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{
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"structure_string": "Li5 Nb2 Fe5 O12\n1.0\n4.540729 2.570244 0.000000\n-4.540729 2.570244 0.000000\n0.000000 1.937214 9.905016\nLi Nb Fe O\n5 2 5 12\ndirect\n0.167018 0.316135 0.744238 Li\n0.315637 0.176081 0.258398 Li\n0.683865 0.832982 0.255762 Li\n0.823919 0.684363 0.741602 Li\n0.923670 0.076330 0.500000 Li\n0.249901 0.750099 0.500000 Nb\n0.735662 0.264338 0.000000 Nb\n0.087577 0.912423 0.000000 Fe\n0.996256 0.499525 0.264751 Fe\n0.500475 0.003744 0.735249 Fe\n0.442676 0.557324 0.000000 Fe\n0.590512 0.409488 0.500000 Fe\n0.974565 0.804386 0.377347 O\n0.195614 0.025435 0.622653 O\n0.121587 0.618192 0.878476 O\n0.381808 0.878413 0.121524 O\n0.290318 0.467006 0.378936 O\n0.532994 0.709682 0.621064 O\n0.478563 0.295805 0.861163 O\n0.704195 0.521437 0.138837 O\n0.619208 0.112132 0.378870 O\n0.887868 0.380792 0.621130 O\n0.785655 0.967738 0.882982 O\n0.032262 0.214345 0.117018 O\n",
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{
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"spacegroup": 221
},
{
"id": "mp-1096363",
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"structure_string": "Sc2 Ag1 Pt1\n1.0\n-5.179242 5.871464 8.261217\n5.179242 -5.871464 8.261217\n5.179242 5.871464 -8.261217\nSc Ag Pt\n2 1 1\ndirect\n0.000000 0.273469 0.273469 Sc\n0.000000 0.726531 0.726531 Sc\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pt\n",
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"spacegroup": 71
},
{
"id": "mp-1224066",
"created_at": "2022-09-04T14:44:57.126583Z",
"structure_string": "Ho1 Mn6 Al6\n1.0\n-2.466854 4.303589 4.408394\n2.466854 -4.303589 4.408394\n2.466854 4.303589 -4.408394\nHo Mn Al\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.235559 0.500000 0.735559 Mn\n0.764441 0.500000 0.264441 Mn\n0.346326 0.346326 0.000000 Al\n0.653674 0.653674 0.000000 Al\n0.661354 0.000000 0.661354 Al\n0.338646 0.000000 0.338646 Al\n0.802883 0.302883 0.500000 Al\n0.197117 0.697117 0.500000 Al\n",
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{
"id": "mp-554531",
"created_at": "2022-09-04T14:44:58.110030Z",
"structure_string": "Li22 La24 Fe6 O56\n1.0\n13.304439 0.000000 0.000000\n0.000000 13.304439 0.000000\n0.000000 0.000000 7.531974\nLi La Fe O\n22 24 6 56\ndirect\n0.379049 0.120951 0.500000 Li\n0.097858 0.597858 0.157204 Li\n0.902142 0.402142 0.842796 Li\n0.576710 0.076710 0.349776 Li\n0.076710 0.423290 0.650224 Li\n0.620951 0.879049 0.500000 Li\n0.597858 0.902142 0.842796 Li\n0.923290 0.576710 0.349776 Li\n0.000000 0.000000 0.500000 Li\n0.923290 0.576710 0.650224 Li\n0.402142 0.097858 0.157204 Li\n0.576710 0.076710 0.650224 Li\n0.097858 0.597858 0.842796 Li\n0.500000 0.500000 0.500000 Li\n0.423290 0.923290 0.650224 Li\n0.402142 0.097858 0.842796 Li\n0.597858 0.902142 0.157204 Li\n0.076710 0.423290 0.349776 Li\n0.902142 0.402142 0.157204 Li\n0.120951 0.620951 0.500000 Li\n0.423290 0.923290 0.349776 Li\n0.879049 0.379049 0.500000 Li\n0.199685 0.009160 0.259684 La\n0.509160 0.699685 0.259684 La\n0.778204 0.721796 