material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_6103846_ | Zn1 Te1 Pd5 | Zn1 Te1 Pd5 | P4/mmm | 123 | -0.000005 | 2026-02-03 04:36:43 | 1,064 | 5.288017 | 5.289461 | 6.077083 | 0.001444 | 0.787622 | 0.789066 | 0.789066 | -32.745918 | 5.393647 | 5.388441 | 6.931763 | -32.747551 | 0.001248 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9621127662578433, 0.0046926928603137, 0.0012610732378363], [-0.0040553274536116, 3.962664634818149, -0.0032821150135783], [-0.0004306677334552, 0.0043597068262986, 7.312763556981445]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.04088166014158, 0.0047716123691167005, 0.0007594563570475], [-0.004149223356191972, 4.040814985409167, -0.003004115504375714], [-0.0013848722342820364, 0.0049883292745574095, 7.349289592171918]], "pbc": [true, true, t... | 5.904617 | 6.931763 | [
0.09595301424983614,
0.07933352764285703,
-0.004577392179278714,
0.09036555174337768,
0.10889183420676277,
0.0670998061363672,
0.06503837049184492,
-0.11917204662262988,
0.15364223784304595,
0.0252874731056917,
0.044434350689841855,
-0.026830054574302074,
-0.03137411135416545,
0.0501874696... | [
0.0932941738051232,
0.08497236509244213,
-0.0008169511161212151,
0.08818901667186044,
0.11843323971491101,
0.0793655599365164,
0.06594154026878353,
-0.13137322556527659,
0.1501312880727533,
0.02319253343917149,
0.0490034595796111,
-0.033510225876548096,
-0.025418329204636266,
0.05403713463... | 6 | 6 | 0.737411 | 0.873383 | 0.782153 | 0.85144 | mattergen | mattergen_base |
mtgn_3324754_Sr2Zn1Ag3Sn4 | Sr2 Zn1 Ag3 Sn4 | Sr2 Zn1 Ag3 Sn4 | P-4m2 | 115 | -0.000006 | 2026-02-03 01:21:54 | 1,064 | 2.688692 | 2.698255 | 4.183195 | 0.009564 | 1.48494 | 1.494503 | 1.494503 | -31.487985 | 3.50228 | 3.489496 | 1.055234 | -32.729069 | 0.006762 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.541242912005382, -0.0010495385416683, -0.001004312735224], [0.003739363033086, 4.540530858984651, 0.0008762807670247], [0.0019451455220415, -0.0030144812116598, 12.157158859724706]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.656695706967083, -0.0029365674490873933, -0.0007331377585673176], [0.0019749501441030364, 4.6564499515443085, 0.0009908488763965384], [0.002712141791723502, -0.0027548868101646916, 12.02321726131338]], "pbc": [true, t... | 2.682337 | 3.50228 | [
-0.07457656753025882,
0.061357464847473245,
0.09462775138763603,
-0.06874936240918816,
0.07611863261854425,
-0.04054533025510289,
0.000011692678904764997,
-0.1452291967268124,
0.0858678466518898,
-0.023292382073243252,
-0.029968489637200148,
-0.17640373387502828,
0.021774557708926192,
0.04... | [
-0.07402407084871203,
0.061466325268399014,
0.09558834659221618,
-0.0755004892906416,
0.07781696645669905,
-0.03531384601073294,
-0.0025002980981780145,
-0.14852884082428158,
0.08666072284200073,
-0.022352070014959573,
-0.029730898476678192,
-0.18366612345043892,
0.025296194201041528,
0.05... | 6 | 6 | 0.877108 | 1.693464 | 0.853921 | 1.790667 | mattergen | mattergen_base |
mtgn_3295175_Na2Hg13 | Na2 Hg13 | Na2 Hg13 | P-1 | 2 | -0.000071 | 2026-02-03 11:48:27 | 1,064 | 4.018384 | 3.718159 | 4.019914 | 0.300225 | 0.301754 | 0.00153 | 0.301754 | -6.51286 | 2.850686 | 2.320691 | 3.07075 | -8.071347 | 0.018217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.198232253200602, 0.1522700815390018, 3.65345826471797], [2.839904778735351, 7.184421710625652, 3.77171660884725], [-0.1686350155338574, 0.4980615993226082, 7.80663751550166]], "pbc": [true, true, true], "a": 8.0737532... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.641695653996162, 0.183917494597641, 3.7832518011102234], [3.0707085863872745, 6.956877375720832, 3.8532675219311314], [-0.21168272101899036, 0.3984524242459883, 8.158328373045658]], "pbc": [true, true, true], "a": 8.5... | 2.747376 | 3.07075 | [
0.26123896645656697,
-0.005996627504446479,
0.04500906734484284,
-0.12226461772257005,
0.0361361322023119,
-0.11671169787470467,
0.08824217804912601,
-0.13693304564465705,
0.0581239458283436,
-0.01431516222904475,
-0.12805749267737898,
-0.1881235193560565,
-0.04544811992387108,
-0.01275163... | [
0.2628120951115702,
-0.0023566353197689363,
0.04668028337454503,
-0.1310207141337978,
0.03853566178979721,
-0.11517617124680647,
0.0834331099319768,
-0.14560536663762885,
0.0600999660184971,
-0.014775129249710273,
-0.13095821609792796,
-0.19292731856677436,
-0.0457651282812965,
-0.00817380... | 6 | 6 | 1.38614 | 1.082459 | 1.432643 | 1.196792 | mattergen | mattergen_base |
mtgn_1390054_La2Zn2Ru2 | La2 Zn2 Ru2 | La4 Zn4 Ru4 | C2/m | 12 | -0.000744 | 2026-02-03 10:45:43 | 1,064 | 3.420171 | 5.765297 | 4.233657 | 2.345126 | 1.53164 | 0.813486 | 2.345126 | -31.908375 | 3.133396 | 3.247499 | 2.922473 | -32.755295 | 0.037336 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.310237161145085, -0.0072531049368699, -1.6355463910456245], [-0.5086091213707472, 4.816421011752687, -1.3036152186391894], [-0.1562430394268965, -0.0596060289879028, 6.046010721751861]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.361262331030866, 0.0008809814820244312, -1.6600666167570892], [-0.45101004901532604, 4.89007699354662, -1.1801258587768662], [-0.1284591734471483, 0.14010256984269817, 6.214455821793547]], "pbc": [true, true, true], "... | 3.101123 | 3.247499 | [
0.035001539050505785,
0.017104506563263486,
0.167045150530152,
-0.0576886933722365,
0.0077546313126132345,
0.0811610982261802,
0.09311965705928144,
-0.05247553585755215,
0.1821924715060944,
0.04727958075248817,
0.06960351571609479,
0.0891055984501082,
-0.03701439901646376,
-0.0952123064014... | [
0.03442947610990057,
0.006681228706581159,
0.1672993851326181,
-0.07500285772845754,
0.007047430931927406,
0.09247749614767109,
0.08586413315078545,
-0.06414887265138554,
0.18282680153996997,
0.05010123701638308,
0.07258375238142029,
0.0858103366042739,
-0.039320645392277954,
-0.0971794296... | 6 | 6 | 0.576771 | 2.147671 | 0.535186 | 1.975448 | mattergen | mattergen_base |
cd-251023-c96c3beebe27448b9bde7d957dec6626 | Hf1 Nb1 N2 | Hf1 Nb1 N2 | P-6m2 | 187 | 0.009003 | null | 1,064 | null | null | null | 0.009805 | 1.774459 | 1.784264 | 1.784264 | null | null | null | null | null | 0.008598 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0852724033025543,0.0,0.0004758605170869],[-1.5419693719011858,2.6721833349821975,0.0000920227192503],[0.0,0.0,5.48851415]],"pbc":[true,true,true],"a":3.08527244,"b":3.08516342,"c":5.48851415,"alpha":89.99829101,"beta":89.9911... | null | null | null | null | [
-0.01894375567456781,
0.11433525268330731,
-0.021392708671865206,
-0.04374725817380976,
0.5307177535302386,
-0.09362817872857546,
-0.09792228266522239,
-0.2110368448246904,
-0.02770446709189002,
-0.012841855190373251,
-0.034803080851532525,
0.026570908719514397,
0.3430469325474732,
0.12657... | null | 6 | null | null | 2.252536 | 3.339577 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-5c2c163e09e8443a843771cb21e83014 | La2 C1 | La2 C1 | P-3m1 | 164 | 0 | null | 1,064 | null | null | null | 0.002046 | 0.876028 | 0.873982 | 0.876028 | null | null | null | null | null | 0.002439 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6959314611063325,0.0,-0.0361909851929248],[-1.849974202863126,3.2017130813027808,0.0163817770872063],[0.0,0.0,7.15399089]],"pbc":[true,true,true],"a":3.69610865,"b":3.69778847,"c":7.15399089,"alpha":89.74616997,"beta":90.5610... | null | null | null | null | [
-0.014472897003107535,
-0.050529806636068396,
0.19133209110937335,
0.05175111695404038,
-0.125033676143277,
0.10516523918721286,
0.04432189741276218,
-0.05108591092154572,
0.1462980058847441,
0.006791535383887641,
-0.009221927857855245,
-0.03298578582692507,
-0.06533390848411962,
-0.010304... | null | 6 | null | null | 0.522071 | 4.633675 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-4127e43ea3224acaa86fe97c8f07190a | La2 Te2 | La2 Te2 | P6_3/mmc | 194 | 0.008684 | null | 1,064 | null | null | null | 0.096547 | 0.319042 | 0.415589 | 0.415589 | null | null | null | null | null | 0.001585 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.429627889912781,0.0,-0.0000277973826578],[-2.2142459759418656,3.854079393343144,0.0001025349657013],[0.0,0.0,8.00015031]],"pbc":[true,true,true],"a":4.42962789,"b":4.44486369,"c":8.00015031,"alpha":89.99867829,"beta":90.00035... | null | null | null | null | [
0.011628135834493056,
-0.13061516582175986,
0.1417941742049184,
-0.10503243865300316,
0.07858522919271532,
0.06184321087182481,
0.06292307430814931,
-0.07632740433757629,
0.04524575305410222,
-0.0831374617269377,
0.10476161061836713,
-0.11040812610515527,
0.06521154866436468,
0.04532587008... | null | 6 | null | null | 0.233483 | 1.090008 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-580d6a13b3e94e91978d7325ef810df6 | La3 Sb3 As4 | La3 Sb3 As4 | Pm | 6 | 0.008568 | null | 1,064 | null | null | null | 0.016859 | 0.050746 | 0.067605 | 0.067605 | null | null | null | null | null | 0.039424 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.265608847776484,0.0,-0.0021507736153661],[0.0001860774404643,4.289935701369487,0.2435474558180545],[0.0,0.0,14.83433878]],"pbc":[true,true,true],"a":4.26560939,"b":4.296843460000001,"c":14.83433878,"alpha":86.75070222,"beta":... | null | null | null | null | [
-0.030328610377010002,
0.08752216225046025,
0.025062252006196623,
0.08578710145335014,
0.10090745954885623,
0.05449578879183507,
0.013119498100478948,
0.005101243230622801,
0.10287891674719563,
-0.06921238555993167,
0.1710712520010518,
-0.10306169848296938,
0.07873929787644092,
0.070353809... | null | 6 | null | null | 0.389619 | 1.798101 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-bac9e9f2409f4f508802eafcc1801392 | La2 Sb1 Te2 As1 | La2 Sb1 Te2 As1 | Pm | 6 | 0.002142 | null | 1,064 | null | null | null | 0.136544 | 1.608824 | 1.745368 | 1.745368 | null | null | null | null | null | 0.010927 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.316118710452113,0.0,0.0009724419671166],[-0.0020160578039931,4.432205249913416,0.0577167535600148],[0.0,0.0,9.56870285]],"pbc":[true,true,true],"a":4.316118819999999,"b":4.43258149,"c":9.56870285,"alpha":89.25392915,"beta":89... | null | null | null | null | [
-0.02433898497998715,
-0.016157491245950607,
0.028225242454830393,
0.0077042690820202766,
0.09486279459433417,
0.056546609226989876,
0.047590580516548464,
-0.0429625935225239,
0.09037647358351042,
-0.08001498913669251,
0.1469011637312544,
-0.09646362042452176,
0.06551936753303182,
0.078008... | null | 6 | null | null | 0.864204 | 0.53972 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-66286b2ebbe243519f38334be9ca7f4a | La2 Sb4 | La2 Sb4 | P4/nmm | 129 | 0.007186 | null | 1,064 | null | null | null | 0.002573 | 1.558879 | 1.556306 | 1.558879 | null | null | null | null | null | 0.010833 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.521743657634781,0.0,-0.0260318172476349],[-0.0019844434582972,4.521011582025693,-0.0352119766052679],[0.0,0.0,9.1096176]],"pbc":[true,true,true],"a":4.52181859,"b":4.521149140000001,"c":9.1096176,"alpha":90.4462401,"beta":90.... | null | null | null | null | [
-0.02707542513985081,
-0.008477996647691692,
0.04174290955113083,
0.10181130878874078,
0.12598932754186523,
-0.025671947413560364,
0.005321900729662088,
-0.03857941030174502,
0.0855459909095705,
-0.14841908804835355,
0.07547167056655497,
-0.1343524521540811,
0.027934880236544956,
0.0326298... | null | 6 | null | null | 1.002642 | 2.310347 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-13e19a7e5a48455fbdf7b81efe083f40 | Sb3 Te2 As1 | Sb6 Te4 As2 | Cm | 8 | 0.008297 | null | 1,064 | null | null | null | 0.939894 | 1.173183 | 0.233289 | 1.173183 | null | null | null | null | null | 0.05176 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.238676599868646,0.0,0.005384577343915],[-2.124048553697137,3.6659349953914115,-0.006659189867764],[0.0,0.0,11.97183388]],"pbc":[true,true,true],"a":4.238680019999999,"b":4.23682735,"c":11.97183388,"alpha":90.09005409,"beta":8... | null | null | null | null | [
