material_id stringlengths 6 42 | structure stringlengths 664 4.8k | formula stringlengths 3 23 | space_group_number int64 1 225 ⌀ | bandgap float64 0.45 8.34 ⌀ | dn float64 0 4.49 | n_diag_avg float64 1.31 8.43 ⌀ | k_1064 float64 0 5.74 ⌀ | shg float64 0 614 ⌀ |
|---|---|---|---|---|---|---|---|---|
noemd-2852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.3184012050368645, 0.0, 0.0], [-3.1592006025184323, 5.471895954864134, -0.0], [-0.0, 0.0, 8.415771242405766]], "pbc": [true, true, true], "a": 6.3184012050368645, "b": 6.3184012050368645, "c": 8.415771242405766, "alpha":... | Tl3I3O9 | 160 | 2.7133 | 0.245583 | 2.249148 | 0.007785 | 5.753265 |
noemd-5309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.792650320291943, 0.0, 0.0], [0.0, 6.741736758456084, 0.0], [0.0, 0.0, 5.42365631272384]], "pbc": [true, true, true], "a": 5.792650320291943, "b": 6.741736758456084, "c": 5.42365631272384, "alpha": 90.0, "beta": 90.0, "g... | Al4In4N8 | 33 | 1.4488 | 0.102295 | 2.622377 | 0.028053 | 3.935036 |
noemd-5698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.534211, 0.0, 0.0], [0.0, 5.534211, 0.0], [0.0, 0.0, 5.534211]], "pbc": [true, true, true], "a": 5.534211, "b": 5.534211, "c": 5.534211, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 169.49899976689505}, "sites":... | Ga4P4 | 216 | 1.5123 | 0 | 3.504509 | 0.038485 | 61.29259 |
noemd-5179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.410554112838657, 0.0, 0.0], [0.0, 6.410554112838657, -0.0], [-0.0, 0.0, 12.013458909071122]], "pbc": [true, true, true], "a": 6.410554112838657, "b": 6.410554112838657, "c": 12.013458909071122, "alpha": 90.0, "beta": 90... | Li4Ga4Te8 | 122 | 1.5983 | 0.081285 | 3.048186 | 0.03704 | 46.293236 |
noemd-5843 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.734010758866252, 0.0, 0.000127604219716], [0.0, 6.541572747925528, 0.0], [-1.8569137909284812, 0.0, 3.5575594397066053]], "pbc": [true, true, true], "a": 7.734010759918929, "b": 6.541572747925528, "c": 4.013023547649073... | Li6B4O8F2 | 8 | 6.4614 | 0.0493 | 1.586182 | 0.000671 | 0.09098 |
noemd-2580 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.4929670256396985, 0.0, 0.0002650268783036], [0.0, 7.742248453732908, 0.0], [-2.806287830837886, 0.0, 8.719804410982013]], "pbc": [true, true, true], "a": 7.49296703032671, "b": 7.742248453732908, "c": 9.160253291000755,... | K4Zn2Br8 | 4 | 3.7222 | 0.010352 | 1.77405 | 0.002629 | 1.030063 |
noemd-6730 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.643287570356431, 0.0, 0.0], [0.0, 4.934799928343017, 0.0], [0.0, 0.0, 4.988060487702263]], "pbc": [true, true, true], "a": 6.643287570356431, "b": 4.934799928343017, "c": 4.988060487702263, "alpha": 90.0, "beta": 90.0, ... | Hg2S2O8 | 31 | 1.3268 | 0.191258 | 2.068193 | 0.007067 | 9.746618 |
noemd-2356 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.875191039215626, 0.0, 0.0049219736755001], [0.0, 5.568909903238194, 0.0], [-1.7532610007223302, 0.0, 6.438891634174248]], "pbc": [true, true, true], "a": 6.875192801044615, "b": 5.568909903238194, "c": 6.673323730592799... | Bi2B6O12 | 5 | 3.8787 | 0.096952 | 1.895128 | 0.002918 | 2.568132 |
noemd-4972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.519308167428633, 0.0, 0.0], [0.0, 4.995282653432821, 0.0], [0.0, 0.0, 8.314866677198706]], "pbc": [true, true, true], "a": 2.519308167428633, "b": 4.995282653432821, "c": 8.314866677198706, "alpha": 90.0, "beta": 90.0, ... | Li2B2O2F4 | 38 | 6.8096 | 0.032688 | 1.448245 | 0 | 0.315801 |
noemd-1055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.691790382367753, 0.0, 5.9617803856e-06], [0.0, 6.353966287087409, 0.0], [-0.7120970803112728, 0.0, 6.826516446159403]], "pbc": [true, true, true], "a": 4.69179038237154, "b": 6.353966287087409, "c": 6.863556588349268, "... | Si1B4O8 | 6 | 5.4194 | 0.021085 | 1.480018 | 0.000759 | 0.721579 |
noemd-4943 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.6318622200654955, 0.0, -0.0001013120259004], [0.0, 4.365935823288342, 0.0], [-1.9131016849118712, 0.0, 7.157942754902728]], "pbc": [true, true, true], "a": 5.631862220976751, "b": 4.365935823288342, "c": 7.4091904105156... | Li2B4O4F6 | 4 | 7.0183 | 0.063995 | 1.468406 | 0.000511 | 0.665498 |
noemd-3731 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.13237953245307, -1.69152903e-08, 0.0], [-2.50908739e-08, 7.522885223489338, 0.0], [0.0, 0.0, 10.92340821335758]], "pbc": [true, true, true], "a": 8.13237953245307, "b": 7.522885223489338, "c": 10.92340821335758, "alpha"... | Rb4Ge4Cl12 | 33 | 2.8656 | 0.03295 | 1.9215 | 0.00527 | 2.75971 |
