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-1186
mp-1186
ZrS2
164
3
3
144
[[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, 3]]
{"cell": [[3.6318682611631443, 0.0, 0.0], [-1.8159341305815722, 3.145290177365699, 0.0], [0.0, 0.0, 5.816449106031159]], "positions": [[0.666666666666667, 0.3333333333333333, 0.7499153999999996], [0.3333333333333335, 0.6666666666666667, 0.2500846000000004], [0.0, 0.0, 0.0]], "symbols": ["S", "S", "Zr"], "pbc": [true, t...
66.442924
2
1
0
0
3ph
20x20x12
13.203733
0.083833
13.287567
0
349.0465
0.9743
0.932515
37,183.88
mp-1186
mp-1186-2
ZrS2
164
3
3
144
[[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, 3]]
{"cell": [[3.627566324406611, 0.0, 0.0], [-1.8137831622033056, 3.1415645908490673, 0.0], [0.0, 0.0, 5.809559540000004]], "positions": [[0.333333333333333, 0.6666666666666664, 0.7499154], [0.6666666666666663, 0.3333333333333334, 0.2500846], [0.0, 0.0, 0.0]], "symbols": ["S", "S", "Zr"], "pbc": [true, true, true]}
66.207099
2
0
0
0
3ph
20x20x12
11.6188
0.081467
11.700267
0
350.5469
0.975423
0.899499
22,478.86
mp-1190
mp-1190
ZnSe
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, 2.81715981, 2.81715981], [2.81715981, 0.0, 2.81715981], [2.81715981, 2.81715981, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.7500000000000001, 0.7500000000000001, 0.7500000000000001]], "symbols": ["Zn", "Se"], "pbc": [true, true, true]}
44.716154
2
0
0
0
3ph
20x20x20
21.195767
0.0238
21.219567
0
244.1895
0.686807
0.093238
69,605.29
mp-1195
mp-1195
Ba3P14
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": [[6.454240682359839, 0.0, 0.0], [0.0, 12.92786433, 0.0], [-6.354885579001756, 0.0, 9.879078656636999]], "positions": [[0.9434417099999999, 0.14948191000000002, 0.8490130299999996], [0.05655829000000038, 0.64948191, 0.6509869700000004], [0.05655829000000011, 0.8505180900000001, 0.1509869700000004], [0.943441709...
824.305857
2
0
0
0
3ph
11x5x6
0.458833
0.0987
0.557533
0
454.696
1.5544
0.425322
75,852.48
mp-1201
mp-1201-2
Sb2Te3
166
5
15
135
[[0.6666666666666666, -0.3333333333333333, -0.33333333333333326], [0.33333333333333326, 0.33333333333333326, -0.6666666666666665], [0.33333333333333326, 0.33333333333333326, 0.33333333333333326]]
[[3, 0, 0], [0, 3, 0], [0, 0, 1]]
{"cell": [[2.1372977291995547, 1.2339694192917385, 9.988951551049981], [-2.1372977291995547, 1.2339694192917385, 9.988951551049981], [1e-16, -2.467938838583477, 9.988951551049981]], "positions": [[0.6015168366666684, 0.6015168366666682, 0.601516836666668], [0.39848316333333217, 0.3984831633333322, 0.39848316333333134],...
158.06677
2
1
0
0
null
null
null
null
null
-21.87206
173.2419
1.35931
null
79,421.73
mp-1216
mp-1216
YbO
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, 2.32746047, 2.32746047], [2.32746047, 0.0, 2.32746047], [2.32746047, 2.32746047, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["O", "Yb"], "pbc": [true, true, true]}
25.216043
2
0
0
0
3ph
24x24x24
27.5632
0.070867
27.634067
0
526.7641
1.28014
0.433274
19,661.36
mp-1217
mp-1217
KSi
218
64
64
64
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[12.47993247, 0.0, 0.0], [0.0, 12.47993247, 0.0], [0.0, 0.0, 12.47993247]], "positions": [[0.06337887, 0.42609064, 0.31790097], [0.06337887, 0.57390936, 0.68209903], [0.42609064, 0.31790097, 0.06337887], [0.57390936, 0.31790097, 0.93662113], [0.31790097, 0.06337887, 0.42609064], [0.68209903, 0.93662113, 0.426...
1,943.733439
2
0
0
0
3ph
5x5x5
0.3657
0.1277
0.4934
0
481.3999
1.12156
0.312384
50,582.7
mp-1222
mp-1222
CrSi2
180
9
9
72
[[1.0, -4.0787553052286946e-17, 0.0], [0.0, 0.9999999999999999, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.367800827067295, 0.0, 0.0], [-2.1839004135336477, 3.782626474910959, 0.0], [0.0, 0.0, 6.3172711969458]], "positions": [[0.0, 0.5, 0.16666666666666669], [0.5, 0.5, 0.8333333333333331], [0.5, 0.0, 0.4999999999999998], [0.83352442, 0.6670488400000003, 0.4999999999999998], [0.1664755799999999, 0.83352442000000...
104.372433
2
1
0
0
null
null
null
null
null
-11.7198
516.2445
0.719875
null
52,412.27
mp-1222
mp-1222-2
CrSi2
180
9
9
72
[[1.0, -4.0787553052286946e-17, 0.0], [0.0, 0.9999999999999999, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.364792907746187, 0.0, 0.0], [-2.1823964538730936, 3.780021540366345, 0.0], [0.0, 0.0, 6.31292076]], "positions": [[1.6653345369377348e-16, 0.5000000000000003, 0.16666666666666669], [0.5000000000000002, 0.5000000000000003, 0.8333333333333333], [0.5, 0.0, 0.4999999999999998], [0.8335244200000003, 0.667048840...
104.15695
2
0
0
0
null
null
null
null
null
-11.72732
517.8813
0.72142
null
3,714.01
mp-1224
mp-1224
HgO
62
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": [[6.664668030000001, 0.0, 0.0], [0.0, 5.497377660000001, 0.0], [0.0, 0.0, 3.5585232900000014]], "positions": [[0.8646193600000001, 0.25, 0.0877562500000001], [0.6353806399999999, 0.75, 0.5877562500000001], [0.1353806399999999, 0.75, 0.9122437499999999], [0.3646193600000002, 0.25, 0.4122437499999999], [0.616637...
130.377878
2
0
0
0
3ph
10x13x20
2.460633
0.314267
2.7749
0
636.4701
1.34614
0.504817
41,484.93
mp-1239
mp-1239
Sb3Ir
148
16
48
96
[[0.6666666666666665, -0.3333333333333333, -0.33333333333333326], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[1, 0, 0], [0, 1, 0], [0, 0, 2]]
{"cell": [[6.557580990123877, 3.786021149880794, 2.6794513566666662], [-6.557580990123879, 3.786021149880794, 2.6794513566666662], [6e-16, -7.572042299761588, 2.6794513566666662]], "positions": [[0.15424312333333326, 0.4936939899999994, 0.33955064666666773], [0.15419969333333328, 0.8143424733333329, 0.6601898533333339]...
399.138689
2
0
0
0
3ph
9x9x9
15.822967
0.079033
15.902
0
227.5298
1.0378
0.51447
15,904.02
mp-1243
mp-1243
Ga2O3
167
10
30
120
[[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": [[2.502494706765536, 1.444815992596696, 4.485952353333333], [-2.5024947067655363, 1.444815992596696, 4.485952353333333], [1e-16, -2.889631985193392, 4.485952353333333]], "positions": [[0.5528206766666668, 0.2499999999999999, 0.9471793233333334], [0.2500000000000003, 0.9471793233333333, 0.5528206766666665], [0....