-0.00026636245202680864,
0.1384103613745192,
-0.07388064454697112,
0.05612376554082391,
0.17977838929073578,
0.04871168354726121,
0.022131217598431927,
-0.053902491980214594,
0.1131209945605587,
-0.1637032993336984,
0.14320910840141476,
-0.10971702683416955,
0.07977928431865094,
0.07111980... | null | 1 | null | null | 0.634463 | 3.176506 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b688888eda864eb0bb5fbfe7e71dc029 | Sb2 Te3 | Sb2 Te3 | P-3m1 | 164 | 0.000501 | null | 1,064 | null | null | null | 0.007582 | 1.135982 | 1.1284 | 1.135982 | null | null | null | null | null | 0.00364 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.306570450173078,0.0,0.001135993138686],[-2.152667399681235,3.731912255685283,0.0004150803890397],[0.0,0.0,10.83172147]],"pbc":[true,true,true],"a":4.3065706,"b":4.30826487,"c":10.83172147,"alpha":89.99447983,"beta":89.9848864... | null | null | null | null | [
-0.012964869843846483,
0.08542472190409761,
-0.0753418188700328,
0.021448610099127047,
0.15780640776828264,
0.07805686437140683,
0.047033837530175274,
-0.10089005718246435,
0.11639515772670601,
-0.1876937086970214,
0.1580465707309367,
-0.10113991555910773,
0.0831929986367056,
0.08287622325... | null | 1 | null | null | 1.047789 | 2.260082 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-26e9e9409cfe47caa6f5e8580812f111 | Na2 Nb2 N2 O2 | Na2 Nb2 N2 O2 | Pmmn | 59 | 0.008783 | null | 1,064 | null | null | null | 0.184478 | 0.089019 | 0.095459 | 0.184478 | null | null | null | null | null | 0.009015 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1382190631710194,0.0,0.0020304055964339],[0.0000721537961223,4.386103825204976,0.0012001708332956],[0.0,0.0,6.88625337]],"pbc":[true,true,true],"a":3.13821972,"b":4.38610399,"c":6.88625337,"alpha":89.98432214,"beta":89.962930... | null | null | null | null | [
-0.08206204889018501,
0.006291394559491906,
-0.02400983763085017,
-0.0636919574665174,
0.2064738587987876,
-0.037553410754431804,
-0.048940424693177935,
-0.034672525373741284,
-0.0004919873306207453,
0.020920219601693026,
-0.0353954788487032,
-0.07205823228543606,
0.0999554446639774,
-0.00... | null | 0 | null | null | 0.246553 | 0.720174 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-f176f4446365435384a82c58ea425025 | Na2 Nb2 N3 O1 | Na2 Nb2 N3 O1 | Pmm2 | 25 | 0.007253 | null | 1,064 | null | null | null | 0.418015 | 0.151326 | 0.26669 | 0.418015 | null | null | null | null | null | 0.022076 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1340364812733554,0.0,0.0009324959781003],[-0.0001357459800974,4.392922559363118,-0.010267300230258],[0.0,0.0,6.99103621]],"pbc":[true,true,true],"a":3.13403662,"b":4.3929345600000005,"c":6.99103621,"alpha":90.13391356000001,"... | null | null | null | null | [
-0.06976165595941645,
0.01374756006566341,
-0.028277891669422503,
-0.05029631283259611,
0.17604194070545712,
-0.07433883749329707,
-0.044603727679311804,
-0.04611850868930112,
0.01280587427013315,
0.018434419818167597,
-0.04422658271449841,
-0.062424882979753016,
0.09558494813963088,
0.003... | null | 0 | null | null | 0.191692 | 0.865766 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-f3a8adc1453c4ef9a2d0a9e9cc2148ef | Mo3 Se2 S4 | Mo6 Se4 S8 | Cm | 8 | 0.001253 | null | 1,064 | null | null | null | 0.002493 | 1.189304 | 1.191797 | 1.191797 | null | null | null | null | null | 0.0019 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.232528359719633,0.0,-0.0033925826032302],[-1.6156451343199738,2.7996695580687847,0.0211845639481463],[0.0,0.0,28.3306173]],"pbc":[true,true,true],"a":3.23253014,"b":3.2324770100000007,"c":28.3306173,"alpha":89.6245001,"beta":... | null | null | null | null | [
-0.13914623410546811,
0.1268224874340462,
-0.05466110158116813,
0.15033170903027815,
0.14608752030307087,
-0.07780108362466978,
-0.10380374805477287,
-0.039112676878904976,
0.06179246390281891,
-0.08846406530366416,
0.04358264608706032,
0.019557773042302058,
-0.010560741593234727,
0.200308... | null | 6 | null | null | 0.799951 | 0.02693 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-23e6ce2f14f24d699b077db5d09e47ba | Sb4 Te2 | Sb4 Te2 | P-3m1 | 164 | 0.008957 | null | 1,064 | null | null | null | 0.015597 | 0.50335 | 0.487753 | 0.50335 | null | null | null | null | null | 0.026421 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.427698060071054,0.0,-0.0037404410372037],[-2.2138233503891698,3.832604336247896,0.0086129600449508],[0.0,0.0,11.14245528]],"pbc":[true,true,true],"a":4.42769964,"b":4.42605287,"c":11.14245528,"alpha":89.88850414,"beta":90.048... | null | null | null | null | [
0.024784126924946737,
0.11731282517783725,
-0.05444842509275286,
0.04521953982386231,
0.20062565477005856,
0.014947371663888548,
0.005074786611111916,
-0.06875626524239083,
0.10440914957770005,
-0.21821921442219872,
0.12594905345747573,
-0.1431447845433822,
0.0880475445095033,
0.0692105542... | null | 1 | null | null | 1.294994 | 5.078381 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-995d54a00d8b4b85ac094c7e63d7d457 | La2 Ge1 Sb4 | La2 Ge1 Sb4 | P-4m2 | 115 | 0.006046 | null | 1,064 | null | null | null | 0.008269 | 1.542725 | 1.550994 | 1.550994 | null | null | null | null | null | 0.010639 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.420469899709982,0.0,0.0034806110725499],[-0.0001826327775096,4.415697279681519,0.0035369535190086],[0.0,0.0,11.10406652]],"pbc":[true,true,true],"a":4.42047127,"b":4.4156987,"c":11.10406652,"alpha":89.95410635,"beta":89.95488... | null | null | null | null | [
-0.014206385967841535,
0.003802222983349943,
0.02584762518045081,
0.09522769169922311,
0.1276987927677696,
0.016029471638879383,
0.007968088991675722,
-0.04236557902208099,
0.09593176184400275,
-0.11793495884485992,
0.0759508188677919,
-0.14095785608703576,
0.03443474473538173,
0.036359397... | null | 6 | null | null | 0.910674 | 2.418112 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-3822887b74b24465b62ee0f99c7a7eb6 | Sb6 Te6 | Sb12 Te12 | Cm | 8 | 0.002873 | null | 1,064 | null | null | null | 0.429351 | 0.3357 | 0.093651 | 0.429351 | null | null | null | null | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.332120892592594,0.026804822580263,0.3664898095709349],[2.1317607473503966,3.7738385359601385,0.366819420102273],[0.1056317640876744,0.0692454580480695,24.538985404749372]],"pbc":[true,true,true],"a":4.347678082272209,"b":4.34... | null | null | null | null | [
-0.004232764187421523,
0.09102686417945394,
-0.07314006566011405,
0.034385031580852425,
0.16920032514609626,
0.06263834255230176,
0.03393732429719218,
-0.0872354638044247,
0.111221893040237,
-0.19297647763477513,
0.14754503287723478,
-0.11195552017732147,
0.08067715195244662,
0.07199617914... | null | 1 | null | null | 0.864415 | 2.988877 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-bfc4fda11e984752810001b232a35ae7 | La1 Sb5 | La2 Sb10 | C2/m | 12 | 0.002342 | null | 1,064 | null | null | null | 0.745719 | 0.092463 | 0.838182 | 0.838182 | null | null | null | null | null | 0.037575 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.394921361830185,0.0,-1.215220216174801],[-0.2982011430887372,4.397618369511189,-1.0782503025847434],[0.0,0.0,9.54873999]],"pbc":[true,true,true],"a":4.55983486,"b":4.53768608,"c":9.54873999,"alpha":103.74618266000002,"beta":1... | null | null | null | null | [
0.009155801761951519,
0.06738392496706894,
-0.018542224984445202,
0.10436755833220891,
0.19124067417864202,
-0.03060114552924902,
-0.010661559552538441,
-0.03200294445263493,
0.09219662283668377,
-0.20067544862555128,
0.078943018310919,
-0.17486362037949213,
0.056137342783926125,
0.0394812... | null | 6 | null | null | 1.392797 | 4.513507 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-38796f6ee62b43afb1c42825865d6e7b | Mo3 Se1 S5 | Mo3 Se1 S5 | P1 | 1 | 0.00075 | null | 1,064 | null | null | null | 0.000042 | 1.17507 | 1.175111 | 1.175111 | null | null | null | null | null | 0.001726 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2100027331819407,0.0,0.0343353883699945],[-1.6050460380013896,2.780128869947752,-0.0107899648981133],[0.0,0.0,27.19152244]],"pbc":[true,true,true],"a":3.21018636,"b":3.21020338,"c":27.19152244,"alpha":90.19257989000002,"beta"... | null | null | null | null | [
-0.15320413244390493,
0.14190250493547538,
-0.05725331585089721,
0.15314092419699565,
0.13470456737427502,
-0.0903651908477817,
-0.10693461149385408,
-0.03831426340482386,
0.05434140368080977,
-0.08188847024803579,
0.041317307162701745,
0.0298581496701618,
-0.020136024318904745,
0.19698382... | null | 6 | null | null | 0.757899 | 0.027112 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-a9033304a83645d0a52c8ede4be77f87 | Mo2 Se1 S3 | Mo4 Se2 S6 | Cm | 8 | 0.001514 | null | 1,064 | null | null | null | 0.000837 | 0.990025 | 0.989188 | 0.990025 | null | null | null | null | null | 0.05626 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.220935125234705,0.0,-0.0521570046773031],[-1.6100553449301098,2.790147036427674,0.0514588857939593],[0.0,0.0,25.81118534]],"pbc":[true,true,true],"a":3.22135739,"b":3.22177695,"c":25.81118534,"alpha":89.08482108,"beta":90.927... | null | null | null | null | [
-0.14647714127044276,
0.13451657933611608,
-0.0564048550349592,
0.1514814011952997,
0.14108908206319717,
-0.0841852490048443,
-0.10450058592081517,
-0.03920708274170926,
0.058066459283882675,
-0.08488396104313402,
0.04216819751634762,
0.025178499195240418,
-0.01571572774449384,
0.197693553... | null | 6 | null | null | 0.770864 | 0.026629 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-157562dd98f44116af76fca1199959af | Mo2 Se1 S3 | Mo4 Se2 S6 | Cm | 8 | 0.001511 | null | 1,064 | null | null | null | 0.000374 | 1.186293 | 1.185918 | 1.186293 | null | null | null | null | null | 0.001647 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2212257322652174,0.0,0.0446096987242158],[-1.6106734506532265,2.789909718824761,-0.0153589548580175],[0.0,0.0,18.58754346]],"pbc":[true,true,true],"a":3.22153461,"b":3.2215060299999996,"c":18.58754346,"alpha":90.2731662199999... | null | null | null | null | [
-0.14639053497825386,
0.1344853261487501,
-0.05649844911084296,
0.15147062311933965,
0.14097041295539176,
-0.08427703002047089,
-0.10456895325647654,
-0.039156824907606226,
0.058050002951526014,
-0.08479452084562515,
0.042165833493525234,
0.025252341073679407,
-0.01570223720631465,
0.19769... | null | 6 | null | null | 0.770864 | 0.026616 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-ff2e7471bdf049b88ca7318393edcebc | Mo2 Se1 S3 | Mo2 Se1 S3 | P1 | 1 | 0.001512 | null | 1,064 | null | null | null | 0.009275 | 1.028129 | 1.037404 | 1.037404 | null | null | null | null | null | 0.001574 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2197401465190585,0.0,0.121359612704069],[-1.5993881001525083,2.774219205186559,-0.3563362743826822],[0.0,0.0,23.13168145]],"pbc":[true,true,true],"a":3.2220265,"b":3.2220040400000003,"c":23.13168145,"alpha":96.34959325,"beta"... | null | null | null | null | [
-0.14652141070182956,
0.13453070176009116,
-0.056354637955931264,
0.15150934388431483,
0.14116069039138626,
-0.08413983359509851,
-0.10444395765972238,
-0.0392354395976709,
0.05808380500260154,
-0.08492965405579488,
0.04216546882303344,
0.025126366983388354,
-0.015737200445753746,
