Datasets:

phonix-db
/

phonix-summary

mp_id large_string	unique_id large_string	formula large_string	spg_number int64	natoms_prim float64	natoms_conv int64	natoms_sc int64	trans_conv2prim large_string	trans_conv2sc large_string	structure large_string	volume[A^3] float64	nac float64	volume_relaxation int64	modulus[GPa] float64	fc2_error[%] float64	fc3_error[%] float64	fc_higher_error[%] float64	kp[W/mK] float64	kc[W/mK] float64	klat[W/mK] float64	qmesh string	qmesh_density float64	min_phfreq[cm^-1] float64	max_phfreq[cm^-1] float64	phfreq[cm^-1] large_string	phdos[a.u.] large_string	pdos[a.u.] large_string	kspec_freq[W/mK/cm^-1] string	kcumu_norm_freq string	mfp[nm] string	log10[mfp[nm]] string	kspec_mfp[W/mK/nm] string	kcumu_norm_mfp string	calc_time[sec] float64
mp-7	mp-7	S	148	6	18	54	[[0.667, -0.333, -0.333], [0.333, 0.333, -0.667], [0.333, 0.333, 0.333]]	[[1, 0, 0], [0, 1, 0], [0, 0, 3]]	{"cell": [[10.427366252521114, 0.0, 0.0], [-5.213683126260557, 9.030364069247826, 0.0], [0.0, 0.0, 4.311136339999998]], "positions": [[0.2899734800000006, 0.4700556566666666, 0.5626893066666672], [0.5134155099999993, 0.376693186666666, 0.2293559733333339], [0.19661100999999986, 0.1532511566666673, 0.8960226400000004], ...	405.949158	2	0	null	1.77092	0.561195	null	1.064967	0.049867	1.114833	14x14x14	2,744	0	475.3893	[-23.76946, -13.345756799999998, -2.922053599999998, 7.501649600000004, 17.925352800000002, 28.349056, 38.77275920000001, 49.1964624, 59.62016560000001, 70.04386880000001, 80.467572, 90.89127520000001, 101.31497840000002, 111.73868160000002, 122.1623848, 132.586088, 143.0097912, 153.4334944, 163.8571976, 174.2809007999...	[0.0, 0.0, 0.0, 0.0008502975267365858, 0.005999174166743888, 0.01615645462410648, 0.035749429801040705, 0.08841445329830762, 0.08303213828095847, 0.07747554384733854, 0.18200214177156676, 0.06630629098280988, 0.041651120211276385, 0.011541146008720068, 0.0, 0.0, 0.0, 0.0, 0.04434922957286313, 0.1349488684670758, 0.1956...	{"S": [0.0, 0.0, 0.0, 0.0008502976183370871, 0.005999173246738152, 0.016156453124123685, 0.03574942628101776, 0.0884144546982709, 0.08303214668101584, 0.07747554384733853, 0.18200210777139464, 0.06630629098280988, 0.04165111573129658, 0.011541146528734295, 0.0, 0.0, 0.0, 0.0, 0.04434922957286313, 0.1349488932665893, 0....	[0.0, 0.0, 0.0, 0.008595662273192367, 0.0199235562565419, 0.03548344976506818, 0.05749782501557082, 0.06966712655457488, 0.05265526749692229, 0.025757200092379917, 0.013656513273962997, 0.005861655387085185, 0.002900384267728538, 0.0002529045974815211, 0.0, 0.0, 0.0, 0.0, 0.002100707448073311, 0.01031424913252666, 0.00...	[0.0, 0.0, 0.0, 0.009799832030219868, 0.06938162381475765, 0.16727751730152635, 0.31508035401161855, 0.5119148170307135, 0.7047301316568437, 0.8162346546315221, 0.8704990117482905, 0.8908009992880029, 0.9038447216200189, 0.9065143155410476, 0.9065340015055876, 0.9065340015055876, 0.9065340015055876, 0.9065340015055876,...	[5.084742, 5.17092, 5.258559, 5.347684, 5.438318, 5.530489, 5.624222, 5.719544, 5.816481, 5.915061, 6.015312, 6.117262, 6.22094, 6.326375, 6.433597, 6.542637, 6.653524, 6.766291, 6.880969, 6.99759, 7.116188, 7.236796, 7.359449, 7.48418, 7.611025, 7.740019, 7.871201, 8.004605, 8.14027, 8.278235, 8.418538, 8.561219, 8.70...	[0.7062689216994827, 0.7135678187956025, 0.7208667509813211, 0.7281657364525236, 0.7354645989130065, 0.7427635328621319, 0.7500624548766568, 0.7573614053353317, 0.7646603137739757, 0.7719592277174224, 0.7792581580872125, 0.7865570815632816, 0.7938560126600502, 0.8011549314310776, 0.8084538532464401, 0.8157528253464744,...	[0.005822888, 0.003732802, 0.007903679, 0.0090743, 0.004411485, 0.00805947, 0.003382878, 0.009663897, 0.006425525, 0.006557154, 0.007020795, 0.003942696, 0.005664926, 0.008249767, 0.006487562, 0.003628371, 0.002943895, 0.005678611, 0.00604326, 0.004093728, 0.0009076369, 0.003094085, 0.00770319, 0.01137024, 0.0052695, 0...	[0.3951564845007695, 0.3987270419412324, 0.4062872152272873, 0.41496710951093274, 0.4191868679090794, 0.4268960694980769, 0.4301319350052944, 0.43937580289237343, 0.44552202471880237, 0.45179412667788366, 0.4585097743627318, 0.4622811087017033, 0.46769978927512745, 0.47559101965777056, 0.48179664236746483, 0.4852672417...	1,905.37
mp-14	mp-14	Se	1	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": [[4.03009627, 0.0, 0.0], [-2.0150297299999997, 3.49018732, 0.0], [-5.88499999997e-05, -4.36399999999e-05, 5.133314539999996]], "positions": [[0.7501685199999992, 0.7501709099999982, 0.3333315599999995], [0.2498321400000001, 7.099999999999999e-07, 0.6666679799999998], [0.9999983299999992, 0.2498283699999994, 4....	72.204129	2	0	null	1.28032	null	null	null	null	null	null	null	-15.20353	221.4348	[-15.09334, -10.147599199999998, -5.201858399999999, -0.25611759999999784, 4.6896232000000015, 9.635364000000001, 14.581104800000004, 19.5268456, 24.472586400000004, 29.418327200000007, 34.364068, 39.309808800000006, 44.25554960000001, 49.201290400000005, 54.1470312, 59.09277200000001, 64.0385128, 68.9842536, 73.929994...	[0.0, 9.642709987112923e-05, 0.0002441807119107407, 0.0003747443584398586, 0.0005543509560043519, 0.0009736939530286862, 0.0020349771171187542, 0.003645638006166329, 0.005908648770893546, 0.009015838460864619, 0.013588057818686834, 0.020878308168255585, 0.03335839591971605, 0.05233266272794958, 0.0814573698291701, 0.10...	{"Se": [0.0, 9.642707887118801e-05, 0.00024418072991080984, 0.0003747443484401572, 0.0005543510160036604, 0.0009736938030290319, 0.0020349767971175096, 0.003645637906158953, 0.005908648770893545, 0.009015838460864619, 0.013588052818689139, 0.020878312168255586, 0.03335839591971605, 0.05233266372787352, 0.08145736982917...	null	null	null	null	null	null	7,924.24
