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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_3282207_La4Sn4 | La4 Sn4 | La4 Sn4 | Cmcm | 63 | 0.000037 | 2025-11-21 06:31:57 | 1,064 | 4.479955 | 3.502024 | 3.603539 | 0.977931 | 0.101515 | 0.876416 | 0.977931 | -41.213316 | 2.339209 | 2.474383 | 2.232777 | -42.181328 | 0.002656 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6330285424939985, -0.0004692133144729, -5.0654064166e-06], [0.0005007022270038, 6.095174700633056, -2.0540828703775134], [0.0001370435339108, -0.1366482135772596, 9.217971884860848]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6330285424939985, -0.00046921331447292004, -5.065406416592934e-06], [0.0005007022270038336, 6.095174700633056, -2.0540828703775134], [0.00013704353391076987, -0.13664821357725965, 9.217971884860848]], "pbc": [true, tr... | 2.34879 | 2.474383 | [
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0.02... | [
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0.023139... | 6 | 6 | 0.663229 | 3.515843 | 0.662198 | 3.516026 | mattergen | mattergen_base |
cd-251023-58c73ab80825482aa0013eac3f46bf76 | Hf5 C3 N2 | Hf10 C6 N4 | C2/m | 12 | -0.00021 | 2025-11-21 03:57:42 | 1,064 | 3.517414 | 2.42212 | 3.114514 | 1.095294 | 0.692394 | 0.4029 | 1.095294 | -107.630845 | 1.20337 | 1.571867 | 1.010591 | -107.540031 | 0.002639 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.175206808612246, 0.0, -0.7286317313906674], [1.3368303838861275, 5.2919116640803905, -1.4577177326596729], [0.0, 0.0, 7.28069664]], "pbc": [true, true, true], "a": 3.2577357900000004, "b": 5.64945887, "c": 7.28069664,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.175206808612246,0.0,-0.7286317313906674],[1.3368303838861275,5.2919116640803905,-1.4577177326596729],[0.0,0.0,7.28069664]],"pbc":[true,true,true],"a":3.2577357900000004,"b":5.64945887,"c":7.28069664,"alpha":104.95307393000002... | 1.261943 | 1.571867 | [
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0.2547... | 6 | 6 | 0.864946 | 2.252851 | 0.864704 | 2.232366 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3456208_Cu5S4 | Cu5 S4 | Cu10 S8 | Cm | 8 | 0.001309 | 2025-11-21 09:11:24 | 1,064 | 1.999844 | 1.755825 | 1.760775 | 0.244018 | 0.00495 | 0.239068 | 0.244018 | -36.721988 | 2.142142 | 3.225093 | 2.781246 | -38.558929 | 0.016792 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5912257362847027, -0.0021027147559163, 1.1090835522188232], [1.6538488244562557, 6.934196156152834, 1.026488444483322], [-0.015867767156537, 0.0141826361177941, 6.423043932661926]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5912257362847027, -0.00210271475591632, 1.1090835522188232], [1.6538488244562557, 6.934196156152834, 1.026488444483322], [-0.01586776715653699, 0.014182636117794113, 6.423043932661926]], "pbc": [true, true, true], "a"... | 2.71616 | 3.225093 | [
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0.00409... | 6 | 6 | 0.090265 | 0.099457 | 0.09022 | 0.099475 | mattergen | mattergen_base |
cd-251023-f1534fc1df5a403aa0fc7504621c9be3 | Tl1 Te2 Se1 | Tl1 Te2 Se1 | Pm | 6 | -0.000618 | 2025-11-21 05:48:05 | 1,064 | 4.292253 | 3.802561 | 3.555998 | 0.489692 | 0.246563 | 0.736255 | 0.736255 | -12.468073 | 3.488844 | 3.70591 | 1.251407 | -12.636866 | 0.025614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.58011925428598, 0.0, -0.0262051414850726], [-0.011270848518767, 4.306452023805453, -1.2378056684729126], [0.0, 0.0, 7.00225467]], "pbc": [true, true, true], "a": 4.58019422, "b": 4.48082793, "c": 7.00225467, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.58011925428598,0.0,-0.026205141485072574],[-0.011270848518766955,4.306452023805453,-1.2378056684729126],[0.0,0.0,7.00225467]],"pbc":[true,true,true],"a":4.58019422,"b":4.48082793,"c":7.00225467,"alpha":106.03621322,"beta":90.... | 2.815387 | 3.70591 | [
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0.0483011139... | 1 | 1 | 0.714291 | 1.379231 | 0.549978 | 1.370584 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3426216_Fe4Se8 | Fe4 Se8 | Fe4 Se8 | P-1 | 2 | 0.005018 | 2025-11-21 06:50:12 | 1,064 | 4.872507 | 4.955214 | 3.639189 | 0.082707 | 1.316025 | 1.233318 | 1.316025 | -64.427124 | 1.674313 | 2.077751 | 0.954828 | -65.202087 | 0.009165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.361760129897777, 0.0271011387668416, -1.531299403961266], [-0.4669986786546244, 5.704155480760714, -0.8075867555617235], [-0.0056425694397, -0.0150631981240764, 6.627124633784584]], "pbc": [true, true, true], "a": 6.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.361760129897777, 0.02710113876684164, -1.531299403961266], [-0.4669986786546244, 5.704155480760714, -0.8075867555617235], [-0.0056425694397000455, -0.015063198124076383, 6.627124633784584]], "pbc": [true, true, true],... | 1.568964 | 2.077751 | [
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0.1479... | 6 | 6 | 0.771194 | 0.433136 | 0.759275 | 0.425226 | mattergen | mattergen_base |
mtgn_987229_Ni6Sb6 | Ni6 Sb6 | Ni12 Sb12 | C2/m | 12 | 0.004543 | 2025-11-21 09:34:47 | 1,064 | 4.166722 | 4.164039 | 5.224832 | 0.002683 | 1.060794 | 1.058111 | 1.060794 | -60.225018 | 3.214649 | 3.768265 | 4.529026 | -61.982544 | 0.016866 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9035331327680116, 0.0147487805194678, 0.8556399706157317], [1.6530743731005777, 6.117709542013756, 1.6838732449987828], [0.0308420583848254, 0.1026232835126005, 9.182702468648966]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9035331327680116, 0.014748780519467765, 0.8556399706157317], [1.6530743731005777, 6.117709542013756, 1.6838732449987828], [0.030842058384825417, 0.10262328351260046, 9.182702468648966]], "pbc": [true, true, true], "a"... | 3.837313 | 4.529026 | [
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0.0779679438... | 6 | 6 | 1.021593 | 0.507044 | 1.013981 | 0.490334 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_761641_Mn2Te6 | Mn2 Te6 | Mn6 Te18 | R-3 | 148 | 0.007302 | 2025-11-21 05:59:24 | 1,064 | 3.870507 | 3.841523 | 4.707561 | 0.028984 | 0.866038 | 0.837054 | 0.866038 | -36.049613 | 3.946292 | 3.647876 | 4.228443 | -37.861095 | 0.047703 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9747758700282825, -0.002215505303283, 3.280901552750359], [2.0725269738296155, 5.589244624223899, 3.2972169525362127], [0.181952656760258, 0.1013751783469014, 6.7496277361361825]], "pbc": [true, true, true], "a": 6.81... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9747758700282825, -0.002215505303283042, 3.280901552750359], [2.0725269738296155, 5.589244624223899, 3.2972169525362127], [0.18195265676025799, 0.1013751783469014, 6.7496277361361825]], "pbc": [true, true, true], "a":... | 3.94087 | 4.228443 | [
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0.0937522477... | 6 | 6 | 2.4919 | 1.253525 | 2.346454 | 1.330862 | mattergen | mattergen_base |
mtgn_739365_La3Sb9 | La3 Sb9 | La3 Sb9 | P2/m | 10 | 0.003517 | 2025-11-21 05:16:31 | 1,064 | 4.699029 | 5.583582 | 4.412669 | 0.884553 | 1.170913 | 0.28636 | 1.170913 | -58.745559 | 3.913819 | 5.34826 | 4.089101 | -59.210442 | 0.040309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.398172360576845, 3.89958639422e-05, -0.0006124224755316], [-0.0001275994389368, 7.223928285231031, 0.2646156997331263], [0.0015257905260812, 0.3792087360302527, 11.54992670386214]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.398172360576845, 3.8995863942214645e-05, -0.0006124224755315943], [-0.00012759943893680045, 7.223928285231031, 0.26461569973312626], [0.0015257905260812358, 0.3792087360302527, 11.54992670386214]], "pbc": [true, true,... | 4.450393 | 5.34826 | [
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0.03... | 6 | 6 | 1.067622 | 3.276115 | 1.109912 | 3.41547 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251023-809856ece30341bfa3eabeb011984d5a | Ca1 N1 O3 F1 | Ca2 N2 O6 F2 | Amm2 | 38 | 0.006767 | 2025-11-21 08:28:12 | 1,064 | 1.81541 | 1.622129 | 1.891696 | 0.19328 | 0.269567 | 0.076287 | 0.269567 | -37.263478 | 0.003443 | 0.001757 | 0.003753 | -37.467331 | 0.01581 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.090680796704002, 0.0, -0.0024660036262], [-2.1291049989078115, 3.504216350212323, 0.000861796804924], [0.0, 0.0, 5.1230473]], "pbc": [true, true, true], "a": 4.09068154, "b": 4.10031963, "c": 5.1230473, "alpha": 89.98... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.090680796704002,0.0,-0.0024660036262000177],[-2.1291049989078115,3.504216350212323,0.0008617968049239921],[0.0,0.0,5.1230473]],"pbc":[true,true,true],"a":4.09068154,"b":4.10031963,"c":5.1230473,"alpha":89.98795769,"beta":90.0... | 0.002984 | 0.003753 | [
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-0.087... | 6 | 6 | 0.203305 | 0.098326 | 0.204963 | 0.099616 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_610371_Mn2S10 | Mn2 S10 | Mn2 S10 | P-1 | 2 | 0.008263 | 2025-11-21 10:52:28 | 1,064 | 2.538896 | 2.628283 | 3.000328 | 0.089387 | 0.372045 | 0.461432 | 0.461432 | -59.994617 | 1.090868 | 0.862712 | 1.210234 | -61.431267 | 0.060158 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5199456265366904, 0.0892701096811146, 0.1539960251174104], [0.3169895041394962, 8.974049662513565, 1.2770364967063397], [0.2579446844154124, -0.3115594331475703, 10.579443440616595]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4900716446228603, 0.09739642794228527, 0.15982805198779948], [0.3352022633939355, 9.137697933596307, 1.2263022956859575], [0.2680924690654328, -0.3986144038706875, 10.732133674279117]], "pbc": [true, true, true], "a":... | 1.054605 | 1.210234 | [
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0.0159... | 6 | 6 | 0.75622 | 0.064619 | 0.808272 | 0.051064 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_1049249_V1Cr7 | V1 Cr7 | V2 Cr14 | Cmmm | 65 | 0.000046 | 2025-11-21 10:29:46 | 1,064 | 6.281653 | 5.559227 | 5.322345 | 0.722427 | 0.236882 | 0.959308 | 0.959308 | -75.539615 | 3.734256 | 5.242843 | 5.372444 | -76.764069 | 0.000139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.053183658758619, 0.0094629493121866, -0.0101997344094298], [-0.0149970824389312, 4.684646040748516, -1.6597986245946426], [0.0125617210099265, 0.0030488190897697, 4.969967103587497]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.053183658758619, 0.009462949312186584, -0.010199734409429768], [-0.014997082438931216, 4.684646040748516, -1.6597986245946426], [0.012561721009926535, 0.0030488190897696517, 4.969967103587497]], "pbc": [true, true, tr... | 4.783181 | 5.372444 | [
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-0.2466662... | 6 | 6 | 0.855746 | 2.792435 | 0.855763 | 2.792447 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-9c890a35e35048ef86ffdce77af1c72e | Na2 B2 Se4 | Na4 B4 Se8 | I2_12_12_1 | 24 | 0.002502 | 2025-11-21 10:43:03 | 1,064 | 2.185856 | 2.246171 | 2.371031 | 0.060314 | 0.12486 | 0.185175 | 0.185175 | -33.951912 | 0.012947 | 0.013512 | 0.016955 | -34.006763 | 0.008756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.138706029212385, 0.0, 1.223277521773509], [-1.4272371911601751, 6.890237534959727, -2.7679081627111675], [0.0, 0.0, 7.51639134]], "pbc": [true, true, true], "a": 4.31570336, "b": 7.56132891, "c": 7.51639134, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.138706029212385,0.0,1.223277521773509],[-1.4272371911601751,6.890237534959727,-2.7679081627111675],[0.0,0.0,7.51639134]],"pbc":[true,true,true],"a":4.31570336,"b":7.56132891,"c":7.51639134,"alpha":111.47289745,"beta":73.53389... | 0.014471 | 0.016955 | [