97.31765
2
0
0
0
3ph
15x15x15
10.992833
0.4315
11.424333
0
701.0791
1.3325
0.573285
30,183.81
mp-1244
mp-1244
SrGe2
62
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": [[8.67375095, 0.0, 0.0], [0.0, 6.442402659999999, 0.0], [0.0, 0.0, 11.03334986]], "positions": [[0.8097232500000002, 0.9481919299999999, 0.8493458700000002], [0.1902767499999998, 0.4481919299999999, 0.1506541299999998], [0.3097232500000002, 0.5518080700000001, 0.6506541299999999], [0.6902767499999998, 0.051808...
616.541341
2
0
0
0
3ph
8x11x6
0.848867
0.113533
0.9624
0
278.0514
1.15784
0.435242
95,814.73
mp-1247
mp-1247
Sb2Ir
14
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": [[6.604443813346445, 0.0, 0.0], [0.0, 6.558555109999998, 0.0], [-2.8496289552461946, 0.0, 6.0791727116293615]], "positions": [[0.8504830199999998, 0.36513221, 0.6202360900000001], [0.1495169800000003, 0.8651322099999998, 0.87976391], [0.14951698000000022, 0.6348677899999999, 0.3797639099999999], [0.85048301999...
263.323067
2
0
0
0
3ph
11x11x11
20.392933
0.0556
20.448533
0
237.1412
1.21535
0.474742
26,295.5
mp-1249
mp-1249
MgF2
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": [[4.62529919, 0.0, 0.0], [0.0, 4.62529919, 0.0], [0.0, 0.0, 3.05516854]], "positions": [[0.6967473200000001, 0.6967473200000001, 0.0], [0.8032526799999999, 0.1967473200000001, 0.4999999999999997], [0.3032526799999999, 0.3032526799999999, 0.0], [0.1967473200000001, 0.8032526799999999, 0.4999999999999997], [0.5,...
65.36042
2
0
0
0
3ph
15x15x23
22.5737
0.227967
22.801667
0
611.6997
1.12646
0.608067
6,053.57
mp-1253
mp-1253
BaSe
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, 3.2910154399999993, 3.2910154399999993], [3.2910154399999993, 0.0, 3.2910154399999993], [3.2910154399999993, 3.2910154399999993, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["Se", "Ba"], "pbc": [true, true, true]}
71.288546
2
0
0
0
3ph
17x17x17
9.3987
0.0104
9.4091
0
168.0147
1.02315
0.192823
53,796.9
mp-1265
mp-1265
MgO
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, 2.10484208, 2.10484208], [2.10484208, 0.0, 2.10484208], [2.10484208, 2.10484208, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["O", "Mg"], "pbc": [true, true, true]}
18.650417
2
0
0
0
3ph
27x27x27
56.3643
0.1104
56.4747
0
695.9716
1.17335
0.486797
3,993.37
mp-1266
mp-1266
Na2Se
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, 3.385940705, 3.385940705], [3.385940705, 0.0, 3.385940705], [3.385940705, 3.385940705, 0.0]], "positions": [[0.25, 0.25, 0.25], [0.75, 0.75, 0.75], [0.0, 0.0, 0.0]], "symbols": ["Na", "Na", "Se"], "pbc": [true, true, true]}
77.636874
2
0
0
0
3ph
16x16x16
4.6502
0.0489
4.6991
0
227.1319
0.514145
0.139674
11,122.29
mp-1270
mp-1270
Dy2S3
62
20
20
120
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[10.52664612, 0.0, 0.0], [0.0, 3.82287277, 0.0], [0.0, 0.0, 10.2451506]], "positions": [[0.72848298, 0.25, 0.3009960999999997], [0.27151702, 0.75, 0.6990039000000003], [0.7715170200000001, 0.75, 0.8009960999999997], [0.22848297999999992, 0.25, 0.1990039000000003], [0.37965147, 0.25, 0.9439928899999996], [0.62...
412.285646
2
0
0
0
3ph
6x18x7
4.1612
0.126667
4.287867
0
339.3165
0.906656
0.606189
28,186.4
mp-1273
mp-1273
CsGe
146
64
192
192
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[9.541850680866967, 5.5089900591657575, 7.787641796666666], [-9.541850680866968, 5.5089900591657575, 7.787641796666666], [2e-16, -11.017980118331515, 7.787641796666666]], "positions": [[0.3323351733333335, 0.3323351733333335, 0.33233517333333346], [0.16779750999999957, 0.8327928633333338, 0.16725873666666655]...
2,456.189229
1
0
0
0
3ph
5x5x5
0.187633
0.090833
0.278467
0
275.4684
1.83164
0.323546
4,955,434.14
mp-1285
mp-1285
PtO2
58
6
6
108
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 3]]
{"cell": [[4.45932413, 0.0, 0.0], [0.0, 4.54968353, 0.0], [0.0, 0.0, 3.1499605300000013]], "positions": [[0.3638203299999998, 0.25874353, 0.0], [0.6361796700000002, 0.7412564700000003, 0.0], [0.1361796700000003, 0.7587435299999999, 0.5], [0.8638203299999998, 0.2412564700000001, 0.5], [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], ...
63.908017
2
0
0
0
3ph
16x15x22
131.766
0.0423
131.8083
0
714.0819
1.05888
0.525752
9,442.64
mp-1287
mp-1287
KS
189
12
12
144
[[1.0, 4.138339721464108e-17, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 3]]
{"cell": [[8.473378002655156, 0.0, 0.0], [-4.236689001327578, 7.3381606061676115, 0.0], [0.0, 0.0, 5.668764229999998]], "positions": [[0.0, 0.6448282499999999, 0.0], [0.3551717500000001, 0.3551717500000001, 0.0], [0.6448282499999999, 0.0, 0.0], [0.0, 0.3102171299999999, 0.5], [0.6897828699999999, 0.6897828699999999, 0....
352.47814
2
0
0
0
3ph
8x8x13
15.744267
0.162167
15.906433
0
477.9711
2.08418
0.39332
23,626.59
mp-1288
mp-1288
AgO
88
16
32
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, 1]]
{"cell": [[-3.3770701999999995, 3.3770701999999995, 4.624778825], [3.3770701999999995, -3.3770701999999995, 4.624778825], [3.3770701999999995, 3.3770701999999995, -4.624778825]], "positions": [[0.3749999999999999, 0.6250000000000001, 0.25000000000000017], [0.8749999999999998, 0.6250000000000001, 0.2499999999999999], [0...
210.975068
2
0
0
0
3ph
12x12x12
2.480467
0.2806
2.761067
0
566.7178
1.45034
0.512982
55,680.71
mp-1315
mp-1315
MgS
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, 2.588961479999999, 2.588961479999999], [2.588961479999999, 0.0, 2.588961479999999], [2.588961479999999, 2.588961479999999, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Mg", "S"], "pbc": [true, true, true]}
34.706176
2
0
0
0
3ph
22x22x22
20.9174
0.1256
21.043
0
397.9842
1.26978
0.332675
2,642.6
mp-1317
mp-1317
CoSb3
1
16
16
128
[[1.0, 7.126069769223768e-18, 6.257730803097815e-18], [0.0, 1.0, 6.656556403267524e-18], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[7.7797551, 0.0, 0.0], [-2.5932492800000007, 7.3348270499999995, 0.0], [-2.5932520700000006, -3.667412340000001, 6.352149419999998]], "positions": [[0.49999926000000045, 0.49999901999999996, 0.4999982200000009], [0.50000182, 7.599999999999999e-07, 4.9e-07], [0.999999620000001, 0.5000011500000002, 0.9999999400...