mp-19	mp-19	Te	5	3	6	144	[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]	[[2, 0, 0], [0, 4, 0], [0, 0, 3]]	{"cell": [[7.45540564, 0.0, 0.0], [0.0, 4.3211006, 0.0], [-0.0110134599999995, 0.0, 5.951344070000005]], "positions": [[0.1440429799999999, 0.1429254100000003, 0.33324657], [0.8559570200000001, 0.1429254100000003, 0.6667534299999998], [0.5, 0.21415015999999984, 0.0], [0.6440429799999999, 0.6429254100000003, 0.33324657]...	191.725869	2	0	null	1.01062	null	null	null	null	null	null	null	-10.7954	159.701	[-11.5916, -8.153255999999999, -4.714911999999999, -1.2765679999999993, 2.1617760000000015, 5.60012, 9.038464000000001, 12.476808000000002, 15.915152000000003, 19.353496000000003, 22.79184, 26.230184, 29.668528000000002, 33.106872, 36.545216, 39.983560000000004, 43.421904000000005, 46.860248000000006, 50.29859200000000...	[3.609487e-31, 0.0005936649930017131, 0.0007949313000000001, 0.0010049846561555682, 0.00117128, 0.001392027, 0.0019672150000000005, 0.0030617171830536675, 0.004663879063394972, 0.006713236253724708, 0.009891635, 0.015154352563448773, 0.024044503790037756, 0.038467286573526376, 0.06134552731787063, 0.08366813500000005, ...	{"Te": [3.609488e-31, 0.0005936650430017932, 0.0007949313000000001, 0.0010049848061557682, 0.0011712795, 0.0013920271000000001, 0.0019672154, 0.0030617165830498284, 0.004663879063394972, 0.006713236253724708, 0.009891635, 0.015154354063456771, 0.02404450379002176, 0.03846729157357437, 0.06134552731787062, 0.08366814000...	null	null	null	null	null	null	2,687.75
mp-19	mp-19-2	Te	5	3	6	144	[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]	[[2, 0, 0], [0, 4, 0], [0, 0, 3]]	{"cell": [[7.459987565357553, 0.0, 0.0], [0.0, 4.323756251666415, 0.0], [-0.0110202286258912, 0.0, 5.955001632797061]], "positions": [[0.1440429799999995, 0.1429254100000006, 0.33324657], [0.8559570200000002, 0.1429254100000006, 0.66675343], [0.5, 0.2141501600000003, 0.0], [0.6440429799999996, 0.6429254100000006, 0.333...	192.079577	2	1	39.611085	0.859627	null	null	null	null	null	null	null	-9.607939	159.1042	[-13.02812, -9.5762696, -6.124419199999999, -2.6725687999999987, 0.7792816000000009, 4.231132000000001, 7.682982400000002, 11.1348328, 14.586683200000001, 18.0385336, 21.490384, 24.942234399999997, 28.3940848, 31.8459352, 35.2977856, 38.749636, 42.2014864, 45.6533368, 49.1051872, 52.5570376, 56.008888, 59.4607384, 62.9...	[0.0, 0.00047478008356553633, 0.00062510643044705, 0.0008083080430496387, 0.0009992597543219467, 0.0012284498719308257, 0.0018802082690821858, 0.00292875325769099, 0.004964331800822489, 0.008078535769135323, 0.011161303200724204, 0.015618143146964967, 0.021809473647331924, 0.03199396937448796, 0.05134076651079677, 0.05...	{"Te": [0.0, 0.0004747800255653715, 0.00062510643044705, 0.0008083081430496387, 0.0009992598503225695, 0.0012284501619310036, 0.0018802084210820047, 0.0029287529756937057, 0.004964331800822489, 0.008078535769135323, 0.011161302800695105, 0.015618141766960763, 0.02180947060733063, 0.031993972014637974, 0.051340767710835...	null	null	null	null	null	null	18,249.09
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": [[4.45170873, 0.0, 0.0], [0.0, 4.45170873, 0.0], [0.0, 0.0, 4.45170873]], "positions": [[0.1556046799999997, 0.1556046799999997, 0.1556046799999997], [0.3443953200000003, 0.1556046799999997, 0.8443953200000004], [0.1556046799999997, 0.8443953200000004, 0.3443953200000003], [0.3443953200000003, 0.84439532000000...	88.222675	2	0	null	1.1809	0.389523	null	352.8247	0.2705	353.0952	20x20x20	8,000	0	1,349.042	[1.097373e-10, 26.80996000010754, 53.619920000105346, 80.42988000010315, 107.23984000010095, 134.04980000009877, 160.85976000009657, 187.66972000009437, 214.47968000009217, 241.28964000008997, 268.09960000008783, 294.9095600000856, 321.71952000008343, 348.5294800000812, 375.33944000007904, 402.1494000000768, 428.959360...	[0.0, 7.244521809814115e-06, 2.8772641538735765e-05, 0.00011241592715659981, 0.0002178892771373751, 0.00036039927182658713, 0.0005360080544230217, 0.0007517364540563692, 0.0010132600295691017, 0.0013240644181553955, 0.0016951248000012928, 0.002126769181822601, 0.0026479109883207896, 0.003260578764089817, 0.003996749798...	{"C": [0.0, 7.244521621814569e-06, 2.877264017873706e-05, 0.00011241593755656102, 0.00021788929073745595, 0.00036039928382642543, 0.0005360080684232238, 0.0007517364628564098, 0.0010132600295691017, 0.0013240642621566087, 0.0016951247000012927, 0.002126768957822924, 0.0026479110003183636, 0.003260578472090221, 0.003996...	[0.0, 0.0, 1.0678150486253486, 3.460822117997081, 9.774067856372081, 6.090830360895279, 8.494660860123119, 2.7582157745192863, 5.573917666148254, 2.5778753849949627, 5.696313095012495, 4.536328119534429, 4.19744421210725, 5.102081274333767, 5.843441333639063, 5.478370186618992, 6.4491517886610525, 6.160411214601836, 6....	[0.0, 0.0, 0.0030264936295881038, 0.013259336280946572, 0.04280721134420745, 0.08010780127079462, 0.12711863698398024, 0.15615596724012681, 0.1964717125252748, 0.2319520835842987, 0.2724457401473673, 0.30839999820304886, 0.35553759792871187, 0.3975472184035107, 0.44242521750008934, 0.4909714312482731, 0.538643455439767...	[5.206172, 5.420846, 5.644371, 5.877114, 6.119453, 6.371786, 6.634523, 6.908094, 7.192945, 7.489542, 7.798369, 8.119931, 8.454752, 8.803379, 9.166381, 9.544352, 9.937908, 10.34769, 10.77437, 11.21865, 11.68124, 12.16291, 12.66444, 13.18665, 13.7304, 14.29656, 14.88608, 15.49989, 16.13902, 16.80451, 17.49743, 18.21893, ...	[0.7165185121053217, 0.7340670696491213, 0.7516155518501023, 0.7691641149258601, 0.786712603567352, 0.8042611813507176, 0.8218097040030632, 0.839358238479027, 0.8569067395322855, 0.8744552605627031, 0.8920037811048946, 0.9095523387920901, 0.9271008731270034, 0.9446493993532101, 0.9621979047043997, 0.9797464479337238, 0...	[0.02009725, 0.01876509, 0.01620676, 0.01937907, 0.01797076, 0.02321579, 0.01980862, 0.02084674, 0.02090036, 0.02163263, 0.03174821, 0.01854321, 0.02668776, 0.02021191, 0.03123678, 0.01803715, 0.03000318, 0.02707425, 0.05302622, 0.04254932, 0.04413649, 0.04288408, 0.06351311, 0.05561076, 0.08315698, 0.05047157, 0.05791...	[0.0008180507195544503, 0.0008712361031396807, 0.0009171708153533293, 0.0009720967341935393, 0.0010230308441213358, 0.0010888310694471017, 0.0011449745977084795, 0.0012040601152137407, 0.0012632978338966477, 0.001324610817053901, 0.0014145943073358418, 0.0014671510462059536, 0.001542791913781009, 0.0016000782263035948,...	14,198.66