0.197681... | null | 6 | null | null | 0.77088 | 0.026611 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-42314dfe5bef4853a5a9dd1862215875 | Sb10 Te1 As3 | Sb10 Te1 As3 | P1 | 1 | 0.003839 | null | 1,064 | null | null | null | 0.384552 | 0.255404 | 0.129148 | 0.384552 | null | null | null | null | null | 0.053679 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.387436772052643,0.0,0.0343824243052],[-2.3095690473247346,3.71249170645471,-0.0271927083338831],[0.0,0.0,25.61586092]],"pbc":[true,true,true],"a":4.38757149,"b":4.37234986,"c":25.61586092,"alpha":90.35633870000001,"beta":89.5... | null | null | null | null | [
0.026177931550215316,
0.1681379763497398,
-0.07734455738649514,
0.08448132456186533,
0.2204968356597512,
0.012476021072655072,
-0.007541212167881776,
-0.012279024201988302,
0.10719165955549004,
-0.1788601485149098,
0.10749866539169868,
-0.14732326577329327,
0.0875913649638601,
0.0515836490... | null | 1 | null | null | 0.611445 | 5.00016 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-3a9a88f8c4164602b636b8562320cc24 | Mo2 S4 | Mo4 S8 | Cm | 8 | 0.00001 | null | 1,064 | null | null | null | 0.001058 | 1.181263 | 1.180205 | 1.181263 | null | null | null | null | null | 0.001954 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.187031117154492,0.0,-0.0166616459150285],[-1.5931632879688595,2.7607693012615457,0.024386767332134],[0.0,0.0,17.19368773]],"pbc":[true,true,true],"a":3.18707467,"b":3.18757135,"c":17.19368773,"alpha":89.56164982000001,"beta":... | null | null | null | null | [
-0.16706654507652555,
0.15682538948436017,
-0.05880501112682279,
0.15692065405485597,
0.12161227087696595,
-0.10267622471976562,
-0.11112498524408655,
-0.036241609886623984,
0.046447144816103424,
-0.07574475951253205,
0.04048322847502408,
0.039230211489080964,
-0.029521582075466554,
0.1957... | null | 6 | null | null | 0.737889 | 0.027704 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-9582feb9fe75427094efc8a8be463ca9 | Mo4 S8 | Mo4 S8 | P1 | 1 | 0.005942 | null | 1,064 | null | null | null | 0.000792 | 0.97698 | 0.976188 | 0.97698 | null | null | null | null | null | 0.046473 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1885156938473282,0.0,-0.0079601040312954],[-1.5935596529378404,2.760778340613595,-0.0071101773731497],[0.0,0.0,35.17928496]],"pbc":[true,true,true],"a":3.18852563,"b":3.18769195,"c":35.17928496,"alpha":90.12779889,"beta":90.1... | null | null | null | null | [
-0.15862218595519834,
0.15943604897120445,
-0.0490958660749821,
0.1493304008242904,
0.1221980199286481,
-0.11225178142854463,
-0.11370400706636948,
-0.029826831367260918,
0.052896621771641956,
-0.07329727000549306,
0.035165687680523715,
0.03927733310714155,
-0.03165022482492518,
0.19026590... | null | 6 | null | null | 0.718802 | 0.044363 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-a7955596b106430f8c453ea8f2b83557 | Mo3 S6 | Mo3 S6 | P1 | 1 | 0.000004 | null | 1,064 | null | null | null | 0.00151 | 1.092612 | 1.091102 | 1.092612 | null | null | null | null | null | 0.001746 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1877003832660025,0.0,0.0275843706300282],[-1.5935010555332656,2.7604063308412816,-0.0567127147864359],[0.0,0.0,29.5688839]],"pbc":[true,true,true],"a":3.18781973,"b":3.1878370500000006,"c":29.5688839,"alpha":91.01936534999999... | null | null | null | null | [
-0.16718202921012948,
0.15689461324037246,
-0.05870412158067362,
0.1569894546396325,
0.12175197635754446,
-0.10260451237259427,
-0.11096261777544118,
-0.03628037353608734,
0.04645801346544284,
-0.07587084534298245,
0.04050211732545979,
0.03915694427480069,
-0.029516806287203504,
0.19576312... | null | 6 | null | null | 0.738073 | 0.027718 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-3ad9cc4703694145b2a3c17b02edabb8 | Mo3 S6 | Mo3 S6 | P1 | 1 | 0.000004 | null | 1,064 | null | null | null | 0.000752 | 1.001572 | 1.002324 | 1.002324 | null | null | null | null | null | 0.133836 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1882729270555106,0.0,0.015160171085649],[-1.5940379953037358,2.761052950959947,-0.0359228434449357],[0.0,0.0,34.13840412]],"pbc":[true,true,true],"a":3.1883089699999996,"b":3.18836337,"c":34.13840412,"alpha":90.64555718,"beta... | null | null | null | null | [
-0.16713513935079674,
0.15685851453681454,
-0.05873696442406552,
0.15709656871013145,
0.12174868913531071,
-0.10265166353985945,
-0.11091299790660189,
-0.036258670690520724,
0.046529999141087866,
-0.07585238922305856,
0.040466307233659196,
0.03910122179414422,
-0.029598487876277266,
0.1956... | null | 6 | null | null | 0.738113 | 0.027595 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-dbd990ff6e8843b5a9e508ad781bd035 | Mo4 S8 | Mo4 S8 | P-1 | 2 | 0 | null | 1,064 | null | null | null | 0.000156 | 1.137368 | 1.137524 | 1.137524 | null | null | null | null | null | 0.001493 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1881819170300014,0.0,-0.0092618147434804],[-1.5940633919482445,2.7610207655971517,0.0167233384907335],[0.0,0.0,36.45238866]],"pbc":[true,true,true],"a":3.1881953700000003,"b":3.1881896799999994,"c":36.45238866,"alpha":89.6994... | null | null | null | null | [
-0.16710567718772754,
0.15684871177221252,
-0.05879581693859562,
0.1570800748817409,
0.12167257413817356,
-0.1026982478293822,
-0.11096726878509411,
-0.03621758752542306,
0.04650424808467373,
-0.07581321427478142,
0.04047475359823414,
0.039165338045676255,
-0.029574344237352918,
0.19571300... | null | 6 | null | null | 0.738254 | 0.0276 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-3d5329ae621549e5bc013e014eef6cfc | Mo1 S2 | Mo2 S4 | Cm | 8 | 0 | null | 1,064 | null | null | null | 0.003753 | 1.058724 | 1.062477 | 1.062477 | null | null | null | null | null | 0.001726 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.188422330636828,0.0,0.0091081753020804],[-1.593068235480469,2.7555398358197944,-0.1722459726395319],[0.0,0.0,9.71048444]],"pbc":[true,true,true],"a":3.18843534,"b":3.1875593900000005,"c":9.71048444,"alpha":93.09759765,"beta":... | null | null | null | null | [
-0.1671614072308634,
0.15687994127336646,
-0.05872442919764128,
0.15704426635091306,
0.12174543735006405,
-0.10263173352479882,
-0.11093668561139314,
-0.03626415058357769,
0.04648941134959642,
-0.07586320581152099,
0.04048721551099266,
0.0391362846795888,
-0.029552415474328204,
0.195732203... | null | 6 | null | null | 0.738131 | 0.027658 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-2f98dd75dcc04545a450e9cd6ce9390a | Mo3 S6 | Mo3 S6 | P1 | 1 | 0.000003 | null | 1,064 | null | null | null | 0.000095 | 0.948493 | 0.948588 | 0.948588 | null | null | null | null | null | 0.087978 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1883104623891203,0.0,0.0059584037322982],[-1.594126736284671,2.760991006003861,-0.0327708492076209],[0.0,0.0,35.44991212]],"pbc":[true,true,true],"a":3.18831603,"b":3.18832014,"c":35.44991212,"alpha":90.58891966000002,"beta":... | null | null | null | null | [
-0.16709764143116507,
0.15683820255782788,
-0.05878455458565034,
0.15709874121792924,
0.12169353725108022,
-0.10269191549507528,
-0.11095179209346126,
-0.03623042637842186,
0.04652898642233259,
-0.07581382982337488,
0.04046189231632591,
0.03913227342038961,
-0.02960155047368756,
0.19569393... | null | 6 | null | null | 0.738168 | 0.027574 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-57cc1dc04997470f86521e0ba528240e | Mo2 S4 | Mo2 S4 | P-1 | 2 | 0.000001 | null | 1,064 | null | null | null | 0.001095 | 1.168577 | 1.169673 | 1.169673 | null | null | null | null | null | 0.001339 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1884925955268546,0.0,-0.0517385782052084],[-1.5935520449089298,2.761704186966099,0.0534919011804401],[0.0,0.0,17.4810344]],"pbc":[true,true,true],"a":3.18891234,"b":3.1889307800000006,"c":17.4810344,"alpha":89.03886157,"beta"... | null | null | null | null | [
-0.16668978623168765,
0.15653673153940487,
-0.05899486122869913,
0.15720638714834154,
0.12150434255964558,
-0.1028877018793833,
-0.11119019556770571,
-0.0362244994452701,
0.046793194207837056,
-0.07548298876058752,
0.04026804418337195,
0.038993189950262436,
-0.029914333649849956,
0.1954993... | null | 6 | null | null | 0.737249 | 0.027201 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-4150bca66c2645c79a9f82361dfdcf37 | Mo1 S2 | Mo2 S4 | C2 | 5 | 0 | null | 1,064 | null | null | null | 0.000639 | 0.904184 | 0.904824 | 0.904824 | null | null | null | null | null | 0.001459 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1880474785005384,0.0,-0.0460723195389343],[-1.5912454134354874,2.759504561471679,0.1478084151568403],[0.0,0.0,12.98278446]],"pbc":[true,true,true],"a":3.1883803700000004,"b":3.18885163,"c":12.98278446,"alpha":87.3432963400000... | null | null | null | null | [
-0.16709155175812304,
0.15682854139123742,
-0.05879025943326635,
0.15725059232867675,
0.12173320911737762,
-0.10272536259511833,
-0.1108304560912277,
-0.036209265780868416,
0.04660859747571173,
-0.07584275454427909,
0.04043134864709136,
0.039050405805639815,
-0.02968674459749207,
0.1956152... | null | 6 | null | null | 0.738333 | 0.027439 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-5d9d00bbf50a421094a5c4b34272a006 | Mo4 S8 | Mo4 S8 | P1 | 1 | 0.000011 | null | 1,064 | null | null | null | 0.002153 | 1.101503 | 1.103656 | 1.103656 | null | null | null | null | null | 0.190632 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1887314823220327,0.0,-0.0130265186745363],[-1.5946097802936734,2.7608956762522445,-0.0537081582628162],[0.0,0.0,38.62498601]],"pbc":[true,true,true],"a":3.18875809,"b":3.1887630599999994,"c":38.62498601,"alpha":90.96507525,"b... | null | null | null | null | [
-0.16707501979887052,
0.1568234212309274,
-0.05881822060126038,
0.15720169327155184,
0.12168472539047297,
-0.10273969076015883,
-0.11089194726749123,
-0.03619598195187199,
0.04657720137565679,
-0.07581276047057302,
0.040441859345992474,
0.03910165860487473,
-0.02965532109207229,
0.19564304... | null | 6 | null | null | 0.738341 | 0.027475 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-66b3290f2b6d461899f3bca1f0f4f863 | Mo3 W1 Se2 S6 | Mo3 W1 Se2 S6 | P3m1 | 156 | 0.000788 | null | 1,064 | null | null | null | 0.000202 | 1.193583 | 1.193785 | 1.193785 | null | null | null | null | null | 0.003346 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.221429724632337,0.0,-0.0153320392313201],[-1.6106139676415476,2.7898068014142723,0.0292699103553721],[0.0,0.0,33.55214963]],"pbc":[true,true,true],"a":3.22146621,"b":3.2214835200000005,"c":33.55214963,"alpha":89.47941208,"bet... | null | null | null | null | [
-0.12983933640801903,
0.13472155239020447,
-0.05397608592634926,
0.14681271064262028,
0.13468546236818826,
-0.08363027613189894,
-0.10724381650142818,
-0.0409682651176027,
0.05988241048692278,
-0.0811284388723738,
0.025725907420886807,
0.026468362555625385,
0.0037564561428779487,
0.2088548... | null | 6 | null | null | 0.818279 | 0.034621 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-526f567d81fb4010a5009ac62ed0f41e | Ag1 Sb2 Te3 | Ag1 Sb2 Te3 | P-3m1 | 164 | 0.008245 | null | 1,064 | null | null | null | 0.022296 | 0.365595 | 0.343298 | 0.365595 | null | null | null | null | null | 0.00562 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.384829252223485,0.0,0.0026779883193916],[-2.2038008339721706,3.7968474173763394,-0.0058981972672707],[0.0,0.0,10.72909]],"pbc":[true,true,true],"a":4.38483007,"b":4.39008237,"c":10.72909,"alpha":90.07697849,"beta":89.96500721... | null | null | null | null | [
-0.00023948661239877808,
0.10183906765242638,
-0.03321538145889132,
0.015754162652031292,
0.14087072961996747,
0.05916023632784578,
0.01949043964457704,
-0.13477664407169218,
0.10466846434922188,
-0.17937315634060544,
0.13574447954076277,
-0.12233857378254125,
0.08223316213010261,
