Datasets:
phonix-db
/
phonix-full

Dataset card Data Studio Files
xet
 Community
1
mp_id
large_string
input_dir
large_string
formula
large_string
spg_number
int64
natoms_prim
int64
natoms_conv
int64
natoms_sc
int64
trans_conv2prim
large_string
trans_conv2sc
large_string
structure
large_string
volume[A^3]
float64
nac
int64
volume_relaxation
int64
scph
int64
four
int64
kappa_type
large_string
qmesh
large_string
kp[W/mK]
float64
kc[W/mK]
float64
klat[W/mK]
float64
min_phfreq[cm^-1]
float64
max_phfreq[cm^-1]
float64
fc2_error[%]
float64
fc3_error[%]
float64
calc_time[sec]
float64
mp-1000
mp-1000
BaTe
225
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 3.4848249349999993, 3.4848249349999993], [3.4848249349999993, 0.0, 3.4848249349999993], [3.4848249349999993, 3.4848249349999993, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["Te", "Ba"], "pbc": [true, true, true]}
84.639462
2
0
0
0
3ph
16x16x16
5.385133
0.0333
5.418433
0
120.5538
1.11169
0.210506
1,554.47
mp-111
mp-111
Ne
225
1
4
108
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 3]]
{"cell": [[0.0, 2.3368254431267275, 2.3368254431267275], [2.3368254431267275, 0.0, 2.3368254431267275], [2.3368254431267275, 2.3368254431267275, 0.0]], "positions": [[0.0, 0.0, 0.0]], "symbols": ["Ne"], "pbc": [true, true, true]}
25.521654
2
1
0
0
3ph
24x24x24
1.3213
0.0062
1.3275
0
45.38689
92.6643
64.2398
5,506.92
mp-111
mp-111-2
Ne
225
1
4
108
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 3]]
{"cell": [[0.0, 2.275278705, 2.275278705], [2.275278705, 0.0, 2.275278705], [2.275278705, 2.275278705, 0.0]], "positions": [[0.0, 0.0, 0.0]], "symbols": ["Ne"], "pbc": [true, true, true]}
23.55775
2
0
0
0
null
null
null
null
null
-16.17707
47.16004
5.26701
null
253.86
mp-137
mp-137
Ge
96
12
12
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.903633535501496, 0.0, 0.0], [0.0, 5.903633535501496, 0.0], [0.0, 0.0, 6.982174493464877]], "positions": [[0.59013853, 0.59013853, 0.0], [0.9098614700000002, 0.09013853000000001, 0.7500000000000001], [0.09013853000000001, 0.9098614700000002, 0.25], [0.40986147000000017, 0.40986147000000017, 0.5], [0.6727585...
243.348952
2
1
0
0
null
null
null
null
null
-2.703255
284.7671
1.26724
null
157,882.38
mp-137
mp-137-2
Ge
96
12
12
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.89250016, 0.0, 0.0], [0.0, 5.89250016, 0.0], [0.0, 0.0, 6.96900715]], "positions": [[0.5901385299999998, 0.5901385299999998, 0.0], [0.9098614700000002, 0.0901385299999999, 0.75], [0.0901385299999999, 0.9098614700000002, 0.25], [0.40986147000000017, 0.40986147000000017, 0.5], [0.6727585600000001, 0.87058736...
241.974787
2
0
0
0
null
null
null
null
null
-2.63083
284.7633
1.26862
null
17,678.16
mp-14
mp-14
Se
1
3
3
144
[[1.0, -5.997821952458876e-17, 4.849257440068566e-21], [0.0, 1.0, -1.1844971684587246e-20], [0.0, 0.0, 0.9999999999999999]]
[[4, 0, 0], [0, 4, 0], [0, 0, 3]]
{"cell": [[4.03009627, 0.0, 0.0], [-2.01502973, 3.49018732, 0.0], [-5.88499999997e-05, -4.36399999999e-05, 5.133314539999994]], "positions": [[0.7501685199999992, 0.7501709099999982, 0.3333315599999996], [0.2498321400000001, 7.099999999999999e-07, 0.66666798], [0.9999983299999992, 0.2498283699999994, 4.6e-07]], "symbol...
72.204129
2
0
0
0
null
null
null
null
null
-15.20353
221.4348
1.28032
null
7,924.24
mp-147
mp-147
Se
148
6
18
144
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.350898851112131, 3.0893428920960475, 1.5103773945789962], [-5.350898851112131, 3.0893428920960475, 1.5103773945789962], [-0.0, -6.178685784192095, 1.5103773945789962]], "positions": [[0.1691226033333333, 0.9106781100000008, 0.3053686866666659], [0.30536868666666606, 0.16912260333333334, 0.9106781100000004]...
149.806129
2
1
0
0
3ph
13x13x13
1.4168
0.1173
1.5341
0
241.3993
1.37083
1.11232
14,873.84
mp-147
mp-147-2
Se
148
6
18
144
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.349588425260756, 3.088586317378004, 1.5100066633333329], [-5.349588425260757, 3.088586317378004, 1.5100066633333329], [1e-16, -6.177172634756008, 1.5100066633333329]], "positions": [[0.16912257666666694, 0.91067816, 0.30536870333333327], [0.3053687033333334, 0.1691225766666668, 0.91067816], [0.91067816, 0....
149.696011
2
0
0
0
3ph
13x13x13
1.3106
0.1204
1.431
0
241.6585
1.36871
1.08215
7,541.88
mp-149
mp-149
Si
227
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.718160530688804, 2.718160530688804], [2.718160530688804, 0.0, 2.718160530688804], [2.718160530688804, 2.718160530688804, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.75, 0.75, 0.75]], "symbols": ["Si", "Si"], "pbc": [true, true, true]}
40.165696
2
1
0
0
3ph
21x21x21
121.6084
0.026367
121.634767
0
509.4442
0.564307
0.065175
1,324.31
mp-149
mp-149-2
Si
227
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.71728628, 2.71728628], [2.71728628, 0.0, 2.71728628], [2.71728628, 2.71728628, 0.0]], "positions": [[0.4999999999999999, 0.4999999999999999, 0.4999999999999999], [0.7500000000000001, 0.7500000000000001, 0.7499999999999999]], "symbols": ["Si", "Si"], "pbc": [true, true, true]}
40.126953
2
0
0
0
3ph
21x21x21
121.6645
0.0227
121.6872
0
509.9238
0.564374
0.065066
1,461.91
mp-154
mp-154
N2
198
8
8
64
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.790047675920018, 0.0, 0.0], [0.0, 5.790047675920018, 0.0], [0.0, 0.0, 5.790047675920018]], "positions": [[0.0554633399999998, 0.0554633399999998, 0.0554633399999998], [0.4445366600000002, 0.9445366600000002, 0.5554633399999998], [0.5554633399999998, 0.4445366600000002, 0.9445366600000002], [0.9445366600000...
194.109334
2
1
0
0
3ph
12x12x12
0.0256
0.1845
0.2101
0
2,430.408
1.86388
0.262661
26,489.99
mp-160
mp-160
B
166
12
36
144
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[2.4392950852194737, 1.408327674084394, 4.170123856666667], [-2.4392950852194737, 1.408327674084394, 4.170123856666667], [-0.0, -2.816655348168788, 4.170123856666667]], "positions": [[0.9893283500000006, 0.3462022000000007, 0.9893283500000005], [0.3462022000000005, 0.9893283500000003, 0.9893283500000005], [0....