0.500000 La\n0.009160 0.800315 0.740316 La\n0.199685 0.009160 0.740316 La\n0.990840 0.199685 0.740316 La\n0.300315 0.509160 0.259684 La\n0.490840 0.300315 0.259684 La\n0.800315 0.990840 0.740316 La\n0.740659 0.759341 0.000000 La\n0.759341 0.259341 0.000000 La\n0.259341 0.240659 0.000000 La\n0.699685 0.490840 0.740316 La\n0.278204 0.778204 0.500000 La\n0.990840 0.199685 0.259684 La\n0.721796 0.221796 0.500000 La\n0.699685 0.490840 0.259684 La\n0.509160 0.699685 0.740316 La\n0.240659 0.740659 0.000000 La\n0.490840 0.300315 0.740316 La\n0.221796 0.278204 0.500000 La\n0.300315 0.509160 0.740316 La\n0.800315 0.990840 0.259684 La\n0.009160 0.800315 0.259684 La\n0.414179 0.914179 0.000000 Fe\n0.914179 0.585821 0.000000 Fe\n0.085821 0.414179 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.585821 0.085821 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.108159 0.120618 0.000000 O\n0.622106 0.620751 0.500000 O\n0.683451 0.816549 0.712320 O\n0.516529 0.181084 0.500000 O\n0.000000 0.000000 0.747672 O\n0.016529 0.318916 0.500000 O\n0.683451 0.816549 0.287680 O\n0.689937 0.970583 0.000000 O\n0.029417 0.689937 0.000000 O\n0.620618 0.608159 0.000000 O\n0.500000 0.000000 0.187332 O\n0.158899 0.341101 0.802857 O\n0.000000 0.500000 0.187332 O\n0.608159 0.379382 0.000000 O\n0.620751 0.377894 0.500000 O\n0.841101 0.658899 0.197143 O\n0.470583 0.189937 0.000000 O\n0.391841 0.620618 0.000000 O\n0.483471 0.818916 0.500000 O\n0.318916 0.983471 0.500000 O\n0.122106 0.879249 0.500000 O\n0.181084 0.483471 0.500000 O\n0.658899 0.158899 0.802857 O\n0.341101 0.841101 0.197143 O\n0.316549 0.183451 0.287680 O\n0.183451 0.683451 0.712320 O\n0.316549 0.183451 0.712320 O\n0.816549 0.316549 0.287680 O\n0.970583 0.310063 0.000000 O\n0.816549 0.316549 0.712320 O\n0.877894 0.120751 0.500000 O\n0.983471 0.681084 0.500000 O\n0.658899 0.158899 0.197143 O\n0.500000 0.500000 0.747672 O\n0.379382 0.391841 0.000000 O\n0.000000 0.000000 0.252328 O\n0.189937 0.529417 0.000000 O\n0.681084 0.016529 0.500000 O\n0.891841 0.879382 0.000000 O\n0.120751 0.122106 0.500000 O\n0.341101 0.841101 0.802857 O\n0.000000 0.500000 0.812668 O\n0.310063 0.029417 0.000000 O\n0.377894 0.379249 0.500000 O\n0.500000 0.500000 0.252328 O\n0.158899 0.341101 0.197143 O\n0.879249 0.877894 0.500000 O\n0.841101 0.658899 0.802857 O\n0.529417 0.810063 0.000000 O\n0.818916 0.516529 0.500000 O\n0.120618 0.891841 0.000000 O\n0.379249 0.622106 0.500000 O\n0.879382 0.108159 0.000000 O\n0.183451 0.683451 0.287680 O\n0.810063 0.470583 0.000000 O\n0.500000 0.000000 0.812668 O\n",
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"formula_full": "Li22 La24 Fe6 O56",
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{
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{
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{