0.079365... | null | 1 | null | null | 0.519245 | 2.285887 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-92fd87d171dd4cb0a429a30ce9ffc019 | Sb5 Te3 | Sb5 Te3 | P1 | 1 | 0.009071 | null | 1,064 | null | null | null | 0.857831 | 1.701361 | 2.559192 | 2.559192 | null | null | null | null | null | 0.040605 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4400699221422455,0.0,-0.024346144796411],[-0.0089328771458814,4.411329048475041,-0.8467574423160437],[0.0,0.0,13.21995787]],"pbc":[true,true,true],"a":4.44013667,"b":4.49187065,"c":13.21995787,"alpha":100.8657761,"beta":90.31... | null | null | null | null | [
0.00984688023592065,
0.10217931089817418,
-0.06833536201791099,
0.052026657105669234,
0.19039628385414903,
0.03323462353892484,
0.02010827738177732,
-0.06510500344294458,
0.10866530651900619,
-0.2088493311910396,
0.1318482063176993,
-0.1240375981956852,
0.07860427246989454,
0.0615767227779... | null | 1 | null | null | 1.193156 | 4.223181 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-f62c467beb164851baa31247a9bd9a3a | Mo1 W1 Se2 S2 | Mo1 W1 Se2 S2 | P-6m2 | 187 | 0.007658 | null | 1,064 | null | null | null | 0.000204 | 1.175357 | 1.175153 | 1.175357 | null | null | null | null | null | 0.002061 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2560685860565517,0.0,-0.0221169153676118],[-1.6277829412465838,2.819849028649814,0.0011640523952986],[0.0,0.0,17.59168449]],"pbc":[true,true,true],"a":3.2561437,"b":3.25595258,"c":17.59168449,"alpha":89.97951589000002,"beta":... | null | null | null | null | [
-0.09061723863161768,
0.11929457763397873,
-0.05317429494745407,
0.13604506338701433,
0.14342054111891447,
-0.072400352986444,
-0.09433156882163958,
-0.039399086458751315,
0.07038820445335399,
-0.08123837355491827,
0.014394565922467545,
0.008483607868472798,
0.03318362577114655,
0.22180801... | null | 6 | null | null | 0.811694 | 0.044872 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-e06942d3070944fc86990ab100d5c604 | Ge3 Sb9 Te1 | Ge6 Sb18 Te2 | Cm | 8 | 0.006856 | null | 1,064 | null | null | null | 0.084602 | 0.66786 | 0.752462 | 0.752462 | null | null | null | null | null | 0.015581 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.2827100218328935,0.0,-0.0334883843891331],[-2.135469010456852,3.70866644955922,0.0163670486553498],[0.0,0.0,23.98249788]],"pbc":[true,true,true],"a":4.28284095,"b":4.279568040000001,"c":23.98249788,"alpha":89.78087389,"beta":... | null | null | null | null | [
0.043892072392546604,
0.1115825149876992,
-0.049879016911513537,
0.07414823455507522,
0.1931753320198794,
0.01981175576932142,
-0.025084861194457766,
-0.037201069841891206,
0.10374099121267757,
-0.17451093464239625,
0.06815722145421386,
-0.17255956446698248,
0.0660437142776616,
0.055140093... | null | 1 | null | null | 1.528583 | 5.414167 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-78c047c6dd4c4e7a9d2046dd0e23945a | Mo2 W1 Se1 S5 | Mo2 W1 Se1 S5 | P3m1 | 156 | 0.002032 | null | 1,064 | null | null | null | 0.000013 | 1.134504 | 1.134491 | 1.134504 | null | null | null | null | null | 0.03215 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.210903556147924,0.0,0.0121013412258669],[-1.6053728100741838,2.780729406185332,-0.0199194899768935],[0.0,0.0,25.92903564]],"pbc":[true,true,true],"a":3.21092636,"b":3.2109305,"c":25.92903564,"alpha":90.35544526,"beta":89.7840... | null | null | null | null | [
-0.13097242617745428,
0.14485379360701867,
-0.05582748766826801,
0.14606043027766494,
0.12596169352062617,
-0.09167678347007874,
-0.1063122168064106,
-0.038980341373057344,
0.0555979211211208,
-0.07532320372987683,
0.019905236529054866,
0.030958202846138545,
0.0037155208924674918,
0.210050... | null | 6 | null | null | 0.815281 | 0.036627 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-673ab2dd1b024c69a9f314c07976c9b2 | Sb5 Te1 | Sb5 Te1 | P3m1 | 156 | 0.005333 | null | 1,064 | null | null | null | 0.015298 | 2.495486 | 2.480188 | 2.495486 | null | null | null | null | null | 0.013904 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3912120283155085,0.0,0.008057106324796],[-2.1954552074809075,3.8026113373298145,-0.0045014414811021],[0.0,0.0,11.35888876]],"pbc":[true,true,true],"a":4.39121942,"b":4.39088793,"c":11.35888876,"alpha":90.05873838,"beta":89.89... | null | null | null | null | [
0.03255098948114747,
0.1214255931267101,
-0.06224682618366569,
0.07928357289915175,
0.22558620630998963,
-0.013903642435701696,
-0.007052354874037807,
-0.03540805554056454,
0.1004377106028048,
-0.23510372799698384,
0.09535918736469352,
-0.1647866414170757,
0.07897895268411993,
0.0509603851... | null | 1 | null | null | 1.842061 | 5.883538 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-a7e6e3ad1c0848cdad5c25d389a69e20 | Sb7 | Sb1 | Pm-3m | 221 | 0.002882 | null | 1,064 | null | null | null | 0.152939 | 0.040816 | 0.193755 | 0.193755 | null | null | null | null | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.438271490302755,0.0,0.0292023291213111],[-2.3675706953232956,3.8138501691304465,-0.824966551779901],[0.0,0.0,12.81229157]],"pbc":[true,true,true],"a":4.43836756,"b":4.564144380000001,"c":12.81229157,"alpha":100.41341574,"beta... | null | null | null | null | [
0.04941719418281324,
0.1407661830500651,
-0.048723495171524654,
0.10169259771291568,
0.25106704452247813,
-0.06089311157144006,
-0.02940721149391914,
-0.010247702904616783,
0.0952224373319018,
-0.257360990545536,
0.06922188374815182,
-0.19228493606975877,
0.07591280698264925,
0.04177303740... | null | 1 | null | null | 2.390116 | 7.163102 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-27bc71a3fbab44ffba2230cbf5a1e95e | B1 Mo1 Se4 | B2 Mo2 Se8 | Cm | 8 | 0.006106 | null | 1,064 | null | null | null | 0.077873 | 1.092574 | 1.170446 | 1.170446 | null | null | null | null | null | 0.003667 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.293344757432086,0.0,0.0231071533786746],[-1.6411926165932154,2.7482039598887518,-0.7758672433316087],[0.0,0.0,17.00345521]],"pbc":[true,true,true],"a":3.29342582,"b":3.2936466400000004,"c":17.00345521,"alpha":103.62491869,"be... | null | null | null | null | [
-0.06587031190306773,
-0.00362696429056684,
-0.03751072213604722,
0.11295694140940693,
0.0959006878317194,
0.03544315183698718,
-0.0995914385545081,
-0.029236469632744445,
0.11631716828468923,
-0.059435257862538116,
0.025445315773511435,
-0.06810398597290289,
0.04135641728491665,
0.1097402... | null | 6 | null | null | 0.920894 | 0.167401 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-a24fffee42cd4d5c91e26dc324984366 | B1 Mo1 Se4 | B1 Mo1 Se4 | P1 | 1 | 0.006118 | null | 1,064 | null | null | null | 0.043538 | 0.961834 | 0.918296 | 0.961834 | null | null | null | null | null | 0.003609 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.18032001761194,0.0,-0.8627820212804013],[-1.700035244641527,2.821321880789679,0.0282995753781192],[0.0,0.0,23.34528259]],"pbc":[true,true,true],"a":3.29527362,"b":3.29405189,"c":23.34528259,"alpha":89.50775937,"beta":105.1783... | null | null | null | null | [
-0.06645197270804566,
-0.002823159015154284,
-0.037422083728347176,
0.11327864649300791,
0.0964541262098501,
0.03558908686379992,
-0.09877594684051323,
-0.028228763164664144,
0.11614776804098688,
-0.060676606828871264,
0.025903424803930975,
-0.0683808228060556,
0.04212208551406551,
0.11016... | null | 6 | null | null | 0.915503 | 0.166885 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-3932fd76ea244af8a458ff0f17ceb05e | Mo4 S7 | Mo4 S7 | P-6m2 | 187 | 0.00861 | null | 1,064 | null | null | null | 0.000006 | 0.850448 | 0.850455 | 0.850455 | null | null | null | null | null | 0.002338 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2065336274048635,0.0,-0.0024974625060535],[-1.603294401526521,2.7770587541540186,0.0049172197027314],[0.0,0.0,25.93254823]],"pbc":[true,true,true],"a":3.2065346000000003,"b":3.2066543999999997,"c":25.93254823,"alpha":89.91214... | null | null | null | null | [
-0.14531799960072592,
0.1398925683380155,
-0.06110121849904489,
0.1652293222311307,
0.1667293270806083,
-0.08638417059909359,
-0.10720365760222855,
-0.047253316859355715,
0.05419783505220254,
-0.07267046416067358,
0.04199925479234611,
0.021900508773894458,
-0.02575385577409686,
0.201874118... | null | 6 | null | null | 0.605935 | 0.051505 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-b6555ccb08174d368af6ba5c0ff168da | Na1 La1 Te2 | Na1 La1 Te2 | P-3m1 | 164 | 0 | null | 1,064 | null | null | null | 0.002299 | 0.368628 | 0.36633 | 0.368628 | null | null | null | null | null | 0.002944 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.565654263946771,0.0,-0.014046067240433],[-2.289844585376425,3.9465856239909196,0.0157395386661449],[0.0,0.0,7.87473918]],"pbc":[true,true,true],"a":4.565675870000001,"b":4.56280331,"c":7.87473918,"alpha":89.80235595,"beta":90... | null | null | null | null | [
-0.05950150520851529,
-0.08511117972802643,
0.08452297705641915,
-0.028804742708508843,
0.0660105636698517,
0.05346155396569268,
0.0898680421934941,
-0.050746390224714916,
0.04217685473149478,
-0.05832219727006716,
0.09794072052593317,
-0.07963146716176933,
0.03209773542889267,
0.023750273... | null | 6 | null | null | 0.215552 | 0.211104 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-cf8aea5a95b744f6a572645be8d42f03 | Sb6 As1 | Sb12 As2 | C2 | 5 | 0.00418 | null | 1,064 | null | null | null | 0.359472 | 0.031467 | 0.390939 | 0.390939 | null | null | null | null | null | 0.045229 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.507186865302909,0.0,0.0100186049395786],[-2.2959371406834403,3.6630362837149866,-0.7742636045956154],[0.0,0.0,12.57377564]],"pbc":[true,true,true],"a":4.507198000000001,"b":4.391884140000001,"c":12.57377564,"alpha":100.153980... | null | null | null | null | [
0.04237018243629328,
0.17138519682840242,
-0.052243701192271605,
0.0935960681184875,
0.2396949601034604,
-0.03728384999522775,
-0.024269891384535922,
-0.005900343053979323,
0.09956986466125992,
-0.2150512811161942,
0.089815049162885,
-0.17136263236481156,
0.0827679820262964,
0.050701829161... | null | 1 | null | null | 1.602933 | 6.485852 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b4c572955775431681f39a3404915898 | Rb1 La1 Te2 | Rb3 La3 Te6 | R-3m | 166 | 0 | null | 1,064 | null | null | null | 0.025689 | 0.233981 | 0.25967 | 0.25967 | null | null | null | null | null | 0.002956 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.737561311703192,0.0,-0.0107155258900136],[-2.37079041566788,3.9068156073577187,-1.2561221097943565],[0.0,0.0,8.98064095]],"pbc":[true,true,true],"a":4.73757343,"b":4.7393774,"c":8.98064095,"alpha":105.36929857000001,"beta":90... | null | null | null | null | [
-0.002157256165421499,
-0.09329702804511454,
0.06474198502874995,
-0.06079291436654373,
0.08520999694712048,
0.026739277984996326,
0.07327527218190674,
-0.08823137079368873,
0.023919621458690445,
-0.07296065238076792,
0.10499188777663115,
-0.09785301009587827,
0.02298428956622593,
0.009717... | null | 6 | null | null | 0.418796 | 0.052438 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-5b1510fefd5344a2bf7ca0e1b14990d4 | Hg1 Sb2 Te3 | Hg1 Sb2 Te3 | P-3m1 | 164 | 0.003392 | null | 1,064 | null | null | null | 0.000646 | 0.448459 | 0.447813 | 0.448459 | null | null | null | null | null | 0.005599 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.327831691195433,0.0,-0.0057342120655262],[-2.164892191642368,3.7475718576881434,0.005736471092504],[0.0,0.0,12.91047102]],"pbc":[true,true,true],"a":4.327835489999999,"b":4.32794246,"c":12.91047102,"alpha":89.92405728999998,"... | null | null | null | null | [
0.044482432472987436,
0.07001714243225156,
-0.05866081328389061,
-0.009834723180915854,
0.14051571851672898,
0.04260015208118629,
0.059214189802039914,
-0.10522977834815199,
0.10471692737136636,