85.954429
2
0
0
0
3ph
16x16x16
101.5017
0.2388
101.7405
0
1,183.384
1.39785
0.37047
33,558.97
mp-160
mp-160-2
B
166
12
36
144
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[2.4394468669818696, 1.4084153053257715, 4.170383669418136], [-2.4394468669818696, 1.4084153053257715, 4.170383669418136], [-0.0, -2.816830610651543, 4.170383669418136]], "positions": [[0.9893283400000006, 0.3462022100000001, 0.9893283400000005], [0.3462022100000002, 0.9893283400000004, 0.9893283400000007], [...
85.970482
2
1
0
0
3ph
16x16x16
103.453233
0.2525
103.705733
0
1,183.118
1.39787
0.370999
41,340.48
mp-165
mp-165
Si
194
4
4
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[3.8290014282295424, 0.0, 0.0], [-1.9145007141147712, 3.3160125079736815, 0.0], [0.0, 0.0, 6.324208597420664]], "positions": [[0.3333333333333333, 0.6666666666666666, 0.9371116999999994], [0.6666666666666667, 0.3333333333333333, 0.43711169999999955], [0.3333333333333333, 0.6666666666666667, 0.5628883000000006...
80.298582
2
1
0
0
3ph
19x19x11
94.483367
0.036567
94.519933
0
503.2166
1.46256
0.265057
9,474.08
mp-165
mp-165-2
Si
194
4
4
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[3.8277729747403377, 0.0, 0.0], [-1.9138864873701689, 3.3149486360446625, 0.0], [0.0, 0.0, 6.32217965]], "positions": [[0.3333333333333331, 0.6666666666666666, 0.9371117000000002], [0.6666666666666663, 0.3333333333333333, 0.4371117], [0.3333333333333331, 0.6666666666666667, 0.5628882999999999], [0.66666666666...
80.221321
2
0
0
0
3ph
19x19x11
92.925433
0.038933
92.964367
0
503.7078
1.46301
0.268724
5,199.18
mp-189
mp-189
SiRu
198
8
8
64
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.690829167642732, 0.0, 0.0], [0.0, 4.690829167642732, 0.0], [0.0, 0.0, 4.690829167642732]], "positions": [[0.16146761, 0.33853239, 0.66146761], [0.33853239, 0.66146761, 0.1614676099999999], [0.66146761, 0.16146761, 0.33853239], [0.83853239, 0.83853239, 0.83853239], [0.8682933899999998, 0.6317066100000002, 0...
103.216434
2
1
0
0
null
null
null
null
null
-6.664155
475.9689
1.01772
null
11,844.67
mp-189
mp-189-2
SiRu
198
8
8
64
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.68474769, 0.0, 0.0], [0.0, 4.68474769, 0.0], [0.0, 0.0, 4.68474769]], "positions": [[0.16146761, 0.33853239, 0.66146761], [0.33853239, 0.66146761, 0.1614676099999999], [0.66146761, 0.16146761, 0.33853239], [0.83853239, 0.83853239, 0.83853239], [0.8682933899999999, 0.6317066100000002, 0.3682933899999999], [...
102.815506
2
0
0
0
null
null
null
null
null
-6.660729
475.968
1.01863
null
1,309.2
mp-19
mp-19
Te
5
3
6
144
[[0.5, 0.5, 3.3324929354212187e-20], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 4, 0], [0, 0, 3]]
{"cell": [[3.7299937826787763, -2.1618781258332076, 0.0], [3.7299937826787763, 2.1618781258332076, 0.0], [-0.0110202286258912, 0.0, 5.955001632797061]], "positions": [[0.0011175699999988154, 0.28696839000000024, 0.33324657], [0.7130316099999997, 0.9988824300000008, 0.66675343], [0.2858498399999998, 0.7141501600000002, ...
96.039789
2
1
0
0
null
null
null
null
null
-9.991931
159.1953
0.859627
null
18,249.09
mp-19
mp-19-2
Te
5
3
6
144
[[0.5, 0.5, 3.3324929354212187e-20], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 4, 0], [0, 0, 3]]
{"cell": [[3.72770282, -2.1605503, 0.0], [3.72770282, 2.1605503, 0.0], [-0.0110134599999995, 0.0, 5.951344070000005]], "positions": [[0.0011175699999997257, 0.2869683900000001, 0.33324657], [0.7130316099999995, 0.9988824300000007, 0.6667534299999998], [0.2858498400000002, 0.7141501599999996, 0.0]], "symbols": ["Te", "T...
95.862934
2
0
0
0
null
null
null
null
null
-10.7954
159.701
1.01062
null
2,687.75
mp-200
mp-200
LaP7
14
32
32
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 1, 0], [0, 0, 2]]
{"cell": [[6.9381813019213965, 0.0, 0.0], [0.0, 11.506284965096475, 0.0], [-6.532988100687761, 0.0, 7.828413286868647]], "positions": [[0.21743427000000054, 0.21870038000000036, 0.25192350999999963], [0.7825657299999996, 0.7187003800000002, 0.2480764900000005], [0.78256573, 0.7812996199999994, 0.748076490000001], [0.21...
624.963301
2
1
0
0
3ph
11x6x7
4.3618
0.3334
4.6952
0
478.5206
1.56894
0.472833
190,765.38
mp-200
mp-200-2
LaP7
14
32
32
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 1, 0], [0, 0, 2]]
{"cell": [[6.934925581704199, 0.0, 0.0], [0.0, 11.50088482, 0.0], [-6.529922294691753, 0.0, 7.824739603863187]], "positions": [[0.7174342550000001, 0.21870035, 0.2519235400000001], [0.28256574499999976, 0.7187003499999999, 0.24807645999999986], [0.28256574499999987, 0.78129965, 0.7480764599999999], [0.7174342550000001,...
624.083863
2
0
0
0
3ph
11x6x7
4.4294
0.1034
4.5328
0
479.5696
1.56892
0.479644
128,969.7
mp-216
mp-216
Sc2O3
206
40
80
80
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-4.90337041, 4.90337041, 4.90337041], [4.90337041, -4.90337041, 4.90337041], [4.90337041, 4.90337041, -4.90337041]], "positions": [[0.5460705700000005, 0.5354776300000003, 0.77262786], [0.7265572899999996, 0.98940706, 0.9539294299999996], [0.72737214, 0.2628497700000003, 0.7734427100000003], [0.9645223699999...
471.567751
2
0
0
0
3ph
9x9x9
8.053667
0.822
8.875667
0
696.088
0.901179
0.663102
107,936.68
mp-216
mp-216-2
Sc2O3
206
40
80
80
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-4.9055455417739635, 4.9055455417739635, 4.9055455417739635], [4.9055455417739635, -4.9055455417739635, 4.9055455417739635], [4.9055455417739635, 4.9055455417739635, -4.9055455417739635]], "positions": [[0.5460713499999998, 0.5354786199999999, 0.7726271700000003], [0.7265558200000003, 0.98940727, 0.953928650...
472.19559
2
1
0
0
3ph
9x9x9
8.0854
0.826567
8.911967
0
695.0561
0.888949
0.69054
174,189.99
mp-218
mp-218
Sm2O3
206
40
80
80
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-5.432447769999999, 5.432447769999999, 5.432447769999999], [5.432447769999999, -5.432447769999999, 5.432447769999999], [5.432447769999999, 5.432447769999999, -5.432447769999999]], "positions": [[0.25946799000000065, 0.9883445000000003, 0.5289381900000002], [0.5289381899999999, 0.25946799000000015, 0.98834450...
641.278486
2
0
0
0
3ph
8x8x8
6.2165
0.501767
6.718267
0
582.5608
0.818479
0.822439
66,291.02
mp-223
mp-223
GeO2
154
9
9
72
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.9855897789919155, 0.0, 0.0], [-2.4927948894959577, 4.317647401455043, 0.0], [0.0, 0.0, 5.69019276]], "positions": [[0.6055361300000002, 0.69512252, 0.7546729899999999], [0.08958638999999978, 0.3944638699999998, 0.0880063233333332], [0.30487748, 0.9104136100000001, 0.42133965666666645], [0.69512252, 0.60553...