noemd-540 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.543282063190109, 0.0, 0.0], [0.0, 5.917428418237427, 0.0], [0.0, 0.0, 5.571858643637236]], "pbc": [true, true, true], "a": 8.543282063190109, "b": 5.917428418237427, "c": 5.571858643637236, "alpha": 90.0, "beta": 90.0, ... | K4P2O6F2 | 31 | 4.168 | 0.02248 | 1.481777 | 0.00076 | 0.480151 |
noemd-3568 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.466886016112168, 0.0, 7.38898876304e-05], [0.0, 7.75318826258913, 0.0], [-0.0129224646878943, 0.0, 5.524961973453784]], "pbc": [true, true, true], "a": 5.466886016611513, "b": 7.75318826258913, "c": 5.524977085762794, "... | Sr1Ca3Ti4O12 | 6 | 2.1518 | 0.019852 | 2.679689 | 0 | 1.681462 |
noemd-297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.915607, 0.0, 0.0], [0.0, 5.915607, 0.0], [0.0, 0.0, 10.860869]], "pbc": [true, true, true], "a": 5.915607, "b": 5.915607, "c": 10.860869, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 380.0696612369252}, "sites"... | Li4Al4Se8 | 122 | 2.9541 | 0.02028 | 2.39566 | 0.007755 | 7.251267 |
noemd-6749 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.022728183004903, -9.995892e-10, 0.0], [9.995892e-10, 6.022728183004903, 0.0], [0.0, 0.0, 11.835450731133152]], "pbc": [true, true, true], "a": 6.022728183004903, "b": 6.022728183004903, "c": 11.835450731133152, "alpha":... | In4Hg2Se8 | 82 | 0.6138 | 0.109625 | 3.287816 | 0.32795 | 82.353677 |
noemd-5954 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.712206667092619, 0.0, -0.0008404370556636], [0.0, 3.94701572939128, 0.0], [-2.904042979629443, 0.0, 9.374522092149475]], "pbc": [true, true, true], "a": 6.712206719708284, "b": 3.94701572939128, "c": 9.814027210260507, ... | Li2Zn1Ga2Se5 | 6 | 1.1291 | 0.060036 | 2.734623 | 0.025348 | 14.48374 |
noemd-4913 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.373526096464645, 4.356756e-10, 0.0], [-2.686763048609629, 4.6536101072191745, -0.0], [-0.0, 0.0, 4.835693948087123]], "pbc": [true, true, true], "a": 5.373526096464645, "b": 5.373526096464645, "c": 4.835693948087123, "a... | Li4B1O1F5 | 143 | 6.2997 | 0.021511 | 1.397416 | 0 | 0.255235 |
noemd-3040 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.427611491251926, 0.0, -0.000272191349865], [0.0, 3.94937477095532, 0.0], [-3.1302127099250043, 0.0, 9.853861382625947]], "pbc": [true, true, true], "a": 6.427611497015197, "b": 3.94937477095532, "c": 10.33909163115324, ... | Li2Mg1Ga2Se5 | 6 | 1.3181 | 0.038931 | 2.68506 | 0.022465 | 21.905515 |
noemd-4982 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.052956606226862, -8.745517e-10, -0.0001808935668223], [-5.399842e-10, 5.514609472687431, -3.0259221e-09], [-0.1757867440156237, -2.3764244e-09, 4.459866935168485]], "pbc": [true, true, true], "a": 9.052956608034144, "b"... | Li4B4O4F8 | 9 | 6.8291 | 0.01998 | 1.417331 | 0.000398 | 0.308711 |
noemd-3022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.218709664403288, 0.0, 0.0], [0.0, 6.218709664403288, 0.0], [0.0, 0.0, 6.238707146032573]], "pbc": [true, true, true], "a": 6.218709664403288, "b": 6.218709664403288, "c": 6.238707146032573, "alpha": 90.0, "beta": 90.0, ... | Rb1Ca1I3 | 99 | 3.5091 | 0.002546 | 1.925164 | 0.004424 | 0.71807 |
noemd-6157 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.979796699208583, 0.0, 0.0], [0.0, 6.272969833886293, 0.0], [0.0, 0.0, 10.55781893169073]], "pbc": [true, true, true], "a": 5.979796699208583, "b": 6.272969833886293, "c": 10.55781893169073, "alpha": 90.0, "beta": 90.0, ... | Na8As8 | 19 | 0.5396 | 0.229174 | 3.804376 | 0.479723 | 32.450779 |
noemd-2244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.1336465936608775, 5.42562e-11, 0.0], [-2.5668237967364713, 4.445868223867801, -0.0], [0.0, 0.0, 11.45647435726708]], "pbc": [true, true, true], "a": 5.1336465936608775, "b": 5.1336467221157775, "c": 11.45647435726708, "... | Al3As3O12 | 152 | 3.8674 | 0.011358 | 1.707361 | 0.001648 | 1.136363 |
noemd-6133 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.104185499190806, 0.0, 0.0], [0.0, 6.619655378184811, 0.0], [0.0, 0.0, 11.437359439003448]], "pbc": [true, true, true], "a": 6.104185499190806, "b": 6.619655378184811, "c": 11.437359439003448, "alpha": 90.0, "beta": 90.0... | K8P8 | 19 | 0.9942 | 0.794822 | 2.919323 | 0.179418 | 1.817308 |