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-0.035192... | 6 | 6 | 0.169141 | 0.093792 | 0.168207 | 0.0949 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-b1c1f17826fa4ff98eb513ff1da5e63b | Cs2 K1 B1 Se3 | Cs2 K1 B1 Se3 | P1 | 1 | -0.002201 | 2025-11-21 10:39:19 | 1,064 | 1.861832 | 2.114115 | 2.081557 | 0.252283 | 0.032557 | 0.219725 | 0.252283 | -26.458317 | 0.004404 | 0.009035 | 0.009008 | -26.466011 | 0.023268 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.664080439241151, 0.0, -1.463810856269905], [-1.336375520387084, 7.46804578006459, -3.3200988851829027], [0.0, 0.0, 8.12645709]], "pbc": [true, true, true], "a": 4.88839325, "b": 8.281344329999998, "c": 8.12645709, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.664080439241151,0.0,-1.463810856269905],[-1.336375520387084,7.46804578006459,-3.3200988851829027],[0.0,0.0,8.12645709]],"pbc":[true,true,true],"a":4.88839325,"b":8.281344329999998,"c":8.12645709,"alpha":113.63526908999998,"be... | 0.007482 | 0.009035 | [
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-0.0... | 1 | 1 | 0.250042 | 0.02754 | 0.25077 | 0.027454 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1060358_Sb4As8 | Sb4 As8 | Sb8 As16 | Cm | 8 | 0.001151 | 2025-11-21 10:15:18 | 1,064 | 7.575988 | 6.363023 | 6.210189 | 1.212964 | 0.152834 | 1.365798 | 1.365798 | -53.38105 | 2.703496 | 3.283148 | 2.423396 | -53.492901 | 0.040629 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.857482839473222, 0.0060812026979908, 0.8495510052578205], [2.133531103325149, 9.060803972484287, -0.5467011892391913], [0.0397507483600001, -0.009875789629059, 8.977354854005245]], "pbc": [true, true, true], "a": 3.94... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.857482839473222, 0.00608120269799085, 0.8495510052578205], [2.133531103325149, 9.060803972484287, -0.5467011892391913], [0.039750748360000115, -0.009875789629058987, 8.977354854005245]], "pbc": [true, true, true], "a"... | 2.803347 | 3.283148 | [
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0.078264350... | 6 | 6 | 0.270765 | 1.667248 | 0.275977 | 1.697897 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-501cf343d4e143e1aa613a909bf13647 | K3 Sn2 Te4 | K3 Sn2 Te4 | P2/m | 10 | 0.002627 | 2025-11-21 10:45:40 | 1,064 | 2.909985 | 3.072275 | 2.737742 | 0.162291 | 0.334534 | 0.172243 | 0.334534 | -29.253024 | 0.20763 | 0.217428 | 0.712832 | -30.015295 | 0.013108 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5936118068468215, 0.0, -0.0180196198793749], [0.0079283750716907, 7.934455727960177, -2.299758058445435], [0.0, 0.0, 10.23577564]], "pbc": [true, true, true], "a": 4.59364715, "b": 8.26102522, "c": 10.23577564, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.5936118068468215,0.0,-0.018019619879374876],[0.007928375071690665,7.934455727960177,-2.299758058445435],[0.0,0.0,10.23577564]],"pbc":[true,true,true],"a":4.59364715,"b":8.26102522,"c":10.23577564,"alpha":106.16393073000002,"b... | 0.379297 | 0.712832 | [
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0.0479688... | 1 | 1 | 0.423067 | 0.246279 | 0.415478 | 0.245956 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-179680270d17421284274b8bc622c3c1 | K2 Na2 Hg2 Te4 | K2 Na2 Hg2 Te4 | Pm | 6 | -0.0002 | 2025-11-21 10:48:49 | 1,064 | 2.879488 | 3.530199 | 2.607653 | 0.650711 | 0.922546 | 0.271835 | 0.922546 | -24.454581 | 0.908599 | 0.181406 | 0.104673 | -24.909798 | 0.044674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.725900986894096, 0.0, -0.0060347998172035], [-0.0081074425593725, 8.215033100312167, 0.3655756351471041], [0.0, 0.0, 9.48710764]], "pbc": [true, true, true], "a": 4.72590484, "b": 8.22316728, "c": 9.48710764, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.725900986894096,0.0,-0.006034799817203506],[-0.008107442559372543,8.215033100312167,0.36557563514710406],[0.0,0.0,9.48710764]],"pbc":[true,true,true],"a":4.72590484,"b":8.22316728,"c":9.48710764,"alpha":87.45197367,"beta":90.... | 0.398226 | 0.908599 | [
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0.0231368... | 1 | 1 | 0.839839 | 0.210465 | 0.868931 | 0.221991 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-366940cd62574ccfbc9d9a28e95fec0e | Cs3 K1 Te2 S5 | Cs3 K1 Te2 S5 | P1 | 1 | 0.002343 | 2025-11-21 10:40:34 | 1,064 | 3.94098 | 2.245655 | 2.149211 | 1.695325 | 0.096444 | 1.791769 | 1.791769 | -38.766423 | 1.155994 | 0.038274 | 0.048041 | -38.966179 | 0.041364 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.298621836436054, 0.0, -0.4025341961853932], [-0.4465915857162093, 7.657636114711563, 0.5556935029382611], [0.0, 0.0, 10.95998387]], "pbc": [true, true, true], "a": 5.31389002, "b": 7.690749649999999, "c": 10.95998387,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.298621836436054,0.0,-0.4025341961853932],[-0.4465915857162093,7.657636114711563,0.5556935029382611],[0.0,0.0,10.95998387]],"pbc":[true,true,true],"a":5.31389002,"b":7.690749649999999,"c":10.95998387,"alpha":85.85649475,"beta"... | 0.414103 | 1.155994 | [
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-0.... | 6 | 6 | 0.252081 | 0.093054 | 0.247633 | 0.094656 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1068855_Nb2Bi2 | Nb2 Bi2 | Nb2 Bi2 | P4/nmm | 129 | -0.002685 | 2025-11-21 10:27:26 | 1,064 | 5.596107 | 5.596465 | 4.29925 | 0.000358 | 1.297215 | 1.296857 | 1.297215 | -28.164999 | 2.766173 | 2.766916 | 0.882921 | -27.941101 | 0.025094 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5372901543816417, -0.004410285953128, 0.0014377001525701], [0.0049925786666441, 3.5371549961868345, 0.0046004820690237], [-0.0017338345155506, -0.0090093626375178, 8.187225287103606]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5372901543816417, -0.004410285953127965, 0.0014377001525700721], [0.0049925786666440725, 3.5371549961868345, 0.004600482069023667], [-0.0017338345155506229, -0.00900936263751783, 8.187225287103606]], "pbc": [true, tru... | 2.13867 | 2.766916 | [
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0.009760871... | 6 | 6 | 0.538056 | 3.090849 | 0.558714 | 2.946517 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-80b6dc55e6ef41e4894495edd14eba12 | K5 As6 | K5 As6 | P-62m | 189 | -0.001329 | 2025-11-23 01:38:51 | 1,064 | 2.217101 | 2.184626 | 2.174456 | 0.032475 | 0.01017 | 0.042645 | 0.042645 | -37.450799 | 0.223693 | 0.129587 | 0.130998 | -38.217484 | 0.019308 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9927386896439936, 0.0, 0.0019380447542616], [0.0044138130525336, 8.789570497394665, -5.075519747867057], [0.0, 0.0, 10.12773118]], "pbc": [true, true, true], "a": 3.9927391599999997, "b": 10.1497522, "c": 10.12773118,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9927386896439936,0.0,0.0019380447542615992],[0.004413813052533582,8.789570497394665,-5.075519747867057],[0.0,0.0,10.12773118]],"pbc":[true,true,true],"a":3.9927391599999997,"b":10.1497522,"c":10.12773118,"alpha":120.0041956,"... | 0.161426 | 0.223693 | [
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cd-251023-0d52ce720b63470fac412eb40061dfcc | Rb6 B2 Se6 | Rb6 B2 Se6 | P2_1 | 4 | 0.002124 | 2025-11-23 07:02:47 | 1,064 | 2.083958 | 2.130752 | 2.12831 | 0.046794 | 0.002442 | 0.044352 | 0.046794 | -52.118347 | 0.008925 | 0.010137 | 0.010196 | -52.201218 | 0.031309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.897813237505088, 0.0, 0.000669542884877], [-0.0064218946757471, 7.30437367769115, 0.1756935386071122], [0.0, 0.0, 9.75418198]], "pbc": [true, true, true], "a": 6.89781327, "b": 7.306489190000001, "c": 9.75418198, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.897813237505088,0.0,0.0006695428848770454],[-0.006421894675747081,7.30437367769115,0.17569353860711218],[0.0,0.0,9.75418198]],"pbc":[true,true,true],"a":6.89781327,"b":7.306489190000001,"c":9.75418198,"alpha":88.62211955,"bet... | 0.009753 | 0.010196 | [
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cd-251023-3a5ff7fe3146461b9e4b051081a49eb5 | Cs5 Bi1 Se4 | Cs5 Bi1 Se4 | P1 | 1 | 0.001305 | 2025-11-23 02:14:04 | 1,064 | 2.221132 | 2.382181 | 2.314366 | 0.161049 | 0.067815 | 0.093234 | 0.161049 | -31.613978 | 0.020643 | 0.026153 | 0.022101 | -31.89242 | 0.080899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.713885643795765, 0.0, -1.7477421413928922], [4.368996820248876, 7.0528306395865705, 1.5336954951476245], [0.0, 0.0, 8.41531771]], "pbc": [true, true, true], "a": 8.88742964, "b": 8.43698851, "c": 8.41531771, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.713885643795765,0.0,-1.7477421413928922],[4.368996820248876,7.0528306395865705,1.5336954951476245],[0.0,0.0,8.41531771]],"pbc":[true,true,true],"a":8.88742964,"b":8.43698851,"c":8.41531771,"alpha":79.52640682,"beta":101.34131... | 0.022965 | 0.026153 | [
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cd-251023-1a8468340b8c432d9cda98b438440a8f | Rb2 Sn2 | Rb2 Sn2 | P3m1 | 156 | 0.014159 | 2025-11-22 21:36:53 | 1,064 | 2.982857 | 3.043781 | 2.127169 | 0.060924 | 0.916612 | 0.855688 | 0.916612 | -10.105549 | 1.51365 | 1.487919 | 0.85273 | -10.738014 | 0.016086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.83354025097341, 0.0, -0.0234655223611528], [-2.465953639649788, 4.137083148645233, -0.0208508696144466], [0.0, 0.0, 10.44406563]], "pbc": [true, true, true], "a": 4.83359721, "b": 4.816307620000001, "c": 10.44406563, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.83354025097341,0.0,-0.02346552236115282],[-2.465953639649788,4.137083148645233,-0.020850869614446602],[0.0,0.0,10.44406563]],"pbc":[true,true,true],"a":4.83359721,"b":4.816307620000001,"c":10.44406563,"alpha":90.24804698,"bet... | 1.284766 | 1.51365 | [
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cd-251023-aa6f04a00b2d41a197130cbe3feccc52 | Rb3 As2 Pb2 | Rb6 As4 Pb4 | C2/m | 12 | -0.001168 | 2025-11-23 02:36:42 | 1,064 | 2.704061 | 2.293143 | 2.759591 | 0.410918 | 0.466449 | 0.05553 | 0.466449 | -21.164182 | 1.21887 | 0.932847 | 0.946173 | -21.930119 | 0.03057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417975562555637, 0.0, 0.0011414075579629], [-2.2109697106699007, 6.144606953495616, -3.8703027005979695], [0.0, 0.0, 10.54516967]], "pbc": [true, true, true], "a": 4.41797571, "b": 7.59103581, "c": 10.54516967, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.417975562555637,0.0,0.0011414075579628867],[-2.2109697106699007,6.144606953495616,-3.8703027005979695],[0.0,0.0,10.54516967]],"pbc":[true,true,true],"a":4.41797571,"b":7.59103581,"c":10.54516967,"alpha":120.65395370999998,"be... | 1.03263 | 1.21887 | [
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cd-251023-82c3179067c644708b62108c3ed02bb6 | Zn2 Sb2 | Zn4 Sb4 | Cmc2_1 | 36 | 0.00001 | 2025-11-23 02:14:52 | 1,064 | 2.475547 | 3.169371 | 3.820573 | 0.693824 | 0.651202 | 1.345026 | 1.345026 | -10.458299 | 1.792493 | 0.491233 | 2.776324 | -10.745723 | 0.001169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2521282954725392, 0.0, 0.001899154864728], [-1.623919512280614, 4.278898016479866, -0.0015802115660961], [0.0, 0.0, 7.6960204]], "pbc": [true, true, true], "a": 3.25212885, "b": 4.57668934, "c": 7.6960204, "alpha": 90... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2521282954725392,0.0,0.0018991548647279627],[-1.623919512280614,4.278898016479866,-0.0015802115660960713],[0.0,0.0,7.6960204]],"pbc":[true,true,true],"a":3.25212885,"b":4.57668934,"c":7.6960204,"alpha":90.01978274,"beta":89.9... | 1.686684 | 2.776324 | [