122.487196
2
0
0
0
null
null
null
null
null
-31.6449
919.9018
1.76873
null
13,642.29
mp-223
mp-223-2
GeO2
154
9
9
72
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.995776929752884, 0.0, 0.0], [-2.497888464876442, 4.326469732806224, 0.0], [0.0, 0.0, 5.701819639481612]], "positions": [[0.6055361300000003, 0.69512252, 0.7546729899999998], [0.08958638999999984, 0.39446386999999994, 0.088006323333333], [0.30487748, 0.9104136100000003, 0.4213396566666665], [0.69512252, 0.6...
123.239573
2
1
0
0
null
null
null
null
null
-30.60805
911.064
1.76193
null
null
mp-224
mp-224
WS2
194
6
6
150
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[5, 0, 0], [0, 5, 0], [0, 0, 1]]
{"cell": [[3.144468458470411, 0.0, 0.0], [-1.5722342292352054, 2.723189566434269, 0.0], [0.0, 0.0, 12.81975986]], "positions": [[0.6666666666666666, 0.3333333333333333, 0.25], [0.3333333333333333, 0.6666666666666666, 0.75], [0.6666666666666666, 0.3333333333333333, 0.6276219999999998], [0.3333333333333333, 0.66666666666...
109.775395
2
0
0
0
3ph
23x23x5
110.193
0.016067
110.209067
0
436.2348
0.850701
0.511008
14,187.09
mp-226
mp-226
FeS2
205
12
12
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.328729774460648, 0.0, 0.0], [0.0, 5.328729774460648, 0.0], [0.0, 0.0, 5.328729774460648]], "positions": [[0.8819423399999998, 0.6180576600000002, 0.3819423399999999], [0.6180576600000002, 0.3819423399999998, 0.8819423399999998], [0.3819423399999997, 0.8819423399999998, 0.6180576600000001], [0.1180576600000...
151.311206
2
1
0
0
3ph
13x13x13
58.3832
0.1419
58.5251
0
471.8902
1.04396
0.6814
14,661.68
mp-230
mp-230
SbO2
33
24
24
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 1]]
{"cell": [[5.47057337, 0.0, 0.0], [0.0, 4.8403981, 0.0], [0.0, 0.0, 11.77497749]], "positions": [[0.349702345, 0.166817335, 0.4051827300000002], [0.650297655, 0.833182665, 0.9051827300000002], [0.849702345, 0.333182665, 0.4051827300000002], [0.150297655, 0.666817335, 0.9051827300000002], [0.0757080850000003, 0.80447801...
311.798495
2
0
0
0
null
null
null
null
null
-68.19949
796.1544
1.30451
null
76,184.96
mp-230
mp-230-2
SbO2
33
24
24
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 1]]
{"cell": [[5.47599103755024, 0.0, 0.0], [0.0, 4.845191686694297, 0.0], [0.0, 0.0, 11.78663859188782]], "positions": [[0.3497023449999999, 0.1668173349999996, 0.4051827300000004], [0.6502976550000001, 0.8331826650000003, 0.9051827300000004], [0.8497023449999999, 0.3331826650000004, 0.4051827300000004], [0.15029765500000...
312.725762
2
1
0
0
null
null
null
null
null
-68.00203
791.7516
1.30519
null
null
mp-236
mp-236
SN
14
8
8
144
[[1.0, 0.0, 5.974702502194037e-18], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[4.228436369999999, 0.0, 0.0], [0.0, 3.79605032, 0.0], [-2.164912710000001, 0.0, 8.048656170000005]], "positions": [[0.2119698200000002, 0.1209666299999998, 0.10727664999999931], [0.7880301799999998, 0.6209666299999994, 0.3927233500000007], [0.7880301799999998, 0.8790333699999997, 0.8927233500000011], [0.2119...
129.191855
2
0
0
0
3ph
17x19x8
0.844533
0.185333
1.029867
0
942.8183
2.29546
0.586907
63,905.46
mp-239
mp-239
BaS3
113
8
8
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 4]]
{"cell": [[6.82492908, 0.0, 0.0], [0.0, 6.82492908, 0.0], [0.0, 0.0, 4.12340467]], "positions": [[0.1807996300000003, 0.6807996300000002, 0.4834129699999998], [0.6807996300000002, 0.8192003699999999, 0.5165870300000002], [0.0, 0.5, 0.21016894], [0.5, 0.0, 0.7898310599999998], [0.8192003699999999, 0.3192003699999998, 0....
192.066775
2
0
0
0
null
null
null
null
null
-3.416026
459.465
1.11079
null
8,038.94
mp-239
mp-239-2
BaS3
113
8
8
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 4]]
{"cell": [[6.828120189699573, 0.0, 0.0], [0.0, 6.828120189699573, 0.0], [0.0, 0.0, 4.125332636794008]], "positions": [[0.18079963, 0.68079963, 0.4834129699999999], [0.68079963, 0.81920037, 0.5165870300000002], [0.0, 0.5, 0.21016894], [0.5, 0.0, 0.78983106], [0.81920037, 0.31920037, 0.4834129699999999], [0.31920037, 0.1...
192.336313
2
1
0
0
null
null
null
null
null
-3.410723
458.1612
1.11488
null
23,278.22
mp-24
mp-24
C
206
8
16
128
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[-2.225854365, 2.225854365, 2.225854365], [2.225854365, -2.225854365, 2.225854365], [2.225854365, 2.225854365, -2.225854365]], "positions": [[0.3112093599999994, 0.3112093599999994, 0.3112093599999994], [2.8847000239085153e-18, 0.18879064000000056, 0.5], [0.18879064000000056, 0.5, 0.0], [0.5, 0.0, 0.188790640...
44.111338
2
0
0
0
3ph
20x20x20
352.8247
0.2705
353.0952
0
1,349.042
1.1809
0.389523
14,198.66
mp-241
mp-241
CdF2
225
3
12
96
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.69805671, 2.69805671], [2.69805671, 0.0, 2.69805671], [2.69805671, 2.69805671, 0.0]], "positions": [[0.75, 0.75, 0.75], [0.25, 0.25, 0.25], [0.0, 0.0, 0.0]], "symbols": ["F", "F", "Cd"], "pbc": [true, true, true]}
39.281062
2
0
0
0
3ph
21x21x21
4.1179
0.245733
4.363633
0
395.937
0.831332
0.737159
39,924.67
mp-241
mp-241-2
CdF2
225
3
12
96
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.7011530426532944, 2.7011530426532944], [2.7011530426532944, 0.0, 2.7011530426532944], [2.7011530426532944, 2.7011530426532944, 0.0]], "positions": [[0.7500000000000001, 0.7500000000000001, 0.7500000000000001], [0.25000000000000017, 0.2500000000000001, 0.24999999999999992], [0.0, 0.0, 0.0]], "symbols":...
39.416456
2
1
0
0
3ph
21x21x21
3.7999
0.2481
4.048
0
394.0007
0.833147
0.22274
51,223.64
mp-243
mp-243
KC
142
16
32
128
[[-0.49999999999999994, 0.49999999999999994, 0.49999999999999994], [0.49999999999999994, -0.49999999999999994, 0.49999999999999994], [0.49999999999999994, 0.49999999999999994, -0.49999999999999994]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[-3.77459309, 3.77459309, 7.206925084999998], [3.77459309, -3.77459309, 7.206925084999998], [3.77459309, 3.77459309, -7.206925084999998]], "positions": [[0.12500000000000025, 0.06564246000000015, 0.4406424600000004], [0.8156424600000003, 0.8750000000000003, 0.4406424600000007], [0.4343575399999998, 0.37500000...
