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{
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{
"id": "mp-1175912",
"created_at": "2022-09-04T14:39:16.975219Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.920443 0.000000 0.000000\n-1.366208 4.937199 0.000000\n-1.234099 -1.534977 20.126522\nLi Mn Co O\n9 2 5 16\ndirect\n0.076057 0.319205 0.816111 Li\n0.691126 0.442274 0.939635 Li\n0.308874 0.557726 0.060365 Li\n0.923943 0.680795 0.183889 Li\n0.587218 0.822343 0.319776 Li\n0.192040 0.920146 0.444777 Li\n0.807960 0.079854 0.555223 Li\n0.412782 0.177657 0.680224 Li\n0.500000 0.500000 0.500000 Li\n0.738529 0.746747 0.751007 Mn\n0.261471 0.253253 0.248993 Mn\n0.379120 0.874055 0.877102 Co\n0.000000 0.000000 0.000000 Co\n0.620880 0.125945 0.122898 Co\n0.878557 0.365509 0.385565 Co\n0.121443 0.634491 0.614435 Co\n0.371649 0.997021 0.782645 O\n0.058045 0.137853 0.909246 O\n0.643339 0.265444 0.033088 O\n0.295814 0.384404 0.158677 O\n0.887538 0.496795 0.274554 O\n0.509706 0.628432 0.400771 O\n0.158767 0.787003 0.537608 O\n0.763174 0.881805 0.665453 O\n0.704186 0.615596 0.841323 O\n0.356661 0.734556 0.966912 O\n0.941955 0.862147 0.090754 O\n0.628351 0.002979 0.217355 O\n0.236826 0.118195 0.334547 O\n0.841233 0.212997 0.462392 O\n0.490294 0.371568 0.599229 O\n0.112462 0.503205 0.725446 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
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"density": 4.137044341865363,
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"volume": 290.2004616417051,
"volume_molar": 5.461337589447902,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.07410307,
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"updated_at": "2021-11-28T01:34:45.024000Z",
"spacegroup": 2
},
{
"id": "mp-557563",
"created_at": "2022-09-04T14:39:16.983386Z",
"structure_string": "Mo2 Pb6 Cl4 O10\n1.0\n2.843388 -6.680642 0.000000\n2.843388 6.680642 0.000000\n0.000000 0.000000 11.215202\nMo Pb Cl O\n2 6 4 10\ndirect\n0.765840 0.234160 0.250000 Mo\n0.234160 0.765840 0.750000 Mo\n0.652584 0.347416 0.531256 Pb\n0.347416 0.652584 0.031256 Pb\n0.652584 0.347416 0.968744 Pb\n0.898354 0.101646 0.750000 Pb\n0.347416 0.652584 0.468744 Pb\n0.101646 0.898354 0.250000 Pb\n0.522028 0.477972 0.250000 Cl\n0.000000 0.000000 0.500000 Cl\n0.477972 0.522028 0.750000 Cl\n0.000000 0.000000 0.000000 Cl\n0.495928 0.037032 0.369409 O\n0.037032 0.495928 0.630591 O\n0.504072 0.962968 0.869409 O\n0.504072 0.962968 0.630591 O\n0.105150 0.894850 0.750000 O\n0.037032 0.495928 0.869409 O\n0.495928 0.037032 0.130591 O\n0.962968 0.504072 0.369409 O\n0.894850 0.105150 0.250000 O\n0.962968 0.504072 0.130591 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Cl-Mo-O-Pb",
"density": 6.769069769417998,
"density_atomic": 0.05163346365594693,
"volume": 426.08026737455043,
"volume_molar": 11.663251569036266,
"formula_full": "Mo2 Pb6 Cl4 O10",
"formula_reduced": "MoPb3Cl2O5",
"formula_anonymous": "AB2C3D5",
"energy": -139.77293318,
"energy_per_atom": -6.353315144545454,
"energy_above_hull": null,
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"energy_uncorrected": -124.04293318,
"band_gap": 2.1981999999999995,
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"updated_at": "2021-11-28T01:34:39.332000Z",
"spacegroup": 63
},
{
"id": "mp-1041175",
"created_at": "2022-09-04T14:39:16.884338Z",