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cd-251023-3ad3bb8b155f41dbb84f01315e319922 | Cs2 Ga1 Ge3 Te8 | Cs2 Ga1 Ge3 Te8 | P2 | 3 | -0.002382 | 2025-11-23 01:33:00 | 1,064 | 3.62505 | 2.95499 | 2.953899 | 0.670061 | 0.001091 | 0.671151 | 0.671151 | -48.570755 | 0.686142 | 0.920578 | 0.899066 | -49.561871 | 0.037984 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.717148140771787, 0.0, 0.0041778246059578], [-0.1177905094739666, 9.130362745543326, -0.0081982314466187], [0.0, 0.0, 9.12060374]], "pbc": [true, true, true], "a": 6.71714944, "b": 9.1311262, "c": 9.12060374, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.717148140771787,0.0,0.004177824605957823],[-0.11779050947396662,9.130362745543326,-0.008198231446618715],[0.0,0.0,9.12060374]],"pbc":[true,true,true],"a":6.71714944,"b":9.1311262,"c":9.12060374,"alpha":90.05144208,"beta":89.9... | 0.835262 | 0.920578 | [
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cd-251023-0dcf82a2d3fb4433ad55e3b17f3c416a | Rb4 In4 Te6 | Rb8 In8 Te12 | C2/m | 12 | 0.000002 | 2025-11-23 03:58:09 | 1,064 | 2.973811 | 2.962354 | 3.07123 | 0.011457 | 0.108876 | 0.097419 | 0.108876 | -43.064315 | 0.072466 | 0.056931 | 0.217144 | -43.625469 | 0.0132 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.783979813105734, 0.0, 2.036717952572156], [3.891966974359151, 6.964017480607766, 1.0181371689470586], [0.0, 0.0, 10.64325887]], "pbc": [true, true, true], "a": 8.0460277, "b": 8.04248405, "c": 10.64325887, "alpha": 82... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.783979813105734,0.0,2.036717952572156],[3.891966974359151,6.964017480607766,1.0181371689470586],[0.0,0.0,10.64325887]],"pbc":[true,true,true],"a":8.0460277,"b":8.04248405,"c":10.64325887,"alpha":82.72713354,"beta":75.33699447... | 0.115514 | 0.217144 | [
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cd-251023-fb012062f7fd4f2bafbff6bed1699287 | Cs4 Hg2 Te4 | Cs8 Hg4 Te8 | C2/m | 12 | -0.000112 | 2025-11-22 21:23:17 | 1,064 | 2.641393 | 2.630187 | 2.830366 | 0.011206 | 0.200179 | 0.188973 | 0.200179 | -24.324786 | 0.049576 | 0.051802 | 0.045524 | -24.770269 | 0.01998 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.812956009525344, 0.0, 3.7578272095296663], [5.204657010348857, 7.2388936439013225, 3.749366480852367], [0.0, 0.0, 7.67793768]], "pbc": [true, true, true], "a": 9.58068155, "b": 9.67201038, "c": 7.67793768, "alpha": 67... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.812956009525344,0.0,3.7578272095296663],[5.204657010348857,7.2388936439013225,3.749366480852367],[0.0,0.0,7.67793768]],"pbc":[true,true,true],"a":9.58068155,"b":9.67201038,"c":7.67793768,"alpha":67.19157074,"beta":66.90669499... | 0.048968 | 0.051802 | [
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cd-251023-ae306bc1aa444d0ca6f4c077e1540382 | K4 Sb8 | K4 Sb8 | Imma | 74 | -0.002886 | 2025-11-23 10:04:24 | 1,064 | 2.776389 | 2.318797 | 2.400344 | 0.457593 | 0.081547 | 0.376045 | 0.457593 | -39.777683 | 0.914515 | 1.077412 | 1.14619 | -41.095837 | 0.037346 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.666265045857369, 0.0, -0.1090245728884994], [-0.0028065656414007, 8.436231051751703, -0.0062987288281521], [0.0, 0.0, 11.35564376]], "pbc": [true, true, true], "a": 4.66753852, "b": 8.43623387, "c": 11.35564376, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.666265045857369,0.0,-0.1090245728884994],[-0.0028065656414007372,8.436231051751703,-0.006298728828152086],[0.0,0.0,11.35564376]],"pbc":[true,true,true],"a":4.66753852,"b":8.43623387,"c":11.35564376,"alpha":90.04277864,"beta":... | 1.046039 | 1.14619 | [
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cd-251023-12d005e308514e879e0b311952fe29bd | Rb2 Tl1 As1 | Rb4 Tl2 As2 | Amm2 | 38 | 0.00243 | 2025-11-23 09:33:58 | 1,064 | 4.826225 | 2.30524 | 2.586031 | 2.520985 | 0.280791 | 2.240194 | 2.520985 | -9.825998 | 2.476055 | 0.368552 | 0.648503 | -10.099762 | 0.014165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.589406804267287, 0.0, 0.0032144816094823], [-0.0022999241818345, 4.970722620950262, -1.9230104345046248], [0.0, 0.0, 7.05255065]], "pbc": [true, true, true], "a": 4.58940793, "b": 5.32973337, "c": 7.05255065, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.589406804267287,0.0,0.003214481609482317],[-0.0022999241818345054,4.970722620950262,-1.9230104345046248],[0.0,0.0,7.05255065]],"pbc":[true,true,true],"a":4.58940793,"b":5.32973337,"c":7.05255065,"alpha":111.14982631999999,"be... | 1.16437 | 2.476055 | [
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cd-251023-7b2944cc29d540dca7af48425a97876f | Rb7 Sb8 | Rb7 Sb8 | P1 | 1 | -0.000271 | 2025-11-23 06:08:17 | 1,064 | 2.825027 | 2.698361 | 2.586283 | 0.126666 | 0.112078 | 0.238744 | 0.238744 | -44.433223 | 1.136343 | 0.935068 | 0.652732 | -45.60146 | 0.021042 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.228296874013261, 0.0, 1.864867001838996], [-2.7672458251561465, 6.961071174062508, -0.1672107250539019], [0.0, 0.0, 13.62817062]], "pbc": [true, true, true], "a": 7.46498524, "b": 7.4928045999999995, "c": 13.62817062,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.228296874013261,0.0,1.864867001838996],[-2.7672458251561465,6.961071174062508,-0.1672107250539019],[0.0,0.0,13.62817062]],"pbc":[true,true,true],"a":7.46498524,"b":7.4928045999999995,"c":13.62817062,"alpha":91.27872869,"beta"... | 0.908048 | 1.136343 | [
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cd-251023-0c821f22e5d64ea0aa07f0e444c85db6 | K4 Ge1 Te4 | K4 Ge1 Te4 | P-43m | 215 | 0.001237 | 2025-11-23 09:37:37 | 1,064 | 2.509533 | 2.51281 | 2.513484 | 0.003277 | 0.000674 | 0.003951 | 0.003951 | -27.858944 | 0.310416 | 0.310509 | 0.310167 | -28.847691 | 0.014256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.191995221586684, 0.0, -0.0614467226851723], [-0.0716776690990633, 7.214293284240856, -0.1465942036288835], [0.0, 0.0, 7.20270878]], "pbc": [true, true, true], "a": 7.19225771, "b": 7.2161385199999994, "c": 7.20270878,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.191995221586684,0.0,-0.06144672268517229],[-0.07167766909906331,7.214293284240856,-0.14659420362888348],[0.0,0.0,7.20270878]],"pbc":[true,true,true],"a":7.19225771,"b":7.2161385199999994,"c":7.20270878,"alpha":91.164030729999... | 0.310364 | 0.310509 | [
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cd-251023-1bc617271bc04712b71fff54ddb4e109 | Rb6 In2 Sb4 | Rb6 In2 Sb4 | Pccm | 49 | 0.000545 | 2025-11-23 07:34:24 | 1,064 | 3.474967 | 3.227805 | 3.017009 | 0.247162 | 0.210796 | 0.457958 | 0.457958 | -32.174516 | 0.574452 | 0.999363 | 0.615908 | -32.60725 | 0.00892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.621638861054442, 0.0, 0.0312705021995205], [0.0022042336479523, 8.967223045501278, 0.0330767184385774], [0.0, 0.0, 8.01015529]], "pbc": [true, true, true], "a": 7.62170301, "b": 8.967284320000001, "c": 8.01015529, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.621638861054442,0.0,0.031270502199520524],[0.002204233647952322,8.967223045501278,0.03307671843857743],[0.0,0.0,8.01015529]],"pbc":[true,true,true],"a":7.62170301,"b":8.967284320000001,"c":8.01015529,"alpha":89.78865835,"beta... | 0.729908 | 0.999363 | [
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cd-251023-0802a97bf6584c8da006ffbd35ecfe4f | Rb2 Sb2 Te4 | Rb2 Sb2 Te4 | P2/c | 13 | -0.000823 | 2025-11-23 01:02:59 | 1,064 | 4.463927 | 4.558974 | 3.65447 | 0.095047 | 0.904504 | 0.809457 | 0.904504 | -26.702295 | 0.348057 | 0.326258 | 0.182078 | -26.904221 | 0.0274 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.893070643248182, 0.0, 0.0061355416701774], [-0.0676379167383106, 7.56960223660813, 2.4879282287031317], [0.0, 0.0, 8.89540817]], "pbc": [true, true, true], "a": 4.89307449, "b": 7.96826454, "c": 8.89540817, "alpha": 7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.893070643248182,0.0,0.0061355416701774105],[-0.06763791673831059,7.56960223660813,2.4879282287031317],[0.0,0.0,8.89540817]],"pbc":[true,true,true],"a":4.89307449,"b":7.96826454,"c":8.89540817,"alpha":71.80635062,"beta":89.928... | 0.285464 | 0.348057 | [
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cd-251023-f1f1a829dd594f1aa64fe9b4523b0401 | In6 Te8 | In6 Te8 | I-42m | 121 | -0.000499 | 2025-11-23 00:13:36 | 1,064 | 3.097138 | 3.096634 | 2.639571 | 0.000504 | 0.457062 | 0.457566 | 0.457566 | -44.162577 | 0.227952 | 0.227683 | 0.354736 | -45.96402 | 0.006628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.372344521088847, 0.0, 0.0036035686274443], [8.7505717129e-05, 6.36672802518912, -0.0036638411312682], [0.0, 0.0, 12.6569436]], "pbc": [true, true, true], "a": 6.37234554, "b": 6.36672908, "c": 12.6569436, "alpha": 90.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.372344521088847,0.0,0.0036035686274443297],[0.0000875057171290337,6.36672802518912,-0.003663841131268186],[0.0,0.0,12.6569436]],"pbc":[true,true,true],"a":6.37234554,"b":6.36672908,"c":12.6569436,"alpha":90.03297182,"beta":89... | 0.270124 | 0.354736 | [
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cd-251023-d33a898fb9b242d48c9447ca7bdc3cd9 | K4 Hg1 As2 | K8 Hg2 As4 | C2/m | 12 | 0.001644 | 2025-11-23 05:23:58 | 1,064 | 3.599797 | 3.204059 | 3.237687 | 0.395738 | 0.033628 | 0.362111 | 0.395738 | -16.337851 | 0.313754 | 0.399743 | 0.295829 | -17.057974 | 0.021753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.311307092806109, 0.0, 1.3746441399778435], [-2.0859406403343153, 5.930938541416294, -1.4142645905003965], [0.0, 0.0, 6.88797318]], "pbc": [true, true, true], "a": 6.4592757899999995, "b": 6.444169819999999, "c": 6.887... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.311307092806109,0.0,1.3746441399778435],[-2.0859406403343153,5.930938541416294,-1.4142645905003965],[0.0,0.0,6.88797318]],"pbc":[true,true,true],"a":6.4592757899999995,"b":6.444169819999999,"c":6.88797318,"alpha":102.67756499... | 0.336442 | 0.399743 | [
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cd-251023-e68211839d244d3a830f8c2246ed21a7 | Rb6 P2 Se10 | Rb6 P2 Se10 | Cm | 8 | 0.000407 | 2025-11-22 21:50:37 | 1,064 | 2.376417 | 2.238186 | 2.333075 | 0.13823 | 0.094889 | 0.043341 | 0.13823 | -65.246706 | 0.01599 | 0.016643 | 0.042905 | -65.174141 | 0.025998 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.32555011932439, 0.0, 0.0244121979372908], [-2.5057791149418764, 8.116074767421596, -0.0031598216387793], [0.0, 0.0, 9.95260584]], "pbc": [true, true, true], "a": 8.32558591, "b": 8.494092569999998, "c": 9.95260584, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.32555011932439,0.0,0.02441219793729079],[-2.5057791149418764,8.116074767421596,-0.0031598216387793477],[0.0,0.0,9.95260584]],"pbc":[true,true,true],"a":8.32558591,"b":8.494092569999998,"c":9.95260584,"alpha":90.02131416,"beta... | 0.025179 | 0.042905 | [
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cd-251023-abe4eb3f4ed34ceb8a1e15bfcb641b73 | Cs6 P2 Se10 | Cs3 P1 Se5 | P1 | 1 | 0.001359 | 2025-11-23 06:51:37 | 1,064 | 2.310134 | 2.304388 | 2.223673 | 0.005746 | 0.080715 | 0.086461 | 0.086461 | -65.242518 | 0.014783 | 0.022435 | 0.017898 | -64.819229 | 0.078785 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.598121566636008, 0.0, -0.9118951688641362], [-1.0206710103990246, 8.872511224909614, 0.719823254798218], [0.0, 0.0, 9.67734973]], "pbc": [true, true, true], "a": 8.646343, "b": 8.95998718, "c": 9.67734973, "alpha": 85... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.598121566636008,0.0,-0.9118951688641362],[-1.0206710103990246,8.872511224909614,0.719823254798218],[0.0,0.0,9.67734973]],"pbc":[true,true,true],"a":8.646343,"b":8.95998718,"c":9.67734973,"alpha":85.39203266999999,"beta":96.05... | 0.018372 | 0.022435 | [