410.724188
2
0
0
0
3ph
9x9x9
0.996033
0.254433
1.250467
0
1,840.207
1.96096
0.737782
16,296.18
mp-25
mp-25-2
N2
205
8
8
64
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.79004768112586, 0.0, 0.0], [0.0, 5.79004768112586, 0.0], [0.0, 0.0, 5.79004768112586]], "positions": [[0.55546387, 0.55546387, 0.55546387], [0.9445361299999998, 0.4445361299999999, 0.0554638700000001], [0.0554638700000001, 0.9445361299999998, 0.4445361299999999], [0.4445361299999999, 0.0554638700000001, 0....
194.109334
2
1
0
0
3ph
12x12x12
0.0247
0.1848
0.2095
0
2,430.4
1.86449
0.262353
25,937.99
mp-252
mp-252
BeTe
216
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.806461749999999, 2.806461749999999], [2.806461749999999, 0.0, 2.806461749999999], [2.806461749999999, 2.806461749999999, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.75, 0.75, 0.75]], "symbols": ["Be", "Te"], "pbc": [true, true, true]}
44.208663
2
0
0
0
3ph
20x20x20
88.460667
0.005
88.465667
0
543.3403
0.580017
0.015852
4,746.67
mp-252
mp-252-2
BeTe
216
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.806713857848051, 2.806713857848051], [2.806713857848051, 0.0, 2.806713857848051], [2.806713857848051, 2.806713857848051, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.75, 0.75, 0.75]], "symbols": ["Be", "Te"], "pbc": [true, true, true]}
44.220578
2
1
0
0
3ph
20x20x20
88.477033
0.004367
88.4814
0
543.1766
0.580449
0.073338
6,148.88
mp-254
mp-254
NdF3
165
24
24
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[6.966237497712644, 0.0, 0.0], [-3.483118748856322, 6.03293864181489, 0.0], [0.0, 0.0, 7.173882700000005]], "positions": [[0.0, 0.0, 0.75], [0.0, 0.0, 0.25], [0.3333333333333333, 0.6666666666666666, 0.6803645150000004], [0.6666666666666666, 0.3333333333333333, 0.8196354849999997], [0.6666666666666667, 0.33333...
301.495932
2
0
0
0
null
null
null
null
null
-53.99428
465.1725
1.24103
null
34,625.21
mp-254
mp-254-2
NdF3
165
24
24
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[6.974110848924687, 0.0, 0.0], [-3.4870554244623433, 6.039757163977436, 0.0], [0.0, 0.0, 7.181990734422658]], "positions": [[0.0, 0.0, 0.7499999999999997], [0.0, 0.0, 0.25], [0.3333333333333333, 0.6666666666666666, 0.6803645499999998], [0.6666666666666666, 0.3333333333333333, 0.8196354500000002], [0.666666666...
302.519354
2
1
0
0
null
null
null
null
null
-54.40236
462.8154
1.24816
null
null
mp-267
mp-267
Te2Ru
58
6
6
144
[[1.0, 0.0, 0.0], [0.0, 0.9999999999999999, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 4]]
{"cell": [[5.25749545, 0.0, 0.0], [0.0, 6.380138369999999, 0.0], [0.0, 0.0, 4.01694309]], "positions": [[0.2220049899999998, 0.36594329000000003, 0.0], [0.7779950099999999, 0.6340567100000002, 0.0], [0.7220049899999998, 0.1340567100000001, 0.5], [0.2779950100000002, 0.8659432900000004, 0.5], [0.0, 0.0, 0.0], [0.4999999...
134.742525
2
0
0
0
3ph
13x11x17
28.5325
0.023333
28.555833
0
273.7262
0.942486
0.729326
17,877.07
mp-286
mp-286
YbSe
225
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.89858091, 2.89858091], [2.89858091, 0.0, 2.89858091], [2.89858091, 2.89858091, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Se", "Yb"], "pbc": [true, true, true]}
48.706428
2
0
0
0
3ph
19x19x19
10.2833
0.0223
10.3056
0
191.655
1.13846
0.239491
21,349.65
mp-288
mp-288
PtS
131
4
4
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[3.47005009, 0.0, 0.0], [0.0, 3.47005009, 0.0], [0.0, 0.0, 6.06443558]], "positions": [[0.5, 0.0, 0.4999999999999997], [0.0, 0.5, 0.0], [0.0, 0.0, 0.7499999999999999], [0.0, 0.0, 0.24999999999999986]], "symbols": ["Pt", "Pt", "S", "S"], "pbc": [true, true, true]}
73.023371
2
0
0
0
3ph
20x20x11
63.060567
0.026167
63.086733
0
480.6166
1.06608
0.635281
5,711.84
mp-294
mp-294
UO3
15
32
64
128
[[0.5, 0.5, 8.38926853112557e-18], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[4.87872923, -4.878686355000001, 0.0], [4.87872923, 4.878686355000001, 0.0], [-4.878727559999999, 0.0, 9.82139677]], "positions": [[0.0, 0.0, 0.5], [0.0, 0.0, 0.0], [0.9999999999999998, 0.5, 0.0], [0.5, 0.0, 0.5], [0.43894781999999943, 0.18894826000000003, 0.8778954700000001], [0.18894825999999978, 0.43894781...
467.533641
2
0
0
0
null
null
null
null
null
-68.05052
917.193
1.50181
null
178,221.63
mp-304
mp-304
Ca2Ge
62
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[7.48956236, 0.0, 0.0], [0.0, 4.81500924, 0.0], [0.0, 0.0, 8.95544115]], "positions": [[0.84319398, 0.75, 0.5751207699999998], [0.15680602, 0.25, 0.4248792300000002], [0.3431939800000001, 0.75, 0.9248792300000002], [0.65680602, 0.25, 0.07512076999999981], [0.9815465899999999, 0.75, 0.1805615800000001], [0.018...
322.953913
2
0
0
0
3ph
9x14x8
1.5247
0.185433
1.710133
0
239.332
0.858458
0.421926
98,103.59
mp-306
mp-306-2
B2O3
152
15
15
135
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 1]]
{"cell": [[4.35953637358266, 0.0, 0.0], [-2.17976818679133, 3.77546924824487, 0.0], [0.0, 0.0, 8.356458279557119]], "positions": [[0.3977148200000004, 0.2340271700000002, 0.7254014599999998], [0.7659728299999997, 0.16368765, 0.0587347933333331], [0.8363123499999998, 0.6022851799999994, 0.3920681266666666], [0.16368765,...
137.541416
2
1
0
0
null
null
null
null
null
-76.93781
1,545.466
1.85203
null
null
mp-315
mp-315
PbF2
225
3
12
96
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.9464171950000004, 2.9464171950000004], [2.9464171950000004, 0.0, 2.9464171950000004], [2.9464171950000004, 2.9464171950000004, 0.0]], "positions": [[0.7500000000000002, 0.7500000000000002, 0.7499999999999997], [0.25000000000000006, 0.25000000000000006, 0.24999999999999986], [0.0, 0.0, 0.0]], "symbols"...
51.157901
2
0
0
0
3ph
19x19x19
1.3438
0.2067
1.5505
0
327.1336
0.686553
0.09252
60,678.46
mp-334
mp-334
LaF3
185
24
24
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[7.1197407073826415, 0.0, 0.0], [-3.5598703536913208, 6.165876320951557, 0.0], [0.0, 0.0, 7.29046225]], "positions": [[0.6666666666666664, 0.3333333333333333, 0.79355304], [0.3333333333333332, 0.6666666666666666, 0.29355304000000015], [0.6666666666666664, 0.3333333333333333, 0.29355304000000015], [0.333333333...