mp-25	mp-25	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	69.977358	1.86449	0.262353	null	0.0247	0.1848	0.2095	12x12x12	1,728	0	2,430.4	[1.097373e-10, 48.656600000107545, 97.31320000010535, 145.96980000010316, 194.62640000010097, 243.28300000009878, 291.9396000000966, 340.5962000000944, 389.25280000009224, 437.90940000009005, 486.56600000008785, 535.2226000000857, 583.8792000000834, 632.5358000000812, 681.192400000079, 729.8490000000769, 778.5056000000...	[0.0, 0.42059280354598216, 0.01990647256821934, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]	{"N": [0.0, 0.42059279894598905, 0.01990646856814529, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]}	[0.006077442762437298, 0.0007556106122024141, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]	[0.24598682234119063, 0.9818111871241665, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.999999595271148, 0.9999995952...	[5.003188, 5.006377, 5.009569, 5.012763, 5.015959, 5.019157, 5.022357, 5.025559, 5.028763, 5.031969, 5.035177, 5.038387, 5.041599, 5.044813, 5.04803, 5.051248, 5.054468, 5.057691, 5.060915, 5.064142, 5.06737, 5.070601, 5.073834, 5.077068, 5.080305, 5.083544, 5.086785, 5.090028, 5.093273, 5.09652, 5.09977, 5.103021, 5.1...	[0.6992468222575019, 0.6995235505967752, 0.6998003627986714, 0.7000771719529001, 0.700353977952937, 0.7006307806924656, 0.700907580065376, 0.7011843759657652, 0.7014611682879366, 0.7017379569263998, 0.7020147417758702, 0.702291522731269, 0.7025682996877225, 0.7028450725405624, 0.7031219272178019, 0.703398691495419, 0.7...	[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,...	[0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951, 0.9718583934692951,...	25,937.99
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": [[5.784449156666667, 0.0, 0.0], [0.0, 5.784449156666667, 0.0], [0.0, 0.0, 5.784449156666667]], "positions": [[0.0554639299999998, 0.0554639299999998, 0.0554639299999998], [0.4445360700000002, 0.9445360700000003, 0.5554639299999997], [0.5554639299999997, 0.4445360700000002, 0.9445360700000003], [0.9445360700000...	193.546813	null	0	null	1.857	null	null	null	null	null	null	null	-13.43734	2,440.596	[-136.139, -82.51020000000001, -28.881400000000014, 24.74739999999997, 78.37619999999998, 132.005, 185.63379999999995, 239.26259999999996, 292.8914, 346.5202, 400.149, 453.77779999999996, 507.4065999999999, 561.0354, 614.6641999999999, 668.293, 721.9218, 775.5505999999999, 829.1794, 882.8081999999999, 936.437, 990.0658...	[0.0, 0.0, 0.0, 0.48360626384955857, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]	{"N": [0.0, 0.0, 0.0, 0.483606258649628, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]}	null	null	null	null	null	null	713.91
mp-39	mp-39	Tl	229	1	2	128	[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]	[[4, 0, 0], [0, 4, 0], [0, 0, 4]]	{"cell": [[3.85694221, 0.0, 0.0], [0.0, 3.85694221, 0.0], [0.0, 0.0, 3.85694221]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Tl", "Tl"], "pbc": [true, true, true]}	57.375885	null	0	null	1.23342	null	null	null	null	null	null	null	-126.4291	78.42153	[-136.6716, -132.17990920000003, -127.68821840000001, -123.19652760000001, -118.70483680000001, -114.21314600000001, -109.72145520000001, -105.22976440000002, -100.7380736, -96.24638280000002, -91.754692, -87.26300120000002, -82.77131040000002, -78.27961960000002, -73.78792880000002, -69.29623800000002, -64.80454720000...	[0.0, 0.0, 0.0, 0.0, 0.0005054468583285303, 0.0008441263312541596, 0.0012454052134973361, 0.0016851949798913717, 0.0056806715446134975, 0.012370584956864383, 0.018930664290020226, 0.026916907210735933, 0.03511703034698512, 0.033941090477963634, 0.026015419170742377, 0.02292550168029075, 0.028998388753434853, 0.03103765...	{"Tl": [0.0, 0.0, 0.0, 0.0, 0.0005054468583285303, 0.0008441263312541596, 0.0012454052134973361, 0.0016851949798913717, 0.0056806715446134975, 0.012370584956864383, 0.018930664290020226, 0.026916907210735933, 0.03511703034698512, 0.033941090477963634, 0.026015419170742377, 0.02292550168029075, 0.028998388753434853, 0.0...	null	null	null	null	null	null	1,613.27
mp-39	mp-39-2	Tl	229	1	2	128	[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]	[[4, 0, 0], [0, 4, 0], [0, 0, 4]]	{"cell": [[3.884718730089512, 0.0, 0.0], [0.0, 3.884718730089512, 0.0], [0.0, 0.0, 3.884718730089512]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Tl", "Tl"], "pbc": [true, true, true]}	58.624444	null	0	31.162222	1.24222	null	null	null	null	null	null	null	-114.5355	84.87577	[-124.5061, -120.13367480000001, -115.7612496, -111.3888244, -107.0163992, -102.643974, -98.2715488, -93.8991236, -89.5266984, -85.1542732, -80.781848, -76.4094228, -72.0369976, -67.6645724, -63.2921472, -58.91972199999999, -54.5472968, -50.1748716, -45.802446399999994, -41.4300212, -37.05759599999999, -32.685170799999...	[0.0, 0.0, 0.0, 0.0, 1.920534955776665e-05, 0.00021614444600875313, 0.0007480880104824866, 0.001104159447733359, 0.002270563627142799, 0.0036614066577608795, 0.005973062811034219, 0.006602337214992409, 0.006382349339429681, 0.007263560875232847, 0.009071953340063459, 0.012513128991356445, 0.021260207143750428, 0.030952...	{"Tl": [0.0, 0.0, 0.0, 0.0, 1.920534955776665e-05, 0.00021614444600875313, 0.0007480880104824866, 0.001104159447733359, 0.002270563627142799, 0.0036614066577608795, 0.005973062811034219, 0.006602337214992409, 0.006382349339429681, 0.007263560875232847, 0.009071953340063459, 0.012513128991356445, 0.021260207143750428, 0...	null	null	null	null	null	null	13,304.32