noemd-5087 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.436756919417659, 0.0, 8.11974462718e-05], [0.0, 5.463207106471345, 0.0], [-1.8611269737165042, 0.0, 6.584012059717604]], "pbc": [true, true, true], "a": 6.436756919929798, "b": 5.463207106471345, "c": 6.842003245746234,... | Y2P2O4F8 | 8 | 5.618 | 0.073587 | 1.566999 | 0 | 0.702392 |
noemd-415 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.884105312304362, 0.0, -9.48176535558e-05], [0.0, 4.844782561484364, 0.0], [-4.125878291650393, 0.0, 7.574772942131458]], "pbc": [true, true, true], "a": 5.884105313068318, "b": 4.844782561484364, "c": 8.625546753821396,... | K2P2O4F4 | 7 | 5.2111 | 0.058284 | 1.459833 | 0.000632 | 0.850678 |
noemd-563 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.52807096302863, 3.5218272e-09, 0.0], [-2.7640354845643067, 4.787449886144986, -0.0], [0.0, 0.0, 6.834218856037512]], "pbc": [true, true, true], "a": 5.52807096302863, "b": 5.52807096302863, "c": 6.834218856037512, "alph... | Na3B3O3F6 | 145 | 5.8521 | 0.009417 | 1.405502 | 0.000437 | 0.37205 |
noemd-362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.832347414717868, 0.0, -5.29887481917e-05], [0.0, 4.494361429196249, 0.0], [-0.2157166587882096, 0.0, 5.951035474961787]], "pbc": [true, true, true], "a": 5.832347414958579, "b": 4.494361429196249, "c": 5.954943904112986... | Be2P2O6F2 | 4 | 6.271 | 0.018991 | 1.536591 | 0 | 0.559799 |
noemd-301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.9626901829450643, 0.0, 0.0], [0.0, 7.298793943129209, 7.5915005e-09], [0.0, 8.6609697e-09, 6.672434673346737]], "pbc": [true, true, true], "a": 3.9626901829450643, "b": 7.298793943129209, "c": 6.672434673346737, "alpha"... | Li2Ga2Se4 | 26 | 1.3342 | 0.101734 | 2.654031 | 0.024185 | 23.724291 |
noemd-2088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.225090176669321, 0.0, -0.0], [-2.6125450883346604, 4.525060830060152, 0.0], [-0.0, 0.0, 8.853660159324445]], "pbc": [true, true, true], "a": 5.225090176669321, "b": 5.225090176669321, "c": 8.853660159324445, "alpha": 90... | K2Al2Si2O8 | 159 | 4.503 | 0.006174 | 1.596475 | 0.000915 | 0.466316 |
noemd-340 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.432379342398211, 0.0, -2.49650151096e-05], [0.0, 9.044555007899929, 0.0], [-2.2160192992259753, 0.0, 3.8518360320599974]], "pbc": [true, true, true], "a": 4.432379342468518, "b": 9.044555007899929, "c": 4.44380269053630... | Na2B4O6F2 | 4 | 5.1336 | 0.080487 | 1.541086 | 0.000735 | 0.251488 |
noemd-1316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.236930727113782, 0.0, 0.0], [0.0, 24.319260493655662, 0.0], [0.0, 0.0, 5.971981385368522]], "pbc": [true, true, true], "a": 4.236930727113782, "b": 24.319260493655662, "c": 5.971981385368522, "alpha": 90.0, "beta": 90.0... | Cs6Li4Cl10 | 44 | 4.9682 | 0.001684 | 1.713235 | 0.001542 | 0.160299 |
noemd-6131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.023689768718482, 0.0, 0.0], [-4.511844884359241, 7.814744575579929, 0.0], [0.0, -0.0, 6.119912146576079]], "pbc": [true, true, true], "a": 9.023689768718482, "b": 9.02368976871848, "c": 6.119912146576079, "alpha": 90.0,... | K6Se6 | 189 | 0.6841 | 0.504751 | 2.073977 | 0.023801 | 0.012822 |
noemd-1364 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.051445315146046, -0.0, -0.0], [-2.525722657573023, 4.374680433783795, 0.0], [0.0, -0.0, 11.155424212368963]], "pbc": [true, true, true], "a": 5.051445315146046, "b": 5.051445717882011, "c": 11.155424212368963, "alpha": ... | Al3P3O12 | 152 | 5.6267 | 0.00331 | 1.570361 | 0.000743 | 0.420819 |
noemd-3123 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.815861071064126, 0.0, 0.0003205462510517], [0.0, 4.136514693064034, 0.0], [-0.0997882518127692, 0.0, 14.96686876306222]], "pbc": [true, true, true], "a": 6.815861078601684, "b": 4.136514693064034, "c": 14.96720141729667... | Li2Mg4Ga2Se8 | 6 | 1.1038 | 0.033575 | 2.48892 | 0.033918 | 11.152182 |
noemd-257 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.970894383315077, 0.0, 2.192178292e-07], [0.0, 8.357080527050842, 0.0], [2.131559454e-07, 0.0, 6.665824040294006]], "pbc": [true, true, true], "a": 6.9708943833150805, "b": 8.357080527050842, "c": 6.665824040294009, "alp... | Li4Ga4Se8 | 33 | 2.0449 | 0.036911 | 2.620513 | 0.014756 | 23.419641 |
noemd-4713 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.428204619958879, 0.0, 0.0], [0.0, 5.428204619958879, -0.0], [0.0, 0.0, 5.4291967327161474]], "pbc": [true, true, true], "a": 5.428204619958879, "b": 5.428204619958879, "c": 5.4291967327161474, "alpha": 90.0, "beta": 90.... | Rb1Ca1Cl3 | 99 | 4.95 | 0.00003 | 1.693893 | 0.00164 | 0.038248 |