320.047215
2
0
0
0
null
null
null
null
null
-74.5311
449.1071
1.12751
null
67,714.73
mp-334
mp-334-2
LaF3
185
24
24
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[7.128040660194266, 0.0, 0.0], [-3.564020330097133, 6.173064290936636, 0.0], [0.0, 0.0, 7.298961224209439]], "positions": [[0.6666666666666666, 0.3333333333333333, 0.2064469600000001], [0.3333333333333333, 0.6666666666666666, 0.7064469600000001], [0.6666666666666666, 0.3333333333333333, 0.7064469600000001], [...
321.167821
2
1
0
0
null
null
null
null
null
-75.52944
447.6951
1.15546
null
null
mp-341
mp-341
PbF4
139
5
10
80
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[-2.15597626, 2.15597626, 4.07023236], [2.15597626, -2.15597626, 4.07023236], [2.15597626, 2.15597626, -4.07023236]], "positions": [[0.75679754, 0.75679754, 0.0], [0.5, 0.0, 0.5], [0.0, 0.5, 0.5], [0.24320245999999998, 0.24320246, 0.0], [0.0, 0.0, 0.0]], "symbols": ["F", "F", "F", "F", "Pb"], "pbc": [true, tr...
75.677564
2
0
0
0
3ph
17x17x17
3.1
0.218333
3.318333
0
610.4816
1.97873
0.600604
5,218.5
mp-341
mp-341-2
PbF4
139
5
10
80
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[-2.1590577957556993, 2.1590577957556993, 4.076049941011464], [2.1590577957556993, -2.1590577957556993, 4.076049941011464], [2.1590577957556993, 2.1590577957556993, -4.076049941011464]], "positions": [[0.7567975400000002, 0.7567975400000002, 6.8367960940911604e-18], [0.5, 0.0, 0.5], [0.0, 0.5, 0.5], [0.243202...
76.002526
2
1
0
0
3ph
16x16x16
3.130533
0.1999
3.330433
0
606.3041
1.98544
0.5412
8,620.83
mp-358
mp-358
HgTe
5
6
12
144
[[0.5, 0.5, 1.011041681059186e-32], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[3.8764141, -2.2634111, 0.0], [3.8764141, 2.2634111, 0.0], [-0.08748661, 0.0, 10.137145119999998]], "positions": [[0.6454838600000001, 0.35451613999999987, 0.0], [0.3505659500000002, 0.0010122699999998864, 0.6665126800000002], [0.9989877300000002, 0.6494340500000001, 0.3334873199999998], [0.5478301149999998, ...
177.884974
2
0
0
0
null
null
null
null
null
-1.822078
173.071
1.00424
null
16,344.62
mp-361
mp-361
Cu2O
224
6
6
48
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.23328002, 0.0, 0.0], [0.0, 4.23328002, 0.0], [0.0, 0.0, 4.23328002]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0], [0.25, 0.25, 0.7500000000000004], [0.7500000000000004, 0.25, 0.25], [0.25, 0.7500000000000004, 0.25], [0.7500000000000004, 0.7500000000000004, 0.7500000000000004]], "symbols": ["O", "O", "C...
75.863171
2
0
0
0
3ph
16x16x16
3.0551
0.1054
3.1605
0
673.8927
0.919125
0.137008
43,322.82
mp-361
mp-361-2
Cu2O
224
6
6
48
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.235063557503747, 0.0, 0.0], [0.0, 4.235063557503747, 0.0], [0.0, 0.0, 4.235063557503747]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0], [0.25, 0.25, 0.75], [0.75, 0.25, 0.25], [0.25, 0.75, 0.25], [0.75, 0.75, 0.75]], "symbols": ["O", "O", "Cu", "Cu", "Cu", "Cu"], "pbc": [true, true, true]}
75.959098
2
1
0
0
3ph
16x16x16
3.1043
0.155933
3.260233
0
672.5637
0.912224
0.141457
17,979.53
mp-370
mp-370-2
CdS
225
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.7049798810169343, 2.7049798810169343], [2.7049798810169343, 0.0, 2.7049798810169343], [2.7049798810169343, 2.7049798810169343, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Cd", "S"], "pbc": [true, true, true]}
39.584222
2
1
0
0
null
null
null
null
null
-212.1731
275.29
1.56622
null
5,490.86
mp-380
mp-380
ZnSe
186
4
4
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[3.977104060236325, 0.0, 0.0], [-1.9885520301181625, 3.4442731496588936, 0.0], [0.0, 0.0, 6.53358842]], "positions": [[0.33333333333333304, 0.6666666666666665, 0.9994844500000004], [0.6666666666666663, 0.33333333333333326, 0.49948445000000036], [0.33333333333333304, 0.6666666666666665, 0.6255155499999997], [0...
89.498615
2
0
0
0
3ph
18x18x11
17.030667
0.040433
17.0711
0
245.5615
1.7009
0.430374
20,385.88
mp-380
mp-380-2
ZnSe
186
4
4
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[3.9823034622026343, 0.0, 0.0], [-1.9911517311013172, 3.448775963846204, 0.0], [0.0, 0.0, 6.542130283341719]], "positions": [[0.3333333333333333, 0.6666666666666666, 0.99948445], [0.6666666666666667, 0.3333333333333333, 0.49948445], [0.3333333333333333, 0.6666666666666666, 0.6255155499999996], [0.666666666666...
89.850091
2
1
0
0
3ph
18x18x11
16.536667
0.038533
16.5752
0
244.2748
1.69653
0.427022
30,679.93
mp-382
mp-382
Th3As4
220
14
28
28
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-4.3963514, 4.3963514, 4.3963514], [4.3963514, -4.3963514, 4.3963514], [4.3963514, 4.3963514, -4.3963514]], "positions": [[0.875, 0.25, 0.125], [0.125, 0.875, 0.25], [0.375, 0.625, 0.75], [0.25, 0.125, 0.875], [0.75, 0.375, 0.625], [0.625, 0.75, 0.375], [0.4999999999999998, 0.0, 0.6581478199999998], [0.15814...
339.88906
2
0
0
0
3ph
10x10x10
2.916133
0.0864
3.002533
0
195.1182
0.910212
1.07498
2,999.83
mp-383
mp-383
Rb2Te
62
12
12
144
[[0.9999999999999999, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[8.928273509999995, 0.0, 0.0], [0.0, 5.499151729999998, 0.0], [0.0, 0.0, 10.896734329999996]], "positions": [[0.9708073600000003, 0.75, 0.8255037199999999], [0.0291926399999997, 0.25, 0.17449628000000034], [0.47080736000000034, 0.75, 0.6744962800000003], [0.5291926399999998, 0.25, 0.3255037199999997], [0.8509...
535.007107
2
0
0
0
3ph
8x13x6
0.285533
0.080267
0.3658
0
119.9956
0.930246
0.367083
24,167.34
mp-384
mp-384
MgP4
14
10
10
120
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[5.12731458, 0.0, 0.0], [0.0, 5.05681351, 0.0], [-1.1314649499999994, 0.0, 7.43744116]], "positions": [[0.0, 0.5, 0.5], [0.0, 0.0, 0.0], [0.7488730100000001, 0.20774680999999967, 0.24558734], [0.2511269899999999, 0.7077468099999997, 0.25441266], [0.2511269899999999, 0.7922531900000002, 0.75441266], [0.7488730...
192.837035
2
0
0
0
3ph
14x14x9
7.019767
0.203867
7.223633
0
482.838
1.03518
0.405478
44,176.02
mp-390
mp-390
TiO2
141
6
12
108
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[3, 0, 0], [0, 3, 0], [0, 0, 1]]
{"cell": [[-1.8871520581067007, 1.8871520581067007, 4.785261260626119], [1.8871520581067007, -1.8871520581067007, 4.785261260626119], [1.8871520581067007, 1.8871520581067007, -4.785261260626119]], "positions": [[0.45743581999999955, 0.9574358199999993, 0.5000000000000001], [0.7074358199999992, 0.7074358199999992, 0.0],...