mp-47	mp-47	C	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": [[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	null	1.5385	0.363545	null	1,464.381467	0.0308	1,464.412267	30x30x18	16,200	0	1,314.81	[1.097373e-10, 26.32250000010754, 52.64500000010534, 78.96750000010314, 105.29000000010095, 131.61250000009875, 157.93500000009655, 184.25750000009435, 210.58000000009216, 236.90250000008996, 263.2250000000878, 289.54750000008556, 315.8700000000834, 342.1925000000812, 368.515000000079, 394.8375000000768, 421.1600000000...	[0.0, 4.237726942357402e-06, 1.6821206267102235e-05, 4.107795901736503e-05, 8.479999703208352e-05, 0.00015903341000037108, 0.0002457214862479808, 0.000346695158638836, 0.0004719093231263642, 0.0006258689855637244, 0.000783942440000578, 0.0009691332663852058, 0.0011868829699648704, 0.001455858785564077, 0.00177373993603...	{"C": [0.0, 4.237727618357875e-06, 1.6821209787111694e-05, 4.1077957777369764e-05, 8.480000703208351e-05, 0.0001590334320003711, 0.00024572151184847866, 0.0003466951430388444, 0.00047190929112677905, 0.0006258688995649689, 0.0007839424800005781, 0.000969133242381887, 0.0011868827699648703, 0.0014558589895632473, 0.0017...	[0.0, 0.0, 27.887828533671534, 3.6252238757294677, 3.295995334573467, 5.186833386922359, 18.243187427661173, 24.5862454949857, 22.294079344841613, 12.455443855878844, 12.649270800393262, 13.472946918874348, 21.55216663020593, 15.54423790773551, 19.812669101161617, 17.237850127258728, 20.089551160669146, 17.335649902133...	[0.0, 0.0, 0.030565662593429882, 0.04153606859830725, 0.06462638070046242, 0.10688552994128668, 0.1309550848296331, 0.1763895399375942, 0.20943107227156024, 0.23606123696380055, 0.2706843247294998, 0.30904979079474987, 0.3366179541027495, 0.3713181921862918, 0.4079212693708178, 0.44239032304939474, 0.47742427282034616,...	[5.300237, 5.618503, 5.955881, 6.313516, 6.692627, 7.094503, 7.52051, 7.972098, 8.450802, 8.958252, 9.496172, 10.06639, 10.67086, 11.31161, 11.99085, 12.71087, 13.47412, 14.28321, 15.14088, 16.05005, 17.01382, 18.03546, 19.11844, 20.26646, 21.48341, 22.77343, 24.14092, 25.59052, 27.12717, 28.75608, 30.48282, 32.31323, ...	[0.7242952895047455, 0.7496206170915585, 0.774946011853872, 0.8002712854139682, 0.8255966211553291, 0.8509219766902179, 0.8762472930750826, 0.9015726287888147, 0.9268979264226558, 0.9522232751961991, 0.9775485722033157, 1.0028737521655189, 1.0281994220677222, 1.0535244231706682, 1.0788499701901964, 1.1041752770110023, ...	[0.008780359, 0.01107213, 0.01187487, 0.01554944, 0.01881791, 0.02065579, 0.02523191, 0.03453945, 0.03483428, 0.06191403, 0.05145267, 0.07205624, 0.1050235, 0.1164928, 0.1429054, 0.1512758, 0.1836994, 0.1757224, 0.236306, 0.2273021, 0.2405893, 0.298263, 0.256453, 0.183847, 0.1697208, 0.1061356, 0.1288639, 0.123522, 0.1...	[3.6959001120441674e-05, 4.4518827994791745e-05, 5.262674953792876e-05, 6.324358647850166e-05, 7.609205510579332e-05, 9.019541841088459e-05, 0.00010742325042793225, 0.0001310061238521618, 0.00015479028076588775, 0.00019706391023903435, 0.00023219477523229876, 0.0002813932941463238, 0.00035310122005925156, 0.00043264022...	11,983.59
mp-66	mp-66	C	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": [[3.55668874, 0.0, 0.0], [0.0, 3.55668874, 0.0], [0.0, 0.0, 3.55668874]], "positions": [[0.4999999999999997, 0.0, 0.0], [0.24999999999999986, 0.24999999999999986, 0.7499999999999997], [0.4999999999999997, 0.4999999999999997, 0.4999999999999997], [0.24999999999999986, 0.7499999999999997, 0.24999999999999986], [...	44.992236	2	0	null	0.700829	0.090221	null	1,799.5127	0.161433	1,799.674133	32x32x32	32,768	0	1,326.761	[1.097373e-10, 26.56176000010754, 53.123520000105344, 79.68528000010315, 106.24704000010095, 132.80880000009876, 159.37056000009656, 185.93232000009436, 212.49408000009217, 239.05584000008997, 265.6176000000878, 292.17936000008564, 318.7411200000834, 345.3028800000812, 371.864640000079, 398.42640000007685, 424.98816000...	[0.0, 1.4897950196346868e-06, 5.913584824035496e-06, 1.3309033294709265e-05, 2.364639590458295e-05, 7.673334561650362e-05, 0.00010957946225224358, 0.0001533711557459332, 0.00023883198237133416, 0.0003249233258307808, 0.000390362847478096, 0.00048763184864612286, 0.0005972327923733695, 0.0007616490097391244, 0.000916451...	{"C": [0.0, 1.489795035634144e-06, 5.913584904032783e-06, 1.3309030814717324e-05, 2.3646404304599393e-05, 7.673333861662696e-05, 0.00010957948705219425, 0.00015337114694540698, 0.00023883194637067638, 0.0003249232538335764, 0.0003903627874776849, 0.0004876319426446428, 0.0005972327883723827, 0.0007616489117375622, 0.00...	[0.0, 0.0, 37.99077087049558, 0.6307094292776025, 0.38680866018932525, 0.6347636241630283, 13.610103376893168, 0.7631419001648787, 10.334075715761198, 10.952259068059977, 22.81849883544281, 20.13951586295074, 36.44999311125685, 9.984113955396232, 7.629540197008427, 20.511110851048954, 20.678859150864433, 18.49623105660...	[0.0, 0.0, 0.02124516182803167, 0.026502714002207696, 0.10107354315960096, 0.11796814158773991, 0.15599618403096893, 0.18585344686892144, 0.2158666359516083, 0.24821872739132567, 0.2790127023959435, 0.3049105974654945, 0.34462741328040014, 0.3628241117441777, 0.39720199256282807, 0.43054266583210293, 0.4621007132386808...	[5.317019, 5.654138, 6.012631, 6.393855, 6.799249, 7.230347, 7.688779, 8.176276, 8.694683, 9.245959, 9.832187, 10.45558, 11.11851, 11.82346, 12.57312, 13.3703, 14.21803, 15.1195, 16.07814, 17.09755, 18.1816, 19.33438, 20.56025, 21.86385, 23.2501, 24.72425, 26.29186, 27.95886, 29.73156, 31.61665, 33.62126, 35.75298, 38....	[0.7256682122382735, 0.7523664040663256, 0.7790645516616973, 0.805762783106467, 0.8324609460639253, 0.8591591405267506, 0.8858573780765089, 0.912555543169048, 0.9392537526572572, 0.9659519632840619, 0.9926501298759371, 1.0193481293404754, 1.046046591010859, 1.0727445864452354, 1.0994430605538352, 1.1261411519802245, 1....	[0.005602252, 0.005502802, 0.004725074, 0.01024013, 0.01181561, 0.01207632, 0.01564566, 0.02192149, 0.02300746, 0.02522046, 0.04220455, 0.06745574, 0.05486128, 0.06236076, 0.0612499, 0.06260626, 0.07366953, 0.1132088, 0.09759331, 0.1288368, 0.1667213, 0.2026931, 0.24579, 0.2585579, 0.3057688, 0.4650775, 0.3682094, 0.35...	[1.2976024447839977e-05, 1.603356577302403e-05, 1.8658969301291846e-05, 2.4348720655646616e-05, 3.091386025836922e-05, 3.7623858869287406e-05, 4.631709959716627e-05, 5.849740241700236e-05, 7.128106681483539e-05, 8.529440200027782e-05, 0.00010874460341714127, 0.0001462252535074316, 0.00017670798722044728, 0.000211357633...	2,867.45