noemd-166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.483711922637364, 9.265622e-10, -0.0001094324000806], [8.134486e-10, 5.040306407186056, 5.460591e-10], [-1.7211869303090015, 4.59933e-10, 6.218494950411862]], "pbc": [true, true, true], "a": 5.483711923729276, "b": 5.040... | Li2B6O10 | 4 | 5.9437 | 0.043663 | 1.657542 | 0.000941 | 1.26278 |
noemd-503 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.31936002021999, 0.0, 0.000122404278927], [0.0, 6.988389247456288, 0.0], [-2.36567654253044, 0.0, 4.876457594684557]], "pbc": [true, true, true], "a": 5.3193600216283174, "b": 6.988389247456288, "c": 5.419987470154841, "... | Na4P2O6F2 | 4 | 4.5258 | 0.029695 | 1.538173 | 0.000844 | 0.383633 |
noemd-3278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.462843350912722, 0.0, 5.55632721263e-05], [0.0, 6.565445392421657, 0.0], [-3.6882028980548474, 0.0, 6.118566704679632]], "pbc": [true, true, true], "a": 11.462843351047386, "b": 6.565445392421657, "c": 7.14420738338651... | Ga8S12 | 9 | 1.6293 | 0.037556 | 2.63631 | 0.013557 | 18.029708 |
noemd-2075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.591324930256091, 0.0, 0.0], [0.0, 6.348858255734464, 0.0], [0.0, 0.0, 6.412069123438694]], "pbc": [true, true, true], "a": 7.591324930256091, "b": 6.348858255734464, "c": 6.412069123438694, "alpha": 90.0, "beta": 90.0, ... | Rb4C4N4O4 | 46 | 4.5257 | 0.222252 | 1.634458 | 0.00133 | 0.276153 |
noemd-2664 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.6324669637070235, 2.081933e-09, 0.0], [-2.816233483656519, 4.877859475505919, -0.0], [0.0, -0.0, 5.018500741283554]], "pbc": [true, true, true], "a": 5.6324669637070235, "b": 5.632466963707023, "c": 5.018500741283554, "... | Mg1I2O6 | 143 | 3.436 | 0.293718 | 2.122052 | 0.005322 | 2.752346 |
noemd-5711 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.0945623078743494, 0.0, -0.0], [-1.5472811539371747, 2.679969572212988, -0.0], [-0.0, 0.0, 20.23790148768926]], "pbc": [true, true, true], "a": 3.0945623078743494, "b": 3.0945623078743494, "c": 20.23790148768926, "alpha"... | Si8C8 | 186 | 1.7287 | 0.038654 | 2.738463 | 0.005899 | 11.897985 |
noemd-6114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.821270922491747, 0.0, 0.0], [-1.9106354612458736, 3.3093176936206494, -0.0], [0.0, -0.0, 6.332038805204603]], "pbc": [true, true, true], "a": 3.821270922491747, "b": 3.821270922491747, "c": 6.332038805204603, "alpha": 9... | Cu2Cl2 | 186 | 0.5608 | 0.063636 | 2.236248 | 0.199234 | 4.628291 |
noemd-1592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.090517251103383, 0.0, 0.0], [0.0, 4.090517251103383, 0.0], [0.0, 0.0, 6.169225211193421]], "pbc": [true, true, true], "a": 4.090517251103383, "b": 4.090517251103383, "c": 6.169225211193421, "alpha": 90.0, "beta": 90.0, ... | Cd1Cl2 | 115 | 3.2621 | 0.0135 | 1.766753 | 0.003001 | 3.800395 |
noemd-5101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.438330002469169, 0.0, -9.00989995832e-05], [0.0, 8.263578752947163, 0.0], [-0.8597026797541499, 0.0, 7.53109112133612]], "pbc": [true, true, true], "a": 4.438330003383683, "b": 8.263578752947163, "c": 7.5800014627600305... | Y2P2O4F8 | 4 | 6.0543 | 0.041832 | 1.485589 | 0 | 0.291915 |
noemd-6499 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.7512257191611305, 0.0, 0.0], [0.0, 6.890649041895902, 0.0], [0.0, 0.0, 6.602027070389671]], "pbc": [true, true, true], "a": 7.7512257191611305, "b": 6.890649041895902, "c": 6.602027070389671, "alpha": 90.0, "beta": 90.0... | Ag6P2S8 | 31 | 0.988 | 0.051131 | 2.904203 | 0.040433 | 23.421987 |
noemd-318 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.175393, 0.0, 0.0], [0.0, 13.25389, 0.0], [0.0, 0.0, 7.881764]], "pbc": [true, true, true], "a": 6.175393, "b": 13.25389, "c": 7.881764, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 645.1064585225963}, "sites": ... | Cs4Al4Se8 | 40 | 2.6199 | 0.10454 | 2.0575 | 0.005621 | 1.85776 |
noemd-2619 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.387543108542827, -0.0, 0.0], [-2.1937715542714136, 3.7997237921974327, 0.0], [0.0, 0.0, 7.0851699726368915]], "pbc": [true, true, true], "a": 4.387543108542827, "b": 4.387543108542827, "c": 7.0851699726368915, "alpha": ... | Li2I1Br1 | 156 | 4.0783 | 0.008886 | 1.831565 | 0.002695 | 0.355237 |
noemd-2769 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.202249418056289, 0.0, 0.0], [-2.6011247090281446, 4.505280152859559, 0.0], [-0.0, 0.0, 9.540451346048059]], "pbc": [true, true, true], "a": 5.202249418056289, "b": 5.202249418056289, "c": 9.540451346048059, "alpha": 90.... | Sr3C3O9 | 155 | 4.5497 | 0.190777 | 1.677874 | 0.001325 | 2.525929 |