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cd-251023-20ffaa032c3643c7b01673aa79301eb2 | Rb2 Sn1 As1 | Rb4 Sn2 As2 | Imm2 | 44 | 0.00398 | 2025-11-23 04:57:58 | 1,064 | 3.289856 | 2.830793 | 2.692918 | 0.459063 | 0.137875 | 0.596938 | 0.596938 | -11.649438 | 0.356444 | 0.313993 | 0.276782 | -11.915683 | 0.015104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.019840622865636, 0.0, 1.315530087935366], [1.3204535144288192, 6.017767929762874, 2.8359971122176013], [0.0, 0.0, 6.77567188]], "pbc": [true, true, true], "a": 4.22962623, "b": 6.782330570000001, "c": 6.77567188, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.019840622865636,0.0,1.315530087935366],[1.3204535144288192,6.017767929762874,2.8359971122176013],[0.0,0.0,6.77567188]],"pbc":[true,true,true],"a":4.22962623,"b":6.782330570000001,"c":6.77567188,"alpha":65.28247582,"beta":71.8... | 0.31574 | 0.356444 | [
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cd-251023-c951bfa41f684380bc90f89e1df3d2b4 | K4 P2 Se6 | K4 P2 Se6 | P1 | 1 | 0.00579 | 2025-11-23 08:19:00 | 1,064 | 2.424794 | 2.428796 | 2.382877 | 0.004003 | 0.045919 | 0.041916 | 0.045919 | -45.119958 | 0.033529 | 0.018734 | 0.022452 | -45.317833 | 0.036305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.232194273913591, 0.0, 2.6241242965913996], [2.4991470971330307, 6.787496425168613, 2.9185408174380703], [0.0, 0.0, 9.57033118]], "pbc": [true, true, true], "a": 6.76212051, "b": 7.7995977100000005, "c": 9.57033118, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.232194273913591,0.0,2.6241242965913996],[2.4991470971330307,6.787496425168613,2.9185408174380703],[0.0,0.0,9.57033118]],"pbc":[true,true,true],"a":6.76212051,"b":7.7995977100000005,"c":9.57033118,"alpha":68.02566719000001,"be... | 0.024905 | 0.033529 | [
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0.007897... | 1 | 1 | 0.279889 | 0.064722 | 0.284387 | 0.065861 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-7efb9f8e8d7640e6ab769215fabf94ba | Cs2 Ge4 Te8 | Cs2 Ge4 Te8 | I4/m | 87 | -0.00301 | 2025-11-22 21:41:55 | 1,064 | 3.779162 | 2.861401 | 2.864311 | 0.917761 | 0.00291 | 0.914851 | 0.917761 | -49.373834 | 1.333179 | 0.831935 | 0.832452 | -50.464687 | 0.045904 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.704770481908047, 0.0, 0.0010868636826638], [-0.0229871516882545, 9.098559547676501, 0.0023915361723423], [0.0, 0.0, 9.11257739]], "pbc": [true, true, true], "a": 6.70477057, "b": 9.098588900000001, "c": 9.11257739, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.704770481908047,0.0,0.0010868636826638152],[-0.022987151688254506,9.098559547676501,0.0023915361723423406],[0.0,0.0,9.11257739]],"pbc":[true,true,true],"a":6.70477057,"b":9.098588900000001,"c":9.11257739,"alpha":89.98493998,"... | 0.999189 | 1.333179 | [
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cd-251023-9f9ec7b374b54aadb16739d13c3aab85 | Cs2 As1 P1 Se5 | Cs2 As1 P1 Se5 | P1 | 1 | 0.000089 | 2025-11-23 06:35:03 | 1,064 | 2.61272 | 2.206986 | 2.510164 | 0.405734 | 0.303178 | 0.102556 | 0.405734 | -34.737085 | 0.03326 | 0.013706 | 0.028683 | -34.644329 | 0.023969 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.88275779634536, 0.0, 0.1401058306227315], [-0.09992527462196, 6.443152363317047, -4.242382096690239], [0.0, 0.0, 8.17869921]], "pbc": [true, true, true], "a": 6.88418365, "b": 7.71505044, "c": 8.17869921, "alpha": 123... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.88275779634536,0.0,0.14010583062273146],[-0.09992527462196005,6.443152363317047,-4.242382096690239],[0.0,0.0,8.17869921]],"pbc":[true,true,true],"a":6.88418365,"b":7.71505044,"c":8.17869921,"alpha":123.35904903,"beta":88.8338... | 0.025217 | 0.03326 | [
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cd-251023-04b83e40c9a0462b98c968714540795c | Cs4 Hg2 Se4 | Cs8 Hg4 Se8 | Ibam | 72 | 0.002752 | 2025-11-22 21:23:54 | 1,064 | 2.63555 | 2.490796 | 2.524431 | 0.144754 | 0.033635 | 0.111118 | 0.144754 | -26.420315 | 0.037715 | 0.048639 | 0.045317 | -26.758011 | 0.011674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.716558502993811, 0.0, -2.9604650582158043], [-1.484225464837846, 6.829350670460503, -3.2741629349741763], [0.0, 0.0, 9.07686859]], "pbc": [true, true, true], "a": 7.340062090000001, "b": 7.71771331, "c": 9.07686859, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.716558502993811,0.0,-2.9604650582158043],[-1.484225464837846,6.829350670460503,-3.2741629349741763],[0.0,0.0,9.07686859]],"pbc":[true,true,true],"a":7.340062090000001,"b":7.71771331,"c":9.07686859,"alpha":115.10256933999999,"... | 0.04389 | 0.048639 | [
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cd-251023-83564b0e7436449a81aa80cdbbc00908 | Na2 Se6 | Na1 Se3 | P1 | 1 | -0.000277 | 2025-11-22 23:49:25 | 1,064 | 2.947314 | 3.16525 | 2.922528 | 0.217936 | 0.242722 | 0.024786 | 0.242722 | -26.63266 | 0.343601 | 0.275697 | 0.313958 | -26.524464 | 0.006163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.342219158372559, 0.0, -0.1051849524973648], [-0.7291259706822661, 6.175800742005219, -0.2504663311911491], [0.0, 0.0, 8.63064825]], "pbc": [true, true, true], "a": 4.343492960000001, "b": 6.223734639999999, "c": 8.630... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.342219158372559,0.0,-0.10518495249736483],[-0.7291259706822661,6.175800742005219,-0.2504663311911491],[0.0,0.0,8.63064825]],"pbc":[true,true,true],"a":4.343492960000001,"b":6.223734639999999,"c":8.63064825,"alpha":92.30641905... | 0.311085 | 0.343601 | [
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cd-251023-72cc3804d44e405693a06743dad91447 | Rb5 Ge2 Te5 | Rb5 Ge2 Te5 | P1 | 1 | 0.003074 | 2025-11-23 03:55:54 | 1,064 | 2.77318 | 2.85467 | 3.098165 | 0.08149 | 0.243495 | 0.324984 | 0.324984 | -38.005373 | 0.199825 | 0.101693 | 0.192679 | -38.631851 | 0.063395 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.29088897193872, 0.0, 1.6106138105714307], [1.580895094935759, 8.513631898825798, 2.702025070781549], [0.0, 0.0, 9.53112515]], "pbc": [true, true, true], "a": 6.49379403, "b": 9.07094796, "c": 9.53112515, "alpha": 72.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.29088897193872,0.0,1.6106138105714307],[1.580895094935759,8.513631898825798,2.702025070781549],[0.0,0.0,9.53112515]],"pbc":[true,true,true],"a":6.49379403,"b":9.07094796,"c":9.53112515,"alpha":72.66987586,"beta":75.6394135199... | 0.164732 | 0.199825 | [
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cd-251023-7db554efdac340f08255fab7f91d85f0 | Cs2 Sb1 Pb1 | Cs4 Sb2 Pb2 | Amm2 | 38 | 0.000033 | 2025-11-23 07:08:08 | 1,064 | 3.643369 | 2.749882 | 3.277058 | 0.893487 | 0.527176 | 0.366311 | 0.893487 | -10.702188 | 0.387087 | 0.279194 | 0.482811 | -10.881651 | 0.006791 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5394249215460984, 0.0, 0.061764987170811], [0.042737876641571, 5.633859814386086, -2.3377514849261147], [0.0, 0.0, 7.90973822]], "pbc": [true, true, true], "a": 4.5398451, "b": 6.09977745, "c": 7.90973822, "alpha": 11... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.5394249215460984,0.0,0.06176498717081103],[0.042737876641571,5.633859814386086,-2.3377514849261147],[0.0,0.0,7.90973822]],"pbc":[true,true,true],"a":4.5398451,"b":6.09977745,"c":7.90973822,"alpha":112.53526078000002,"beta":89... | 0.383031 | 0.482811 | [
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cd-251023-1bbc73a9520c4bedb2ccc73c64a0db8e | Ba5 As9 | Ba10 As18 | C2 | 5 | 0.000039 | 2025-11-22 21:58:19 | 1,064 | 3.774226 | 3.905987 | 4.415892 | 0.131761 | 0.509904 | 0.641666 | 0.641666 | -62.839106 | 1.54796 | 1.735464 | 2.82473 | -63.144444 | 0.05698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.493470661268025, 0.0, -0.1070042911824869], [-1.5559858789653829, 6.32238176645804, 0.1532120232500506], [0.0, 0.0, 10.41667518]], "pbc": [true, true, true], "a": 6.4943522499999995, "b": 6.51283941, "c": 10.41667518,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.493470661268025,0.0,-0.1070042911824869],[-1.5559858789653829,6.32238176645804,0.15321202325005057],[0.0,0.0,10.41667518]],"pbc":[true,true,true],"a":6.4943522499999995,"b":6.51283941,"c":10.41667518,"alpha":88.65201464000002... | 2.036051 | 2.82473 | [
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0.0716198806... | 1 | 1 | 0.249401 | 1.834087 | 0.241792 | 1.802801 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-7a46cbf8392b49b9ba0add8d5a85867d | Cs2 Ge2 Sb2 | Cs2 Ge2 Sb2 | P2_1/m | 11 | -0.006132 | 2025-11-23 06:53:02 | 1,064 | 3.146872 | 3.256806 | 3.344149 | 0.109934 | 0.087342 | 0.197276 | 0.197276 | -20.396001 | 2.363092 | 0.31207 | 0.134279 | -20.994202 | 0.110016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.31571236464796, 0.0, -0.005381587111152], [0.0133186639653251, 6.590969534131467, -1.5158109188814293], [0.0, 0.0, 8.8040702]], "pbc": [true, true, true], "a": 4.31571572, "b": 6.763042180000001, "c": 8.8040702, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.31571236464796,0.0,-0.0053815871111520305],[0.013318663965325116,6.590969534131467,-1.5158109188814293],[0.0,0.0,8.8040702]],"pbc":[true,true,true],"a":4.31571572,"b":6.763042180000001,"c":8.8040702,"alpha":102.95181363999998... | 0.93648 | 2.363092 | [
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cd-251023-248da76d4b32419496caeeedb860a0e9 | Rb6 P2 Se6 | Rb12 P4 Se12 | Cc | 9 | -0.000749 | 2025-11-22 22:31:16 | 1,064 | 2.156628 | 2.213392 | 2.226285 | 0.056764 | 0.012892 | 0.069657 | 0.069657 | -49.579494 | 0.012009 | 0.014299 | 0.015587 | -49.893719 | 0.053989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.08507204006004, 0.0, 0.2502429078736697], [0.8064162631445453, 6.697952647810754, 2.1021998948639102], [0.0, 0.0, 11.51100034]], "pbc": [true, true, true], "a": 7.08948992, "b": 7.06626643, "c": 11.51100034, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.08507204006004,0.0,0.2502429078736697],[0.8064162631445453,6.697952647810754,2.1021998948639102],[0.0,0.0,11.51100034]],"pbc":[true,true,true],"a":7.08948992,"b":7.06626643,"c":11.51100034,"alpha":72.69261299,"beta":87.977168... | 0.013965 | 0.015587 | [
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cd-251023-922d0e8c943744309c32de3aa987ff18 | Mg2 P2 Se6 | Mg4 P4 Se12 | C2/m | 12 | -0.001227 | 2025-11-23 05:27:34 | 1,064 | 2.451693 | 2.620596 | 2.724513 | 0.168904 | 0.103917 | 0.272821 | 0.272821 | -40.705022 | 0.009871 | 0.015016 | 0.016517 | -40.89925 | 0.008767 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.830881706672986, 0.0, 0.2212535650494112], [0.3104599556981068, 6.154564228431365, -2.771797855110672], [0.0, 0.0, 6.74982782]], "pbc": [true, true, true], "a": 6.83446399, "b": 6.757063680000001, "c": 6.74982782, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.830881706672986,0.0,0.22125356504941124],[0.3104599556981068,6.154564228431365,-2.771797855110672],[0.0,0.0,6.74982782]],"pbc":[true,true,true],"a":6.83446399,"b":6.757063680000001,"c":6.74982782,"alpha":114.21786709,"beta":8... | 0.013801 | 0.016517 | [