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"structure_string": "Cu12 Se4 O32\n1.0\n0.000000 -5.917265 0.000000\n-8.102060 0.000000 0.000000\n0.000000 0.000000 -13.472614\nCu Se O\n12 4 32\ndirect\n0.998327 0.726295 0.881932 Cu\n0.001673 0.273705 0.118068 Cu\n0.001673 0.773705 0.381932 Cu\n0.498327 0.273705 0.118068 Cu\n0.998327 0.226295 0.618068 Cu\n0.501673 0.726295 0.881932 Cu\n0.501673 0.226295 0.618068 Cu\n0.498327 0.773705 0.381932 Cu\n0.750000 0.000729 0.998205 Cu\n0.250000 0.999271 0.001795 Cu\n0.250000 0.499271 0.498205 Cu\n0.750000 0.500729 0.501795 Cu\n0.750000 0.886556 0.640663 Se\n0.250000 0.113444 0.359337 Se\n0.250000 0.613444 0.140663 Se\n0.750000 0.386556 0.859337 Se\n0.992225 0.001527 0.654510 O\n0.007775 0.998473 0.345490 O\n0.007775 0.498473 0.154510 O\n0.492225 0.998473 0.345490 O\n0.992225 0.501527 0.845490 O\n0.507775 0.001527 0.654510 O\n0.507775 0.501527 0.845490 O\n0.492225 0.498473 0.154510 O\n0.750000 0.791991 0.530256 O\n0.250000 0.208009 0.469744 O\n0.250000 0.708009 0.030256 O\n0.750000 0.291991 0.969744 O\n0.750000 0.750524 0.731476 O\n0.250000 0.249476 0.268524 O\n0.250000 0.749476 0.231476 O\n0.750000 0.250524 0.768524 O\n0.750000 0.748570 0.308397 O\n0.250000 0.251430 0.691603 O\n0.250000 0.751430 0.808397 O\n0.750000 0.248570 0.191603 O\n0.750000 0.710093 0.958681 O\n0.250000 0.289907 0.041319 O\n0.250000 0.789907 0.458681 O\n0.750000 0.210093 0.541319 O\n0.494473 0.951508 0.915675 O\n0.505527 0.048492 0.084325 O\n0.505527 0.548492 0.415675 O\n0.994473 0.048492 0.084325 O\n0.494473 0.451508 0.584325 O\n0.005527 0.951508 0.915675 O\n0.005527 0.451508 0.584325 O\n0.994473 0.548492 0.415675 O\n",
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"elements": [
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],
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"density": 4.088647742189025,
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"volume": 645.9045462899494,
"volume_molar": 8.10360019850419,
"formula_full": "Cu12 Se4 O32",
"formula_reduced": "Cu3SeO8",
"formula_anonymous": "AB3C8",
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"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -239.28768392,
"band_gap": 0.0415999999999999,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:50.987000Z",
"spacegroup": 62
},
{
"id": "mp-762649",
"created_at": "2022-09-04T14:44:57.038390Z",
"structure_string": "Na3 Li1 Mn5 O9\n1.0\n5.341104 0.000000 0.000000\n-2.587435 4.684178 0.000000\n-2.655900 -1.473977 7.912902\nNa Li Mn O\n3 1 5 9\ndirect\n0.298071 0.151378 0.478702 Na\n0.642632 0.821420 0.481712 Na\n0.967393 0.474354 0.479822 Na\n0.771361 0.051084 0.169480 Li\n0.447001 0.396235 0.154053 Mn\n0.109173 0.734144 0.153703 Mn\n0.198978 0.930441 0.819494 Mn\n0.528112 0.602426 0.820143 Mn\n0.867645 0.269989 0.823679 Mn\n0.674774 0.394470 0.993228 O\n0.322958 0.678446 0.962930 O\n0.830690 0.736863 0.284059 O\n0.494072 0.073441 0.284093 O\n0.198657 0.448214 0.267108 O\n0.431273 0.876583 0.693547 O\n0.748617 0.555413 0.687791 O\n0.109882 0.197467 0.687867 O\n0.049934 0.017880 0.993181 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-Na-O",
"density": 4.148572881989059,
"density_atomic": 0.0909226936475148,
"volume": 197.9703776681059,
"volume_molar": 6.623363781264968,
"formula_full": "Na3 Li1 Mn5 O9",
"formula_reduced": "Na3LiMn5O9",
"formula_anonymous": "AB3C5D9",