noemd-3957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.9827013119862453, 0.0, 0.0], [0.0, 5.784630198716089, 0.0], [0.0, 0.0, 5.818206138585522]], "pbc": [true, true, true], "a": 3.9827013119862453, "b": 5.784630198716089, "c": 5.818206138585522, "alpha": 90.0, "beta": 90.0... | K2Nb2O6 | 38 | 2.1941 | 0.171354 | 2.395794 | 0 | 8.24411 |
noemd-5964 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.064117150950314, 0.0, 0.0], [0.0, 8.205445299621362, 0.0], [0.0, 0.0, 5.755545698819246]], "pbc": [true, true, true], "a": 4.064117150950314, "b": 8.205445299621362, "c": 5.755545698819246, "alpha": 90.0, "beta": 90.0, ... | Li1Zn2Ga1Se4 | 25 | 0.7696 | 0.176478 | 2.878681 | 0.099773 | 41.952126 |
noemd-323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.35529, 0.0, 0.0], [0.0, 13.235937, 0.0], [0.0, 0.0, 7.791976]], "pbc": [true, true, true], "a": 6.35529, "b": 13.235937, "c": 7.791976, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 655.4471362608068}, "sites": ... | Cs4Ga4Se8 | 40 | 2.3066 | 0.165732 | 2.17861 | 0.008506 | 2.082348 |
noemd-5973 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.690036624169441, 0.0, 0.0001508282997032], [0.0, 11.300224453153522, 0.0], [-3.285153686237011, 0.0, 5.665248203809202]], "pbc": [true, true, true], "a": 6.690036625869669, "b": 11.300224453153522, "c": 6.5488374504915,... | Li2Zn4Ga2Se8 | 8 | 1.5627 | 0.016291 | 2.691054 | 0.024243 | 32.110907 |
noemd-6845 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.172504815188803, 0.0, 0.0], [-2.0862524075944013, 3.613495167366397, -0.0], [0.0, 0.0, 6.780929356006131]], "pbc": [true, true, true], "a": 4.172504815188803, "b": 4.172504815188803, "c": 6.780929356006131, "alpha": 90.... | Li2Be2Sb2 | 186 | 0.8784 | 0.122016 | 3.991435 | 0.007392 | 74.615709 |
noemd-5008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.88744831896131, 0.0, 5.94961421797e-05], [0.0, 4.671732289973394, 0.0], [-1.625977619328308, 0.0, 4.585095196743501]], "pbc": [true, true, true], "a": 9.887448319140315, "b": 4.671732289973394, "c": 4.86486394277958, "a... | Li4B4O4F8 | 5 | 6.6297 | 0.016186 | 1.442963 | 0.000442 | 0.26178 |
noemd-653 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.474370672636615, 0.0, -4.05088233583e-05], [0.0, 4.628757242376331, 0.0], [-2.696903910537374, 0.0, 6.494004516820963]], "pbc": [true, true, true], "a": 6.474370672763342, "b": 4.628757242376331, "c": 7.031741275613236,... | Sr2B4O6F4 | 7 | 5.2728 | 0.021238 | 1.602624 | 0.000789 | 0.509172 |
noemd-6323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.67043370887964, 0.0, 0.0], [0.0, 6.3460989229954, 4.608664811e-07], [0.0, 4.516916441e-07, 6.223813155027222]], "pbc": [true, true, true], "a": 7.67043370887964, "b": 6.346098922995417, "c": 6.223813155027239, "alpha": ... | Cu4Ag2P2S8 | 31 | 1.0258 | 0.090224 | 3.251632 | 0.075755 | 18.203268 |
noemd-1177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.387330375037888, 0.0, 0.0], [0.0, 4.387330375037888, 0.0], [-0.0, 0.0, 14.558113065461749]], "pbc": [true, true, true], "a": 4.387330375037888, "b": 4.387330375037888, "c": 14.558113065461749, "alpha": 90.0, "beta": 90.... | Ba3Sr1Cl4F4 | 99 | 5.3506 | 0.011472 | 1.770109 | 0.001508 | 0.323397 |
noemd-3094 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[15.469711300262922, 0.0, 0.0001927841111572], [0.0, 3.9511624069727405, 0.0], [-0.0490512322412374, 0.0, 6.431933867073439]], "pbc": [true, true, true], "a": 15.469711301464162, "b": 3.9511624069727405, "c": 6.43212090167... | Li2Mg4Ga2Se8 | 8 | 1.1525 | 0.128045 | 2.636409 | 0.018472 | 21.649543 |
noemd-3426 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.209742605104446, -3.32415573585e-05, 0.0003071848671519], [-0.0240113773516741, 5.565024275607183, -0.0002275789420485], [-0.0179861550039382, -0.6894536580318631, 7.6168372580038035]], "pbc": [true, true, true], "a": 5... | Li2Nb4Zn1O12 | 1 | 2.979 | 0.07675 | 2.469291 | 0 | 8.747324 |
noemd-4999 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.229760285434918, 0.0, -4.64540473549e-05], [0.0, 4.354780207090604, 0.0], [-2.5875387470071822, 0.0, 4.877698385543691]], "pbc": [true, true, true], "a": 5.229760285641235, "b": 4.354780207090604, "c": 5.521530431646558... | Li2B2O2F4 | 4 | 6.6985 | 0.029225 | 1.427696 | 0 | 0.426779 |