-0.15494041021038882,
0.10969214044380919,
-0.11918938098660177,
0.062458250531138355,
0.067095... | null | 1 | null | null | 1.113812 | 2.565046 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-ab89e13467824cf8b630c2edf8bbc01f | Na1 La1 Te2 | Na1 La1 Te2 | P-3m1 | 164 | 0.000029 | null | 1,064 | null | null | null | 0.000862 | 0.373443 | 0.374305 | 0.374305 | null | null | null | null | null | 0.004965 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.5650768821407075,0.0,-0.004560395901634],[-2.279338353632478,3.951379239637397,0.0140105178935363],[0.0,0.0,7.88222679]],"pbc":[true,true,true],"a":4.56507916,"b":4.56168582,"c":7.88222679,"alpha":89.82402453,"beta":90.057237... | null | null | null | null | [
-0.059542852927408525,
-0.08507537974855772,
0.08449741130002647,
-0.028525545190075545,
0.06598394214520607,
0.053432111006706084,
0.09009330303127261,
-0.05072834009682537,
0.0422159195070919,
-0.058248848170128355,
0.09799401063972481,
-0.07939490220328946,
0.03202363484724874,
0.023538... | null | 6 | null | null | 0.215653 | 0.211242 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-32ad06b8692c42fdbce02648d1ad73bd | Mo2 Se2 S2 | Mo4 Se4 S4 | Cm | 8 | 0.001978 | null | 1,064 | null | null | null | 0.000063 | 1.327722 | 1.327659 | 1.327722 | null | null | null | null | null | 0.001893 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2563688566731934,0.0,0.0042956632056177],[-1.6281706225596377,2.8198072979753,-0.0363374161898502],[0.0,0.0,15.85081155]],"pbc":[true,true,true],"a":3.25637169,"b":3.25631282,"c":15.85081155,"alpha":90.63938077,"beta":89.9244... | null | null | null | null | [
-0.12240133325118685,
0.10978439811418932,
-0.05409864937510187,
0.1464831662304619,
0.15797008984435484,
-0.06663293704712615,
-0.09964421796072213,
-0.04460865144994935,
0.07038245788298732,
-0.08928604031521703,
0.04413297208766496,
0.009441927723092694,
-0.006504975306592266,
0.1989539... | null | 6 | null | null | 0.831347 | 0.023872 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-8e42b4976ba340299331ea5d012598b2 | Mo1 W1 Se1 S3 | Mo2 W2 Se2 S6 | Cm | 8 | 0.004389 | null | 1,064 | null | null | null | 0.000249 | 1.124672 | 1.124423 | 1.124672 | null | null | null | null | null | 0.001715 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2226269409821025,0.0,-0.0301216180670743],[-1.6116167587966426,2.79083016894975,0.0050098316305994],[0.0,0.0,17.15504993]],"pbc":[true,true,true],"a":3.22276771,"b":3.22274211,"c":17.15504993,"alpha":89.91093227000002,"beta":... | null | null | null | null | [
-0.11312148514106041,
0.13938642705904405,
-0.05440558588913149,
0.14112465677351224,
0.12807752264012007,
-0.08609008097214758,
-0.10329130541164248,
-0.039863838612647494,
0.05979468155620982,
-0.07474629850065907,
0.010170061401955149,
0.026881224474024513,
0.020858271845781286,
0.21697... | null | 6 | null | null | 0.809204 | 0.040124 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-ba0ec45a2f1f4dc3a371fcd80964c45c | Mo2 W1 S6 | Mo4 W2 S12 | Cm | 8 | 0.000002 | null | 1,064 | null | null | null | 0.000116 | 1.025576 | 1.025692 | 1.025692 | null | null | null | null | null | 0.010202 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.188912631016077,0.0,-0.0178841821577581],[-1.5942993822589595,2.761570544034487,0.0012686098707519],[0.0,0.0,28.09190587]],"pbc":[true,true,true],"a":3.18896278,"b":3.1887401900000003,"c":28.09190587,"alpha":89.97720542,"beta... | null | null | null | null | [
-0.14557893691150678,
0.15629058579431387,
-0.056895342645788154,
0.15023843043328336,
0.11399617612056459,
-0.10285837841479381,
-0.1133963171821008,
-0.03996721414995256,
0.04920133751265052,
-0.07036706084646203,
0.01784742371634658,
0.0421424668942808,
-0.006056775150183291,
0.20941707... | null | 6 | null | null | 0.807223 | 0.037092 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-af7bf0b1e15a43179941b201b6ddf0ce | Mo1 W1 Se2 S2 | Mo2 W2 Se4 S4 | Cm | 8 | 0.002136 | null | 1,064 | null | null | null | 0.000559 | 1.194086 | 1.194645 | 1.194645 | null | null | null | null | null | 0.001827 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.254260083946892,0.0,0.0135947449654593],[-1.627197069275978,2.8178227104611686,-0.0171855314419061],[0.0,0.0,16.77958934]],"pbc":[true,true,true],"a":3.2542884799999996,"b":3.25394998,"c":16.77958934,"alpha":90.30260545,"beta... | null | null | null | null | [
-0.09346410749723943,
0.11422726028932384,
-0.04904339772854132,
0.1380095941039111,
0.14712071673859636,
-0.0641765967986966,
-0.10108415147899565,
-0.04394350287107992,
0.0721008747013539,
-0.08539619274947645,
0.013647195902374001,
0.013761514579357037,
0.03754638614351073,
0.2214701158... | null | 6 | null | null | 0.828188 | 0.049617 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-14a2069cd99c42d285183c9ff3e5c8b4 | Sb4 Te2 | Sb4 Te2 | P-3m1 | 164 | 0.009707 | null | 1,064 | null | null | null | 0.036698 | 0.838249 | 0.801551 | 0.838249 | null | null | null | null | null | 0.015586 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3521438336547895,0.0,0.0019036776666233],[-2.16360484800086,3.781481536947294,0.0008754309004062],[0.0,0.0,11.97873679]],"pbc":[true,true,true],"a":4.35214425,"b":4.35669477,"c":11.97873679,"alpha":89.98848703,"beta":89.97493... | null | null | null | null | [
0.010653868143211393,
0.1039148402418974,
-0.073460517105518,
0.061182455506685045,
0.19540158615565115,
0.025866752379104328,
0.019553923613034378,
-0.05596845993410221,
0.11010467688009218,
-0.21201814914182382,
0.11922065167798994,
-0.13394495622055472,
0.07495245449364502,
0.0591762381... | null | 1 | null | null | 1.229197 | 4.30085 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-98e6d74fcd6a45e28bd34f0573afeba7 | K1 Sb2 Te3 | K1 Sb2 Te3 | P-3m1 | 164 | 0.002457 | null | 1,064 | null | null | null | 0.050458 | 0.502243 | 0.552701 | 0.552701 | null | null | null | null | null | 0.015912 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.535039106744382,0.0,0.0001718391946129],[-2.2661570518272676,3.9245258201728235,-0.0060713503875745],[0.0,0.0,11.67152817]],"pbc":[true,true,true],"a":4.53503911,"b":4.531821659999999,"c":11.67152817,"alpha":90.07676005,"beta... | null | null | null | null | [
-0.009389776002952264,
0.05118224959699,
-0.04547662707734553,
0.0050729578492743205,
0.16708437036116983,
0.05533485644794973,
0.04644039237579125,
-0.10251352282078918,
0.07784465818998816,
-0.13929873415726093,
0.14476873804459453,
-0.13679220565537173,
0.08442880235561062,
0.0700338447... | null | 1 | null | null | 1.167936 | 1.617827 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b2bbd910ee4e4b9b9383d5878faf8118 | Sb4 As2 | Sb4 As2 | P3m1 | 156 | 0.00393 | null | 1,064 | null | null | null | 0.122009 | 1.638659 | 1.760668 | 1.760668 | null | null | null | null | null | 0.008716 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.17056178591232,0.0,0.0029792092839724],[-2.085395263959108,3.6131347918374184,0.0070595281238615],[0.0,0.0,11.32130169]],"pbc":[true,true,true],"a":4.17056285,"b":4.171770160000001,"c":11.32130169,"alpha":89.90304323,"beta":8... | null | null | null | null | [
0.02451748897069998,
0.18759418305405465,
-0.08894088058461552,
0.09538380790294866,
0.22286908368698252,
0.02434976651010499,
-0.011398694838289307,
0.004296761167048027,
0.10813605192678866,
-0.15662318014533602,
0.11266688391476877,
-0.13800944370409282,
0.08758676582988982,
0.051238360... | null | 6 | null | null | 0.454625 | 4.075473 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-5cf0b1cb1b2e4d17a76ade0259a59fdb | Mo4 S7 | Mo8 S14 | Cm | 8 | 0.008292 | null | 1,064 | null | null | null | 0.005556 | 0.520802 | 0.526358 | 0.526358 | null | null | null | null | null | 0.007652 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1690175563102874,0.0,-0.0100902174148907],[-1.58445351875911,2.7444471114290354,-0.0010146568695585],[0.0,0.0,27.29973009]],"pbc":[true,true,true],"a":3.16903362,"b":3.16898784,"c":27.29973009,"alpha":90.01834515,"beta":90.18... | null | null | null | null | [
-0.14880623908695875,
0.13621292303066224,
-0.06377900850295527,
0.15168615436148541,
0.1437415424415624,
-0.09826698425180545,
-0.11067925145070329,
-0.0270784246397877,
0.0587415141662062,
-0.06711026493849062,
0.03241773169190781,
0.022595348104263033,
-0.04853848024596897,
0.1917016234... | null | 6 | null | null | 0.571262 | 0.037808 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-f4156c1646b8483b9ca036f02621ca40 | Na2 Nb1 N2 F1 | Na2 Nb1 N2 F1 | P1 | 1 | 0.006343 | null | 1,064 | null | null | null | 0.076553 | 0.72882 | 0.652267 | 0.72882 | null | null | null | null | null | 0.008725 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1936218507492056,0.0,0.041469329881107],[-1.6539914482639817,2.7525724113647634,-0.0268317708215943],[0.0,0.0,8.66224141]],"pbc":[true,true,true],"a":3.1938910800000007,"b":3.2113957300000004,"c":8.66224141,"alpha":90.4787217... | null | null | null | null | [
-0.06870181534556348,
0.002460232933837047,
0.019496895104581264,
-0.020392370550397176,
0.11918780830453068,
-0.0696829569833334,
-0.01217814658187457,
-0.01586099560213095,
0.015488645833472139,
-0.0016792386504033256,
-0.039936294397521874,
-0.04597461670343598,
0.07865278711334239,
-0.... | null | 0 | null | null | 0.161583 | 0.175621 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-fad65a9d19d84dc39dbb38de2e0caf1c | Sb11 Te3 | Sb11 Te3 | P1 | 1 | 0.002871 | null | 1,064 | null | null | null | 0.648161 | 1.992865 | 2.641026 | 2.641026 | null | null | null | null | null | 0.032373 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.043612786210251,0.0,1.823082393866812],[0.3054778482307511,6.941702659973244,-1.0237005278254403],[0.0,0.0,10.62416607]],"pbc":[true,true,true],"a":6.31259732,"b":7.0234261799999995,"c":10.62416607,"alpha":98.38101062,"beta":... | null | null | null | null | [
0.028090258432747966,
0.12092667440071883,
-0.058351048175024726,
0.07133374391583024,
0.21807386505453025,
-0.00564904277367228,
-0.002492923658725699,
-0.04618930925634875,
0.1036874407110814,
-0.22918231297618236,
0.10590662950418232,
-0.15543370189529032,
0.07867476353648527,
0.0563203... | null | 1 | null | null | 1.659705 | 5.660531 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-559166e082d94910919765dee12920dd | Rb1 La1 Te2 | Rb1 La1 Te2 | P-3m1 | 164 | 0.005409 | null | 1,064 | null | null | null | 0.000039 | 0.260564 | 0.260525 | 0.260564 | null | null | null | null | null | 0.005333 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.6689841244694374,0.0,0.023429487267603],[-2.3483527884878783,4.037126855474599,-0.0152890241154794],[0.0,0.0,8.99839018]],"pbc":[true,true,true],"a":4.669042909999999,"b":4.67048047,"c":8.99839018,"alpha":90.1875606,"beta":89... | null | null | null | null | [
-0.005103942393654321,
-0.09236650091597876,
0.06335552994951857,
-0.05718155147794305,
0.08324354105478671,
0.026528360774881035,
0.07535019481445293,
-0.0892610941181597,
0.02683685296892831,
-0.07132874507974882,
0.1054126210713402,
-0.09431702251329685,
0.020970043714685485,
0.00844435... | null | 6 | null | null | 0.423867 | 0.064625 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-1ee63f297b37424ab895df105ac89ad2 | Na2 Nb2 N4 | Na2 Nb2 N4 | Pmn2_1 | 31 | 0.002499 | null | 1,064 | null | null | null | 0.503332 | 0.333434 | 0.836766 | 0.836766 | null | null | null | null | null | 0.011481 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.123662385694416,0.0,-0.0004629450585036],[-0.0005993947238476,4.708582709520991,-0.0001480658398063],[0.0,0.0,6.91921909]],"pbc":[true,true,true],"a":3.1236624200000005,"b":4.708582750000001,"c":6.91921909,"alpha":90.00180172... | null | null | null | null | [