"structure_string": "Zn2 Ag6 P6 O26\n1.0\n6.445711 0.000000 0.000000\n0.000000 7.887188 0.000000\n0.000000 1.320296 10.692262\nZn Ag P O\n2 6 6 26\ndirect\n0.750000 0.395504 0.144123 Zn\n0.250000 0.604496 0.855877 Zn\n0.250000 0.671453 0.219676 Ag\n0.750000 0.328547 0.780324 Ag\n0.250000 0.255176 0.433957 Ag\n0.500000 0.000000 0.000000 Ag\n0.750000 0.744824 0.566043 Ag\n0.000000 0.000000 0.000000 Ag\n0.250000 0.775183 0.501207 P\n0.750000 0.224817 0.498793 P\n0.250000 0.260870 0.756993 P\n0.750000 0.739130 0.243007 P\n0.750000 0.668722 0.881795 P\n0.250000 0.331278 0.118205 P\n0.750000 0.611571 0.746916 O\n0.567950 0.249649 0.402572 O\n0.250000 0.192829 0.630151 O\n0.540751 0.765721 0.892101 O\n0.750000 0.377571 0.578589 O\n0.750000 0.110165 0.908361 O\n0.250000 0.622429 0.421411 O\n0.040751 0.234279 0.107899 O\n0.250000 0.940226 0.413154 O\n0.750000 0.059774 0.586846 O\n0.071555 0.387882 0.781797 O\n0.250000 0.889835 0.091639 O\n0.571555 0.612118 0.218203 O\n0.750000 0.499371 0.969439 O\n0.750000 0.807171 0.369849 O\n0.459249 0.234279 0.107899 O\n0.932050 0.249649 0.402572 O\n0.432050 0.750351 0.597428 O\n0.428445 0.387882 0.781797 O\n0.250000 0.388429 0.253084 O\n0.750000 0.897390 0.143542 O\n0.250000 0.102610 0.856458 O\n0.928445 0.612118 0.218203 O\n0.959249 0.765721 0.892101 O\n0.067950 0.750351 0.597428 O\n0.250000 0.500629 0.030561 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ag",
"P",
"O"
],
"chemical_system": "Ag-O-P-Zn",
"density": 4.215214446662899,
"density_atomic": 0.07358636950270966,
"volume": 543.5789300425683,
"volume_molar": 8.183772077216348,
"formula_full": "Zn2 Ag6 P6 O26",
"formula_reduced": "ZnAg3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -245.63669155,
"energy_per_atom": -6.14091728875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:43.383000Z",
"spacegroup": 11
},
{
"id": "mp-1028642",
"created_at": "2022-09-04T14:39:16.901978Z",
"structure_string": "Mo1 W3 Se6 S2\n1.0\n1.644882 -2.849018 0.000000\n1.644882 2.849018 0.000000\n0.000000 0.000000 37.893927\nMo W Se S\n1 3 6 2\ndirect\n0.666667 0.333333 0.281799 Mo\n0.333333 0.666667 0.093893 W\n0.333333 0.666667 0.469667 W\n0.666667 0.333333 0.657535 W\n0.333333 0.666667 0.326299 Se\n0.333333 0.666667 0.702275 Se\n0.666667 0.333333 0.049191 Se\n0.666667 0.333333 0.138657 Se\n0.333333 0.666667 0.237315 Se\n0.333333 0.666667 0.612792 Se\n0.666667 0.333333 0.429022 S\n0.666667 0.333333 0.510305 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.541995265862785,
"density_atomic": 0.033787160511726894,
"volume": 355.1645009007201,
"volume_molar": 17.823755144827363,
"formula_full": "Mo1 W3 Se6 S2",
"formula_reduced": "MoW3(Se3S)2",
"formula_anonymous": "AB2C3D6",
"energy": -90.49851586,
"energy_per_atom": -7.541542988333333,
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"updated_at": "2021-11-28T01:34:33.571000Z",
"spacegroup": 156
},
{
"id": "mp-753765",
"created_at": "2022-09-04T14:39:16.903726Z",
"structure_string": "Li8 Cr6 Ni2 O16\n1.0\n5.122413 0.000000 0.000000\n1.707144 5.659747 0.000000\n2.542399 2.309963 10.079940\nLi Cr Ni O\n8 6 2 16\ndirect\n0.495708 0.316707 0.625223 Li\n0.503582 0.932984 0.875605 Li\n0.504292 0.683293 0.374777 Li\n0.496418 0.067016 0.124395 Li\n0.498500 0.809086 0.626291 Li\n0.500986 0.440980 0.874522 Li\n0.501500 0.190914 0.373709 Li\n0.499014 0.559020 0.125478 Li\n0.001426 0.124694 0.749997 Cr\n0.000000 0.500000 0.500000 Cr\n0.998574 0.875306 0.250003 Cr\n0.999690 0.251892 0.000562 Cr\n0.000000 0.000000 0.500000 Cr\n0.000310 0.748108 0.999438 Cr\n0.999555 0.624778 0.750447 Ni\n0.000445 0.375222 0.249553 Ni\n0.773033 0.720905 0.184414 O\n0.227001 0.540784 0.316246 O\n0.772999 0.459216 0.683754 O\n0.226967 0.279095 0.815586 O\n0.224670 0.911603 0.065702 O\n0.775330 0.088397 0.934298 O\n0.772243 0.838635 0.436502 O\n0.225635 0.662613 0.562591 O\n0.772214 0.209330 0.184659 O\n0.225588 0.029416 0.316593 O\n0.774412 0.970584 0.683407 O\n0.227786 0.790670 0.815341 O\n0.770846 0.588585 0.938074 O\n0.774365 0.337387 0.437409 O\n0.229154 0.411415 0.061926 O\n0.227757 0.161365 0.563498 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.20986789382964,