noemd-6280 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.4184413778520675, -0.001145892309428, -0.0006163969799961], [-0.0055597937245583, 7.668194034969205, -0.0009516275176557], [-0.0045826920833709, -2.941916933104737, 9.009054882147968]], "pbc": [true, true, true], "a": 7... | Ba4Ge2Te5Se3 | 1 | 0.6996 | 0.275365 | 3.093291 | 0.184137 | 10.809229 |
noemd-3539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.970330114145571, -5.2413347499e-06, -9.59515786373e-05], [-2.8764421867884042, 6.866915976804151, 5.74131671872e-05], [-0.5836199098517358, -2.525983803807979, 7.788010597891716]], "pbc": [true, true, true], "a": 5.9703... | K1Au1I4O12 | 1 | 2.1921 | 0.310126 | 2.264711 | 0.01021 | 3.487307 |
noemd-5394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.086899563772863, -0.0, 0.0], [0.0, 6.086899563772863, 0.0], [0.0, 0.0, 6.086899563772863]], "pbc": [true, true, true], "a": 6.086899563772863, "b": 6.086899563772863, "c": 6.086899563772863, "alpha": 90.0, "beta": 90.0,... | Zn1Cd3Se4 | 215 | 0.5976 | 0 | 3.030636 | 0.274572 | 46.947082 |
noemd-3054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.448586534100814, 0.0, -0.0001191135260948], [0.0, 3.89128968007574, 0.0], [-3.209079371027265, 0.0, 5.787015198273747]], "pbc": [true, true, true], "a": 6.448586535200903, "b": 3.89128968007574, "c": 6.6172301844959325,... | Li1Mg1Ga1Se3 | 6 | 1.336 | 0.103441 | 2.677453 | 0.017557 | 25.133804 |
noemd-2431 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.786739187773916, 0.0, 0.0113935373377386], [0.0, 4.886828612088431, 0.0], [-3.35498603459227, 0.0, 8.082350356306396]], "pbc": [true, true, true], "a": 6.786748751468498, "b": 4.886828612088431, "c": 8.751018145015772, ... | Cs2As2F8 | 4 | 4.612 | 0.036464 | 1.567063 | 0.001374 | 0.48745 |
noemd-6452 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.88537222333415, 0.0, 0.0], [0.0, 5.88537222333415, 0.0], [0.0, 0.0, 11.404181981565529]], "pbc": [true, true, true], "a": 5.88537222333415, "b": 5.88537222333415, "c": 11.404181981565529, "alpha": 90.0, "beta": 90.0, "g... | Zn4Ga2Ag2Se8 | 121 | 0.6026 | 0.000646 | 3.1684 | 0.184083 | 42.216983 |
noemd-5847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.34999384257291, 0.0, 3.318688758e-07], [0.0, 14.028230268332207, 0.0], [-0.3472135295169821, 0.0, 3.1580694643786367]], "pbc": [true, true, true], "a": 4.349993842572922, "b": 14.028230268332207, "c": 3.1770993023385987... | Li6B4O8F2 | 8 | 5.5511 | 0.109106 | 1.600297 | 0.000954 | 0.846284 |
noemd-6448 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.536310658747893, -3.4940489e-08, -0.0003632132128978], [-3.59993195e-08, 5.565117949169795, -3.54032138e-08], [-5.40606517940579, -1.11724005e-08, 7.010326139184085]], "pbc": [true, true, true], "a": 5.536310670662311, ... | Zn2Si2Ag4O8 | 7 | 0.5851 | 0.02745 | 2.222235 | 0.155758 | 2.920075 |
noemd-1544 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.692846643942434, 0.0, 0.0], [0.0, 5.692846643942434, 0.0], [0.0, 0.0, 5.692846643942434]], "pbc": [true, true, true], "a": 5.692846643942434, "b": 5.692846643942434, "c": 5.692846643942434, "alpha": 90.0, "beta": 90.0, ... | Mg4S4 | 216 | 3.3695 | 0 | 2.13318 | 0.004777 | 1.798966 |
noemd-6713 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.781905478517834, 0.0, 0.0], [0.0, 5.781905478517834, 0.0], [0.0, -0.0, 10.65948759711568]], "pbc": [true, true, true], "a": 5.781905478517834, "b": 5.781905478517834, "c": 10.65948759711568, "alpha": 90.0, "beta": 90.0,... | Ga4Ag4S8 | 122 | 0.8923 | 0.031502 | 2.906833 | 0.133661 | 23.717665 |
noemd-3136 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.776853890306556, 0.0, -3.83309653517e-05], [0.0, 3.990026240832355, 0.0], [-3.0874103742241803, 0.0, 13.06293475560078]], "pbc": [true, true, true], "a": 6.776853890414959, "b": 3.990026240832355, "c": 13.42283007595454... | Li2Mg3Ga2Se7 | 6 | 1.1422 | 0.044286 | 2.620773 | 0.023513 | 12.279983 |
noemd-5823 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.053043333336334, 0.0, 0.0003151501394038], [0.0, 3.310412533967234, 0.0], [-2.9366478766014987, 0.0, 6.49736702391149]], "pbc": [true, true, true], "a": 7.053043340377239, "b": 3.310412533967234, "c": 7.130194877740759,... | Li5B1O3F2 | 6 | 3.6342 | 0.055921 | 1.415467 | 0.000831 | 0.774035 |
noemd-4307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.2339253968006485, -2.36535227915e-05, 4.42023298541e-05], [-1.0010491818515175, 6.176516553627785, 2.91768646302e-05], [-1.01853912788579, -1.24844060771116, 6.125435449100311]], "pbc": [true, true, true], "a": 6.233925... | Zr7N4O8 | 1 | 2.8758 | 0.017839 | 2.647859 | 0 | 4.49318 |