mp-83	mp-83	S	1	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": [[6.00661222, 0.0, 0.0], [8.86900000005e-05, 14.901303149999993, 0.0], [8.30499999994e-05, 0.2886314300000007, 14.943844359999995]], "positions": [[0.94350976, 0.2185166000000002, 0.48613617999999986], [0.4435075900000001, 0.2814843299999997, 0.013865439999999998], [0.056486539999999905, 0.7814821499999993, 0....	1,337.568958	2	0	null	3.36584	0.651391	null	0.054067	0.1013	0.155367	11x4x4	176	0	537.203	[1.097373e-10, 10.754804000107542, 21.509608000105345, 32.26441200010315, 43.019216000100954, 53.77402000009876, 64.52882400009656, 75.28362800009437, 86.03843200009217, 96.79323600008998, 107.54804000008778, 118.30284400008559, 129.0576480000834, 139.8124520000812, 150.567256000079, 161.3220600000768, 172.076864000074...	[0.0, 0.048145920906609185, 0.1931563936787872, 0.6197668975858472, 0.830343548176854, 1.0474236017541823, 1.233404497163481, 0.4926137149269052, 0.0, 0.5128306898270474, 0.0, 0.0, 0.0, 1.8675826916855993, 0.39470287793873327, 0.0, 1.0416231354412182, 0.0, 0.0, 0.6952959664740344, 0.0, 0.0, 1.0428033408829374, 0.0, 1.4...	{"S": [0.0, 0.04814592584260749, 0.1931563652788329, 0.6197668764258546, 0.8303435273368053, 1.0474237327537055, 1.2334044239636275, 0.49261371662688236, 0.0, 0.51283065552705, 0.0, 0.0, 0.0, 1.8675822432535825, 0.3947029022429977, 0.0, 1.0416229242365276, 0.0, 0.0, 0.6952958846135154, 0.0, 0.0, 1.0428030284851002, 0.0...	[3.0471027333033996e-07, 0.00526574162071289, 0.0031619550633929495, 0.0037213541587404232, 0.0025759349186350805, 0.0007129076772186031, 0.00043045979788383393, 0.0004443957424780429, 8.822601226522513e-07, 6.562754247461736e-05, 0.0, 0.0, 0.0, 0.00018456404178918893, 0.00011658040250665694, 1.1531695077276558e-06, 2....	[5.639321966673415e-06, 0.14370171598509793, 0.39442139828594236, 0.6165201889850691, 0.77714438485733, 0.8342593234720815, 0.8625980812522848, 0.8825283564309685, 0.8876613921131148, 0.8920747347602334, 0.8926791965079209, 0.8926791965079209, 0.8926791965079209, 0.8971740018890796, 0.9275925848470031, 0.92761392869072...	[5.044279, 5.088949, 5.134016, 5.179481, 5.225349, 5.271623, 5.318307, 5.365405, 5.412919, 5.460855, 5.509214, 5.558002, 5.607223, 5.656879, 5.706974, 5.757514, 5.808501, 5.859939, 5.911833, 5.964187, 6.017004, 6.070289, 6.124045, 6.178278, 6.232991, 6.288189, 6.343875, 6.400055, 6.456732, 6.513911, 6.571596, 6.629793,...	[0.7027990994731045, 0.7066280985192837, 0.7104572178026787, 0.714286244276399, 0.7181153021921725, 0.7219443441363942, 0.7257734034276035, 0.729602509643373, 0.7334315282704005, 0.737260645032904, 0.7410896424430331, 0.7449186987185765, 0.7487478283909177, 0.7525768893300643, 0.7564058939818912, 0.7602350026701992, 0....	[0.0, 0.0, 0.0, 0.0, 0.0003061527, 0.0, 0.0002332261, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0004067291, 0.0004063648, 0.0004111513, 0.0, 0.0003336759, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0003581351, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.001056294, 0.0, 0.0, 0.0, 0.0...	[0.8389505033392469, 0.8389505033392469, 0.8389505033392469, 0.8389505033392469, 0.8446166556302298, 0.8446166556302298, 0.848932895626647, 0.848932895626647, 0.848932895626647, 0.848932895626647, 0.848932895626647, 0.848932895626647, 0.848932895626647, 0.848932895626647, 0.848932895626647, 0.848932895626647, 0.8489328...	335,933.62
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": [[4.55055741, 0.0, 0.0], [0.0, 4.55055741, 0.0], [0.0, 0.0, 4.55055741]], "positions": [[0.0, 0.0, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]], "symbols": ["Ne", "Ne", "Ne", "Ne"], "pbc": [true, true, true]}	94.230999	2	0	null	5.26701	null	null	null	null	null	null	null	-16.17707	47.16004	[-16.04385, -14.7804858, -13.5171216, -12.253757399999998, -10.9903932, -9.727028999999998, -8.463664799999998, -7.2003005999999985, -5.936936399999999, -4.673572199999999, -3.410207999999999, -2.146843799999999, -0.8834795999999976, 0.37988460000000046, 1.643248800000002, 2.906613, 4.169977200000002, 5.433341400000003...	[3.125879e-31, 0.01580915720124015, 0.034794094249786855, 0.04609447564615057, 0.027464199717550812, 0.02082864291169327, 0.01691858414593775, 0.013701202245680055, 0.010960328818167725, 0.009121071949635714, 0.008359992694862123, 0.008213472720811589, 0.008291265354265767, 0.008456873377494283, 0.008694963191811778, 0...	{"Ne": [3.125879e-31, 0.01580915720124015, 0.034794094249786855, 0.04609447564615057, 0.027464199717550812, 0.02082864291169327, 0.01691858414593775, 0.013701202245680055, 0.010960328818167725, 0.009121071949635714, 0.008359992694862123, 0.008213472720811589, 0.008291265354265767, 0.008456873377494283, 0.00869496319181...	null	null	null	null	null	null	253.86