-0.05585428877240223,
0.017187846888256746,
-0.017146377424656266,
-0.03608168306176461,
0.11964913281514081,
-0.09321521800989378,
-0.04532639528767567,
-0.0419355070546685,
0.035412836995368444,
-0.0012162876383652495,
-0.05905639988205312,
-0.07954747185520887,
0.07064716094106721,
0.00... | null | 6 | null | null | 0.547046 | 0.816145 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b402bafef9b34fa4914c5ca7f4fe9db8 | Sb5 As1 | Sb5 As1 | P3m1 | 156 | 0.003422 | null | 1,064 | null | null | null | 0.260642 | 0.580768 | 0.841409 | 0.841409 | null | null | null | null | null | 0.010935 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.284492669030421,0.0,0.0439859613397486],[-2.136265369029816,3.7133415751964254,-0.0459523574742972],[0.0,0.0,11.42060805]],"pbc":[true,true,true],"a":4.28471845,"b":4.28423237,"c":11.42060805,"alpha":90.61456205,"beta":89.411... | null | null | null | null | [
0.030776477477904116,
0.15549232619729925,
-0.08113829518611985,
0.1059504715619632,
0.23626912231326994,
-0.006028334836749648,
-0.01555348487795937,
0.001228335969786896,
0.10115402119586085,
-0.2033389000709883,
0.09005759307848848,
-0.15948676616693588,
0.07951425898051682,
0.038716840... | null | 1 | null | null | 0.990726 | 5.173969 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-7b6251d808ea4fa9911926aee9247d87 | Sb7 As2 | Sb7 As2 | P1 | 1 | 0.004021 | null | 1,064 | null | null | null | 1.130947 | 0.338731 | 0.792216 | 1.130947 | null | null | null | null | null | 0.045208 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.816610611044054,0.0,1.3970141685602815],[1.4665628203022976,5.11112818233293,0.1159187799299539],[0.0,0.0,7.50141091]],"pbc":[true,true,true],"a":6.9582920900000005,"b":5.3186346900000006,"c":7.50141091,"alpha":88.7511489,"be... | null | null | null | null | [
0.03629493373703673,
0.18684166064590874,
-0.05565833319039842,
0.08943339852624947,
0.23346796560266977,
-0.022196533946543497,
-0.02086630993637302,
-0.0033905785359199447,
0.10281193976071415,
-0.19071035700362213,
0.101422677476704,
-0.15863721460283436,
0.08551880156407551,
0.05525533... | null | 1 | null | null | 1.069772 | 5.894075 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-18352528572c4ffea0329d6f7f7ea1a1 | Sb4 As2 | Sb4 As2 | Pm | 6 | 0.004668 | null | 1,064 | null | null | null | 0.352595 | 3.944064 | 3.591469 | 3.944064 | null | null | null | null | null | 0.009645 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.542047434041931,0.0,0.0594628133906774],[-0.0271491406952846,4.167359057805094,-0.001150208616316],[0.0,0.0,8.97962218]],"pbc":[true,true,true],"a":4.54243665,"b":4.16744765,"c":8.97962218,"alpha":90.01581354,"beta":89.249947... | null | null | null | null | [
0.025541611443418197,
0.19473463684569714,
-0.08063512704305291,
0.0914660634597399,
0.223992053099953,
0.015297028598875472,
-0.013536378078058338,
0.0015765561439910296,
0.10946038081318549,
-0.1585920195732341,
0.11439087248060346,
-0.13978962207438186,
0.08955742225851372,
0.0563917129... | null | 6 | null | null | 0.473915 | 4.375122 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-54b505bc3cf747e8976ba11772d716d8 | Ge1 Sb5 | Ge2 Sb10 | Cm | 8 | 0.008527 | null | 1,064 | null | null | null | 2.144486 | 1.849631 | 0.294855 | 2.144486 | null | null | null | null | null | 0.007345 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.329882004579411,0.0,0.2621106253453905],[-2.113244342576146,3.738542500079942,0.0327168330051661],[0.0,0.0,11.01453741]],"pbc":[true,true,true],"a":4.33780822,"b":4.29459801,"c":11.01453741,"alpha":89.56350872,"beta":86.53581... | null | null | null | null | [
0.046757555189273596,
0.11541321877268096,
-0.0589693881360872,
0.09687263530651385,
0.21734871942037173,
-0.003995866459673619,
-0.027608488960788394,
-0.014763940520378846,
0.09820070761512217,
-0.20107055418592845,
0.0593301142499909,
-0.18155792862172115,
0.06567136165517254,
0.0402386... | null | 1 | null | null | 1.653791 | 5.711269 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-61ef1d3eba384056ab121ab0703b6d22 | W2 Se2 S2 | W2 Se2 S2 | P3m1 | 156 | 0.002089 | null | 1,064 | null | null | null | 0.000104 | 1.010253 | 1.010149 | 1.010253 | null | null | null | null | null | 0.00234 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2544799682276424,0.0,0.026446376448573],[-1.6271455658526155,2.818529143313,-0.0285124331884994],[0.0,0.0,19.71020332]],"pbc":[true,true,true],"a":3.25458742,"b":3.25461552,"c":19.71020332,"alpha":90.50195267999999,"beta":89.... | null | null | null | null | [
-0.060082496785860494,
0.12259447304035369,
-0.048984946255926635,
0.1264825498855664,
0.1338026238976661,
-0.07041422595809886,
-0.09499445041248551,
-0.04247527674658972,
0.07316767076410603,
-0.07398696878394571,
-0.01795248288640113,
0.01273550713471619,
0.073843573065368,
0.2408312303... | null | 6 | null | null | 0.826684 | 0.057176 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-9db162962b654df4b9d63e204be9c76f | Mo1 W1 Se2 S2 | Mo2 W2 Se4 S4 | Cm | 8 | 0.004838 | null | 1,064 | null | null | null | 0.000042 | 1.065022 | 1.065064 | 1.065064 | null | null | null | null | null | 0.001871 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2552482839406722,0.0,0.0238509783645265],[-1.6272199068723712,2.8190097927992634,-0.0474609051212812],[0.0,0.0,19.14410208]],"pbc":[true,true,true],"a":3.25533566,"b":3.25529006,"c":19.14410208,"alpha":90.83538052,"beta":89.5... | null | null | null | null | [
-0.09282100983307233,
0.11802887627372212,
-0.051841221125285074,
0.13690358326127186,
0.14696931354998022,
-0.06715182106969726,
-0.09487806729225647,
-0.041562572496807525,
0.07049959212669894,
-0.08215202657013014,
0.014072009389781861,
0.01240765624133077,
0.034755680518641516,
0.21836... | null | 6 | null | null | 0.807993 | 0.045675 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-c3724f6b3f0642708a76e43f3ed975ef | Mo1 W1 Se2 S2 | Mo1 W1 Se2 S2 | P3m1 | 156 | 0.00484 | null | 1,064 | null | null | null | 0.000094 | 1.172002 | 1.171908 | 1.172002 | null | null | null | null | null | 0.001846 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2554682509642774,0.0,-0.0041530362870462],[-1.6278524702024626,2.8195087440536524,0.0107737890271868],[0.0,0.0,17.18468358]],"pbc":[true,true,true],"a":3.2554709,"b":3.2557102599999994,"c":17.18468358,"alpha":89.8103965899999... | null | null | null | null | [
-0.09234540154936603,
0.1177291925203545,
-0.05198154068091598,
0.1368139293083115,
0.1466571974951361,
-0.06728669728070599,
-0.09524889343552718,
-0.04187043837234766,
0.07055543218395138,
-0.08169296236015956,
0.014010258389551057,
0.012445295984561214,
0.03444397144922052,
0.2182613213... | null | 6 | null | null | 0.808324 | 0.045624 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-75628c5248ff45388d76f44dbbf3f484 | B2 Se4 | B1 Se2 | Pm | 6 | 0.000304 | null | 1,064 | null | null | null | 0.30403 | 0.319272 | 0.015242 | 0.319272 | null | null | null | null | null | 0.006298 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1222537145089935,0.0,-0.0726097290811933],[-0.0132450362548187,6.1994580999597835,-0.5646438802502932],[0.0,0.0,12.34582489]],"pbc":[true,true,true],"a":3.12309789,"b":6.2251328400000006,"c":12.34582489,"alpha":95.20410372,"b... | null | null | null | null | [
-0.03594425191787043,
-0.06013810356440539,
-0.01806972403418233,
0.07161783632828887,
0.009860472346239718,
0.11664434767428238,
-0.1120476043606043,
-0.00858391943947332,
0.1402402063923477,
-0.02737889857338782,
0.007978529608077383,
-0.14139638257745588,
0.07041315509424106,
0.00913900... | null | 1 | null | null | 1.197685 | 0.170624 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-49c1b7548fa0434aa2b75db79b8f413a | Sb6 | Sb2 | Pmma | 51 | 0.002717 | null | 1,064 | null | null | null | 0.220384 | 0.022 | 0.198383 | 0.220384 | null | null | null | null | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.400415986308207,0.0,-0.0325092419815981],[-0.0596601865078282,4.1115355359753245,2.053711602734011],[0.0,0.0,10.40752176]],"pbc":[true,true,true],"a":4.400536070000001,"b":4.596304510000001,"c":10.40752176,"alpha":63.46028712... | null | null | null | null | [
0.04616291664940939,
0.13732735599140855,
-0.05052858935672849,
0.10539224214094338,
0.25069776405928196,
-0.06062424416141802,
-0.027551793357115745,
-0.008875662551903947,
0.09549195718771998,
-0.25575639381574017,
0.06986426507715764,
-0.18883814199913632,
0.0729348464563972,
0.03983234... | null | 1 | null | null | 2.338868 | 6.992039 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-ef70ec14ee19483cac0ce6d55f3ad966 | Sb5 Te1 | Sb5 Te1 | Pm | 6 | 0.009312 | null | 1,064 | null | null | null | 0.084518 | 0.087289 | 0.171806 | 0.171806 | null | null | null | null | null | 0.108016 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.421156662133642,0.0,0.0155476920253832],[-0.0067447074071055,3.8240195632513037,-2.4571029792489014],[0.0,0.0,11.32960051]],"pbc":[true,true,true],"a":4.421184,"b":4.54538515,"c":11.32960051,"alpha":122.72251151000002,"beta":... | null | null | null | null | [
0.029003769736498746,
0.11855790457761765,
-0.06448881442082317,
0.08545037840083845,
0.22288107464802046,
-0.011496984571323607,
-0.0038777836005829797,
-0.03222480603949667,
0.10188411058424884,
-0.23366989594974708,
0.09693399657886903,
-0.15613737287925458,
0.0737475785014066,
0.045304... | null | 1 | null | null | 1.834827 | 5.67897 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-d0efc18e386e4063bdb461dc40d10626 | W2 Se2 S2 | W2 Se2 S2 | P3m1 | 156 | 0.002085 | null | 1,064 | null | null | null | 0.000013 | 1.13251 | 1.132497 | 1.13251 | null | null | null | null | null | 0.002116 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.255041320353309,0.0,-0.0123923809614825],[-1.6272017371546745,2.8191192577053017,0.0095902796625505],[0.0,0.0,15.03500093]],"pbc":[true,true,true],"a":3.2550649099999998,"b":3.25504391,"c":15.03500093,"alpha":89.8311901899999... | null | null | null | null | [
-0.05515791398104831,
0.11829608657595758,
-0.0481716683466765,
0.12537761309934817,
0.1331350209766338,
-0.06790940636281564,
-0.09939256258223722,
-0.046637029686277524,
0.07426282517265269,
-0.06907298789850423,
-0.020132532538224,
0.009915424333448044,
0.06873677562896996,
0.2386430185... | null | 6 | null | null | 0.813681 | 0.060792 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-9cbf99feb44f435e8192d4da39bee4ea | Na2 Ta2 Nb2 N6 | Na2 Ta2 Nb2 N6 | P2_1/m | 11 | 0.008017 | null | 1,064 | null | null | null | 0.954274 | 0.179174 | 1.133447 | 1.133447 | null | null | null | null | null | 0.015511 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.172946533090614,0.0,0.0003275746536339],[0.0003103491902469,5.094122257727135,-2.3294566653365436],[0.0,0.0,8.99397469]],"pbc":[true,true,true],"a":3.1729465499999994,"b":5.60146856,"c":8.99397469,"alpha":114.57382332,"beta":... | null | null | null | null | [
-0.06534264364914001,
0.05347746481637755,
-0.04822730262110561,
-0.04824548503972959,
0.21508922991507837,
-0.09287742394656602,
-0.05561423649217121,
-0.08868246748064534,
0.005385168778798993,
-0.01013606637487802,
-0.007937297161970397,
-0.025914960006231114,
0.14879878162551,
0.052119... | null | 6 | null | null | 0.58117 | 1.446307 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-739c2adbd7994476b18ba6daa09c8012 | Na1 Sb1 Te2 | Na1 Sb1 Te2 | P-3m1 | 164 | 0.000052 | null | 1,064 | null | null | null | 0.045604 | 2.048215 | 2.002611 | 2.048215 | null | null | null | null | null | 0.009607 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3475408758371135,0.0,-0.0139635393920746],[-2.1878924141268676,3.7762667189330825,-0.0066695217990897],[0.0,0.0,7.91921193]],"pbc":[true,true,true],"a":4.3475633,"b":4.36429926,"c":7.91921193,"alpha":90.08755944,"beta":90.184... | null | null | null | null | [