68.167825
2
1
0
0
3ph
17x17x17
7.686867
0.5365
8.223367
0
849.9394
1.69245
1.13068
34,769.23
mp-390
mp-390-2
TiO2
141
6
12
108
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[3, 0, 0], [0, 3, 0], [0, 0, 1]]
{"cell": [[-1.8864532699999998, 1.8864532699999998, 4.78348934], [1.8864532699999998, -1.8864532699999998, 4.78348934], [1.8864532699999998, 1.8864532699999998, -4.78348934]], "positions": [[0.4574358200000004, 0.9574358200000005, 0.5], [0.7074358200000008, 0.7074358200000004, 3.3403749783338614e-17], [0.04256417999999...
68.092128
2
0
0
0
3ph
17x17x17
7.664567
0.535233
8.1998
0
851.2568
1.69331
1.17782
22,463.78
mp-402
mp-402
CdP2
33
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 3]]
{"cell": [[9.86259385, 0.0, 0.0], [0.0, 5.38472038, 0.0], [0.0, 0.0, 5.14885241]], "positions": [[0.5064977700000001, 0.7712143699999999, 0.4024510800000002], [0.4935022299999998, 0.22878563000000007, 0.9024510800000003], [0.006497770000000199, 0.7287856300000001, 0.4024510800000002], [0.9935022299999998, 0.27121437, 0...
273.441702
2
0
0
0
null
null
null
null
null
-2.473604
464.5156
1.03693
null
13,952.55
mp-402
mp-402-2
CdP2
33
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 3]]
{"cell": [[9.87946530997143, 0.0, 0.0], [0.0, 5.393931759453539, 0.0], [0.0, 0.0, 5.157660301580579]], "positions": [[0.5064977700000001, 0.7712143699999999, 0.4024510799999998], [0.49350223, 0.2287856300000001, 0.9024510799999997], [0.006497770000000201, 0.7287856300000002, 0.4024510799999998], [0.99350223, 0.27121437...
274.847394
2
1
0
0
3ph
7x13x13
6.764433
0.038133
6.802567
-2.472141
460.7324
1.03649
0.382755
76,755.39
mp-406
mp-406
CdTe
216
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 3.240841335000001, 3.240841335000001], [3.240841335000001, 0.0, 3.240841335000001], [3.240841335000001, 3.240841335000001, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.25000000000000067, 0.2500000000000001, 0.24999999999999997]], "symbols": ["Cd", "Te"], "pbc": [true, true, true]}
68.077454
2
0
0
0
3ph
17x17x17
9.874
0.028467
9.902467
0
158.6609
0.644441
0.133115
110,968.33
mp-409
mp-409
NaS
189
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 3]]
{"cell": [[7.590249860073058, 0.0, 0.0], [-3.795124930036529, 6.573349199894548, 0.0], [0.0, 0.0, 5.29441718]], "positions": [[0.3107682599999999, 0.0, 0.0], [0.6892317400000001, 0.6892317400000001, 0.0], [9.885826739305624e-18, 0.3107682599999999, 0.0], [0.6441596599999998, 0.0, 0.5], [0.3558403400000004, 0.3558403400...
264.156277
2
0
0
0
null
null
null
null
null
-3.416753
482.8061
2.13557
null
12,316.91
mp-409
mp-409-2
NaS
189
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 3]]
{"cell": [[7.600323330320171, 0.0, 0.0], [-3.8001616651600854, 6.5820730810328145, 0.0], [0.0, 0.0, 5.301443714688809]], "positions": [[0.3107682600000004, 0.0, 0.0], [0.6892317399999996, 0.6892317399999995, 0.0], [0.0, 0.3107682600000002, 0.0], [0.6441596600000004, 0.0, 0.4999999999999999], [0.3558403399999999, 0.3558...
265.209406
2
1
0
0
null
null
null
null
null
-2.003974
479.9322
2.13854
null
null
mp-415
mp-415
IrN2
14
12
12
144
[[1.0, 0.0, -2.5986566820691543e-17], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.83102228, 0.0, 0.0], [0.0, 4.8827166, 0.0], [-1.5166115100000004, 0.0, 4.62811077]], "positions": [[0.2333036899999999, 0.9999313599999996, 0.2207550099999998], [0.7666963099999999, 0.4999313599999997, 0.2792449900000001], [0.7666963099999999, 6.86400000004e-05, 0.77924499], [0.23330368999999998, 0.5000686...
109.17025
2
0
0
0
3ph
15x14x15
122.399
0.062867
122.461867
0
897.433
1.28797
0.694676
111,381.14
mp-422
mp-422
BeS
216
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.4203087, 2.4203087], [2.4203087, 0.0, 2.4203087], [2.4203087, 2.4203087, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.75, 0.75, 0.75]], "symbols": ["Be", "S"], "pbc": [true, true, true]}
28.355825
2
0
0
0
3ph
23x23x23
176.1944
0.0412
176.2356
0
669.8348
0.661409
0.090321
9,596.77
mp-438
mp-438
Nd2S3
62
20
20
120
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 1]]
{"cell": [[7.38774378, 0.0, 0.0], [0.0, 4.00930971, 0.0], [0.0, 0.0, 15.430974179999998]], "positions": [[0.5062078400000002, 0.25, 0.3899279800000004], [0.49379215999999954, 0.75, 0.6100720199999994], [0.006207840000000099, 0.25, 0.1100720199999996], [0.9937921599999998, 0.75, 0.8899279800000004], [0.8551662699999998,...
457.061642
2
0
0
0
3ph
9x17x4
146.500733
0.1218
146.622533
0
325.4764
0.896028
0.674592
18,085.93
mp-438
mp-438-2
Nd2S3
62
20
20
120
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 1]]
{"cell": [[7.389633544539635, 0.0, 0.0], [0.0, 4.010335293512462, 0.0], [0.0, 0.0, 15.434921537651924]], "positions": [[0.5062078100000005, 0.25, 0.3899279799999995], [0.49379218999999935, 0.75, 0.6100720200000009], [0.006207810000000499, 0.25, 0.1100720200000005], [0.9937921899999995, 0.75, 0.8899279799999995], [0.855...
457.412483
2
1
0
0
3ph
9x17x4
3.4416
0.1222
3.5638
0
325.1717
0.896083
0.684284
31,361.73
mp-441
mp-441
Rb2Te
225
3
12
96
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 4.2139094, 4.2139094], [4.2139094, 0.0, 4.2139094], [4.2139094, 4.2139094, 0.0]], "positions": [[0.25, 0.25, 0.25], [0.75, 0.75, 0.75], [0.0, 0.0, 0.0]], "symbols": ["Rb", "Rb", "Te"], "pbc": [true, true, true]}
149.653052
2
0
0
0
3ph
13x13x13
1.8533
0.0253
1.8786
0
108.4004
0.475672
0.029916
9,437.83
mp-463
mp-463
KF
225
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.6547730699999996, 2.6547730699999996], [2.6547730699999996, 0.0, 2.6547730699999996], [2.6547730699999996, 2.6547730699999996, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["F", "K"], "pbc": [true, true, true]}
37.420726
2
0
0
0
3ph
21x21x21
7.1095
0.069167
7.178667
0
315.9149
1.2802
0.409146
38,386.1
mp-468
mp-468
AlF3
167
8
24
96
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[2.472187766744306, 1.427318272617125, 4.170097196666667], [-2.472187766744306, 1.427318272617125, 4.170097196666667], [-0.0, -2.85463654523425, 4.170097196666667]], "positions": [[0.6731593033333341, 0.24999999999999983, 0.8268406966666662], [0.8268406966666662, 0.6731593033333338, 0.25], [0.7500000000000001...