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0.04... | 1 | 1 | 0.230657 | 0.012478 | 0.234554 | 0.013098 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-ec2b760e8b3e43c6bc440869d090cc10 | Cs4 As6 | Cs4 As6 | P-1 | 2 | -0.001995 | 2025-11-23 06:46:47 | 1,064 | 2.64482 | 2.59471 | 2.848926 | 0.05011 | 0.254216 | 0.204106 | 0.254216 | -35.304954 | 0.203889 | 0.1494 | 0.617478 | -35.757744 | 0.037664 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.897442900005304, 0.0, 2.2784654185382944], [2.9201154680503705, 6.433041094110098, 1.6294940748541034], [0.0, 0.0, 10.72357937]], "pbc": [true, true, true], "a": 6.322281029999999, "b": 7.25026503, "c": 10.72357937, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.897442900005304,0.0,2.2784654185382944],[2.9201154680503705,6.433041094110098,1.6294940748541034],[0.0,0.0,10.72357937]],"pbc":[true,true,true],"a":6.322281029999999,"b":7.25026503,"c":10.72357937,"alpha":77.01184655,"beta":6... | 0.323589 | 0.617478 | [
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cd-251023-20582303ab4f4df89358d81e6d1f80a1 | Ba3 As4 | Ba3 As4 | P2/m | 10 | 0.004222 | 2025-11-23 09:21:10 | 1,064 | 2.878511 | 3.348523 | 3.289246 | 0.470011 | 0.059276 | 0.410735 | 0.470011 | -30.490144 | 0.346881 | 1.834585 | 1.307838 | -31.038561 | 0.029547 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.468805160632552, 0.0, -0.0080215455271041], [0.0037840559099565, 6.584498504567001, -3.8704913535326293], [0.0, 0.0, 8.73303258]], "pbc": [true, true, true], "a": 4.46881236, "b": 7.63782287, "c": 8.73303258, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.468805160632552,0.0,-0.008021545527104053],[0.0037840559099564896,6.584498504567001,-3.8704913535326293],[0.0,0.0,8.73303258]],"pbc":[true,true,true],"a":4.46881236,"b":7.63782287,"c":8.73303258,"alpha":120.44780449999999,"be... | 1.163101 | 1.834585 | [
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0.06163905... | 1 | 1 | 0.20085 | 1.641764 | 0.230571 | 1.554975 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-a954b93a9ac648f7931f023c0bace2c8 | K12 As4 | K6 As2 | P6_3/m | 176 | -0.001643 | 2025-11-23 07:41:54 | 1,064 | 2.804139 | 2.985831 | 3.079913 | 0.181691 | 0.094082 | 0.275774 | 0.275774 | -36.025703 | 0.798748 | 1.356055 | 1.296173 | -37.462234 | 0.020007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.977926646297166, 0.0, 0.0011537442604072], [-0.0070242725546508, 8.948341527114458, -0.0016160526006094], [0.0, 0.0, 15.50813454]], "pbc": [true, true, true], "a": 4.97792678, "b": 8.94834443, "c": 15.50813454, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.977926646297166,0.0,0.0011537442604072344],[-0.007024272554650787,8.948341527114458,-0.0016160526006093845],[0.0,0.0,15.50813454]],"pbc":[true,true,true],"a":4.97792678,"b":8.94834443,"c":15.50813454,"alpha":90.0103475,"beta"... | 1.150325 | 1.356055 | [
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cd-251023-178a9e62af8644dd8c35af07e712a73f | Rb3 As1 Se3 | Rb6 As2 Se6 | Cm | 8 | 0.003056 | 2025-11-23 01:09:04 | 1,064 | 2.030277 | 2.396546 | 2.392223 | 0.366268 | 0.004323 | 0.361945 | 0.366268 | -24.082806 | 0.011255 | 0.018193 | 0.018142 | -24.209362 | 0.013848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.744094414251782, 0.0, 0.2434390718894279], [0.6180147017521748, 7.260001763380734, -3.735361384769994], [0.0, 0.0, 8.18872403]], "pbc": [true, true, true], "a": 4.75033624, "b": 8.187948, "c": 8.18872403, "alpha": 117... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.744094414251782,0.0,0.24343907188942787],[0.6180147017521748,7.260001763380734,-3.735361384769994],[0.0,0.0,8.18872403]],"pbc":[true,true,true],"a":4.75033624,"b":8.187948,"c":8.18872403,"alpha":117.14232434999998,"beta":87.0... | 0.015863 | 0.018193 | [
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cd-251023-11a949f867534b1ea0318ef993040e0a | Rb5 Ge2 Se6 | Rb10 Ge4 Se12 | C2/m | 12 | 0.000495 | 2025-11-23 09:03:51 | 1,064 | 2.10431 | 2.082828 | 2.107368 | 0.021481 | 0.024539 | 0.003058 | 0.024539 | -46.094021 | 0.197785 | 0.223326 | 0.306591 | -47.034767 | 0.013939 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.906270980575704, 0.0, 1.1695184129115932], [3.75716689023378, 6.721141900311918, 2.3366978688042943], [0.0, 0.0, 9.01055467]], "pbc": [true, true, true], "a": 7.99230218, "b": 8.04675142, "c": 9.01055467, "alpha": 73.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.906270980575704,0.0,1.1695184129115932],[3.75716689023378,6.721141900311918,2.3366978688042943],[0.0,0.0,9.01055467]],"pbc":[true,true,true],"a":7.99230218,"b":8.04675142,"c":9.01055467,"alpha":73.11868098,"beta":81.58566083,... | 0.242567 | 0.306591 | [
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cd-251023-37b8c95931ea4b6ca47b724a18f2fc83 | Cs2 Hg1 Ge2 Se6 | Cs2 Hg1 Ge2 Se6 | P-1 | 2 | 0.000423 | 2025-11-23 03:51:23 | 1,064 | 2.436502 | 2.624997 | 2.460534 | 0.188496 | 0.164464 | 0.024032 | 0.188496 | -38.802024 | 0.015514 | 0.024724 | 0.018065 | -38.959141 | 0.020316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.004981315600573, 0.0, -0.4909040573479691], [-0.2913977573693798, 7.441414119801556, -0.4871282250901639], [0.0, 0.0, 7.81998794]], "pbc": [true, true, true], "a": 7.022161350000001, "b": 7.463032270000001, "c": 7.819... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.004981315600573,0.0,-0.4909040573479691],[-0.2913977573693798,7.441414119801556,-0.4871282250901639],[0.0,0.0,7.81998794]],"pbc":[true,true,true],"a":7.022161350000001,"b":7.463032270000001,"c":7.81998794,"alpha":93.74247986,... | 0.019434 | 0.024724 | [
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... | 1 | 1 | 0.133193 | 0.13293 | 0.132588 | 0.132066 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-aadd5125f5c2416d9dbcc8fa2dd377d4 | K3 Sn1 Te3 | K6 Sn2 Te6 | Amm2 | 38 | 0.006156 | 2025-11-23 10:08:16 | 1,064 | 2.818206 | 2.607013 | 2.647421 | 0.211194 | 0.040408 | 0.170786 | 0.211194 | -21.737575 | 0.103381 | 0.04812 | 0.04833 | -22.222012 | 0.01496 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.881109642977066, 0.0, 0.0004076537933667], [-0.0155455262007163, 7.473704694869395, -4.155788584701595], [0.0, 0.0, 8.72834015]], "pbc": [true, true, true], "a": 4.88110966, "b": 8.55143744, "c": 8.72834015, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.881109642977066,0.0,0.0004076537933666563],[-0.015545526200716333,7.473704694869395,-4.155788584701595],[0.0,0.0,8.72834015]],"pbc":[true,true,true],"a":4.88110966,"b":8.55143744,"c":8.72834015,"alpha":119.07640046,"beta":89.... | 0.066611 | 0.103381 | [
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cd-251023-ff59241f62d44bc096d381b0de1526d5 | Cs1 Rb3 Sn4 | Cs1 Rb3 Sn4 | Pm | 6 | 0.003625 | 2025-11-23 02:57:06 | 1,064 | 3.492558 | 3.192384 | 2.460605 | 0.300174 | 0.731779 | 1.031953 | 1.031953 | -20.619732 | 2.031591 | 1.756649 | 1.050798 | -21.669086 | 0.057995 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.847380682196388, 0.0, -0.0277460990428294], [0.0103475209607335, 7.186251040650421, -5.384423529763637], [0.0, 0.0, 11.01795869]], "pbc": [true, true, true], "a": 4.84746009, "b": 8.9796619, "c": 11.01795869, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.847380682196388,0.0,-0.0277460990428294],[0.010347520960733545,7.186251040650421,-5.384423529763637],[0.0,0.0,11.01795869]],"pbc":[true,true,true],"a":4.84746009,"b":8.9796619,"c":11.01795869,"alpha":126.84299523999998,"beta"... | 1.613013 | 2.031591 | [
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cd-251023-11b8e2aa38e84da083eea468b0168fb2 | K3 Rb3 As2 | K3 Rb3 As2 | P-6 | 174 | -0.001332 | 2025-11-23 05:01:33 | 1,064 | 2.803393 | 2.90819 | 2.906849 | 0.104797 | 0.001341 | 0.103456 | 0.104797 | -17.461176 | 0.763682 | 1.528649 | 1.546761 | -18.052681 | 0.025405 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.044045703441451, 0.0, -0.0002572221429707], [-0.0016242034625878, 7.924500242332399, -4.579972350853461], [0.0, 0.0, 9.12917632]], "pbc": [true, true, true], "a": 5.044045709999999, "b": 9.15280577, "c": 9.12917632, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.044045703441451,0.0,-0.00025722214297073756],[-0.0016242034625877618,7.924500242332399,-4.579972350853461],[0.0,0.0,9.12917632]],"pbc":[true,true,true],"a":5.044045709999999,"b":9.15280577,"c":9.12917632,"alpha":120.02580462,... | 1.279697 | 1.546761 | [
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cd-251023-659963e0981f4fdab2f5e9bcfb354ddd | Tl1 Sn2 Te3 | Tl1 Sn2 Te3 | P-3m1 | 164 | -0.000656 | 2025-11-23 01:59:47 | 1,064 | 4.803715 | 4.792143 | 5.753099 | 0.011573 | 0.960957 | 0.949384 | 0.960957 | -21.005712 | 2.005812 | 2.012941 | 2.616286 | -21.514269 | 0.005237 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4742725382608075, 0.0, 0.0017991774792819], [-2.2424137919866745, 3.8724375234122714, -0.0028318064172778], [0.0, 0.0, 11.70217133]], "pbc": [true, true, true], "a": 4.4742729, "b": 4.47484078, "c": 11.70217133, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4742725382608075,0.0,0.0017991774792819055],[-2.2424137919866745,3.8724375234122714,-0.002831806417277787],[0.0,0.0,11.70217133]],"pbc":[true,true,true],"a":4.4742729,"b":4.47484078,"c":11.70217133,"alpha":90.03625840000001,"... | 2.211679 | 2.616286 | [
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cd-251023-42cb8e22463e4ae38067b071e41122fb | Cs2 Ge2 Sb2 Se8 | Cs2 Ge2 Sb2 Se8 | P2_1 | 4 | -0.001152 | 2025-11-23 06:42:44 | 1,064 | 2.988464 | 3.028765 | 2.887527 | 0.040302 | 0.141238 | 0.100937 | 0.141238 | -54.848068 | 0.037611 | 0.034915 | 0.028485 | -54.934185 | 0.060942 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.477009661163218, 0.0, 0.0810421571665737], [-0.0125761710620737, 6.561303311917305, -2.3392740945007904], [0.0, 0.0, 10.001534]], "pbc": [true, true, true], "a": 7.47744885, "b": 6.96584974, "c": 10.001534, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.477009661163218,0.0,0.08104215716657374],[-0.012576171062073748,6.561303311917305,-2.3392740945007904],[0.0,0.0,10.001534]],"pbc":[true,true,true],"a":7.47744885,"b":6.96584974,"c":10.001534,"alpha":109.62243069,"beta":89.379... | 0.03367 | 0.037611 | [
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cd-251023-6b756117fb4e47278e1104240aff1732 | Rb6 Sb1 As1 Se10 | Rb12 Sb2 As2 Se20 | Cm | 8 | 0.000672 | 2025-11-22 22:26:59 | 1,064 | 2.433103 | 2.470649 | 2.661168 | 0.037547 | 0.190518 | 0.228065 | 0.228065 | -62.740477 | 0.519604 | 0.536944 | 0.102042 | -62.62669 | 0.032109 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.117511854537471, 0.0, 0.0799621185236395], [0.2066486995172386, 7.1055909344925965, -0.0271991897471808], [0.0, 0.0, 13.75921653]], "pbc": [true, true, true], "a": 7.11796101, "b": 7.108647269999999, "c": 13.75921653,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.117511854537471,0.0,0.07996211852363953],[0.2066486995172386,7.1055909344925965,-0.027199189747180844],[0.0,0.0,13.75921653]],"pbc":[true,true,true],"a":7.11796101,"b":7.108647269999999,"c":13.75921653,"alpha":90.219226319999... | 0.386197 | 0.536944 | [
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cd-251023-c14da3cce9b14a1c99ca2e28bf967e81 | Cs6 Se6 | Cs4 Se4 | C2/m | 12 | -0.000582 | 2025-11-23 02:06:26 | 1,064 | 2.227178 | 2.218162 | 2.147247 | 0.009017 | 0.070914 | 0.079931 | 0.079931 | -37.202196 | 0.034977 | 0.025336 | 0.049715 | -37.875904 | 0.042703 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2992361663553265, 0.0, 0.2419874950335152], [-0.5925715697821522, 6.927864817091739, -0.950624041566021], [0.0, 0.0, 13.89156397]], "pbc": [true, true, true], "a": 5.30475842, "b": 7.01784426, "c": 13.89156397, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.2992361663553265,0.0,0.24198749503351524],[-0.5925715697821522,6.927864817091739,-0.950624041566021],[0.0,0.0,13.89156397]],"pbc":[true,true,true],"a":5.30475842,"b":7.01784426,"c":13.89156397,"alpha":97.785112,"beta":87.3854... | 0.036676 | 0.049715 | [