-0.047729426001172644,
0.031292834145529864,
-0.0247993521567585,
0.007382876524956186,
0.13017165923723087,
0.07212480554475587,
0.05902138080187723,
-0.08170840162639674,
0.06589687638161484,
-0.12419018299996204,
0.1298190261788743,
-0.11914960350906632,
0.08421655061674078,
0.057769152... | null | 1 | null | null | 1.01535 | 2.404203 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b97c762faa844571b2acbf2d1ff537e6 | Rb4 Te6 | Rb4 Te6 | Immm | 71 | 0.000038 | null | 1,064 | null | null | null | 1.21581 | 2.831183 | 4.046992 | 4.046992 | null | null | null | null | null | 0.013425 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.619990307423495,0.0,0.0007603983776875],[-0.0036684562792343,8.390834445581639,-0.0002047236361816],[0.0,0.0,10.83593382]],"pbc":[true,true,true],"a":4.61999037,"b":8.39083525,"c":10.83593382,"alpha":90.00139793,"beta":89.990... | null | null | null | null | [
0.0033309693206430594,
-0.019558866801453273,
-0.03115368413380847,
-0.05418415050107611,
0.10742722865089258,
0.061667784449009645,
0.056432252560913373,
-0.16927276964987772,
0.022664764122161528,
-0.08770748926802294,
0.1478239087177684,
-0.1047490404754468,
0.044647648486521196,
0.0232... | null | 1 | null | null | 1.480443 | 0.360502 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-8bf24897b552419289f7919892acc925 | W2 Se2 S2 | W2 Se2 S2 | P-6m2 | 187 | 0.002116 | null | 1,064 | null | null | null | 0.000153 | 1.136656 | 1.136504 | 1.136656 | null | null | null | null | null | 0.001701 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2564145669430964,0.0,-0.0021850114182563],[-1.6279274562564676,2.8204138702777097,0.0073119256242002],[0.0,0.0,14.35977304]],"pbc":[true,true,true],"a":3.2564153,"b":3.2565220199999994,"c":14.35977304,"alpha":89.87135268,"bet... | null | null | null | null | [
-0.05174168068319912,
0.11529948759495974,
-0.04748462352983072,
0.12556572767137095,
0.13278165808089815,
-0.06633513214363836,
-0.10214420390581465,
-0.0492470967551693,
0.07529993139202573,
-0.06512100192452065,
-0.022287657072044192,
0.008046443892900648,
0.06470660844738373,
0.2368161... | null | 6 | null | null | 0.79991 | 0.061646 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-6dc301845451469babe612a4dd20293a | Mo1 W1 Se3 S1 | Mo1 W1 Se3 S1 | P1 | 1 | 0.004269 | null | 1,064 | null | null | null | 0.000029 | 1.067845 | 1.067875 | 1.067875 | null | null | null | null | null | 0.028369 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.290155662909669,0.0,-0.0599701563454914],[-1.645439342728029,2.8498269009212214,0.0032603369745028],[0.0,0.0,22.38271508]],"pbc":[true,true,true],"a":3.29070216,"b":3.29074378,"c":22.38271508,"alpha":89.94323363000001,"beta":... | null | null | null | null | [
-0.06994530776852421,
0.09720300109518448,
-0.051371625330453745,
0.1330193045736606,
0.16083007855658016,
-0.05445448053037163,
-0.08533970261083028,
-0.04110836789536735,
0.08101863305471789,
-0.08675558840380898,
0.019527063859295753,
-0.006107907577841752,
0.04454776673837121,
0.223248... | null | 6 | null | null | 0.823411 | 0.048924 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-b7e7411d636d45ca8fc8b89a04ef2c13 | Mo1 W1 Se3 S1 | Mo2 W2 Se6 S2 | Cm | 8 | 0.004266 | null | 1,064 | null | null | null | 0.001479 | 1.209398 | 1.210877 | 1.210877 | null | null | null | null | null | 0.002263 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.291507991801506,0.0,0.0283500170656392],[-1.6456065284364143,2.8491785228533937,-0.0446319857956835],[0.0,0.0,17.64528246]],"pbc":[true,true,true],"a":3.2916300799999996,"b":3.29056699,"c":17.64528246,"alpha":90.77716176,"bet... | null | null | null | null | [
-0.06970320735155601,
0.09712901577980337,
-0.05153581484115811,
0.13303079019102146,
0.1605878959830438,
-0.05463876475209392,
-0.08540554852192432,
-0.04100262011988253,
0.0809922432043562,
-0.08653236714591343,
0.019560565810164063,
-0.005986588933237512,
0.04452690404961041,
0.22317471... | null | 6 | null | null | 0.823466 | 0.049029 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-27ca1bf217a242ad96b598e281b94833 | Mo1 W1 Se3 S1 | Mo2 W2 Se6 S2 | Cm | 8 | 0.004261 | null | 1,064 | null | null | null | 0.000587 | 1.202461 | 1.201874 | 1.202461 | null | null | null | null | null | 0.010086 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2910624011246017,0.0,-0.0161057657143225],[-1.6445248115514615,2.8507255331432955,-0.0055371021758276],[0.0,0.0,16.42811222]],"pbc":[true,true,true],"a":3.29110181,"b":3.2910680000000005,"c":16.42811222,"alpha":90.09639811,"b... | null | null | null | null | [
-0.06840654905533257,
0.09595183185316138,
-0.05145072881939888,
0.1327322297100482,
0.1603454082387588,
-0.05455204823126847,
-0.08680860298063654,
-0.042964561633199914,
0.08151511447233992,
-0.08523666807066571,
0.01913037397937008,
-0.006261875171876412,
0.043321311482959646,
0.2228925... | null | 6 | null | null | 0.82376 | 0.048526 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-dc4df0257793449abaf841caa04468ab | Sb6 | Sb6 | R-3m | 166 | 0.000197 | null | 1,064 | null | null | null | 0.00059 | 0.544598 | 0.545188 | 0.545188 | null | null | null | null | null | 0.000379 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.384728152048806,0.0,-0.0057330191237708],[-2.18946323486442,3.798655544664686,0.0004691263985048],[0.0,0.0,11.48728832]],"pbc":[true,true,true],"a":4.3847319,"b":4.384465010000001,"c":11.48728832,"alpha":89.99386950000002,"be... | null | null | null | null | [
0.038938840770278725,
0.12294233665984727,
-0.07263636450358225,
0.11524098083388866,
0.25080528789995055,
-0.03539533528060894,
-0.021357688527502652,
-0.003653910528726443,
0.09460328919661949,
-0.25121072705040415,
0.06585307974652421,
-0.18436964981743606,
0.07261923389913563,
0.027657... | null | 1 | null | null | 1.855999 | 5.996989 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-ffecd82e7d0c45f48c8bc628bcf8b49e | Sb6 | Sb6 | Pmma | 51 | 0.001311 | null | 1,064 | null | null | null | 0.49794 | 3.973668 | 3.475727 | 3.973668 | null | null | null | null | null | 0.011113 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.375145590712026,0.0,0.0013852197214504],[-0.001568092954403,4.6706073238058226,0.0220020934785634],[0.0,0.0,9.2840494]],"pbc":[true,true,true],"a":4.37514581,"b":4.670659409999999,"c":9.2840494,"alpha":89.73009555,"beta":89.9... | null | null | null | null | [
0.04082881657406197,
0.1282058404272867,
-0.06528961204914803,
0.11063968020212545,
0.25124414329470446,
-0.041828664724418214,
-0.024669128916584668,
-0.006831654069361946,
0.09575514543455883,
-0.25285670172776714,
0.06670637307810469,
-0.18744282468692877,
0.07420321810728846,
0.0320665... | null | 1 | null | null | 2.018265 | 6.357677 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-c5cd8afec9364d9090f49109fadeb2d3 | Sb6 Te2 | Sb6 Te2 | P1 | 1 | 0.008966 | null | 1,064 | null | null | null | 0.663293 | 0.94403 | 0.280736 | 0.94403 | null | null | null | null | null | 0.019648 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.45765118090021,0.0,0.0609624504566838],[0.0042670745638158,4.573710291003588,-0.2122868170922567],[0.0,0.0,12.85008343]],"pbc":[true,true,true],"a":4.45806802,"b":4.578636230000001,"c":12.85008343,"alpha":92.65745084,"beta":8... | null | null | null | null | [
0.01764491070102755,
0.10296208601070822,
-0.07259476738315467,
0.0783714349741017,
0.20928771054962056,
0.008191018158902223,
0.0075224547392364425,
-0.041647241373704694,
0.10252198096936475,
-0.22003923247410903,
0.10985429897808949,
-0.13743008248480842,
0.07239938604781071,
0.04786865... | null | 1 | null | null | 1.440555 | 4.774434 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-0935a569ae4042a883de48a9c4d1c75d | Na2 Sb2 Te4 | Na2 Sb2 Te4 | P3m1 | 156 | 0.000226 | null | 1,064 | null | null | null | 0.007015 | 2.185367 | 2.178353 | 2.185367 | null | null | null | null | null | 0.008224 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4156260605837945,0.0,0.0053979613972822],[-2.202047391192031,3.825594966078943,-0.0136934453553557],[0.0,0.0,15.30110039]],"pbc":[true,true,true],"a":4.41562936,"b":4.41411113,"c":15.30110039,"alpha":90.17774312,"beta":89.929... | null | null | null | null | [
-0.04701073656719715,
0.030296494181810893,
-0.023771664965782584,
0.005897371306884336,
0.13098044708426435,
0.07221144334960572,
0.059151311485709054,
-0.08184260127388361,
0.06433393662098139,
-0.12339164420001404,
0.13077741342277382,
-0.12083431291217055,
0.08555629149423236,
0.059409... | null | 1 | null | null | 1.011423 | 2.388339 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-5ff4c5e29c5546d997946480760003a8 | Ge1 Sb13 | Ge1 Sb13 | P1 | 1 | 0.002784 | null | 1,064 | null | null | null | 0.328303 | 0.753274 | 0.424971 | 0.753274 | null | null | null | null | null | 0.029367 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.350155860389758,0.0,0.1418061075420216],[-2.1715688424276136,3.760994608567963,-0.02707435068638],[0.0,0.0,26.92557803]],"pbc":[true,true,true],"a":4.35246654,"b":4.34298569,"c":26.92557803,"alpha":90.35718655,"beta":88.13293... | null | null | null | null | [
0.039954788845532725,
0.11760741822677694,
-0.06814983269359438,
0.10986040378105481,
0.2370116106715056,
-0.021933070724902876,
-0.022525558992288357,
-0.008092613491221498,
0.09636381281966974,
-0.22850922081746552,
0.06353210394828754,
-0.18129389957569547,
0.07002740626950678,
0.030474... | null | 1 | null | null | 1.707926 | 5.771416 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-242b90a21b164399922b7f7b8e03e65c | Sb5 Te1 | Sb5 Te1 | P1 | 1 | 0.009765 | null | 1,064 | null | null | null | 0.389869 | 0.7196 | 1.109469 | 1.109469 | null | null | null | null | null | 0.048447 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.2481026716925925,0.0,-1.2139163032820202],[-0.0098901948869079,4.52756289275872,-0.0392046434438309],[0.0,0.0,10.07265068]],"pbc":[true,true,true],"a":4.41814091,"b":4.52774343,"c":10.07265068,"alpha":90.4961166,"beta":105.94... | null | null | null | null | [
0.025779792831224835,
0.11443186022873186,
-0.06680333258173236,
0.0885168561064229,
0.2234254281138577,
-0.01041115976494758,
-0.001897630859653894,
-0.0299933382476734,
0.10301265240560094,
-0.23252854278971669,
0.09725814283319455,
-0.153433594982929,
0.07094134555617537,
0.043867292701... | null | 1 | null | null | 1.813456 | 5.528789 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-842f91cab8724d5c8df8859b1ead2341 | Sb12 Te2 | Sb12 Te2 | P-1 | 2 | 0.001908 | null | 1,064 | null | null | null | 0.605 | 2.929051 | 2.324051 | 2.929051 | null | null | null | null | null | 0.044854 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.08955466430085,0.0,1.7040951625480996],[0.1734556671492481,6.949462198599788,-0.9919659263812114],[0.0,0.0,10.58708369]],"pbc":[true,true,true],"a":6.32349716,"b":7.022044440000001,"c":10.58708369,"alpha":98.12102673,"beta":7... | null | null | null | null | [
0.03193212171855401,
0.12346176317777681,
-0.0588342442140642,
0.08632783812054874,
0.22798854724525613,
-0.023141562007418976,
-0.009047210615065776,
-0.031852505326715165,
0.10140147502069365,
-0.23675570210083027,
0.0941743484561044,
-0.162769058986801,
0.07416056607166788,