88.287599
2
0
0
0
3ph
16x16x16
19.075433
0.406233
19.481667
0
794.4069
1.22388
0.796864
29,769.92
mp-468
mp-468-2
AlF3
167
8
24
96
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[2.4751091793939466, 1.4290049509968086, 4.175025048371319], [-2.4751091793939466, 1.4290049509968086, 4.175025048371319], [-0.0, -2.858009901993617, 4.175025048371319]], "positions": [[0.6731593033333331, 0.25, 0.8268406966666665], [0.8268406966666668, 0.6731593033333336, 0.24999999999999972], [0.75, 0.17315...
88.600961
2
1
0
0
3ph
16x16x16
17.617367
0.4229
18.040267
0
789.8702
1.18988
0.728987
21,716.6
mp-47
mp-47
C
194
4
4
128
[[1.0, 1.5033724353860317e-17, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[2.500962431990252, 0.0, 0.0], [-1.250481215995126, 2.1658970000140694, 0.0], [0.0, 0.0, 4.16366086]], "positions": [[0.3333333333333333, 0.6666666666666666, 0.06281362], [0.6666666666666667, 0.3333333333333333, 0.56281362], [0.6666666666666667, 0.3333333333333334, 0.9371863799999999], [0.3333333333333333, 0....
22.553831
2
0
0
0
3ph
30x30x18
1,464.381467
0.0308
1,464.412267
0
1,314.81
1.5385
0.363545
11,983.59
mp-470
mp-470
GeO2
136
6
6
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 4]]
{"cell": [[4.4258931, 0.0, 0.0], [0.0, 4.4258931, 0.0], [0.0, 0.0, 2.88634051]], "positions": [[0.6937256799999999, 0.6937256799999999, 0.0], [0.8062743200000001, 0.19372568, 0.5], [0.30627432, 0.30627432, 0.0], [0.19372568, 0.8062743200000001, 0.5], [0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["O", "O", "O", "O", "G...
56.539167
2
0
0
0
3ph
16x16x24
34.808633
0.1562
34.964833
0
823.0492
1.00475
0.624635
16,694.51
mp-470
mp-470-2
GeO2
136
6
6
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 4]]
{"cell": [[4.427583454227638, 0.0, 0.0], [0.0, 4.427583454227638, 0.0], [0.0, 0.0, 2.88756102351194]], "positions": [[0.69372594, 0.69372594, 0.0], [0.80627406, 0.19372594, 0.4999999999999999], [0.30627406, 0.30627406, 0.0], [0.19372594, 0.80627406, 0.4999999999999999], [0.5, 0.5, 0.4999999999999999], [0.0, 0.0, 0.0]],...
56.606289
2
1
0
0
3ph
16x16x24
37.2441
0.139367
37.383467
0
821.6356
1.00498
0.585338
17,297.47
mp-471
mp-471
CdAs2
98
6
12
144
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 3]]
{"cell": [[-3.9844511650000003, 3.9844511650000003, 2.32720749], [3.9844511650000003, -3.9844511650000003, 2.32720749], [3.9844511650000003, 3.9844511650000003, -2.32720749]], "positions": [[0.7500000000000001, 0.24999999999999992, 0.5], [0.0, 0.0, 0.0], [0.37500000000000033, 0.56649015, 0.6914901500000002], [0.3164901...
147.785598
2
0
0
0
null
null
null
null
null
-2.164309
254.2241
0.994544
null
3,713.11
mp-471
mp-471-2
CdAs2
98
6
12
144
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 3]]
{"cell": [[-3.992914214755676, 3.992914214755676, 2.3321505227952457], [3.992914214755676, -3.992914214755676, 2.3321505227952457], [3.992914214755676, 3.992914214755676, -2.3321505227952457]], "positions": [[0.75, 0.24999999999999978, 0.5], [0.0, 0.0, 0.0], [0.37499999999999983, 0.5664901499999995, 0.6914901499999995]...
148.729298
2
1
0
0
3ph
13x13x13
0.1799
0.1573
0.3372
-2.354128
251.323
0.998952
0.467333
31,664.71
mp-471
mp-471-3
CdAs2
98
6
12
144
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 3]]
{"cell": [[-3.992914214755676, 3.992914214755676, 2.3321505227952457], [3.992914214755676, -3.992914214755676, 2.3321505227952457], [3.992914214755676, 3.992914214755676, -2.3321505227952457]], "positions": [[0.75, 0.24999999999999978, 0.5], [0.0, 0.0, 0.0], [0.37499999999999983, 0.5664901499999995, 0.6914901499999995]...
148.729298
2
1
0
0
3ph
13x13x13
0.1799
0.1573
0.3372
-2.354128
251.323
0.998952
0.467333
31,673.71
mp-473
mp-473-2
Na3P11
60
56
56
112
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[9.737568919092325, 0.0, 0.0], [0.0, 12.375547223255634, 0.0], [0.0, 0.0, 10.248027723463542]], "positions": [[0.5, 0.7418225, 0.25], [0.0, 0.7581775, 0.75], [0.5, 0.2581774999999999, 0.75], [0.0, 0.24182250000000008, 0.25], [0.2552149599999995, 0.9993177399999995, 0.5817140600000001], [0.7552149599999995, 0....
1,234.966701
2
1
0
0
3ph
7x5x7
0.256567
0.0997
0.356267
0
449.1091
1.4658
0.449509
251,737.1
mp-476
mp-476
Ge3N4
227
14
56
56
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[0.0, 4.113931285, 4.113931285], [4.113931285, 0.0, 4.113931285], [4.113931285, 4.113931285, 0.0]], "positions": [[0.625, 0.625, 0.625], [0.125, 0.625, 0.625], [0.625, 0.625, 0.125], [0.625, 0.125, 0.625], [0.0, 0.0, 0.0], [0.25, 0.25, 0.25], [0.38303943, 0.8508817100000002, 0.3830394299999999], [0.86696057, ...
139.251889
2
0
0
0
3ph
13x13x13
41.333
0.262633
41.595633
0
829.8624
1.36372
0.558923
14,688.15
mp-486
mp-486
NiP2
15
6
12
144
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[3.1542934449999995, -2.783476615, 0.0], [3.1542934449999995, 2.783476615, 0.0], [-2.7584343000000002, 0.0, 4.846494649999999]], "positions": [[0.5879310400000005, 0.8143637999999999, 0.83537385], [0.18563620000000006, 0.41206895999999915, 0.66462615], [0.8143638, 0.5879310400000007, 0.3353738499999999], [0.4...
85.103497
2
0
0
0
3ph
17x17x13
29.8832
0.105667
29.988867
0
488.7356
1.27839
0.459564
115,619.74
mp-486
mp-486-2
NiP2
15
6
12
144
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[3.1556249026488836, -2.784651547292811, 0.0], [3.1556249026488836, 2.784651547292811, 0.0], [-2.7595986616904122, 0.0, 4.848540402078722]], "positions": [[0.587931040000001, 0.8143637999999994, 0.8353738500000003], [0.1856362000000008, 0.4120689599999992, 0.6646261499999997], [0.8143637999999994, 0.587931040...