noemd-3149 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.6391258510908076, 0.0, -0.0002096628456839], [0.0, 3.970982890946581, 0.0], [-3.0579457840359785, 0.0, 9.84378039815397]], "pbc": [true, true, true], "a": 6.639125854401372, "b": 3.970982890946581, "c": 10.3078147512061... | Li3Mg2Ga1Se5 | 6 | 1.7529 | 0.131216 | 2.496369 | 0.013273 | 21.666737 |
noemd-4172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.652642376399978, 0.0, 0.0], [0.0, 7.203659052673087, 0.0], [0.0, 0.0, 5.391993653165988]], "pbc": [true, true, true], "a": 5.652642376399978, "b": 7.203659052673087, "c": 5.391993653165988, "alpha": 90.0, "beta": 90.0, ... | Na4Ga4O8 | 33 | 2.7572 | 0.009325 | 1.814518 | 0.00393 | 1.604033 |
noemd-7073 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.9200269147487337, 2.23775534823e-05, -0.0004964293375584], [1.8852077464647772, 7.136835582852151, 0.0002136143639219], [1.687362007484122, 0.2444416076911359, 7.258905213475818]], "pbc": [true, true, true], "a": 3.9200... | Tl1Cu7S4 | 1 | 0.791 | 0.259304 | 4.081196 | 0.530727 | 24.744729 |
noemd-5965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.802607312188, 0.0, 0.0], [0.0, 5.802607312188, 0.0], [0.0, 0.0, 11.301670914834638]], "pbc": [true, true, true], "a": 5.802607312188, "b": 5.802607312188, "c": 11.301670914834638, "alpha": 90.0, "beta": 90.0, "gamma": 9... | Li2Zn4Ga2Se8 | 121 | 1.551 | 0.02725 | 2.77777 | 0.023209 | 24.365632 |
noemd-3221 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.139202424054508, 0.0, 0.0], [-3.569601212027254, 6.182730661990648, 0.0], [0.0, -0.0, 5.1388217223515]], "pbc": [true, true, true], "a": 7.139202424054508, "b": 7.139202424054508, "c": 5.1388217223515, "alpha": 90.0, "b... | K6O6 | 189 | 2.0907 | 0.143138 | 1.672936 | 0.002448 | 0.04749 |
noemd-242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.462750520097032, 0.0, 0.0], [0.0, 4.412305630031183, 0.0], [-2.2986606641957197, 0.0, 6.775609163005592]], "pbc": [true, true, true], "a": 5.462750520097032, "b": 4.412305630031183, "c": 7.154908830930416, "alpha": 90.0... | Li2B4O6F2 | 4 | 5.3087 | 0.09614 | 1.506592 | 0.000715 | 1.028839 |
noemd-5916 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.157680185996231, 0.0, 0.0004204285976158], [0.0, 7.1999978511572005, 0.0], [-3.0844165051467827, 0.0, 5.900194407216808]], "pbc": [true, true, true], "a": 7.157680198343821, "b": 7.1999978511572005, "c": 6.6577713403341... | Li2Zn2Ga2Se6 | 7 | 1.5887 | 0.09762 | 2.74743 | 0.023457 | 22.193444 |
noemd-6508 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.652379089037639, 0.0, 0.0], [-0.0, 5.652379089037639, 0.0], [-0.0, 0.0, 11.159163929570358]], "pbc": [true, true, true], "a": 5.652379089037639, "b": 5.652379089037639, "c": 11.159163929570358, "alpha": 90.0, "beta": 90... | Al4Cu4Se8 | 122 | 0.856 | 0.039865 | 3.047506 | 0.092287 | 7.297586 |
noemd-5943 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[13.896670063007768, 0.0, 0.0002829677519999], [0.0, 4.024617738875296, 0.0], [-2.7389742997259776, 0.0, 9.269686338849484]], "pbc": [true, true, true], "a": 13.896670065888701, "b": 4.024617738875296, "c": 9.6658711472485... | Li4Zn2Ga4Se10 | 8 | 1.4551 | 0.092739 | 2.618568 | 0.020039 | 10.681718 |
noemd-6112 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.130310264564782, 0.0, 0.0], [0.0, 11.791962782211465, 1.42085787e-08], [0.0, -1.17973036e-08, 8.523206043532058]], "pbc": [true, true, true], "a": 8.130310264564782, "b": 11.791962782211465, "c": 8.523206043532058, "alp... | Cs8Se12 | 36 | 0.7285 | 0.857312 | 2.501526 | 0.2225 | 54.967529 |
noemd-5761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.581771805149037, 0.0, 0.0], [-3.7908859025745185, 6.5660069889556665, 0.0], [0.0, 0.0, 5.948751892714368]], "pbc": [true, true, true], "a": 7.581771805149037, "b": 7.581771805149037, "c": 5.948751892714368, "alpha": 90.... | Ag6Mo2Cl1O7F3 | 156 | 1.5765 | 0.108311 | 2.493513 | 0.017155 | 5.701293 |
noemd-6346 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.855056730916383, -8.319799e-10, 0.0], [8.319799e-10, 5.855056730916383, 0.0], [0.0, -0.0, 11.126233893663231]], "pbc": [true, true, true], "a": 5.855056730916383, "b": 5.855056730916383, "c": 11.126233893663231, "alpha"... | In2Ga2Ag4S8 | 82 | 0.5764 | 0.158485 | 3.001255 | 0.261425 | 26.504951 |
noemd-3057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[13.74279303694368, 0.0, 0.0008767776560015], [0.0, 4.081911799670441, 0.0], [-2.5707661740573116, 0.0, 5.366962818574495]], "pbc": [true, true, true], "a": 13.742793064912489, "b": 4.081911799670441, "c": 5.95089309411943... | Li2Mg2Ga2Se6 | 8 | 1.4618 | 0.030234 | 2.549804 | 0.017169 | 17.10794 |