"energy": -132.21333493,
"energy_per_atom": -7.345185273888889,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:49.778000Z",
"spacegroup": 1
},
{
"id": "mp-760948",
"created_at": "2022-09-04T14:44:57.045940Z",
"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n3.013772 5.294655 0.000000\n-3.013772 5.294655 0.000000\n0.000000 0.064494 10.129730\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.666663 0.666663 0.895811 Li\n0.006982 0.006982 0.996567 Li\n0.004793 0.004793 0.497319 Li\n0.331549 0.331549 0.388364 Li\n0.831091 0.337030 0.216014 Ti\n0.337030 0.831091 0.216014 Ti\n0.164270 0.164270 0.721606 Ti\n0.672452 0.672452 0.495395 Mn\n0.333002 0.333002 0.000573 Mn\n0.831270 0.831270 0.214959 Nb\n0.645567 0.188327 0.710954 Nb\n0.188327 0.645567 0.710954 Nb\n0.840279 0.315091 0.606663 O\n0.518205 0.518205 0.323393 O\n0.665869 0.665869 0.105986 O\n0.002330 0.002330 0.316226 O\n0.003874 0.003874 0.815277 O\n0.315091 0.840279 0.606663 O\n0.968624 0.511839 0.327532 O\n0.511839 0.968624 0.327532 O\n0.154891 0.154891 0.109740 O\n0.847097 0.847097 0.598867 O\n0.479625 0.032278 0.825036 O\n0.032278 0.479625 0.825036 O\n0.314636 0.314636 0.596266 O\n0.691606 0.157486 0.105619 O\n0.484705 0.484705 0.847824 O\n0.157486 0.691606 0.105619 O\n",
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"Mn",
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"O"
],
"chemical_system": "Li-Mn-Nb-O-Ti",
"density": 4.1911871485113945,
"density_atomic": 0.08661280537521109,
"volume": 323.2778326334377,
"volume_molar": 6.952945045379584,
"formula_full": "Li4 Ti3 Mn2 Nb3 O16",
"formula_reduced": "Li4Ti3Mn2Nb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -238.76109685,
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"updated_at": "2021-11-28T01:36:45.990000Z",
"spacegroup": 8
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{
"id": "mp-1026830",
"created_at": "2022-09-04T14:44:58.360716Z",
"structure_string": "K1 Mg14 W1\n1.0\n6.404914 -0.131011 0.000000\n-3.315916 5.743334 0.000000\n0.000000 0.000000 10.232265\nK Mg W\n1 14 1\ndirect\n0.163688 0.331844 0.125000 K\n0.172944 0.336472 0.625000 Mg\n0.167739 0.833869 0.625000 Mg\n0.663435 0.327017 0.125000 Mg\n0.667023 0.340230 0.625000 Mg\n0.663435 0.836417 0.125000 Mg\n0.667023 0.826792 0.625000 Mg\n0.328216 0.145659 0.373033 Mg\n0.328216 0.145659 0.876967 Mg\n0.328216 0.682558 0.373033 Mg\n0.328216 0.682558 0.876967 Mg\n0.819030 0.159515 0.389454 Mg\n0.819030 0.159515 0.860546 Mg\n0.844696 0.672348 0.359396 Mg\n0.844696 0.672348 0.890604 Mg\n0.194396 0.847197 0.125000 W\n",
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"elements": [
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"Mg",
"W"
],
"chemical_system": "K-Mg-W",
"density": 2.514365117250143,
"density_atomic": 0.04301601567547061,
"volume": 371.9544859921515,
"volume_molar": 13.999764193488653,
"formula_full": "K1 Mg14 W1",
"formula_reduced": "KMg14W",
"formula_anonymous": "ABC14",
"energy": -31.87942769,
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"updated_at": "2021-11-28T01:36:43.581000Z",
"spacegroup": 38
}
]
}