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": [[4.673650886253455, 0.0, 0.0], [0.0, 4.673650886253455, 0.0], [0.0, 0.0, 4.673650886253455]], "positions": [[0.0, 0.0, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]], "symbols": ["Ne", "Ne", "Ne", "Ne"], "pbc": [true, true, true]}	102.086615	2	1	0.68457	92.6643	64.2398	null	1.3213	0.0062	1.3275	24x24x24	13,824	0	45.38689	[1.097373e-10, 0.9053172001075427, 1.810634400105348, 2.7159516001031534, 3.6212688001009585, 4.526586000098764, 5.43190320009657, 6.337220400094375, 7.24253760009218, 8.147854800089986, 9.053172000087791, 9.958489200085596, 10.863806400083403, 11.769123600081208, 12.674440800079013, 13.579758000076819, 14.485075200074...	[0.0, 5.476273715391788e-06, 2.1743588591843516e-05, 4.891941818111453e-05, 8.693034489509973e-05, 0.0001358057321363359, 0.00019556019887411876, 0.00026613518461148205, 0.00034763329903467037, 0.00043992249163360875, 0.0006384560865290366, 0.0014330614493203674, 0.0018712020733432197, 0.0023974713776649817, 0.00292140...	{"Ne": [0.0, 5.476273715391788e-06, 2.1743588591843516e-05, 4.891941818111453e-05, 8.693034489509973e-05, 0.0001358057321363359, 0.00019556019887411876, 0.00026613518461148205, 0.00034763329903467037, 0.00043992249163360875, 0.0006384560865290366, 0.0014330614493203674, 0.0018712020733432197, 0.0023974713776649817, 0.0...	[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0005692429810152835, 0.0, 0.00026784486341556473, 0.0, 0.0, 5.425460788128763e-05, 9.630449259071911e-05, 0.0, 4.5782805999344676e-05, 7.673464352594854e-06, 5.6163614046755125e-05, 9.621356753110593e-05, 0.00017038924883726645, 0.0001150208122270765, 0.0010447372653620785, 0.0004323404...	[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0007551503494233969, 0.0007932279324570872, 0.0011485475756093187, 0.001172844737183876, 0.001321597990804364, 0.001393571086403292, 0.0016424656869142816, 0.0017805119325839088, 0.0018412465024460947, 0.001933731406722161, 0.0021861910093990133, 0.0024725569565921994, 0.002714965465407...	[5.192269, 5.391931, 5.599271, 5.814584, 6.038176, 6.270366, 6.511485, 6.761876, 7.021896, 7.291914, 7.572315, 7.863499, 8.16588, 8.479888, 8.805972, 9.144594, 9.496238, 9.861404, 10.24061, 10.6344, 11.04333, 11.46799, 11.90898, 12.36692, 12.84248, 13.33632, 13.84915, 14.3817, 14.93473, 15.50903, 16.10541, 16.72472, 17...	[0.7153571842139906, 0.7317443259399139, 0.7481314874907704, 0.7645186489067473, 0.7809057676328943, 0.7972928912519756, 0.8136800444452171, 0.8300672023644544, 0.8464543929218995, 0.8628415379936779, 0.8792286718417245, 0.8956158358939451, 0.9120029935491689, 0.9283901162539792, 0.9447773002167587, 0.9611644285140447,...	[0.003524589, 0.004867071, 0.00911833, 0.004048575, 0.008834966, 0.001937588, 0.006615782, 0.005542054, 0.006673954, 0.007494861, 0.008457136, 0.01766065, 0.01005754, 0.008590935, 0.02490928, 0.001114145, 0.004321879, 0.00229163, 0.004298641, 0.0006741922, 0.002960123, 0.00358453, 0.004843564, 0.0, 0.002958366, 0.00210...	[0.1815895988148802, 0.1880462304963518, 0.20014244891412883, 0.20551326912033085, 0.2172336654355497, 0.2198040604440803, 0.22858036218744116, 0.2359324401069176, 0.24478608187350168, 0.25472858626549966, 0.26594779800483964, 0.2893761207172962, 0.30271826966356824, 0.31411497874608607, 0.3471592001263972, 0.348637283...	5,506.92
mp-118	mp-118	P	1	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": [[5.448724389381309, 0.0, 0.0], [-1.9712818459789387, 10.272994224207967, 0.0], [-1.4153418567208227, -0.9622099035971691, 10.385365471433852]], "positions": [[0.0961492699999999, 0.9850337800000001, 0.1702239], [0.7924116500000005, 0.4860292400000003, 0.62514882], [0.20758834999999998, 0.51397076, 0.37485118]...	581.317864	null	0	7.518377	1.55806	null	null	null	null	null	null	null	-0.169392	582.6005	[-5.267474, 6.527789480000001, 18.323052960000002, 30.11831644, 41.913579920000004, 53.708843400000006, 65.50410688, 77.29937036000001, 89.09463384, 100.88989732000002, 112.6851608, 124.48042428000002, 136.27568776, 148.07095124000003, 159.86621472000002, 171.66147820000003, 183.45674168000002, 195.25200516, 207.047268...	[3.841132e-26, 0.017760078025247768, 0.1271441743698243, 0.4227601021691141, 0.4289244172126434, 0.584756605703073, 0.657534297925031, 0.38663866610039915, 0.23300062129975235, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.11446627408065277, 0.6760142562333242, 0....	{"P": [3.841131999999999e-26, 0.017760073393247377, 0.12714413412982384, 0.42276007096909873, 0.4289244064126231, 0.5847565697030337, 0.6575342851252357, 0.38663867618032627, 0.23300060785977206, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.11446627556044897, 0.6...	null	null	null	null	null	null	472,613.48
mp-118	mp-118-2	P	1	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": [[5.42641201, 0.0, 0.0], [-1.9632095, 10.23092659, 0.0], [-1.40954607, -0.95826968, 10.342837679999999]], "positions": [[0.0961492699999999, 0.9850337800000001, 0.1702239], [0.7924116500000006, 0.48602924000000053, 0.6251488199999999], [0.20758835, 0.5139707599999999, 0.3748511799999998], [0.08737625999999987,...	574.205625	null	0	null	1.55974	null	null	null	null	null	null	null	-23.12082	593.2333	[-53.93853, -40.423939399999995, -26.909348799999997, -13.394758199999998, 0.11983240000000706, 13.634423000000012, 27.149013600000004, 40.66360420000001, 54.178194800000014, 67.69278540000002, 81.20737600000002, 94.72196660000002, 108.23655720000001, 121.75114780000003, 135.26573840000003, 148.78032900000005, 162.2949...	[0.0, 0.0, 0.010718302596910602, 0.07410157960830277, 0.030030248893392005, 0.11264970185825052, 0.3884491744509885, 0.5101838405845566, 0.6152783146148495, 0.44152328617947045, 0.5050776149307072, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.8577283123753972, 0.0, 0....	{"P": [0.0, 0.0, 0.0107183025969106, 0.07410157774031251, 0.030030244157394467, 0.11264966965841865, 0.3884492291707937, 0.5101838805845565, 0.6152783152548673, 0.4415232461794706, 0.5050775989308134, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.8577283003752908, 0.0,...	null	null	null	null	null	null	50,514.79