noemd-1993 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.163908219975969, 0.0, 0.0], [0.0, 5.163908219975969, -0.0], [0.0, 0.0, 6.828710710218609]], "pbc": [true, true, true], "a": 5.163908219975969, "b": 5.163908219975969, "c": 6.828710710218609, "alpha": 90.0, "beta": 90.0,... | Li4Ca2Ge2O8 | 121 | 3.9623 | 0.012097 | 1.884287 | 0 | 1.176439 |
noemd-6460 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.9598613182368, 0.0, 0.0014319626757735], [0.0, 5.4707986950888925, 0.0], [-2.490248804916767, 0.0, 4.896487967378429]], "pbc": [true, true, true], "a": 11.959861403961755, "b": 5.4707986950888925, "c": 5.49335357728511... | Zn4Si4As2P6 | 5 | 1.2877 | 0.034857 | 3.585835 | 0.032612 | 45.004332 |
noemd-339 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.408060603830887, -1.3085688e-09, 4.94882955268e-05], [-1.8551189e-09, 6.134152283167288, -2.723411e-10], [-4.343770335978162, 9.847775e-10, 5.595714607224125]], "pbc": [true, true, true], "a": 4.408060604108685, "b": 6.... | Na2B4O6F2 | 7 | 5.5964 | 0.035156 | 1.548164 | 0.00074 | 0.659442 |
noemd-692 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.35118136840265, -5.30317e-11, 0.0], [-2.1755906841553982, 3.7682336015367475, -0.0], [0.0, 0.0, 8.382626918857051]], "pbc": [true, true, true], "a": 4.35118136840265, "b": 4.35118136840265, "c": 8.382626918857051, "alph... | Be2B4O6F4 | 173 | 7.9041 | 0.02518 | 1.602149 | 0 | 0.394224 |
noemd-29 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.589723279892105, 0.0, 8.278739322e-07], [0.0, 5.886737120648328, 0.0], [-0.9497429759558348, 0.0, 5.638501990238601]], "pbc": [true, true, true], "a": 4.58972327989218, "b": 5.886737120648328, "c": 5.717929381716962, "a... | Na1B4O6F1 | 6 | 5.3169 | 0.10025 | 1.512444 | 0.000745 | 0.915969 |
noemd-6103 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.389458101188158, 0.0, 0.0], [-2.194729050594079, 3.8013822244763493, 0.0], [0.0, -0.0, 7.165708123166331]], "pbc": [true, true, true], "a": 4.389458101188158, "b": 4.389458101188158, "c": 7.165708123166331, "alpha": 90.... | Cd2Se2 | 186 | 0.5313 | 0.123906 | 2.738405 | 0.292982 | 57.597758 |
noemd-7026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.013459499270016, 0.0, 0.0], [0.0, 6.750361988917998, 0.0], [0.0, 0.0, 13.232262632620731]], "pbc": [true, true, true], "a": 4.013459499270016, "b": 6.750361988917998, "c": 13.232262632620731, "alpha": 90.0, "beta": 90.0... | Sc4Ag4Se8 | 19 | 0.7382 | 0.169702 | 3.906151 | 0.144588 | 1.276819 |
noemd-1636 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.417877487361467, 1.318326193e-07, -1.77092954503e-05], [7.62493269e-08, 6.535306726064824, 2.85156495e-08], [-3.6930655752989807, -1.74743337e-08, 6.017532499217109]], "pbc": [true, true, true], "a": 11.417877487375202... | Al8S12 | 9 | 2.8153 | 0.027573 | 2.36045 | 0.006269 | 4.745353 |
noemd-4452 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.860742976559936, 0.0, -0.0586467517400913], [0.0, 7.863789547305725, 0.0], [-2.753499544595291, 0.0, 6.971758248805237]], "pbc": [true, true, true], "a": 7.860961746823732, "b": 7.863789547305725, "c": 7.495810351247578... | Be2Al4Se8 | 8 | 2.4857 | 0.146622 | 2.229398 | 0 | 3.013577 |
noemd-6350 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.589672181179738, 0.0, 0.0002424765383795], [0.0, 6.461074298312058, 0.0], [-2.2216962062886814, 0.0, 9.422606871845693]], "pbc": [true, true, true], "a": 6.589672185640876, "b": 6.461074298312058, "c": 9.680984159391604... | K2Cu8As2S8 | 4 | 1.2766 | 0.10966 | 3.239895 | 0.058549 | 10.168376 |
noemd-3408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.364326534527186, 0.0, -0.0], [0.0, 5.364326534527186, 0.0], [0.0, 0.0, 4.629216962537939]], "pbc": [true, true, true], "a": 5.364326534527186, "b": 5.364326534527186, "c": 4.629216962537939, "alpha": 90.0, "beta": 90.0,... | Na1Ti2Bi1O6 | 99 | 2.2398 | 0.003255 | 2.455251 | 0.009276 | 6.346145 |
noemd-1942 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.232580627059746, 3.78973306149e-05, 7.98579234968e-05], [2.5824393631303173, 6.30611164537534, -3.79457804146e-05], [2.4867524934413807, -0.366762356510528, 6.38020778005852]], "pbc": [true, true, true], "a": 5.23258062... | K2Zn1Si3O8 | 1 | 3.8901 | 0.005364 | 1.641011 | 0.001205 | 0.638033 |
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