362.473707
2
0
0
0
3ph
10x10x10
12.765433
0.123633
12.889067
0
282.5488
1.10096
0.545993
822,867.7
mp-1323
mp-1323
AlF3
129
64
64
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 2]]
{"cell": [[10.24642723218127, 0.0, 0.0], [0.0, 10.24642723218127, 0.0], [0.0, 0.0, 7.2229125244381756]], "positions": [[0.0, 0.0, 0.7559946200000001], [0.4999999999999999, 0.4999999999999999, 0.7559946200000001], [0.4999999999999999, 0.4999999999999999, 0.24400538], [0.0, 0.0, 0.24400538], [0.3765738500000003, 0.623426...
758.328321
2
1
0
0
3ph
7x7x9
3.7297
0.9662
4.6959
0
793.0071
1.54987
0.699689
194,104.45
mp-1323
mp-1323-2
AlF3
129
64
64
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 2]]
{"cell": [[10.23416854, 0.0, 0.0], [0.0, 10.23416854, 0.0], [0.0, 0.0, 7.21427117]], "positions": [[0.0, 0.0, 0.75599461], [0.5, 0.5, 0.75599461], [0.5, 0.5, 0.24400539], [0.0, 0.0, 0.24400539], [0.3765738499999999, 0.6234261500000001, 0.5], [0.87657385, 0.87657385, 0.5], [0.1234261500000003, 0.1234261500000001, 0.5], ...
755.609818
2
0
0
0
3ph
7x7x9
3.448567
0.977233
4.4258
0
797.4372
1.5481
0.712705
139,086.17
mp-1330
mp-1330
AlN
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, 2.0223865549999998, 2.0223865549999998], [2.0223865549999998, 0.0, 2.0223865549999998], [2.0223865549999998, 2.0223865549999998, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["Al", "N"], "pbc": [true, true, true]}
16.543314
2
0
0
0
3ph
28x28x28
75.1474
0.1318
75.2792
0
873.4862
1.18889
0.03113
3,364.31
mp-1340
mp-1340-2
Ga2Se3
9
10
20
80
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 1, 0], [0, 0, 2]]
{"cell": [[3.319832375, -5.8286527749999975, 0.0], [3.319832375, 5.8286527749999975, 0.0], [-2.1251655399999994, 0.0, 6.2800424999999995]], "positions": [[0.7816905099999999, 0.27897603500000046, 0.5049387449999999], [0.27897603500000023, 0.7816905099999998, 0.004938745], [0.41432859, 0.5854561850000003, 0.501219370000...
243.039531
2
0
0
0
null
null
null
null
null
-4.042593
289.989
1.56848
null
25,671.49
mp-1342
mp-1342
BaO
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, 2.766849105, 2.766849105], [2.766849105, 0.0, 2.766849105], [2.766849105, 2.766849105, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["O", "Ba"], "pbc": [true, true, true]}
42.362972
2
0
0
0
3ph
20x20x20
3.0636
0.111467
3.175067
0
389.5445
1.02653
0.392215
20,543.16
mp-1346
mp-1346
B6O
166
14
42
42
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[2.685021224136663, 1.5501977265351607, 4.0876119766666665], [-2.685021224136663, 1.5501977265351607, 4.0876119766666665], [-1e-16, -3.1003954530703215, 4.0876119766666665]], "positions": [[0.7983143066666669, 0.3244225366666675, 0.7983143066666671], [0.7983143066666673, 0.7983143066666673, 0.3244225366666670...
102.083542
2
0
0
0
3ph
15x15x15
121.355933
0.2808
121.636733
0
1,163.777
1.55592
0.374234
35,155.15
mp-1347
mp-1347
Th3P4
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": [[-4.27736291, 4.27736291, 4.27736291], [4.27736291, -4.27736291, 4.27736291], [4.27736291, 4.27736291, -4.27736291]], "positions": [[0.625, 0.3749999999999998, 0.25000000000000017], [0.24999999999999953, 0.6249999999999993, 0.3749999999999997], [0.7499999999999996, 0.8749999999999998, 0.12500000000000003], [0...
313.031678
2
0
0
0
3ph
10x10x10
2.699367
0.148233
2.8476
0
298.1154
0.941007
2.43299
2,919.65
mp-1361
mp-1361
IrSe2
62
24
24
144
[[0.9999999999999999, 0.0, 0.0], [0.0, 0.9999999999999999, 0.0], [0.0, 0.0, 0.9999999999999999]]
[[1, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[20.90931399999999, 0.0, 0.0], [0.0, 3.7618379399999973, 0.0], [0.0, 0.0, 5.929958239999997]], "positions": [[0.8050939300000001, 0.2500000000000001, 0.43942896000000015], [0.19490607000000007, 0.7500000000000002, 0.5605710400000002], [0.6949060700000002, 0.7500000000000002, 0.9394289600000005], [0.30509393, ...
466.435398
2
0
0
0
3ph
3x19x12
15.228733
0.051867
15.2806
0
287.9557
1.08961
0.705155
41,782.16
mp-1378
mp-1378
LiC
71
4
8
144
[[-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, 2]]
{"cell": [[-1.784769549499917, 2.404842134592383, 2.6522878192853776], [1.784769549499917, -2.404842134592383, 2.6522878192853776], [1.784769549499917, 2.404842134592383, -2.6522878192853776]], "positions": [[0.7613342800000003, 0.2613342800000003, 0.49999999999999994], [0.2386657199999997, 0.7386657199999997, 0.499999...
45.535422
2
1
0
0
3ph
20x20x20
null
0.154833
null
0
1,882.58
2.96134
0.687729
25,883.73
mp-1378
mp-1378-2
LiC
71
4
8
144
[[-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, 2]]
{"cell": [[-1.782354535, 2.401588084999999, 2.6486989449999996], [1.782354535, -2.401588084999999, 2.6486989449999996], [1.782354535, 2.401588084999999, -2.6486989449999996]], "positions": [[0.7613342800000003, 0.2613342800000002, 0.5000000000000001], [0.23866571999999991, 0.7386657200000001, 0.5], [0.6310507700000001,...
45.350826
2
0
0
0
3ph
20x20x20
19.846133
0.175033
20.021167
0
1,892.301
2.93121
0.747015
42,681.55
mp-1392
mp-1392
ZnP2
14
24
24
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[8.751464346065076, 0.0, 0.0], [0.0, 7.22709328, 0.0], [-1.60871082187813, 0.0, 7.324660681366596]], "positions": [[0.5755959300000002, 0.2433270100000001, 0.3949983900000002], [0.4244040699999998, 0.7433270100000002, 0.1050016099999998], [0.4244040699999998, 0.75667299, 0.6050016099999997], [0.57559593000000...
