': 'mp-754800', 'pretty_formula': 'Ni3O4'}, {'material_id': 'mp-656887', 'pretty_formula': 'Ni3O4'}, {'material_id': 'mp-636813', 'pretty_formula': 'Pb3O4'}, {'material_id': 'mp-21452', 'pretty_formula': 'Pb3O4'}, {'material_id': 'mp-22633', 'pretty_formula': 'Pb3O4'}, {'material_id': 'mp-601193', 'pretty_formula': 'Pt3O4'}, {'material_id': 'mp-1604', 'pretty_formula': 'Pt3O4'}, {'material_id': 'mp-1104544', 'pretty_formula': 'Sn3O4'}, {'material_id': 'mp-1179450', 'pretty_formula': 'Sn3O4'}, {'material_id': 'mp-1217157', 'pretty_formula': 'Ti3O4'}, {'material_id': 'mp-755875', 'pretty_formula': 'Ti3O4'}, {'material_id': 'mp-1194318', 'pretty_formula': 'Yb3O4'}]
Note that we cannot demonstrate DOS nad Bandstructure plotting here, since those rely on pymatgen's high level plotting utilities for these objects. But you can of course query for the DOS and Bandstructure data and implement your own customized plotting in your favorite graphing utility.
data = {
"criteria": {
"elements": {"$in": ["Li", "Na", "K"], "$all": ["O"]},
"nelements": 2,
},
"properties": [
"icsd_id",
"pretty_formula",
"spacegroup.symbol"
]
}
r = requests.post('https://materialsproject.org/rest/v2/query',
headers={'X-API-KEY': os.environ["MAPI_KEY"]},
data={k: json.dumps(v) for k,v in data.iteritems()})
content = r.json() # a dict
pprint(content["response"])
--------------------------------------------------------------------------- KeyError Traceback (most recent call last) /var/folders/jv/bsb7ys8j7t55r1y7jqf58jt40000gn/T/ipykernel_11297/3142311310.py in <module> 11 } 12 r = requests.post('https://materialsproject.org/rest/v2/query', ---> 13 headers={'X-API-KEY': os.environ["MAPI_KEY"]}, 14 data={k: json.dumps(v) for k,v in data.iteritems()}) 15 content = r.json() # a dict ~/miniconda3/envs/mavrl/lib/python3.9/os.py in __getitem__(self, key) 677 except KeyError: 678 # raise KeyError with the original key value --> 679 raise KeyError(key) from None 680 return self.decodevalue(value) 681 KeyError: 'MAPI_KEY'