0.0489194482... | null | 1 | null | null | 2.004797 | 6.007161 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b02ff33e7b074729b9c8eb87aaae80ea | Na2 Sb2 | Na1 Sb1 | P4/mmm | 123 | 0.002486 | null | 1,064 | null | null | null | 0.026925 | 0.010937 | 0.037862 | 0.037862 | null | null | null | null | null | 0.001643 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1311103740802517,0.0,1.0000980363181848],[-2.7996091505787186,3.113461060530618,-2.0020126152661346],[0.0,0.0,10.75047426]],"pbc":[true,true,true],"a":3.28695121,"b":4.641067299999999,"c":10.75047426,"alpha":115.5544724900000... | null | null | null | null | [
-0.08320749865265674,
0.015959217255395647,
0.06026728379881201,
0.07539637516775943,
0.141733075238616,
-0.00480488548519201,
0.016409678306995298,
-0.02469382583849397,
0.02138266462381483,
-0.10043243084675918,
0.04293081482097115,
-0.1749978363590254,
0.05160066992766993,
0.00537737781... | null | 1 | null | null | 0.418109 | 1.800412 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-3e536c2d8bb54a6c9b77b0602b952547 | Sb6 As2 | Sb12 As4 | Cm | 8 | 0.002022 | null | 1,064 | null | null | null | 0.300007 | 0.025166 | 0.325173 | 0.325173 | null | null | null | null | null | 0.006008 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.074271686719746,0.0,-1.110221993396093],[-0.2884801909800341,7.2067823639451865,-1.060993748098363],[0.0,0.0,8.01654588]],"pbc":[true,true,true],"a":4.22282875,"b":7.29017425,"c":8.01654588,"alpha":98.36840596,"beta":105.2427... | null | null | null | null | [
0.02754954043248719,
0.17286601200811713,
-0.08607263907985871,
0.10046014132993827,
0.22947907923109823,
0.008072472447535589,
-0.013678913477471251,
0.0029141934534438977,
0.10517931957667168,
-0.18081960430704358,
0.10198290750676761,
-0.14810221574868593,
0.0842878460546058,
0.04536600... | null | 1 | null | null | 0.663605 | 4.732341 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-cc6080be205e42a4a6eeef61b55598bf | K1 Sb1 Te2 | K1 Sb1 Te2 | P-3m1 | 164 | 0 | null | 1,064 | null | null | null | 0.00249 | 2.126761 | 2.12427 | 2.126761 | null | null | null | null | null | 0.008289 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.466005176247575,0.0,-0.0211527876329713],[-2.2667073561062003,3.867828059715791,0.0102466838868454],[0.0,0.0,8.49947534]],"pbc":[true,true,true],"a":4.466055270000001,"b":4.483097270000001,"c":8.49947534,"alpha":89.8690431600... | null | null | null | null | [
-0.023539542425406165,
0.024527658973709034,
-0.04146381512601169,
0.008212728792936927,
0.1566072436736434,
0.052265200830036926,
0.06051641577168167,
-0.10202614081015277,
0.06617298806915817,
-0.10693428937099661,
0.14035191170589653,
-0.1347956561666415,
0.07056724487295522,
0.06306254... | null | 1 | null | null | 1.931273 | 0.888321 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-0a31087bf04e4edca8a5500574299021 | W2 Se1 S3 | W2 Se1 S3 | P1 | 1 | 0.001582 | null | 1,064 | null | null | null | 0.002032 | 1.049106 | 1.051137 | 1.051137 | null | null | null | null | null | 0.034444 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.222011563080747,0.0,-0.0481612597300255],[-1.613067430314317,2.787124774594329,-0.1146639200178377],[0.0,0.0,16.41618386]],"pbc":[true,true,true],"a":3.2223714900000004,"b":3.2222971400000002,"c":16.41618386,"alpha":92.039273... | null | null | null | null | [
-0.08130988937721902,
0.1404432461701458,
-0.05096944977546136,
0.1312262775812113,
0.11743145667841381,
-0.08513707243986152,
-0.10570100701768852,
-0.044639973195840586,
0.06314813783250518,
-0.06663585734820086,
-0.022994808917995237,
0.031079178875930546,
0.0587168591119769,
0.23674139... | null | 6 | null | null | 0.805586 | 0.056556 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-34dd28e009554afc89294294e177c143 | Y2 Te2 | Y2 Te2 | P4/nmm | 129 | 0 | null | 1,064 | null | null | null | 0.038677 | 0.998755 | 0.960078 | 0.998755 | null | null | null | null | null | 0.000514 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.342569944311451,0.0,-0.0611268746367277],[-0.000209133173927,4.3444058281911655,0.0037247927669848],[0.0,0.0,6.24823302]],"pbc":[true,true,true],"a":4.343000139999999,"b":4.34440743,"c":6.24823302,"alpha":89.95087593999999,"b... | null | null | null | null | [
0.030959202867429675,
-0.15830395972759292,
0.048891396207138865,
-0.1699040580208762,
0.13820109230160516,
0.04611225174948005,
0.05227977247851411,
-0.0765258263110564,
0.06054691332247081,
-0.07240155731242195,
0.1216670635111079,
-0.19320582763365243,
0.15827042522372375,
0.06230008598... | null | 1 | null | null | 0.136496 | 0.435102 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-cba346f70b19469284f5a80afb64f107 | Y2 Te2 | Y4 Te4 | Fm-3m | 225 | 0.001301 | null | 1,064 | null | null | null | 0.001607 | 0.453974 | 0.455582 | 0.455582 | null | null | null | null | null | null | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.374906930927417,0.0,0.0054374872451884],[0.0340276889521712,4.371888904538561,0.003733063423586],[0.0,0.0,6.14753457]],"pbc":[true,true,true],"a":4.37491031,"b":4.37202292,"c":6.14753457,"alpha":89.95107784,"beta":89.92878822... | null | null | null | null | [
0.03639110294236249,
-0.16369304525993586,
0.050106930489183035,
-0.17539891434840843,
0.14185353507243373,
0.04317929848312406,
0.04686633604234577,
-0.07339873942582623,
0.0578600753019574,
-0.07754015009478861,
0.12125632025470819,
-0.1981186899297606,
0.16466032201357708,
0.06459404361... | null | 1 | null | null | 0.098199 | 0.44 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-3132081a407f46d89501ae68f8e9c61c | W2 Se2 S2 | W2 Se2 S2 | P-1 | 2 | 0.002179 | null | 1,064 | null | null | null | 0.000972 | 1.1143 | 1.113327 | 1.1143 | null | null | null | null | null | 0.002008 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2542826567579684,0.0,-0.0796326194521447],[-1.628275610934721,2.8199295176405226,0.0450395958648026],[0.0,0.0,14.67181491]],"pbc":[true,true,true],"a":3.2552568199999996,"b":3.25657988,"c":14.67181491,"alpha":89.2075548200000... | null | null | null | null | [
-0.053909199385942484,
0.11827973242496652,
-0.047816288506532856,
0.12411626321692164,
0.1337963666295213,
-0.06290148278227627,
-0.09879767059819666,
-0.0471556237591218,
0.07234578920234115,
-0.06586584526264984,
-0.01999505300128919,
0.01034739608902143,
0.06667358564108815,
0.23346920... | null | 6 | null | null | 0.800367 | 0.059732 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-31af06d4ae514ea38254c2a8b3d2a385 | Rb1 Sb1 Te2 | Rb1 Sb1 Te2 | P-3m1 | 164 | 0.000984 | null | 1,064 | null | null | null | 0.022127 | 1.958049 | 1.935923 | 1.958049 | null | null | null | null | null | 0.01464 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.541517319776149,0.0,-0.0182703285911407],[-2.313939822922451,3.9488114734254443,0.0014663602333076],[0.0,0.0,8.68284545]],"pbc":[true,true,true],"a":4.54155407,"b":4.57683643,"c":8.68284545,"alpha":89.98164316,"beta":90.23049... | null | null | null | null | [
0.004615735589237507,
0.021648893769167954,
-0.04846946860944602,
-0.01736462743725144,
0.1491996611291066,
0.04546649756845922,
0.04706130750073981,
-0.11808463236211605,
0.05270947250130589,
-0.1334348844896068,
0.1386780199635426,
-0.13053694961704942,
0.06910372380375866,
0.04617979723... | null | 1 | null | null | 1.189463 | 0.596364 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-91f1dc58bbf54438a99010f580dddb72 | Sb13 As1 | Sb13 As1 | P1 | 1 | 0.001186 | null | 1,064 | null | null | null | 1.04552 | 2.317652 | 1.272131 | 2.317652 | null | null | null | null | null | 0.035827 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.068318888483076,0.0,1.7657921460250614],[-0.0388112249964796,6.961429046352026,-0.9635191525771334],[0.0,0.0,10.3267484]],"pbc":[true,true,true],"a":6.32000918,"b":7.027899389999999,"c":10.3267484,"alpha":97.88002211999999,"b... | null | null | null | null | [
0.03846863858711476,
0.1468436548695963,
-0.06011332941397184,
0.10524740879198868,
0.24440954120878502,
-0.04197481115233879,
-0.025189095209328338,
-0.00692813215666827,
0.098879775903683,
-0.23315861265601254,
0.07941342720120424,
-0.1759159826593162,
0.0744063128240454,
0.0414767378853... | null | 1 | null | null | 1.786947 | 6.315104 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-15ecd105cebe47f4a6c9a2ed2a079898 | W2 Se2 S2 | W2 Se2 S2 | P-3m1 | 164 | 0.00213 | null | 1,064 | null | null | null | 0.000207 | 1.075131 | 1.075337 | 1.075337 | null | null | null | null | null | 0.02695 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2555121343928906,0.0,-0.0014782239847529],[-1.6277521631778602,2.819358631925313,0.0069275821284353],[0.0,0.0,16.61166367]],"pbc":[true,true,true],"a":3.25551247,"b":3.25551965,"c":16.61166367,"alpha":89.87807737,"beta":90.02... | null | null | null | null | [
-0.058946736640314155,
0.12326590214532678,
-0.0495832496373332,
0.1264989813640677,
0.1349860867313736,
-0.06798949849081012,
-0.09357089093349528,
-0.04241500405223445,
0.07259120000751561,
-0.07116429636682951,
-0.01795942950281615,
0.013304888649295013,
0.07268724282768912,
0.236536817... | null | 6 | null | null | 0.820055 | 0.055449 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-68c359fcc8874d7580bf9108cb4183b6 | W2 Se3 S1 | W2 Se3 S1 | P3m1 | 156 | 0.001624 | null | 1,064 | null | null | null | 0.000312 | 1.139035 | 1.138723 | 1.139035 | null | null | null | null | null | 0.001856 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.290455544908111,0.0,0.0074151322763461],[-1.6453806149068595,2.8497291311236923,-0.0060600909310729],[0.0,0.0,14.24140929]],"pbc":[true,true,true],"a":3.2904639,"b":3.29063371,"c":14.24140929,"alpha":90.10551701,"beta":89.870... | null | null | null | null | [
-0.029635886670074666,
0.09591087664445201,
-0.04660401302146866,
0.12122577463435924,
0.14819006313035873,
-0.04779490426047805,
-0.09135068679068968,
-0.04946680436861162,
0.08187861937701209,
-0.06654337532345582,
-0.016323379859119882,
-0.00815681963163136,
0.07549065268431902,
0.23637... | null | 6 | null | null | 0.776423 | 0.061509 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-4747091c80784178801a25ffbf4b1a7a | W2 Se3 S1 | W4 Se6 S2 | Cm | 8 | 0.001588 | null | 1,064 | null | null | null | 0.000228 | 1.056805 | 1.057033 | 1.057033 | null | null | null | null | null | 0.002397 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.28790663377272,0.0,-0.0298311634701517],[-1.6435065465630432,2.8474871769468724,0.0470999439216562],[0.0,0.0,18.6610662]],"pbc":[true,true,true],"a":3.28804196,"b":3.28808689,"c":18.6610662,"alpha":89.17924301,"beta":90.51983... | null | null | null | null | [
-0.03747810684040102,
0.10445988834829556,
-0.048580101471972365,
0.12261719005811716,
0.15007785641964244,
-0.05427161417904778,
-0.08241598119711045,
-0.040140460294395046,
0.08249283461524888,
-0.07669853779289555,
-0.012106962564513398,
-0.005234857752349738,
0.08546201640998148,
0.240... | null | 6 | null | null | 0.773502 | 0.068822 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-7c7cb9b7e1aa4b67993082299b80ca1f | W2 Se3 S1 | W2 Se3 S1 | P1 | 1 | 0.001593 | null | 1,064 | null | null | null | 0.001968 | 0.87767 | 0.875702 | 0.87767 | null | null | null | null | null | 0.002444 | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2829011759159896,0.0,-0.1999661848296735],[-1.6475999027215957,2.846749814025625,0.004144830942716],[0.0,0.0,25.98252276]],"pbc":[true,true,true],"a":3.28898565,"b":3.28916207,"c":25.98252276,"alpha":89.92779882000002,"beta":... | null | null | null | null | [
-0.03755293682273522,
0.10447091230001959,
-0.048585086878729984,
0.1228795683653398,
0.15012588477639174,
-0.05429818882064699,
-0.08225933831836897,
-0.04006056430868109,
0.0826270333087975,
-0.07671821424688806,
-0.012152075588501362,
-0.005401051848773532,
0.08533668594286299,
0.240817... | null | 6 | null | null | 0.773329 | 0.068445 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.