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	73.319118	1.26724	null	null	null	null	null	null	null	-1.285736	279.9828	[1.097373e-10, 5.610370000107542, 11.220740000105348, 16.831110000103152, 22.441480000100956, 28.05185000009876, 33.66222000009657, 39.27259000009437, 44.882960000092176, 50.49333000008998, 56.103700000087784, 61.71407000008559, 67.3244400000834, 72.9348100000812, 78.545180000079, 84.15555000007681, 89.76592000007462, ...	[0.0, 0.00017843904510933965, 0.0007380005411751558, 0.002574109545008242, 0.005077081466917733, 0.009336363317912027, 0.01512960265612983, 0.02454420376197322, 0.03995183183441154, 0.0768102258980015, 0.12570004689951422, 0.19518318794468573, 0.36865846818211584, 0.3950431952604604, 0.41000614472840363, 0.371943882395...	{"Ge": [0.0, 0.0001784390563093381, 0.0007380005019752955, 0.0025741094130084744, 0.005077081314918354, 0.009336364217906208, 0.015129606576144958, 0.02454420316199455, 0.039951831194387104, 0.07681022673801235, 0.12570004689936876, 0.1951832095446741, 0.3686584909821198, 0.3950431652604604, 0.41000614472840363, 0.3719...	null	null	null	null	null	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	null	1.26862	null	null	null	null	null	null	null	-2.63083	284.7633	[1.097373e-10, 5.711480000107542, 11.422960000105348, 17.13444000010315, 22.845920000100957, 28.557400000098763, 34.268880000096566, 39.98036000009437, 45.69184000009218, 51.403320000089984, 57.11480000008779, 62.826280000085596, 68.5377600000834, 74.2492400000812, 79.96072000007901, 85.67220000007681, 91.3836800000746...	[0.0, 0.00022912047822052883, 0.0011902190766133304, 0.003228278926919289, 0.006112487316066822, 0.010968083885154484, 0.017328837775952118, 0.027671646399632502, 0.04713418070583742, 0.08084160642532177, 0.12678597731604396, 0.20612048372882125, 0.23904245443391087, 0.410646848496114, 0.3971757937524977, 0.38843707624...	{"Ge": [0.0, 0.0002291204466205444, 0.001190218992612875, 0.003228279044919421, 0.006112487460066518, 0.010968087665140817, 0.017328837135922894, 0.02767164287958088, 0.04713418298581995, 0.08084160932532936, 0.12678595571605153, 0.206120489928882, 0.23904247323366032, 0.4106468608954763, 0.397175758552027, 0.388437022...	null	null	null	null	null	null	17,678.16
mp-147	mp-147	Se	148	6	18	144	[[0.667, -0.333, -0.333], [0.333, 0.333, -0.667], [0.333, 0.333, 0.333]]	[[2, 0, 0], [0, 2, 0], [0, 0, 2]]	{"cell": [[10.701797702224262, 0.0, 0.0], [-5.350898851112131, 9.268028676288143, 0.0], [0.0, 0.0, 4.531132183736989]], "positions": [[0.3740661366666666, 0.4896877800000006, 0.7950564666666667], [0.176978886666666, 0.2177116899999994, 0.12838980000000014], [0.4489549766666674, 0.29260053, 0.46172313333333337], [0.9592...	449.418388	2	1	64.485449	1.37083	1.11232	null	1.4168	0.1173	1.5341	13x13x13	2,197	0	241.3993	[1.097373e-10, 4.638086000107543, 9.27617200010535, 13.914258000103155, 18.55234400010096, 23.190430000098765, 27.82851600009657, 32.466602000094376, 37.10468800009218, 41.74277400008999, 46.38086000008779, 51.0189460000856, 55.657032000083404, 60.29511800008121, 64.93320400007902, 69.57129000007683, 74.20937600007463,...	[0.0, 0.0007039183720171076, 0.003349129693744798, 0.006959357394944301, 0.012741014940537953, 0.020108493218688506, 0.03007250081496872, 0.04826162051294917, 0.05707101686661782, 0.06936964881539326, 0.0924205393593652, 0.0946264031159093, 0.09098553107183484, 0.08804737609026893, 0.15669559942470065, 0.08704210746680...	{"Se": [0.0, 0.0007039183720171076, 0.0033491296537438943, 0.006959357394944301, 0.012741013260545185, 0.020108494018661393, 0.030072501015018432, 0.04826161787295731, 0.05707101194660834, 0.06936965881539325, 0.09242054335945558, 0.09462641591619851, 0.09098553747209243, 0.08804737489012883, 0.15669561142429395, 0.087...	[0.0, 0.00028231049134727886, 0.020921134291210165, 0.04766784608100319, 0.027631690969180927, 0.026552920517247065, 0.039477573116587276, 0.0359700118311876, 0.040895337700951245, 0.038810959896230006, 0.0341468741831468, 0.027620431768836502, 0.019083136137015927, 0.013567475602324493, 0.014523528443929751, 0.0119421...	[0.0, 0.0017560997036829011, 0.03787854559095402, 0.08640787513871459, 0.1445843733887183, 0.1959183478328893, 0.26948519975549506, 0.3336109496640346, 0.4091732439947072, 0.4960184418547081, 0.5731046070516623, 0.6410577198379601, 0.6829011742093507, 0.7159626230521318, 0.7460842895302924, 0.7661743877222411, 0.790122...	[5.104556, 5.211298, 5.320272, 5.431525, 5.545104, 5.661058, 5.779437, 5.900292, 6.023673, 6.149635, 6.278231, 6.409516, 6.543546, 6.680379, 6.820073, 6.962688, 7.108286, 7.256928, 7.408679, 7.563603, 7.721766, 7.883237, 8.048084, 8.216379, 8.388192, 8.563599, 8.742673, 8.925492, 9.112134, 9.302679, 9.497209, 9.695806,...	[0.7079579726450905, 0.7169459083337545, 0.7259338362573348, 0.7349217828300822, 0.7439096958778856, 0.752897604443137, 0.7618855339737804, 0.7708735050066714, 0.7798613878025058, 0.7888493398095542, 0.7978372910039858, 0.8068252359984784, 0.8158131597747313, 0.824801102137143, 0.8337890232382247, 0.842776934754181, 0....	[0.008063425, 0.007824074, 0.006215397, 0.00711968, 0.007968273, 0.01076616, 0.008445612, 0.009505053, 0.01062372, 0.01176134, 0.01160668, 0.01239758, 0.01127006, 0.007221588, 0.01439002, 0.007150451, 0.01415721, 0.0149668, 0.01457109, 0.01366961, 0.009952391, 0.007797806, 0.004245518, 0.008082801, 0.01018405, 0.017255...	[0.3826780872965295, 0.388312144680514, 0.39278779303168754, 0.3979146189102876, 0.403652441285649, 0.4114050759155046, 0.41748666933100026, 0.42433119826602295, 0.4319812200487501, 0.44045041639213234, 0.44880828679750706, 0.45773567650669866, 0.46585109255678814, 0.4710512956222119, 0.4814133929567982, 0.486562397612...	14,873.84