85.211311
2
1
0
0
3ph
17x17x13
30.550167
0.103767
30.653933
0
487.9582
1.27874
0.468001
44,326.13
mp-502
mp-502-2
As4S5
11
18
18
144
[[1.0, 0.0, -1.6487171427729525e-17], [0.0, 1.0, 0.0], [0.0, 0.0, 0.9999999999999999]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[7.245820405444899, 0.0, 0.0], [0.0, 8.037196798645706, 0.0], [-1.6715647969514724, 0.0, 7.5554737928835705]], "positions": [[0.7420479199999996, 0.49439594, 0.4014351800000001], [0.2579520800000004, 0.9943959400000002, 0.5985648200000001], [0.2579520800000004, 0.5056040600000002, 0.5985648200000001], [0.7420...
440.001211
2
1
0
0
null
null
null
null
null
-4.242093
372.4519
1.49532
null
92,753.99
mp-510
mp-510
TaO2
88
48
96
96
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-6.82926805, 6.82926805, 2.98713534], [6.82926805, -6.82926805, 2.98713534], [6.82926805, 6.82926805, -2.98713534]], "positions": [[0.7508354700000005, 0.3857830199999998, 0.8882618099999997], [0.6125736600000009, 0.000835470000000627, 0.865052450000001], [0.13578301999999967, 0.7475212099999999, 0.134947549...
557.266851
2
0
0
0
null
null
null
null
null
-56.76576
763.1815
1.65766
null
12,446.07
mp-510
mp-510-2
TaO2
88
48
96
96
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-6.829811339669623, 6.829811339669623, 2.987372975975058], [6.829811339669623, -6.829811339669623, 2.987372975975058], [6.829811339669623, 6.829811339669623, -2.987372975975058]], "positions": [[0.7508354699999995, 0.385783019999999, 0.8882618099999994], [0.6125736599999999, 0.0008354699999995012, 0.86505245...
557.399858
2
1
0
0
null
null
null
null
null
-56.66117
762.8358
1.65751
null
null
mp-524
mp-524
Ba3As14
14
34
34
136
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 1, 0], [0, 0, 2]]
{"cell": [[6.840930231213202, 0.0, 0.0], [0.0, 13.52799972, 0.0], [-6.787348489449149, 0.0, 9.900399899533252]], "positions": [[0.07358728000000099, 0.49389432, 0.1849127000000008], [0.9264127199999995, 0.9938943199999999, 0.3150872999999992], [0.9264127199999991, 0.50610568, 0.8150872999999992], [0.07358728000000103, ...
916.223621
2
0
0
0
3ph
11x5x6
0.313133
0.0961
0.409233
0
257.101
1.37465
0.439398
37,625.96
mp-552
mp-552
Th3Sb4
220
14
28
28
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-4.66115911, 4.66115911, 4.66115911], [4.66115911, -4.66115911, 4.66115911], [4.66115911, 4.66115911, -4.66115911]], "positions": [[0.875, 0.25, 0.125], [0.125, 0.875, 0.25], [0.375, 0.625, 0.75], [0.25, 0.125, 0.875], [0.75, 0.375, 0.625], [0.625, 0.75, 0.375], [0.5, 0.0, 0.65917168], [0.1591716800000001, 0...
405.080908
2
0
0
0
3ph
9x9x9
0.053367
0.1627
0.216067
0
153.8937
1.1934
0.686841
5,961.69
mp-557
mp-557
TeO2
92
12
12
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.82050783, 0.0, 0.0], [0.0, 4.82050783, 0.0], [0.0, 0.0, 7.44303636]], "positions": [[0.2506434199999998, 0.35826227, 0.8063058300000002], [0.74935658, 0.64173773, 0.3063058300000001], [0.35826227, 0.2506434199999998, 0.1936941699999999], [0.8582622699999999, 0.24935658000000016, 0.5563058300000001], [0.641...
172.956037
2
0
0
0
null
null
null
null
null
-41.72962
764.8526
1.58795
null
2,888.22
mp-557
mp-557-2
TeO2
92
12
12
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.826972719154957, 0.0, 0.0], [0.0, 4.826972719154957, 0.0], [0.0, 0.0, 7.453018379890986]], "positions": [[0.2506434199999998, 0.3582622700000003, 0.3063058299999998], [0.7493565800000002, 0.6417377299999998, 0.8063058299999999], [0.3582622700000003, 0.2506434199999998, 0.6936941700000001], [0.8582622700000...
173.652836
2
1
0
0
null
null
null
null
null
-40.59884
759.5364
1.59101
null
30,968.57
mp-563
mp-563
C3N4
227
14
56
56
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[0.0, 3.365398155, 3.365398155], [3.365398155, 0.0, 3.365398155], [3.365398155, 3.365398155, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.75, 0.75, 0.75], [0.12500000000000017, 0.6249999999999999, 0.12500000000000006], [0.12500000000000017, 0.12500000000000017, 0.625], [0.6249999999999997, 0.12500000000000003, 0....
76.232358
2
0
0
0
null
null
null
null
null
-550.3753
1,255.19
1.16011
null
566.45
mp-563
mp-563-2
C3N4
227
14
56
56
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[0.0, 3.3664376191993397, 3.3664376191993397], [3.3664376191993397, 0.0, 3.3664376191993397], [3.3664376191993397, 3.3664376191993397, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.75, 0.75, 0.75], [0.125, 0.625, 0.125], [0.12499999999999994, 0.12499999999999994, 0.625], [0.625, 0.125, 0.125], [0.125, 0.125, 0.125...
76.303017
2
1
0
0
null
null
null
null
null
-550.849
1,254.277
1.16029
null
17,540.35
mp-588
mp-588
GaF3
167
8
24
96
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[2.4841962709497927, 1.4342513857527275, 4.382310926666666], [-2.484196270949793, 1.4342513857527275, 4.382310926666666], [1e-16, -2.868502771505455, 4.382310926666666]], "positions": [[0.7500000000000001, 0.13009082333333308, 0.36990917666666695], [0.130090823333333, 0.3699091766666669, 0.75], [0.63009082333...
93.684042
2
0
0
0
3ph
15x15x15
8.403767
0.265067
8.668833
0
657.9662
1.24748
0.673157
24,077.57
mp-602
mp-602
Te2Mo
194
6
6
150
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[5, 0, 0], [0, 5, 0], [0, 0, 1]]
{"cell": [[3.4897535456119884, 0.0, 0.0], [-1.7448767728059942, 3.022215223446798, 0.0], [0.0, 0.0, 14.20771349]], "positions": [[0.3333333333333334, 0.6666666666666666, 0.25], [0.6666666666666669, 0.33333333333333337, 0.75], [0.3333333333333334, 0.6666666666666666, 0.6226684900000002], [0.6666666666666669, 0.333333333...
149.845718
2
0
0
0
3ph
21x21x5
23.7416
0.020767
23.762367
0
293.6077
0.896582
0.540167
17,199.96
mp-604
mp-604
Nb2O5
15
14
28
112
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[6.394395875, -2.4408933099999985, 0.0], [6.394395875, 2.4408933099999985, 0.0], [-1.3765204599999992, 0.0, 5.371574319999999]], "positions": [[0.8648928900000004, 0.7237688499999995, 0.8719845], [0.2762311500000008, 0.1351071099999996, 0.6280155000000001], [0.13510710999999995, 0.2762311500000005, 0.12801550...
167.679473
2
0
0
0
null
null
null
null
null
-81.1717
954.663
1.72235
null
40,401.48
mp-604
mp-604-2
Nb2O5
15
14
28
112
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[6.395552629591491, -2.441334870797747, 0.0], [6.395552629591491, 2.441334870797747, 0.0], [-1.3767694743546801, 0.0, 5.372546044832127]], "positions": [[0.8648928900000001, 0.7237688499999998, 0.8719845], [0.2762311500000001, 0.1351071099999999, 0.6280155], [0.13510710999999986, 0.27623115, 0.128015499999999...
167.77049
2
1
0
0
null
null
null
null
null
-81.16256
953.8149
1.722
null
108,226.12