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cd-251023-287dc2830960439d8ef389747200b2ec | In4 Hg2 Te8 | In4 Hg2 Te8 | I-42m | 121 | -0.000291 | 2025-11-23 01:58:13 | 1,064 | 3.675361 | 3.675798 | 3.53698 | 0.000437 | 0.138819 | 0.138381 | 0.138819 | -39.885503 | 0.192036 | 0.193373 | 0.154355 | -40.729244 | 0.005533 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.3706516582096215, 0.0, 0.0030325815186475], [0.0053310054047833, 6.3578934260559, 0.0017792389601894], [0.0, 0.0, 12.86660148]], "pbc": [true, true, true], "a": 6.37065238, "b": 6.35789591, "c": 12.86660148, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.3706516582096215,0.0,0.0030325815186474986],[0.0053310054047832605,6.3578934260559,0.0017792389601894406],[0.0,0.0,12.86660148]],"pbc":[true,true,true],"a":6.37065238,"b":6.35789591,"c":12.86660148,"alpha":89.98396594,"beta":... | 0.179921 | 0.193373 | [
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cd-251023-a6eef1d74b43454897e15ad5a47eb4ef | Cs3 Na4 Sb2 | Cs3 Na4 Sb2 | P3m1 | 156 | -0.000716 | 2025-11-22 22:26:13 | 1,064 | 2.974199 | 2.974406 | 2.602988 | 0.000207 | 0.371417 | 0.37121 | 0.371417 | -19.242709 | 0.505329 | 0.506942 | 0.992647 | -19.628328 | 0.041666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.362519605114168, 0.0, 0.0364908404003365], [-2.6820032080167655, 4.642609188494446, -0.0176471655950838], [0.0, 0.0, 17.48856169]], "pbc": [true, true, true], "a": 5.36264376, "b": 5.36164832, "c": 17.48856169, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.362519605114168,0.0,0.036490840400336504],[-2.6820032080167655,4.642609188494446,-0.017647165595083756],[0.0,0.0,17.48856169]],"pbc":[true,true,true],"a":5.36264376,"b":5.36164832,"c":17.48856169,"alpha":90.18858192,"beta":89... | 0.668306 | 0.992647 | [
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cd-251023-bba1be53e0464cf5ae264012cb00f8f7 | Na2 Ge1 Se3 | Na4 Ge2 Se6 | Amm2 | 38 | -0.001705 | 2025-11-23 01:08:29 | 1,064 | 2.650646 | 2.717617 | 2.674002 | 0.066971 | 0.043615 | 0.023356 | 0.066971 | -22.110325 | 0.46864 | 0.096132 | 0.117838 | -22.20158 | 0.008711 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9629357398268645, 0.0, 0.0045483957198631], [0.0101408147010515, 6.143461510577301, -3.2091516750794638], [0.0, 0.0, 6.90832906]], "pbc": [true, true, true], "a": 3.96293835, "b": 6.93115262, "c": 6.90832906, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9629357398268645,0.0,0.004548395719863063],[0.010140814701051482,6.143461510577301,-3.2091516750794638],[0.0,0.0,6.90832906]],"pbc":[true,true,true],"a":3.96293835,"b":6.93115262,"c":6.90832906,"alpha":117.58112333999999,"bet... | 0.227537 | 0.46864 | [
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cd-251023-30cec652802e4d76bb2998ff70b8577f | Rb3 Ge2 As2 | Rb6 Ge4 As4 | C2/m | 12 | 0.000032 | 2025-11-23 09:43:58 | 1,064 | 3.370604 | 2.466067 | 2.601576 | 0.904536 | 0.135509 | 0.769027 | 0.904536 | -23.191881 | 0.392897 | 1.187092 | 1.035084 | -23.742645 | 0.029256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.003612867180173, 0.0, -0.0021970240777057], [-2.000562718599059, 6.939263187639672, -1.5353565924174326], [0.0, 0.0, 9.62746278]], "pbc": [true, true, true], "a": 4.00361347, "b": 7.383288199999999, "c": 9.62746278, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.003612867180173,0.0,-0.002197024077705706],[-2.000562718599059,6.939263187639672,-1.5353565924174326],[0.0,0.0,9.62746278]],"pbc":[true,true,true],"a":4.00361347,"b":7.383288199999999,"c":9.62746278,"alpha":102.00225837,"beta... | 0.871691 | 1.187092 | [
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cd-251023-e9074a3ba08447079d38966dc15f7924 | Rb4 C2 O6 | Rb4 C2 O6 | Pmmn | 59 | 0.00011 | 2025-11-22 21:11:46 | 1,064 | 1.451275 | 1.569395 | 1.574643 | 0.11812 | 0.005248 | 0.123368 | 0.123368 | -72.738819 | 0.000655 | 0.001306 | 0.001334 | -72.890221 | 0.011314 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.863939134796199, 0.0, 0.0028160617880705], [-0.0011721064473835, 6.173000869981142, -0.0074194102273483], [0.0, 0.0, 8.97412475]], "pbc": [true, true, true], "a": 4.86393995, "b": 6.17300544, "c": 8.97412475, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.863939134796199,0.0,0.0028160617880705306],[-0.0011721064473834638,6.173000869981142,-0.007419410227348311],[0.0,0.0,8.97412475]],"pbc":[true,true,true],"a":4.86393995,"b":6.17300544,"c":8.97412475,"alpha":90.06886451,"beta":... | 0.001098 | 0.001334 | [
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cd-251023-fe7988a4d7b44ebab65fe2af2fced32d | K2 Ga2 Sb4 | K2 Ga2 Sb4 | P2_1 | 4 | 0.001033 | 2025-11-23 09:59:38 | 1,064 | 3.979745 | 3.973923 | 3.489999 | 0.005822 | 0.483924 | 0.489746 | 0.489746 | -27.070729 | 0.166041 | 0.158622 | 0.274026 | -27.106508 | 0.01784 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.006143718762625, 0.0, -0.0215027739779973], [0.0100683083312996, 5.91075303284981, -1.1808764159309784], [0.0, 0.0, 8.16058094]], "pbc": [true, true, true], "a": 6.00618221, "b": 6.02756766, "c": 8.16058094, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.006143718762625,0.0,-0.021502773977997283],[0.010068308331299554,5.91075303284981,-1.1808764159309784],[0.0,0.0,8.16058094]],"pbc":[true,true,true],"a":6.00618221,"b":6.02756766,"c":8.16058094,"alpha":101.29803972,"beta":90.2... | 0.199563 | 0.274026 | [
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cd-251023-004c319b4b294f4c98d463cb009a83e4 | K1 Rb2 Sb1 Te3 | K2 Rb4 Sb2 Te6 | Cm | 8 | 0.003214 | 2025-11-23 00:36:11 | 1,064 | 2.606715 | 2.719266 | 2.751269 | 0.112551 | 0.032003 | 0.144554 | 0.144554 | -21.5422 | 0.069014 | 0.037492 | 0.038473 | -21.857548 | 0.016515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.578728586968902, 0.0, 0.0834167215178642], [-0.0076546670650276, 7.950010320375594, -4.438533812169423], [0.0, 0.0, 8.870519]], "pbc": [true, true, true], "a": 4.57948838, "b": 9.10512521, "c": 8.870519, "alpha": 119.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.578728586968902,0.0,0.08341672151786418],[-0.007654667065027574,7.950010320375594,-4.438533812169423],[0.0,0.0,8.870519]],"pbc":[true,true,true],"a":4.57948838,"b":9.10512521,"c":8.870519,"alpha":119.17484830000001,"beta":88.... | 0.048326 | 0.069014 | [
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cd-251023-1a5185a1aee048a49974e37a99450ff7 | Cs1 Ge3 Se6 | Cs3 Ge9 Se18 | R3 | 146 | -0.001811 | 2025-11-23 01:41:41 | 1,064 | 2.714117 | 2.695586 | 2.667327 | 0.018531 | 0.028259 | 0.04679 | 0.04679 | -39.649537 | 0.155668 | 0.157109 | 0.156955 | -40.301052 | 0.023086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.756819958752831, 0.0, -1.2221358006283667], [-1.4520054817616017, 6.586253976447338, -1.1885095264250878], [0.0, 0.0, 6.83568436]], "pbc": [true, true, true], "a": 6.86645701, "b": 6.8483294500000005, "c": 6.83568436,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.756819958752831,0.0,-1.2221358006283667],[-1.4520054817616017,6.586253976447338,-1.1885095264250878],[0.0,0.0,6.83568436]],"pbc":[true,true,true],"a":6.86645701,"b":6.8483294500000005,"c":6.83568436,"alpha":99.99413476999999,... | 0.156577 | 0.157109 | [
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cd-251023-f34bb4252ed5477f869320623f1b001c | Rb2 Ba1 As5 | Rb4 Ba2 As10 | Cm | 8 | -0.001589 | 2025-11-23 05:32:07 | 1,064 | 2.644904 | 2.615477 | 2.451894 | 0.029427 | 0.163583 | 0.193009 | 0.193009 | -31.095733 | 0.353151 | 0.346151 | 0.415434 | -31.565029 | 0.018326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.508366215067993, 0.0, 1.8309229878130358], [1.3660544476440022, 6.3057028915112445, 1.8058641915120701], [0.0, 0.0, 6.75084944]], "pbc": [true, true, true], "a": 6.76099917, "b": 6.69993576, "c": 6.75084944, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.508366215067993,0.0,1.8309229878130358],[1.3660544476440022,6.3057028915112445,1.8058641915120701],[0.0,0.0,6.75084944]],"pbc":[true,true,true],"a":6.76099917,"b":6.69993576,"c":6.75084944,"alpha":74.36342806,"beta":74.287731... | 0.371579 | 0.415434 | [
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cd-251023-db85ebd0652c4ce48abefa7268e47f87 | Na1 Sn1 Bi1 Te3 | Na1 Sn1 Bi1 Te3 | P3m1 | 156 | 0.000698 | 2025-11-23 00:10:58 | 1,064 | 6.144346 | 6.162798 | 4.508804 | 0.018452 | 1.653994 | 1.635542 | 1.653994 | -21.208442 | 0.678958 | 0.69367 | 0.440582 | -21.231586 | 0.008381 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.520863098497686, 0.0, -0.0051395945896913], [-2.2606787066886542, 3.915597049953049, 0.0014744272200236], [0.0, 0.0, 11.33923517]], "pbc": [true, true, true], "a": 4.520866020000001, "b": 4.52134611, "c": 11.33923517,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.520863098497686,0.0,-0.005139594589691299],[-2.2606787066886542,3.915597049953049,0.0014744272200235987],[0.0,0.0,11.33923517]],"pbc":[true,true,true],"a":4.520866020000001,"b":4.52134611,"c":11.33923517,"alpha":89.98131564,"... | 0.604403 | 0.69367 | [
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cd-251023-01e813410264406987c86af5d5d6199d | Cs4 Se6 | Cs8 Se12 | C2/c | 15 | -0.000532 | 2025-11-23 07:35:08 | 1,064 | 2.38145 | 2.138575 | 2.402974 | 0.242875 | 0.264399 | 0.021524 | 0.264399 | -32.659819 | 0.031661 | 0.02006 | 0.026113 | -32.648499 | 0.028355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.497865434497623, 0.0, 2.9725336096231527], [2.3018724537595907, 6.6774320925538895, -1.119739971176329], [0.0, 0.0, 9.67723006]], "pbc": [true, true, true], "a": 7.14550287, "b": 7.15126099, "c": 9.67723006, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.497865434497623,0.0,2.9725336096231527],[2.3018724537595907,6.6774320925538895,-1.119739971176329],[0.0,0.0,9.67723006]],"pbc":[true,true,true],"a":7.14550287,"b":7.15126099,"c":9.67723006,"alpha":99.00840628000002,"beta":65.... | 0.025945 | 0.031661 | [
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cd-251023-cb2d0451bea1467288c33907a2fc9260 | Cs6 P2 Se6 | Cs9 P3 Se9 | R3 | 146 | -0.000101 | 2025-11-23 09:43:30 | 1,064 | 2.20333 | 2.244545 | 2.050708 | 0.041215 | 0.193837 | 0.152623 | 0.193837 | -49.483962 | 0.012844 | 0.013522 | 0.010143 | -49.458286 | 0.011791 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.604205086657333, 0.0, -2.6054275079945985], [0.0014217791139265, 8.429564679270971, 0.0198157412500023], [0.0, 0.0, 11.37959406]], "pbc": [true, true, true], "a": 7.09956177, "b": 8.42958809, "c": 11.37959406, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.604205086657333,0.0,-2.6054275079945985],[0.0014217791139265034,8.429564679270971,0.019815741250002333],[0.0,0.0,11.37959406]],"pbc":[true,true,true],"a":7.09956177,"b":8.42958809,"c":11.37959406,"alpha":89.86531259,"beta":11... | 0.01217 | 0.013522 | [
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cd-251023-1d9d4f750eae412caa02c242e3243604 | Rb4 Te4 | Rb4 Te4 | C2/m | 12 | -0.002528 | 2025-11-23 04:16:01 | 1,064 | 1.97815 | 2.628801 | 2.250778 | 0.650651 | 0.378023 | 0.272628 | 0.650651 | -22.500191 | 0.124409 | 0.176906 | 0.249003 | -23.319189 | 0.079497 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.807559337834298, 0.0, 1.3022251595703271], [1.9498323927540675, 8.085671464665955, 2.2515986467585987], [0.0, 0.0, 9.42848923]], "pbc": [true, true, true], "a": 4.98080487, "b": 8.61682226, "c": 9.42848923, "alpha": 7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.807559337834298,0.0,1.3022251595703271],[1.9498323927540675,8.085671464665955,2.2515986467585987],[0.0,0.0,9.42848923]],"pbc":[true,true,true],"a":4.98080487,"b":8.61682226,"c":9.42848923,"alpha":74.85262810000002,"beta":74.8... | 0.183439 | 0.249003 | [