463.267569
2
0
0
0
3ph
8x10x9
13.1571
0.142067
13.299167
0
465.1548
1.36803
0.365444
107,298.84
mp-1394
mp-1394
Rb2O
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, 3.350556485, 3.350556485], [3.350556485, 0.0, 3.350556485], [3.350556485, 3.350556485, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.25, 0.25, 0.25], [0.75, 0.75, 0.75]], "symbols": ["O", "Rb", "Rb"], "pbc": [true, true, true]}
75.228227
2
0
0
0
3ph
17x17x17
2.5221
0.1328
2.6549
0
292.3528
0.645143
0.166458
7,126.91
mp-1403
mp-1403
Sm2S3
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": [[7.30849807, 0.0, 0.0], [0.0, 3.9450069599999997, 0.0], [0.0, 0.0, 15.249560250000002]], "positions": [[0.37468345000000003, 0.75, 0.5672752400000001], [0.62531655, 0.2499999999999999, 0.4327247599999999], [0.87468345, 0.75, 0.9327247599999999], [0.12531655, 0.2499999999999999, 0.0672752400000001], [0.1462388...
439.676476
2
0
0
0
3ph
9x18x4
122.382767
0.1241
122.506867
0
333.1395
0.903678
0.69844
20,482.5
mp-1413
mp-1413
P2Ru
58
6
6
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 4]]
{"cell": [[5.0983765499999985, 0.0, 0.0], [0.0, 5.865305449999999, 0.0], [0.0, 0.0, 2.8579782099999997]], "positions": [[0.33763791, 0.8717686799999999, 0.5], [0.66236209, 0.1282313200000001, 0.5], [0.16236209, 0.3717686799999997, 0.0], [0.8376379099999999, 0.6282313200000001, 0.0], [0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "...
85.463654
2
0
0
0
3ph
14x12x25
48.932433
0.057367
48.9898
0
510.0933
0.993684
0.62121
16,097.08
mp-1415
mp-1415
CaSe
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, 2.937950435, 2.937950435], [2.937950435, 0.0, 2.937950435], [2.937950435, 2.937950435, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Ca", "Se"], "pbc": [true, true, true]}
50.718148
2
0
0
0
3ph
19x19x19
15.325
0.0274
15.3524
0
260.0428
1.09193
0.234325
9,893.91
mp-1419
mp-1419
S5N6
15
22
44
88
[[0.49999999999999994, 0.49999999999999994, -5.665508094970342e-18], [-0.49999999999999994, 0.49999999999999994, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 2]]
{"cell": [[4.509970662196907, -5.686285997203696, 0.0], [4.509970662196907, 5.686285997203696, 0.0], [-1.996512684034137, 0.0, 7.236332503089244]], "positions": [[0.4316808199999992, 0.28673266000000036, 0.6741126199999999], [0.7132673399999999, 0.5683191800000008, 0.82588738], [0.5683191800000005, 0.7132673399999999, ...
371.151248
2
1
0
0
null
null
null
null
null
-28.26275
1,003.703
2.03761
null
225,204.09
mp-1419
mp-1419-2
S5N6
15
22
44
88
[[0.49999999999999994, 0.49999999999999994, -5.665508094970342e-18], [-0.49999999999999994, 0.49999999999999994, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 2]]
{"cell": [[4.474682259999999, -5.641793479999998, 0.0], [4.474682259999999, 5.641793479999998, 0.0], [-1.9808909099999996, 0.0, 7.1797116]], "positions": [[0.43168081999999947, 0.28673266000000097, 0.67411262], [0.7132673399999996, 0.5683191800000008, 0.8258873800000001], [0.5683191800000001, 0.7132673399999996, 0.3258...
362.506987
2
0
0
0
null
null
null
null
null
-38.85285
1,052.525
2.01643
null
76,796.31
mp-1427
mp-1427
Lu2O3
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": [[-5.11592761, 5.11592761, 5.11592761], [5.11592761, -5.11592761, 5.11592761], [5.11592761, 5.11592761, -5.11592761]], "positions": [[0.2713020599999997, 0.73883021, 0.22765348000000032], [0.48882327, 0.7611697899999997, 0.0324718499999997], [0.22869793999999985, 0.4563514200000003, 0.4675281500000001], [0.761...
535.590868
2
0
0
0
3ph
8x8x8
8.9757
0.4255
9.4012
0
636.1264
0.867361
0.719632
319,521.44
mp-1434
mp-1434
MoS2
160
3
9
144
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[4, 0, 0], [0, 4, 0], [0, 0, 1]]
{"cell": [[1.5717640776606936, 0.9074584133399854, 6.164906235451338], [-1.5717640776606936, 0.9074584133399854, 6.164906235451338], [1e-16, -1.814916826679971, 6.164906235451338]], "positions": [[0.4174755866666671, 0.4174755866666672, 0.4174755866666671], [0.2487617433333336, 0.24876174333333353, 0.24876174333333362]...
52.758424
2
1
0
0
3ph
19x19x19
74.8244
0.014967
74.839367
0
469.5415
0.867467
0.500247
38,469.97
mp-1434
mp-1434-2
MoS2
160
3
9
144
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[4, 0, 0], [0, 4, 0], [0, 0, 1]]
{"cell": [[1.5699818472486402, 0.9064294421318284, 6.157916796666666], [-1.5699818472486402, 0.9064294421318284, 6.157916796666666], [1e-16, -1.8128588842636568, 6.157916796666666]], "positions": [[0.41747557999999985, 0.41747557999999985, 0.41747557999999974], [0.24876175333333336, 0.2487617533333334, 0.24876175333333...
52.579167
2
0
0
0
3ph
19x19x19
82.372467
0.014667
82.387133
0
471.7447
0.869641
0.496243
22,918.45
mp-1439
mp-1439
TiO2
60
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.54260029455045, 0.0, 0.0], [0.0, 5.500097188862006, 0.0], [0.0, 0.0, 4.887453652690981]], "positions": [[0.7282967999999996, 0.6181109000000002, 0.5812997600000002], [0.2282967999999996, 0.8818891, 0.4187002399999997], [0.7717032000000003, 0.8818891, 0.0812997600000003], [0.2717032000000004, 0.618110900000...
122.111774
2
1
0
0
3ph
15x13x14
4.6243
0.697
5.3213
0
828.0501
1.21894
1.16783
99,795.27
mp-1439
mp-1439-2
TiO2
60
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.54093623, 0.0, 0.0], [0.0, 5.49808237, 0.0], [0.0, 0.0, 4.88566326]], "positions": [[0.7282967999999997, 0.6181109000000002, 0.5812997600000002], [0.2282967999999999, 0.8818890999999998, 0.4187002399999998], [0.7717032000000003, 0.8818890999999998, 0.0812997600000003], [0.2717032000000003, 0.61811090000000...
121.977626
2
0
0
0
3ph
15x13x14
4.847667
0.686033
5.5337
0
829.4952
1.21882
1.19768
62,121.11
mp-1477
mp-1477
BaSi2
62
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": [[8.89462979, 0.0, 0.0], [0.0, 6.6458448200000015, 0.0], [0.0, 0.0, 11.39146035]], "positions": [[0.8095595500000001, 0.9304683299999998, 0.8534087699999997], [0.1904404499999998, 0.43046832999999984, 0.1465912300000003], [0.3095595500000001, 0.5695316700000002, 0.6465912300000003], [0.6904404499999999, 0.0695...