mp-147	mp-147-2	Se	148	6	18	144	[[0.667, -0.333, -0.333], [0.333, 0.333, -0.667], [0.333, 0.333, 0.333]]	[[2, 0, 0], [0, 2, 0], [0, 0, 2]]	{"cell": [[10.699176850521514, 0.0, 0.0], [-5.349588425260757, 9.265758952134012, 0.0], [0.0, 0.0, 4.530019989999999]], "positions": [[0.3740660966666668, 0.4896877766666667, 0.7950564800000001], [0.17697889000000003, 0.21771165333333342, 0.1283898133333334], [0.44895501333333315, 0.2926005699999998, 0.4617231466666669...	449.088033	2	0	null	1.36871	1.08215	null	1.3106	0.1204	1.431	13x13x13	2,197	0	241.6585	[1.097373e-10, 4.643066000107543, 9.286132000105349, 13.929198000103154, 18.572264000100958, 23.215330000098763, 27.85839600009657, 32.50146200009438, 37.14452800009218, 41.78759400008998, 46.43066000008779, 51.0737260000856, 55.7167920000834, 60.3598580000812, 65.00292400007902, 69.64599000007682, 74.28905600007462, 7...	[0.0, 0.000701620559732977, 0.0033393578414363865, 0.006957634100797888, 0.012743514387458375, 0.020111347214425146, 0.03008329259050454, 0.048154443685763236, 0.05706000715166019, 0.06942599591065417, 0.09226649194964469, 0.09654986965240028, 0.0914974705464076, 0.08646286483545103, 0.15549405808402933, 0.086028393555...	{"Se": [0.0, 0.0007016206357329138, 0.003339357641436387, 0.006957633100797887, 0.012743518307474628, 0.020111344814416118, 0.03008329219049551, 0.04815444000575465, 0.05706000915166018, 0.06942599271043748, 0.09226648994937384, 0.09654987605245445, 0.0914974817462767, 0.08646287363535622, 0.15549407008373592, 0.086028...	[0.0, 0.0001482829329081971, 0.02350573901271318, 0.04288042608940703, 0.0261815387003586, 0.023308737288581245, 0.03557971214008421, 0.03260198885022272, 0.039251482109177525, 0.03638862199287585, 0.03254958338722768, 0.02715877011935003, 0.01790439771423842, 0.012909648285011961, 0.01297327709187923, 0.01099037458091...	[0.0, 0.0009985972348606242, 0.03939740797094207, 0.08509617532151324, 0.14291084698004008, 0.19279361548837756, 0.2670853558596702, 0.3290021108301183, 0.40496823594826026, 0.49122804025293176, 0.5694106131030338, 0.6381677547207467, 0.6822309228196035, 0.7143005401910214, 0.7433992292533813, 0.7627068755681475, 0.786...	[5.108733, 5.219832, 5.333346, 5.449328, 5.567833, 5.688915, 5.81263, 5.939036, 6.06819, 6.200153, 6.334986, 6.472751, 6.613512, 6.757334, 6.904284, 7.054429, 7.20784, 7.364587, 7.524742, 7.68838, 7.855577, 8.02641, 8.200958, 8.379302, 8.561524, 8.747709, 8.937943, 9.132313, 9.330911, 9.533827, 9.741157, 9.952995, 10.1...	[0.7083132055484287, 0.717656525483665, 0.726999759384432, 0.7363429492700335, 0.7456862006926374, 0.7550294448757447, 0.7643726790423192, 0.773715957799999, 0.7830591704435866, 0.7924024066330723, 0.8017456594515888, 0.811088900482171, 0.8204321458957718, 0.8297753856664342, 0.8391186472923367, 0.8484618668238906, 0.8...	[0.008264202, 0.005082442, 0.006056842, 0.01153811, 0.008487595, 0.01025471, 0.01074016, 0.01036443, 0.004444748, 0.0142157, 0.003783427, 0.01325428, 0.004791305, 0.005927113, 0.0100699, 0.01138773, 0.01083979, 0.009135985, 0.008781311, 0.00724533, 0.006638498, 0.005109815, 0.00991284, 0.0155621, 0.008041498, 0.0055129...	[0.42201101470837066, 0.4259740016702184, 0.43069685223869303, 0.4396936529360989, 0.4463118349244074, 0.4543079081177137, 0.462682548556805, 0.470764160013474, 0.4742299022119087, 0.48531455390275147, 0.4882647272795323, 0.4985996520768176, 0.5023356546406262, 0.5069573720025544, 0.5148093479208432, 0.5236888746455074...	7,541.88

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Summary of the Phonix database

The files on this page are a summary of the Phonix database.

Column descriptions of `summary.csv`

Column	Description
`mp_id`	Materials Project ID (e.g. mp-149 for Si diamond)
`unique_id`	Unique entry identifier
`formula`	Chemical formula (e.g. Si, MgO, BeTe)
`spg_number`	International space group number (e.g. 227 for diamond silicon)
`natoms_prim`	Number of atoms in primitive cell
`natoms_conv`	Number of atoms in conventional cell
`natoms_sc`	Number of atoms in supercell for force constant calculations
`trans_conv2prim`	Transformation matrix: conventional to primitive cell (JSON 3x3)
`trans_conv2sc`	Transformation matrix: conventional to supercell (JSON 3x3)
`structure`	Crystal structure JSON (cell, positions, symbols, pbc)
`volume[A^3]`	Cell volume in cubic angstroms
`nac`	Non-analytical correction flag (0: no NAC, 1: damping method, 2: mixed-space approach, 3: Ewald method)
`volume_relaxation`	Additional volume relaxation flag (0: no additional relaxation, 1: additionally relaxed)
`scph`	Self-consistent phonon (SCPH) flag
`four`	4-phonon scattering flag
`modulus[GPa]`	Bulk modulus [GPa]
`fc2_error[%]`	2nd-order (Harmonic) force constants fitting error [%]
`fc3_error[%]`	3rd-order (Cubic) force constants fitting error [%]
`fc_higher_error[%]`	Higher-order force constants fitting error [%]
`kp[W/mK]`	Particle contribution to lattice thermal conductivity [W/mK]
`kc[W/mK]`	Coherence contribution to lattice thermal conductivity [W/mK]
`klat[W/mK]`	Total lattice thermal conductivity (kp+kc) [W/mK]
`qmesh`	q-point mesh for the Boltzmann transport equation (e.g. '19x19x19')
`qmesh_density`	q-point mesh density
`min_phfreq[cm^-1]`	Minimum phonon frequency [cm^-1]
`max_phfreq[cm^-1]`	Maximum phonon frequency [cm^-1]
`phfreq[cm^-1]`	Phonon frequency grid points (JSON array, shape=[51])
`phdos[a.u.]`	Total phonon density of states (JSON array, shape=[51])
`pdos[a.u.]`	Element-projected phonon DOS (JSON dict of arrays)
`kspec_freq[W/mK/cm^-1]`	Spectral thermal conductivity (kp) vs frequency (JSON array)
`kcumu_norm_freq`	Normalized cumulative kappa (kp) vs frequency (JSON array)
`mfp[nm]`	Mean-free-path grid (JSON array)
`log10[mfp[nm]]`	Log10 of mean-free-path grid (JSON array)
`kspec_mfp[W/mK/nm]`	Spectral thermal conductivity vs MFP (JSON array)
`kcumu_norm_mfp`	Normalized cumulative kappa vs MFP (JSON array)
`calc_time[sec]`	Computational time [sec]