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cd-251023-af817f9e05c8443f883995c5ecfbc028 | Cs1 Te3 | Cs2 Te6 | C2/m | 12 | -0.004855 | 2025-11-23 10:02:42 | 1,064 | 0.549762 | 0.557055 | 0.45964 | 0.007293 | 0.097415 | 0.090122 | 0.097415 | -12.074387 | 0.837817 | 3.889744 | 1.846773 | -12.091962 | 0.00878 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5969395294693465, 0.0, 6.98481397732e-05], [-2.2950907175285833, 5.311685534074186, -3.296025643049386], [0.0, 0.0, 8.08773746]], "pbc": [true, true, true], "a": 4.59693953, "b": 6.6592214, "c": 8.08773746, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.5969395294693465,0.0,0.00006984813977318653],[-2.2950907175285833,5.311685534074186,-3.296025643049386],[0.0,0.0,8.08773746]],"pbc":[true,true,true],"a":4.59693953,"b":6.6592214,"c":8.08773746,"alpha":119.66688913000002,"beta... | 2.191445 | 3.889744 | [
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cd-251023-4f69fa422eb44c48914239303cc5286a | Rb4 Sb4 | Rb4 Sb4 | P-1 | 2 | -0.000541 | 2025-11-23 04:49:37 | 1,064 | 2.263496 | 2.77363 | 2.461237 | 0.510134 | 0.312393 | 0.197741 | 0.510134 | -23.085478 | 0.869606 | 0.679723 | 0.726627 | -23.630453 | 0.032562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.985132516248751, 0.0, 2.6212640002502314], [-0.5677386176849454, 6.794833481038038, 1.9364896207456932], [0.0, 0.0, 7.44549834]], "pbc": [true, true, true], "a": 7.46077082, "b": 7.08816487, "c": 7.44549834, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.985132516248751,0.0,2.6212640002502314],[-0.5677386176849454,6.794833481038038,1.9364896207456932],[0.0,0.0,7.44549834]],"pbc":[true,true,true],"a":7.46077082,"b":7.08816487,"c":7.44549834,"alpha":74.14520038,"beta":69.430728... | 0.758652 | 0.869606 | [
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cd-251023-352b13c8bb2e48859394e5519b6bdf76 | Na4 P2 Se8 | Na4 P2 Se8 | P2_1 | 4 | 0.003327 | 2025-11-23 07:28:05 | 1,064 | 3.484517 | 2.577099 | 2.626336 | 0.907419 | 0.049237 | 0.858181 | 0.907419 | -51.426665 | 0.872675 | 0.44748 | 0.370326 | -51.829594 | 0.095225 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.981971912903282, 0.0, -0.0011836125087301], [0.0091127739710423, 6.548237908490457, 0.2416565098941773], [0.0, 0.0, 9.59012107]], "pbc": [true, true, true], "a": 5.98197203, "b": 6.55270178, "c": 9.59012107, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.981971912903282,0.0,-0.0011836125087300502],[0.009112773971042324,6.548237908490457,0.24165650989417733],[0.0,0.0,9.59012107]],"pbc":[true,true,true],"a":5.98197203,"b":6.55270178,"c":9.59012107,"alpha":87.88651475,"beta":90.... | 0.563493 | 0.872675 | [
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cd-251023-cfc32f1c50b14f89b2bf38bad74630d6 | K4 Sn2 Sb2 | K4 Sn2 Sb2 | P2_1/m | 11 | 0.002318 | 2025-11-23 04:22:54 | 1,064 | 4.066686 | 2.835435 | 2.759769 | 1.231251 | 0.075666 | 1.306917 | 1.306917 | -22.971979 | 0.259868 | 0.538507 | 0.478355 | -23.447117 | 0.013421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.440240734513116, 0.0, 0.0238895917802905], [-0.0445961705137943, 6.812877655565289, -1.8496490843193245], [0.0, 0.0, 10.51867125]], "pbc": [true, true, true], "a": 4.440305, "b": 7.05963827, "c": 10.51867125, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.440240734513116,0.0,0.02388959178029055],[-0.0445961705137943,6.812877655565289,-1.8496490843193245],[0.0,0.0,10.51867125]],"pbc":[true,true,true],"a":4.440305,"b":7.05963827,"c":10.51867125,"alpha":105.18896886,"beta":89.691... | 0.425576 | 0.538507 | [
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cd-251023-08d2e13c6f434439b7385373b38379fc | Cs1 K1 Ga2 Ge2 Se8 | Cs1 K1 Ga2 Ge2 Se8 | P1 | 1 | null | 2025-11-23 09:16:41 | 1,064 | 2.806048 | 2.80285 | 2.794179 | 0.003198 | 0.008672 | 0.011869 | 0.011869 | -54.092435 | 0.085476 | 0.071909 | 0.070253 | -54.498581 | 0.04498 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.712642641754436, 0.0, 2.387439459461734], [0.7826737005545186, 6.9899223740753875, 2.7808792843513843], [0.0, 0.0, 9.56485946]], "pbc": [true, true, true], "a": 7.12456584, "b": 7.563390939999999, "c": 9.56485946, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.712642641754436,0.0,2.387439459461734],[0.7826737005545186,6.9899223740753875,2.7808792843513843],[0.0,0.0,9.56485946]],"pbc":[true,true,true],"a":7.12456584,"b":7.563390939999999,"c":9.56485946,"alpha":68.42762266,"beta":70.... | 0.075879 | 0.085476 | [
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cd-251023-ba25833c6f86473081aa19c75d899711 | Cs2 Rb1 Sn1 Ge1 Te4 | Cs2 Rb1 Sn1 Ge1 Te4 | P1 | 1 | null | 2025-11-23 02:07:47 | 1,064 | 2.690407 | 2.807875 | 2.800117 | 0.117468 | 0.007758 | 0.109709 | 0.117468 | -29.279873 | 0.88797 | 0.485759 | 0.355039 | -30.111797 | 0.024045 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.184919400059094, 0.0, -1.0727333738626292], [-1.902079684684189, 8.967292473924248, -0.2665480630711931], [0.0, 0.0, 9.16889133]], "pbc": [true, true, true], "a": 5.294728139999999, "b": 9.170675509999999, "c": 9.1688... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.184919400059094,0.0,-1.0727333738626292],[-1.902079684684189,8.967292473924248,-0.2665480630711931],[0.0,0.0,9.16889133]],"pbc":[true,true,true],"a":5.294728139999999,"b":9.170675509999999,"c":9.16889133,"alpha":91.66555126,"... | 0.576256 | 0.88797 | [
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cd-251023-bddaf1e0849f4edbbb18c2805c40bd3d | Cs3 K3 As2 | Cs3 K3 As2 | P-6 | 174 | -0.001736 | 2025-11-22 22:38:40 | 1,064 | 2.747459 | 2.725941 | 2.72607 | 0.021519 | 0.000129 | 0.021389 | 0.021519 | -17.187979 | 1.03785 | 1.419455 | 1.417095 | -17.721672 | 0.050837 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.965841149379548, 0.0, -0.0071174270542943], [0.0047901466637954, 8.124172158359562, -4.681448521988639], [0.0, 0.0, 9.39167255]], "pbc": [true, true, true], "a": 4.96584625, "b": 9.37646823, "c": 9.39167255, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.965841149379548,0.0,-0.0071174270542942834],[0.004790146663795423,8.124172158359562,-4.681448521988639],[0.0,0.0,9.39167255]],"pbc":[true,true,true],"a":4.96584625,"b":9.37646823,"c":9.39167255,"alpha":119.95213304,"beta":90.... | 1.291467 | 1.419455 | [
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cd-251023-b3df9a129082409da0cad1ea0f4eae2d | Rb6 As5 | Rb6 As5 | P1 | 1 | -0.000218 | 2025-11-22 23:36:03 | 1,064 | 2.66059 | 2.912946 | 2.262991 | 0.252356 | 0.649956 | 0.3976 | 0.649956 | -33.117371 | 0.413085 | 1.026624 | 0.529742 | -33.343819 | 0.03267 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.403267443106246, 0.0, 2.286438374641863], [1.024557195152738, 6.166248293367817, 2.7344346567659965], [0.0, 0.0, 11.08991562]], "pbc": [true, true, true], "a": 6.79923778, "b": 6.82271708, "c": 11.08991562, "alpha": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.403267443106246,0.0,2.286438374641863],[1.024557195152738,6.166248293367817,2.7344346567659965],[0.0,0.0,11.08991562]],"pbc":[true,true,true],"a":6.79923778,"b":6.82271708,"c":11.08991562,"alpha":66.37281161,"beta":70.3496903... | 0.656483 | 1.026624 | [
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cd-251023-b475a7add3654214a463975b98fd6292 | Cd2 As2 | Cd2 As2 | P-1 | 2 | 0.004642 | 2025-11-23 06:10:31 | 1,064 | 3.285677 | 2.996267 | 3.863339 | 0.289409 | 0.867072 | 0.577663 | 0.867072 | -10.975231 | 1.608375 | 2.043359 | 0.695046 | -11.394279 | 0.034769 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.223186160633754, 0.0, -1.714575837791963], [-1.7387757589664476, 3.840289311354853, 1.7264802016987693], [0.0, 0.0, 6.85105931]], "pbc": [true, true, true], "a": 4.55796793, "b": 4.5554250099999996, "c": 6.85105931, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.223186160633754,0.0,-1.714575837791963],[-1.7387757589664476,3.840289311354853,1.7264802016987693],[0.0,0.0,6.85105931]],"pbc":[true,true,true],"a":4.55796793,"b":4.5554250099999996,"c":6.85105931,"alpha":67.7285976,"beta":11... | 1.448927 | 2.043359 | [
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cd-251023-04b2e962e50b476398a7dde353ebdb52 | Cd1 In3 Ga2 Te8 | Cd1 In3 Ga2 Te8 | P-4 | 81 | -0.000349 | 2025-11-23 06:59:43 | 1,064 | 3.491681 | 3.491732 | 2.784665 | 0.000051 | 0.707067 | 0.707016 | 0.707067 | -43.863984 | 0.134305 | 0.133773 | 0.344907 | -45.201744 | 0.018149 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2434477545839755, 0.0, 0.0033062409464402], [0.0037744238198746, 6.241439807797766, -0.0001081624440823], [0.0, 0.0, 12.54017818]], "pbc": [true, true, true], "a": 6.2434486300000005, "b": 6.241440949999999, "c": 12.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.2434477545839755,0.0,0.003306240946440217],[0.0037744238198745947,6.241439807797766,-0.0001081624440823481],[0.0,0.0,12.54017818]],"pbc":[true,true,true],"a":6.2434486300000005,"b":6.241440949999999,"c":12.54017818,"alpha":90... | 0.204328 | 0.344907 | [
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cd-251023-4a7b16264d1843cd893f08b6e270e315 | Na5 Sn1 As3 | Na10 Sn2 As6 | Amm2 | 38 | 0.002278 | 2025-11-23 09:15:58 | 1,064 | 3.172763 | 4.076627 | 3.975152 | 0.903865 | 0.101475 | 0.802389 | 0.903865 | -28.086854 | 0.154991 | 0.631735 | 0.610027 | -28.162592 | 0.016923 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.423898708727145, 0.0, 0.0007941081704765], [0.0068586987674163, 6.53582919440376, -4.163475985945515], [0.0, 0.0, 7.74206018]], "pbc": [true, true, true], "a": 4.42389878, "b": 7.74929949, "c": 7.74206018, "alpha": 12... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.423898708727145,0.0,0.0007941081704764903],[0.006858698767416264,6.53582919440376,-4.163475985945515],[0.0,0.0,7.74206018]],"pbc":[true,true,true],"a":4.42389878,"b":7.74929949,"c":7.74206018,"alpha":122.49807492000001,"beta"... | 0.465585 | 0.631735 | [
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cd-251023-0d8019f002b147f1b9bccfa8d1f4770f | Rb4 Ge2 Sb2 | Rb4 Ge2 Sb2 | P-1 | 2 | -0.001349 | 2025-11-23 02:40:42 | 1,064 | 2.81154 | 3.399519 | 2.11314 | 0.587979 | 1.286379 | 0.6984 | 1.286379 | -23.183711 | 0.559426 | 0.358095 | 1.054923 | -23.69688 | 0.025888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.748267161659946, 0.0, 0.2504854057081747], [1.8308433394386596, 6.550611471712876, 2.7286675412016956], [0.0, 0.0, 7.35060686]], "pbc": [true, true, true], "a": 6.752914379999999, "b": 7.32858271, "c": 7.35060686, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.748267161659946,0.0,0.25048540570817474],[1.8308433394386596,6.550611471712876,2.7286675412016956],[0.0,0.0,7.35060686]],"pbc":[true,true,true],"a":6.752914379999999,"b":7.32858271,"c":7.35060686,"alpha":68.14047598,"beta":87... | 0.657481 | 1.054923 | [
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cd-251023-00eb359df93842dfb40d0b59197a5fe7 | K6 Mo2 O8 F1 | K6 Mo2 O8 F1 | P-3m1 | 164 | 0.000105 | 2025-11-22 21:20:05 | 1,064 | 1.755066 | 1.752959 | 1.753379 | 0.002107 | 0.00042 | 0.001687 | 0.002107 | -103.92294 | 0.060482 | 0.03109 | 0.030627 | -95.209641 | 0.011812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.319204499429539, 0.0, 0.0380277143597992], [-0.0244527034746064, 7.1001247889125905, -4.057987557453996], [0.0, 0.0, 8.16503623]], "pbc": [true, true, true], "a": 6.319318919999999, "b": 8.17799688, "c": 8.16503623, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.319204499429539,0.0,0.03802771435979921],[-0.024452703474606374,7.1001247889125905,-4.057987557453996],[0.0,0.0,8.16503623]],"pbc":[true,true,true],"a":6.319318919999999,"b":8.17799688,"c":8.16503623,"alpha":119.7494394700000... | 0.040733 | 0.060482 | [