673.375756
2
0
0
0
3ph
8x10x6
1.319267
0.053567
1.372833
0
486.7558
1.33504
0.397931
17,140.69
mp-1479
mp-1479
BP
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, 2.260889305, 2.260889305], [2.260889305, 0.0, 2.260889305], [2.260889305, 2.260889305, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.75, 0.75, 0.75]], "symbols": ["B", "P"], "pbc": [true, true, true]}
23.113616
2
0
0
0
3ph
25x25x25
520.5341
0.0424
520.5765
0
817.0692
0.644077
0.088047
11,210.41
mp-1500
mp-1500
BaS
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, 3.18334471, 3.18334471], [3.18334471, 0.0, 3.18334471], [3.18334471, 3.18334471, 0.0]], "positions": [[0.5000000000000002, 0.49999999999999983, 0.4999999999999997], [0.0, 0.0, 0.0]], "symbols": ["S", "Ba"], "pbc": [true, true, true]}
64.518016
2
0
0
0
3ph
17x17x17
7.2588
0.020467
7.279267
0
247.4139
1.03421
0.264462
64,068.61
mp-1508
mp-1508
LaS2
62
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, 1, 0], [0, 0, 3]]
{"cell": [[8.040779970000003, 0.0, 0.0], [0.0, 16.180834030000007, 0.0], [0.0, 0.0, 4.082788159999998]], "positions": [[0.8747576400000003, 0.4324190249999999, 0.2400108299999998], [0.6252423599999997, 0.567580975, 0.7400108299999997], [0.3747576400000003, 0.0675809750000001, 0.2599891700000002], [0.1252423599999997, 0...
531.197385
2
0
0
0
3ph
8x4x17
3.641
0.104333
3.745333
0
412.3301
1.86445
0.790403
258,722.68
mp-1519
mp-1519
CaTe
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, 3.150105175, 3.150105175], [3.150105175, 0.0, 3.150105175], [3.150105175, 3.150105175, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Ca", "Te"], "pbc": [true, true, true]}
62.518012
2
0
0
0
3ph
18x18x18
10.6134
0.0209
10.6343
0
221.9466
1.07435
0.203429
76,991.59
mp-1522
mp-1522
FeS2
58
6
6
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 4]]
{"cell": [[4.3698549, 0.0, 0.0], [0.0, 5.336511679999999, 0.0], [0.0, 0.0, 3.3457044299999996]], "positions": [[0.2932532399999999, 0.8745932599999999, 0.4999999999999998], [0.7067467600000001, 0.1254067400000001, 0.4999999999999998], [0.2067467600000001, 0.37459326, 0.0], [0.7932532399999999, 0.6254067400000001, 0.0],...
78.021097
2
0
0
0
3ph
16x13x21
72.324767
0.208233
72.533
0
483.4359
0.987621
0.714793
15,847.62
mp-1536
mp-1536
KSb
14
16
16
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, 2]]
{"cell": [[7.140836184195219, 0.0, 0.0], [0.0, 6.959078893109221, 0.0], [-5.642304876958675, 0.0, 12.067419033798373]], "positions": [[0.7795339699999999, 0.4001725400000002, 0.6694243499999999], [0.22046603000000012, 0.9001725400000002, 0.8305756500000001], [0.2204660300000001, 0.5998274599999999, 0.3305756500000001],...
599.674006
2
1
0
0
3ph
10x10x5
0.423767
0.0996
0.523367
0
159.8874
0.99389
0.460498
85,312.39
mp-1541
mp-1541
BeSe
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, 2.567745064999999, 2.567745064999999], [2.567745064999999, 0.0, 2.567745064999999], [2.567745064999999, 2.567745064999999, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.25, 0.25, 0.25]], "symbols": ["Be", "Se"], "pbc": [true, true, true]}
33.859903
2
0
0
0
3ph
22x22x22
109.493067
0.0118
109.504867
0
610.8221
0.6193
0.084942
2,703.19
mp-1550
mp-1550
AlP
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, 2.73514157, 2.73514157], [2.73514157, 0.0, 2.73514157], [2.73514157, 2.73514157, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.75, 0.75, 0.75]], "symbols": ["Al", "P"], "pbc": [true, true, true]}
40.923185
2
0
0
0
3ph
20x20x20
80.375933
0.0153
80.391233
0
487.0467
0.603439
0.075963
20,245.2
mp-1559
mp-1559
Mg3N2
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": [[-4.96992721, 4.96992721, 4.96992721], [4.96992721, -4.96992721, 4.96992721], [4.96992721, 4.96992721, -4.96992721]], "positions": [[0.0, 0.5, 0.5], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.0, 0.5], [0.75, 0.4686152599999998, 0.7186152599999998], [0.46861525999999976, 0.7186152599999998, 0.75], [0.7813847400...
491.032317
2
0
0
0
3ph
15x15x15
12.3546
0.7985
13.1531
0
646.0166
0.838637
0.40578
144,248.86
mp-1569
mp-1569
Be2C
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, 2.15769985, 2.15769985], [2.15769985, 0.0, 2.15769985], [2.15769985, 2.15769985, 0.0]], "positions": [[0.75, 0.75, 0.75], [0.25, 0.25, 0.25], [0.0, 0.0, 0.0]], "symbols": ["Be", "Be", "C"], "pbc": [true, true, true]}
20.091071
2
0
0
0
3ph
26x26x26
119.462133
0.446167
119.9083
0
967.6929
0.647606
0.421274
13,804.49
mp-1575
mp-1575
CaC2
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": [[3.2633211599999994, -2.0435383149999997, 0.0], [3.2633211599999994, 2.0435383149999997, 0.0], [-2.0245466499999987, 0.0, 7.01980481]], "positions": [[0.8547284300000001, 0.5753189499999997, 0.4391249799999998], [0.4246810499999998, 0.14527157000000018, 0.060875020000000196], [0.5753189500000004, 0.8547284299...
93.626251
2
0
0
0
null
null
null
null
null
0
1,881.082
1.85546
0.716596
46,842.59
mp-1575
mp-1575-2
CaC2
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": [[3.264095587110681, -2.0440194780916867, 0.0], [3.264095587110681, 2.0440194780916867, 0.0], [-2.0250096948611844, 0.0, 7.021472007594613]], "positions": [[0.8547281799999994, 0.5753183999999999, 0.9391249499999992], [0.4246816, 0.1452718200000003, 0.5608750500000008], [0.5753184000000001, 0.8547281799999995,...
93.692767
2
1
0
0
null
null
null
null
null
0
1,879.393
1.85752
null
null
mp-1588
mp-1588
C11F7
12
36
72
144
[[0.5, 0.5, -1.484058889008146e-17], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[4.5621511118868, -3.987808565447068, 0.0], [4.5621511118868, 3.987808565447068, 0.0], [-1.722585567996565, 0.0, 13.46091118466626]], "positions": [[0.9006788399999998, 0.20181088000000022, 0.9665454600000004], [0.7981891199999998, 0.09932116000000032, 0.03345453999999961], [0.09932116000000044, 0.79818911999...
489.788318
2
1
0
0
null
null
null
null
null
-21.56897
2,256.521
1.65733
null
457,062.83
mp-1588
mp-1588-2
C11F7
12
36
72
144
[[0.5, 0.5, -1.484058889008146e-17], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[4.56074427, -3.986578835, 0.0], [4.56074427, 3.986578835, 0.0], [-1.722054370000001, 0.0, 13.45676021]], "positions": [[0.9006788399999993, 0.20181088000000066, 0.9665454600000002], [0.7981891199999993, 0.09932116000000013, 0.0334545399999998], [0.09932116000000048, 0.798189119999999, 0.0334545399999998], [0...
489.335346
2
0
0
0
null
null
null
null
null
-22.5568
2,259.189
1.65735
null
107,008.26
mp-1591
mp-1591
Al4C3
166
7
21
84
[[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": [[1.6693766464674535, 0.963815056216859, 8.328000659999997], [-1.6693766464674535, 0.963815056216859, 8.328000659999997], [-1e-16, -1.927630112433718, 8.328000659999997]], "positions": [[0.7833560200000003, 0.7833560199999998, 0.7833560199999997], [0.21664398000000004, 0.21664398000000004, 0.21664398], [0.0, 0...
80.397037
2
0
0
0
3ph
16x16x16
26.8544
0.225267
27.079667
0
885.9068
1.66296
0.365035
5,599.23
mp-1599
mp-1599-2
BN
8
8
16
128
[[0.5, 0.5, 2.0455480461245585e-20], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[6.5236712738623295, -1.2526784431792963, 0.0], [6.5236712738623295, 1.2526784431792963, 0.0], [-0.0811933024203882, 0.0, 4.371303099340925]], "positions": [[9.98099999999999e-05, 9.981000000000006e-05, 0.9991196999999997], [0.19998702, 0.19998702, 0.4282367499999999], [0.8658110600000003, 0.86581106, 0.37950...
71.445123
2
1
0
0
null
null
null
null
null
-5.595074
1,569.875
1.75829
null
226,590.88
mp-1602
mp-1602
SiS2
72
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": [[-2.946069255888883, 4.702039396003244, 2.7761384514222898], [2.946069255888883, -4.702039396003244, 2.7761384514222898], [2.946069255888883, 4.702039396003244, -2.7761384514222898]], "positions": [[0.7500000000000001, 0.7500000000000001, 0.0], [0.25000000000000017, 0.25000000000000017, 0.0], [0.8794181299999...
153.826206
2
1
0
0
null
null
null
null
null
-4.321312
616.549
0.887669
null
35,519.89
mp-1602
mp-1602-2
SiS2
72
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": [[-2.938801040000001, 4.690439045, 2.769289469999999], [2.938801040000001, -4.690439045, 2.769289469999999], [2.938801040000001, 4.690439045, -2.769289469999999]], "positions": [[0.7499999999999999, 0.7499999999999998, 0.0], [0.25, 0.2499999999999999, 0.0], [0.8794181299999995, 0.8004388299999997, 0.6798569599...
152.690503
2
0
0
0
null
null
null
null
null
-4.48236
623.2699
0.882623
null
8,298.13
mp-1634
mp-1634
MoSe2
194
6
6
150
[[1.0, -3.1141209339652403e-17, 0.0], [0.0, 0.9999999999999999, 0.0], [0.0, 0.0, 1.0]]
[[5, 0, 0], [0, 5, 0], [0, 0, 1]]
{"cell": [[3.2676917524464884, 0.0, 0.0], [-1.6338458762232442, 2.8299040693555493, 0.0], [0.0, 0.0, 13.30067293]], "positions": [[0.6666666666666666, 0.3333333333333334, 0.75], [0.33333333333333337, 0.6666666666666667, 0.25], [0.33333333333333337, 0.6666666666666667, 0.8753714099999995], [0.6666666666666667, 0.3333333...
122.994703
2
0
0
0
3ph
23x23x5
32.040033
0.017733
32.057767
0
353.6056
0.865662
0.473758
12,921.1
mp-1639
mp-1639
BN
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, 1.8037981249999995, 1.8037981249999995], [1.8037981249999995, 0.0, 1.8037981249999995], [1.8037981249999995, 1.8037981249999995, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.25, 0.25, 0.25]], "symbols": ["B", "N"], "pbc": [true, true, true]}
11.737991
2
0
0
0
3ph
31x31x31
678.769
0.0276
678.7966
0
1,279.179
0.731733
0.011758
12,744.39
mp-1666
mp-1666
Th2S5
60
28
28
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, 2]]
{"cell": [[7.51433137, 0.0, 0.0], [0.0, 10.162491269999999, 0.0], [0.0, 0.0, 7.530697769999999]], "positions": [[0.0, 0.2497232800000002, 0.75], [0.5, 0.2502767199999998, 0.25], [0.0, 0.7502767199999999, 0.25], [0.5, 0.7497232800000002, 0.75], [0.6362082299999995, 0.60863992, 0.3871348299999999], [0.1362082299999993, 0...
575.076667
2
0
0
0
3ph
9x7x9
4.0603
0.1693
4.2296
0
378.0747
1.04756
1.13417
18,652.79
mp-1672
mp-1672
CaS
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, 2.81915602, 2.81915602], [2.81915602, 0.0, 2.81915602], [2.81915602, 2.81915602, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["S", "Ca"], "pbc": [true, true, true]}
44.811278
2
0
0
0
3ph
20x20x20
27.420667
0.031967
27.452633
0
344.2441
1.10269
0.275869
8,418.43
mp-1683
mp-1683-2
ZrSe3
11
8
8
144
[[0.9999999999999999, 0.0, 8.932286980157093e-18], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[5.368884077726875, 0.0, 0.0], [0.0, 3.7239557510201067, 0.0], [-1.130878683899307, 0.0, 9.323454419221541]], "positions": [[0.2834147799999995, 0.75, 0.6588397399999998], [0.7165852200000012, 0.25, 0.3411602600000002], [0.10228893999999962, 0.25, 0.83314924], [0.8977110600000006, 0.75, 0.16685076], [0.546308...
186.408362
2
1
0
0
3ph
13x19x7
3.4224
0.097067
3.519467
-0.883408
303.8332
1.4149
0.751523
78,696.73
mp-1700
mp-1700
AlN
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, 2.18875093, 2.18875093], [2.18875093, 0.0, 2.18875093], [2.18875093, 2.18875093, 0.0]], "positions": [[0.25, 0.25, 0.25], [0.0, 0.0, 0.0]], "symbols": ["N", "Al"], "pbc": [true, true, true]}
20.970995
2
0
0
0
3ph
26x26x26
224.280633
0.018
224.298633
0
874.7697
0.772899
0.543373
4,829.94
mp-1705
mp-1705
Sb2O5
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": [[6.360787084999999, -2.4115397249999995, 0.0], [6.360787084999999, 2.4115397249999995, 0.0], [-1.29677734, 0.0, 5.312628049999998]], "positions": [[0.4251424299999998, 0.5748575700000004, 0.75], [0.5748575700000002, 0.42514243, 0.25], [0.011754879999999588, 0.19024614000000004, 0.9461193999999997], [0.8097538...
162.983892
2
0
0
0
null
null
null
null
null
0
861.6287
1.66286
0.690892
84,641.72
mp-1705
mp-1705-2
Sb2O5
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": [[6.3633204171228295, -2.412500273194143, 0.0], [6.3633204171228295, 2.412500273194143, 0.0], [-1.297294242739835, 0.0, 5.31474284388432]], "positions": [[0.42514241999999924, 0.5748575800000006, 0.75], [0.5748575800000009, 0.4251424199999993, 0.24999999999999986], [0.011754879999999808, 0.1902461200000007, 0....
163.17868
2
1
0
0
null
null
null
null
null
0
859.5437
1.66365
null
null
mp-1707
mp-1707-2
BaN6
11
14
14
84
[[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": [[5.449744671541575, 0.0, 0.0], [0.0, 4.3592821270028645, 0.0], [-1.554220971832694, 0.0, 9.462133150122852]], "positions": [[0.7928263900000001, 0.7500000000000004, 0.66752849], [0.2071736099999999, 0.25, 0.33247151], [0.6378032600000002, 0.25, 0.90441089], [0.3621967399999999, 0.7500000000000004, 0.09558911]...