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cd-251023-cd8e291526414581ba0b0928a11d73ca | Rb4 Bi8 | Rb4 Bi8 | Imma | 74 | -0.000542 | 2025-11-23 00:14:42 | 1,064 | 4.164181 | 2.600781 | 3.457653 | 1.5634 | 0.856871 | 0.706528 | 1.5634 | -37.368198 | 1.480507 | 0.713766 | 1.394834 | -38.047878 | 0.01714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.398874121821542, 0.0, 0.0002971681940391], [-0.0053732100082879, 9.158327400673846, -0.0240900252482006], [0.0, 0.0, 10.92128207]], "pbc": [true, true, true], "a": 5.398874130000001, "b": 9.15836066, "c": 10.92128207,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.398874121821542,0.0,0.0002971681940391314],[-0.005373210008287931,9.158327400673846,-0.02409002524820056],[0.0,0.0,10.92128207]],"pbc":[true,true,true],"a":5.398874130000001,"b":9.15836066,"c":10.92128207,"alpha":90.1507102,"... | 1.196369 | 1.480507 | [
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cd-251023-8bc2c784e00848c7aebb563cd6382659 | K1 Ge3 Te6 | K3 Ge9 Te18 | R3 | 146 | -0.000604 | 2025-11-23 08:10:16 | 1,064 | 3.87446 | 3.983982 | 3.833027 | 0.109523 | 0.150955 | 0.041432 | 0.150955 | -35.385701 | 1.351272 | 1.558754 | 1.415591 | -35.978142 | 0.048033 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.062005014732414, 0.0, -1.2275227388198837], [-1.5045295408839487, 6.909421598824246, -1.2150836032682908], [0.0, 0.0, 7.15749849]], "pbc": [true, true, true], "a": 7.16789557, "b": 7.17496649, "c": 7.15749849, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.062005014732414,0.0,-1.2275227388198837],[-1.5045295408839487,6.909421598824246,-1.2150836032682908],[0.0,0.0,7.15749849]],"pbc":[true,true,true],"a":7.16789557,"b":7.17496649,"c":7.15749849,"alpha":99.75005338000001,"beta":9... | 1.441873 | 1.558754 | [
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cd-251023-96ad8cb03260477aaf4cfb5992004e41 | Rb4 Te2 Se4 | Rb8 Te4 Se8 | Aea2 | 41 | -0.004385 | 2025-11-22 21:35:35 | 1,064 | 2.829224 | 3.29394 | 3.774418 | 0.464715 | 0.480478 | 0.945194 | 0.945194 | -32.141334 | 0.534051 | 0.839011 | 1.200304 | -32.204342 | 0.022419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.8519556045042895, 0.0, -0.0045270456881021], [2.06388679201404, 6.534648166272327, 0.0062019188698622], [0.0, 0.0, 8.15860903]], "pbc": [true, true, true], "a": 6.851957099999999, "b": 6.85283108, "c": 8.15860903, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.8519556045042895,0.0,-0.00452704568810212],[2.06388679201404,6.534648166272327,0.006201918869862235],[0.0,0.0,8.15860903]],"pbc":[true,true,true],"a":6.851957099999999,"b":6.85283108,"c":8.15860903,"alpha":89.94814642,"beta":... | 0.857789 | 1.200304 | [
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cd-251023-bee403f4f0de447ab415d0823d519604 | Rb4 Sb8 | Rb4 Sb8 | C2/m | 12 | -0.000003 | 2025-11-23 02:44:46 | 1,064 | 3.356839 | 2.684941 | 2.79086 | 0.671898 | 0.105919 | 0.56598 | 0.671898 | -39.561004 | 0.990843 | 0.725677 | 0.924769 | -40.587246 | 0.047092 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.866188600435943, 0.0, 0.1664583689644852], [-0.0030408693192708, 8.711874252749045, 0.0249811888113202], [0.0, 0.0, 11.39123589]], "pbc": [true, true, true], "a": 4.8690348, "b": 8.711910600000001, "c": 11.39123589, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.866188600435943,0.0,0.16645836896448518],[-0.003040869319270757,8.711874252749045,0.024981188811320183],[0.0,0.0,11.39123589]],"pbc":[true,true,true],"a":4.8690348,"b":8.711910600000001,"c":11.39123589,"alpha":89.83570554,"be... | 0.88043 | 0.990843 | [
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cd-251023-f43da18a7f2446358a2dff69423c59b6 | Cs4 Te4 | Cs4 Te4 | Pnnm | 58 | -0.002175 | 2025-11-23 05:49:51 | 1,064 | 2.356833 | 2.090859 | 2.439862 | 0.265973 | 0.349003 | 0.083029 | 0.349003 | -22.688064 | 0.123131 | 0.083626 | 0.035022 | -23.218668 | 0.087213 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.573859671574083, 0.0, -0.0008733801720514], [0.0012366266351493, 5.205798254080383, 0.0143756948096895], [0.0, 0.0, 13.82418887]], "pbc": [true, true, true], "a": 5.5738597400000005, "b": 5.20581825, "c": 13.82418887,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.573859671574083,0.0,-0.0008733801720514306],[0.0012366266351492574,5.205798254080383,0.014375694809689511],[0.0,0.0,13.82418887]],"pbc":[true,true,true],"a":5.5738597400000005,"b":5.20581825,"c":13.82418887,"alpha":89.8417794... | 0.080593 | 0.123131 | [
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cd-251023-4e681ae304954408bf6497e5d6f48d83 | Cs6 Sb2 Se6 | Cs6 Sb2 Se6 | P2_1/m | 11 | 0.001266 | 2025-11-22 23:54:53 | 1,064 | 2.183452 | 2.298229 | 2.403273 | 0.114777 | 0.105044 | 0.219821 | 0.219821 | -47.708912 | 0.012824 | 0.016078 | 0.017955 | -47.730339 | 0.032731 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.251206272502952, 0.0, 0.012004906522391], [0.5054913677701403, 7.388496969622525, -0.0038879107169451], [0.0, 0.0, 11.71527162]], "pbc": [true, true, true], "a": 7.25121621, "b": 7.405769649999999, "c": 11.71527162, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.251206272502952,0.0,0.012004906522390998],[0.5054913677701403,7.388496969622525,-0.003887910716945108],[0.0,0.0,11.71527162]],"pbc":[true,true,true],"a":7.25121621,"b":7.405769649999999,"c":11.71527162,"alpha":90.030079370000... | 0.015619 | 0.017955 | [
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cd-251023-b5c583f8c85d469ca2b03cc2a2fc128d | In5 Hg1 Te8 | In5 Hg1 Te8 | P-42m | 111 | -0.000935 | 2025-11-22 23:13:08 | 1,064 | 3.489812 | 3.490128 | 3.289608 | 0.000316 | 0.200521 | 0.200205 | 0.200521 | -42.055608 | 0.149636 | 0.14998 | 0.181709 | -43.452408 | 0.021311 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.366123868394215, 0.0, 0.0020547717888969], [-0.0006874331002995, 6.362833154144211, 0.0010008885372259], [0.0, 0.0, 12.7301927]], "pbc": [true, true, true], "a": 6.3661242, "b": 6.36283327, "c": 12.7301927, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.366123868394215,0.0,0.0020547717888968735],[-0.0006874331002995281,6.362833154144211,0.0010008885372258863],[0.0,0.0,12.7301927]],"pbc":[true,true,true],"a":6.3661242,"b":6.36283327,"c":12.7301927,"alpha":89.99098724,"beta":8... | 0.160441 | 0.181709 | [
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cd-251023-73d1d3dcc0584752a14180922e6e3585 | Cs2 Cu4 Te2 Se2 | Cs4 Cu8 Te4 Se4 | Cmcm | 63 | -0.000018 | 2025-11-23 08:57:23 | 1,064 | 1.932259 | 1.968383 | 2.307789 | 0.036124 | 0.339406 | 0.37553 | 0.37553 | -34.610318 | 0.443988 | 0.235015 | 0.354105 | -36.044483 | 0.011599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.680780935781067, 0.0, 2.279336597676317], [0.0046700328158727, 5.74587221210464, -0.012787834264577], [0.0, 0.0, 8.15716505]], "pbc": [true, true, true], "a": 6.12100052, "b": 5.74588834, "c": 8.15716505, "alpha": 90.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.680780935781067,0.0,2.279336597676317],[0.004670032815872717,5.74587221210464,-0.012787834264577042],[0.0,0.0,8.15716505]],"pbc":[true,true,true],"a":6.12100052,"b":5.74588834,"c":8.15716505,"alpha":90.12751545,"beta":68.1375... | 0.344369 | 0.443988 | [
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cd-251023-960f5f0ef99045dc89bf845231580776 | K5 Rb1 Sn1 Bi1 Te6 | K5 Rb1 Sn1 Bi1 Te6 | P1 | 1 | null | 2025-11-22 21:34:11 | 1,064 | 3.221045 | 2.863563 | 2.757212 | 0.357482 | 0.106351 | 0.463833 | 0.463833 | -43.54818 | 0.236072 | 0.185992 | 0.230904 | -44.266148 | 0.018115 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.860719743689267, 0.0, 0.0165356892473048], [0.0373378510300957, 8.840685969346797, -0.2096737282085219], [0.0, 0.0, 14.19657381]], "pbc": [true, true, true], "a": 4.86074787, "b": 8.84325085, "c": 14.19657381, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.860719743689267,0.0,0.016535689247304804],[0.037337851030095674,8.840685969346797,-0.2096737282085219],[0.0,0.0,14.19657381]],"pbc":[true,true,true],"a":4.86074787,"b":8.84325085,"c":14.19657381,"alpha":91.35861187,"beta":89.... | 0.217656 | 0.236072 | [
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0.0... | 1 | 1 | 0.358984 | 0.15698 | 0.357218 | 0.157521 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-97cdd6d0f41f406ab1a5d4da53d094c0 | Rb6 Sb2 Te2 Se4 | Rb6 Sb2 Te2 Se4 | P-1 | 2 | 0.002139 | 2025-11-22 21:41:15 | 1,064 | 3.645703 | 2.353081 | 2.487321 | 1.292622 | 0.13424 | 1.158382 | 1.292622 | -46.306998 | 1.164494 | 0.041095 | 0.041993 | -46.383076 | 0.04952 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.950222184033857, 0.0, -0.0004358947086876], [-0.1478653413685211, 7.78538670725655, -0.1091451379672517], [0.0, 0.0, 12.38701932]], "pbc": [true, true, true], "a": 5.9502222, "b": 7.787555649999999, "c": 12.38701932, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.950222184033857,0.0,-0.0004358947086875957],[-0.14786534136852106,7.78538670725655,-0.10914513796725171],[0.0,0.0,12.38701932]],"pbc":[true,true,true],"a":5.9502222,"b":7.787555649999999,"c":12.38701932,"alpha":90.80304537000... | 0.415861 | 1.164494 | [
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cd-251023-90f42b9ac232411eb1a0d3336379eab5 | Ba4 Ge2 Te4 Se4 | Ba4 Ge2 Te4 Se4 | P2_1/m | 11 | 0.00001 | 2025-11-22 22:25:32 | 1,064 | 2.994017 | 2.941514 | 3.216767 | 0.052502 | 0.275253 | 0.222751 | 0.275253 | -60.1586 | 0.229424 | 0.079415 | 0.100458 | -60.457058 | 0.022857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.1211245890756585, 0.0, 0.0167761854708119], [0.0234509171422867, 7.441475151209247, -2.3810757709937116], [0.0, 0.0, 9.46275616]], "pbc": [true, true, true], "a": 7.12114435, "b": 7.81316992, "c": 9.46275616, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.1211245890756585,0.0,0.016776185470811927],[0.023450917142286698,7.441475151209247,-2.3810757709937116],[0.0,0.0,9.46275616]],"pbc":[true,true,true],"a":7.12114435,"b":7.81316992,"c":9.46275616,"alpha":107.74321816999999,"bet... | 0.136432 | 0.229424 | [
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0.0580... | 1 | 1 | 0.235587 | 0.25474 | 0.234166 | 0.255338 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b9119b18532d47b1b8be75db8d676d2c | Cs2 Rb4 As2 | Cs2 Rb4 As2 | Pm | 6 | -0.001189 | 2025-11-23 09:42:38 | 1,064 | 2.705815 | 2.241668 | 2.359978 | 0.464147 | 0.11831 | 0.345837 | 0.464147 | -16.858805 | 0.744267 | 1.284981 | 1.331389 | -17.06567 | 0.022909 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3096950796614975, 0.0, -0.004963928408314], [0.0001589590581895, 8.234944207648207, -4.501440656725324], [0.0, 0.0, 9.40698381]], "pbc": [true, true, true], "a": 5.309697399999999, "b": 9.38494934, "c": 9.40698381, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.3096950796614975,0.0,-0.004963928408313972],[0.00015895905818946328,8.234944207648207,-4.501440656725324],[0.0,0.0,9.40698381]],"pbc":[true,true,true],"a":5.309697399999999,"b":9.38494934,"c":9.40698381,"alpha":118.6621955299... | 1.120212 | 1.331389 | [
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-0.086... | 1 | 1 | 0.400541 | 0.672792 | 0.391796 | 0.668995 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
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