224.791656
2
1
0
0
3ph
13x16x7
0.208867
0.2218
0.430667
-25.4716
2,277.863
3.26822
1.13052
141,352.38
mp-1714
mp-1714
FeSi2
64
24
48
96
[[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, 1]]
{"cell": [[4.895606444395754, -3.856837889808119, 0.0], [4.895606444395754, 3.856837889808119, 0.0], [0.0, 0.0, 7.750243217882252]], "positions": [[0.0816913099999996, 0.1712267699999999, 0.2266992599999997], [0.4183086900000006, 0.3287732299999999, 0.7266992599999997], [0.32877323000000025, 0.41830869000000037, 0.2733...
292.673371
2
1
0
0
3ph
11x11x9
21.4455
0.511567
21.957067
0
524.6621
0.875024
0.397628
98,688.21
mp-1714
mp-1714-2
FeSi2
64
24
48
96
[[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, 1]]
{"cell": [[4.89311653, -3.854876294999998, 0.0], [4.89311653, 3.854876294999998, 0.0], [0.0, 0.0, 7.74630143]], "positions": [[0.0816913099999996, 0.1712267700000001, 0.22669926], [0.41830869000000037, 0.3287732300000001, 0.72669926], [0.32877322999999986, 0.4183086900000005, 0.27330074], [0.1712267700000002, 0.0816913...
292.227036
2
0
0
0
3ph
11x11x9
21.403933
0.505633
21.909567
0
525.8743
0.875181
0.392063
59,542.56
mp-1716
mp-1716
Rh2O3
60
20
20
80
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[7.22539697, 0.0, 0.0], [0.0, 5.16453821, 0.0], [0.0, 0.0, 5.34819955]], "positions": [[0.0, 0.0494706600000001, 0.75], [0.5, 0.45052934, 0.25], [0.0, 0.9505293399999998, 0.25], [0.5, 0.5494706600000001, 0.75], [0.84863898, 0.6068889, 0.6128227800000001], [0.15136101999999999, 0.6068889, 0.8871772200000001], ...
199.572552
2
0
0
0
3ph
9x13x13
41.210433
0.2007
41.411133
0
651.4615
1.15761
0.545703
35,109.63
mp-1747
mp-1747
K2Te
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, 4.04439273, 4.04439273], [4.04439273, 0.0, 4.04439273], [4.04439273, 4.04439273, 0.0]], "positions": [[0.25, 0.25, 0.25], [0.75, 0.75, 0.75], [0.0, 0.0, 0.0]], "symbols": ["K", "K", "Te"], "pbc": [true, true, true]}
132.309174
2
0
0
0
3ph
14x14x14
2.356767
0.018433
2.3752
0
139.479
0.481677
0.172922
34,329.72
mp-1767
mp-1767
Tm2O3
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": [[-5.176015369999999, 5.176015369999999, 5.176015369999999], [5.176015369999999, -5.176015369999999, 5.176015369999999], [5.176015369999999, 5.176015369999999, -5.176015369999999]], "positions": [[0.7721037800000011, 0.5430531200000005, 0.5112363500000006], [0.7709493399999995, 0.7278962199999992, 0.2391325699...
554.685308
2
0
0
0
3ph
8x8x8
10.4345
0.4046
10.8391
0
626.0724
0.868797
0.745956
250,319.5
mp-1778
mp-1778
BeO
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, 1.901672015, 1.901672015], [1.901672015, 0.0, 1.901672015], [1.901672015, 1.901672015, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.75, 0.75, 0.75]], "symbols": ["Be", "O"], "pbc": [true, true, true]}
13.754248
2
0
0
0
3ph
30x30x30
338.7915
0.0183
338.8098
0
1,077.644
0.790824
0.020035
15,754.47
mp-1779
mp-1779
YbTe
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, 3.114674735, 3.114674735], [3.114674735, 0.0, 3.114674735], [3.114674735, 3.114674735, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Te", "Yb"], "pbc": [true, true, true]}
60.432157
2
0
0
0
3ph
18x18x18
9.299167
0.016567
9.315733
0
147.7327
1.10698
0.224924
17,196.79
mp-1784
mp-1784
CsF
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, 2.97863248, 2.97863248], [2.97863248, 0.0, 2.97863248], [2.97863248, 2.97863248, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["F", "Cs"], "pbc": [true, true, true]}
52.854353
2
0
0
0
3ph
19x19x19
1.7557
0.068467
1.824167
0
234.8452
1.23111
3.10764
27,036.7
mp-1788
mp-1788
As2O5
19
28
28
112
[[0.9999999999999999, 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": [[4.6533560028440695, 0.0, 0.0], [0.0, 8.681185287295795, 0.0], [0.0, 0.0, 8.681269306208286]], "positions": [[0.8750037100000003, 0.0343780600000001, 0.7156225400000001], [0.37500370999999993, 0.4656219399999999, 0.2843774599999999], [0.12499629000000011, 0.5343780600000001, 0.7843774599999999], [0.6249962900...
350.69416
2
1
0
0
null
null
null
null
null
-28.15322
924.8546
1.86209
null
653,990.63
mp-1788
mp-1788-2
As2O5
19
28
28
112
[[0.9999999999999999, 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": [[4.649539309999999, 0.0, 0.0], [0.0, 8.67406496, 0.0], [0.0, 0.0, 8.674148909999998]], "positions": [[0.8750037100000001, 0.0343780600000001, 0.7156225400000004], [0.37500371, 0.46562193999999973, 0.2843774599999997], [0.12499629000000011, 0.5343780600000001, 0.7843774599999997], [0.6249962900000002, 0.965621...
349.831947
2
0
0
0
null
null
null
null
null
-31.82028
929.084
1.86082
null
52,694.15
mp-1794
mp-1794
BeO
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, 1.8113243349999995, 1.8113243349999995], [1.8113243349999995, 0.0, 1.8113243349999995], [1.8113243349999995, 1.8113243349999995, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Be", "O"], "pbc": [true, true, true]}
11.885533
2
0
0
0
3ph
31x31x31
12.4226
0.5935
13.0161
0
987.6622
1.06224
0.028985
9,312.01
mp-1818
mp-1818
SiF4
217
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": [[-2.728586535, 2.728586535, 2.728586535], [2.728586535, -2.728586535, 2.728586535], [2.728586535, 2.728586535, -2.728586535]], "positions": [[0.6664040799999995, 0.0, 0.0], [1.2370438179491141e-17, 0.6664040799999995, 0.0], [0.0, 0.0, 0.6664040799999995], [0.3335959200000004, 0.3335959200000005, 0.33359592000...
81.25932
2
0
0
0
null
null
null
null
null
-28.74578
1,011.233
1.10164
0.047488
20,276.28
mp-1818
mp-1818-2
SiF4
217
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": [[-2.732244229610652, 2.732244229610652, 2.732244229610652], [2.732244229610652, -2.732244229610652, 2.732244229610652], [2.732244229610652, 2.732244229610652, -2.732244229610652]], "positions": [[0.6664039800000003, 1.6253642519846986e-16, 1.6253642519846986e-16], [3.36679766306372e-16, 0.6664039800000003, 1....
81.586545
2
1
0
0
3ph
16x16x16
41.820567
0.0571
41.877667
-26.92955
1,005.648
1.10083
0.18916
null
mp-1819
mp-1819
SbO2
15
12
24
144
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[6.022470415, -2.43709271, 0.0], [6.022470415, 2.43709271, 0.0], [-1.3903768799999998, 0.0, 5.21451821]], "positions": [[0.5062042299999997, 0.6806645700000001, 0.9682035100000002], [0.31933543000000003, 0.4937957699999995, 0.5317964899999998], [0.49379576999999997, 0.3193354299999997, 0.0317964899999998], [0...
153.070292
2
0
0
0
null
null
null
null
null
-19.01807
783.3999
1.39829
0.681366
80,930.73
mp-1819
mp-1819-2
SbO2
15
12
24
144
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[6.0246931362930285, -2.437992735140654, 0.0], [6.0246931362930285, 2.437992735140654, 0.0], [-1.3908926315177426, 0.0, 5.216439501625823]], "positions": [[0.5062040699999998, 0.6806646900000006, 0.9682034900000003], [0.3193353099999998, 0.4937959300000004, 0.5317965099999998], [0.4937959300000004, 0.31933530...
153.239776
2
1
0
0
null
null
null
null
null
-18.76198
781.8248
1.39858
null
null
mp-1820
mp-1820
YbS
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, 2.777153405, 2.777153405], [2.777153405, 0.0, 2.777153405], [2.777153405, 2.777153405, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["S", "Yb"], "pbc": [true, true, true]}
42.838041
2
0
0
0
3ph
20x20x20
26.246067
0.01
26.256067
0
294.4835
1.16142
0.277868
24,380.84
mp-1821
mp-1821
WSe2
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": [[3.2695156500636324, 0.0, 0.0], [-1.6347578250318162, 2.8314836110258987, 0.0], [0.0, 0.0, 13.40275645000003]], "positions": [[0.33333333333333326, 0.6666666666666666, 0.6248129299999997], [0.6666666666666667, 0.3333333333333333, 0.1248129299999996], [0.33333333333333326, 0.6666666666666667, 0.875187070000000...
124.07709
2
0
0
0
3ph
23x23x5
41.162767
0.0279
41.190667
0
307.1281
0.889191
0.479561
7,281.87
mp-1840
mp-1840
TiO2
61
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, 1, 0], [0, 0, 2]]
{"cell": [[5.12577581, 0.0, 0.0], [0.0, 9.17353419, 0.0], [0.0, 0.0, 5.44293954]], "positions": [[0.4648439500000001, 0.76997122, 0.89085326], [0.9648439500000001, 0.73002878, 0.10914673999999999], [0.0351560499999999, 0.23002878, 0.3908532600000001], [0.5351560499999999, 0.26997121999999996, 0.60914674], [0.5351560499...
255.935071
2
0
0
0
3ph
14x7x13
3.278033
0.9638
4.241833
0
856.2074
1.27956
1.22731
93,925.02
mp-1840
mp-1840-2
TiO2
61
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, 1, 0], [0, 0, 2]]
{"cell": [[5.127688108512318, 0.0, 0.0], [0.0, 9.176956605734611, 0.0], [0.0, 0.0, 5.444970164352449]], "positions": [[0.4648439500000001, 0.7699712200000001, 0.89085326], [0.9648439500000001, 0.7300287799999999, 0.1091467400000001], [0.0351560499999999, 0.23002877999999988, 0.39085326], [0.5351560499999998, 0.26997122...
256.221627
2
1
0
0
3ph
14x7x13
3.135267
0.970133
4.1054
0
854.6884
1.27951
1.24696
207,167.7
mp-1848
mp-1848
Te2Ru
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": [[6.3714772800000015, 0.0, 0.0], [0.0, 6.3714772800000015, 0.0], [0.0, 0.0, 6.3714772800000015]], "positions": [[0.3714942099999996, 0.3714942099999996, 0.3714942099999996], [0.12850579000000037, 0.6285057900000002, 0.8714942099999995], [0.8714942099999995, 0.12850579000000037, 0.6285057900000002], [0.62850579...
258.654725
2
0
0
0
3ph
11x11x11
21.2129
0.1332
21.3461
0
268.7513
1.05451
0.843831
16,861.36
mp-1853
mp-1853
Sr3P14
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": [[6.267673713942331, 0.0, 0.0], [0.0, 12.608876520000004, 0.0], [-6.234249413797089, 0.0, 9.491007138253948]], "positions": [[0.6342392100000002, 0.3154570700000002, 0.96339048], [0.3657607899999996, 0.8154570700000002, 0.5366095199999997], [0.3657607899999997, 0.6845429299999998, 0.0366095199999998], [0.63423...
750.058387
2
0
0
0
3ph
12x6x6
0.5962
0.124967
0.721167
0
461.6262
1.54331
0.438255
74,169.46
mp-1858
mp-1858
HfO2
61
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, 1, 0], [0, 0, 2]]
{"cell": [[5.02430484, 0.0, 0.0], [0.0, 9.94427127, 0.0], [0.0, 0.0, 5.19636983]], "positions": [[0.9975988599999999, 0.9767750300000002, 0.2615302300000001], [0.49759885999999987, 0.5232249699999998, 0.7384697699999999], [0.5024011400000001, 0.0232249699999998, 0.76153023], [0.0024011400000001, 0.4767750300000002, 0.2...
259.626487
2
0
0
0
3ph
14x7x13
9.354733
0.442333
9.797067
0
789.4391
1.09875
0.702564
149,299.68
mp-1863
mp-1863
SiAs
12
12
24
144
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[7.927485871101289, -1.8468610420023357, 0.0], [7.927485871101289, 1.8468610420023357, 0.0], [-2.726093483140458, 0.0, 9.218671598849815]], "positions": [[0.8693939599999999, 0.86939396, 0.58476748], [0.13060604, 0.13060604, 0.41523252], [0.7609754599999998, 0.7609754600000003, 0.7059720399999998], [0.2390245...
269.940493
2
1
0
0
3ph
11x11x9
13.233233
0.042867
13.2761
0
507.9277
1.28262
0.29286
25,180.91
mp-1863
mp-1863-2
SiAs
12
12
24
144
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[7.924893350000005, -1.846257235, 0.0], [7.924893350000005, 1.846257235, 0.0], [-2.725199890000002, 0.0, 9.21565713]], "positions": [[0.8693939500000001, 0.8693939499999997, 0.5847674600000001], [0.13060604999999997, 0.1306060499999999, 0.41523254000000004], [0.7609754399999997, 0.7609754399999992, 0.70597206...
269.675778
2
0
0
0
3ph
11x11x9
13.803033
0.043933
13.846967
0
508.5803
1.28032
0.302265
15,105.02
mp-1873
mp-1873
ZnF2
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": [[4.7209341, 0.0, 0.0], [0.0, 4.7209341, 0.0], [0.0, 0.0, 3.13836082]], "positions": [[0.6962317099999998, 0.6962317099999998, 0.0], [0.8037682900000002, 0.1962317099999997, 0.5], [0.3037682900000002, 0.3037682900000002, 0.0], [0.1962317099999997, 0.8037682900000002, 0.5], [0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "s...
69.945334
2
0
0
0
3ph
15x15x22
7.714733
0.2502
7.964933
0
509.7152
1.23365
0.695697
15,325.26