"density_atomic": 0.10950158925284148,
"volume": 292.23320153017437,
"volume_molar": 5.499592107375491,
"formula_full": "Li8 Cr6 Ni2 O16",
"formula_reduced": "Li4Cr3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -233.68168756,
"energy_per_atom": -7.30255273625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:26.690000Z",
"spacegroup": 2
},
{
"id": "mp-1173931",
"created_at": "2022-09-04T14:39:16.922635Z",
"structure_string": "Li6 Mn2 Co4 O12\n1.0\n2.956942 0.173962 0.707446\n-0.794046 5.811697 1.371175\n-2.121686 -5.835911 10.802162\nLi Mn Co O\n6 2 4 12\ndirect\n0.000003 0.166659 0.333332 Li\n0.500001 0.666673 0.833335 Li\n0.998742 0.502719 0.002259 Li\n0.498719 0.002710 0.502249 Li\n0.501280 0.330634 0.164411 Li\n0.001264 0.830624 0.664407 Li\n0.500085 0.166661 0.833328 Mn\n0.999928 0.666626 0.333337 Mn\n0.505860 0.499653 0.500520 Co\n0.494132 0.833683 0.166162 Co\n0.005899 0.999675 0.000505 Co\n0.994111 0.333680 0.666162 Co\n0.008374 0.735485 0.492486 O\n0.508413 0.235499 0.992463 O\n0.991603 0.597849 0.174195 O\n0.491606 0.097835 0.674184 O\n0.002293 0.069727 0.158630 O\n0.502206 0.569708 0.658631 O\n0.497797 0.763638 0.008034 O\n0.997707 0.263618 0.508039 O\n0.475900 0.903022 0.324974 O\n0.976042 0.403049 0.824973 O\n0.524028 0.430273 0.341699 O\n0.024007 0.930299 0.841685 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.327206935937694,
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"volume": 222.2827332993243,
"volume_molar": 5.577574618525293,
"formula_full": "Li6 Mn2 Co4 O12",
"formula_reduced": "Li3Mn(CoO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -160.97545845000002,
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"spacegroup": 2
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{
"id": "mp-864994",
"created_at": "2022-09-04T14:39:16.922153Z",
"structure_string": "Dy2 Hg6\n1.0\n3.338658 -5.782726 0.000000\n3.338658 5.782726 0.000000\n0.000000 0.000000 5.004618\nDy Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.166371 0.332741 0.250000 Hg\n0.667259 0.833629 0.250000 Hg\n0.166371 0.833629 0.250000 Hg\n0.833629 0.667259 0.750000 Hg\n0.332741 0.166371 0.750000 Hg\n0.833629 0.166371 0.750000 Hg\n",
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"formula_full": "Dy2 Hg6",
"formula_reduced": "DyHg3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:34:30.078000Z",
"spacegroup": 194
},
{
"id": "mp-1223645",
"created_at": "2022-09-04T14:39:16.943741Z",
"structure_string": "La12 Ga6 Co22\n1.0\n-4.060101 4.060101 11.336316\n4.060101 -4.060101 11.336316\n4.060101 4.060101 -11.336316\nLa Ga Co\n12 6 22\ndirect\n0.600880 0.600880 0.000000 La\n0.100880 0.100880 0.000000 La\n0.397568 0.397568 0.000000 La\n0.897568 0.897568 0.000000 La\n0.483685 0.983685 0.831835 La\n0.151849 0.651849 0.168165 La\n0.983685 0.151849 0.500000 La\n0.651849 0.483685 0.500000 La\n0.517145 0.017145 0.159780 La\n0.857365 0.357365 0.840220 La\n0.017145 0.857365 0.500000 La\n0.357365 0.517145 0.500000 La\n0.249474 0.249474 0.000000 Ga\n0.749474 0.749474 0.000000 Ga\n0.213212 0.713212 0.743451 Ga\n0.969761 0.469761 0.256549 Ga\n0.713212 0.969761 0.500000 Ga\n0.469761 0.213212 0.500000 Ga\n0.497591 0.997591 0.500000 Co\n0.997591 0.497591 0.500000 Co\n0.622113 0.122113 0.858514 Co\n0.263599 0.763599 0.141486 Co\n0.122113 0.263599 0.500000 Co\n0.763599 0.622113 0.500000 Co\n0.383246 0.883246 0.153368 Co\n0.729878 0.229878 0.846632 Co\n0.883246 0.729878 0.500000 Co\n0.229878 0.383246 0.500000 Co\n0.564329 0.709156 0.277624 Co\n0.431532 0.286705 0.722376 Co\n0.064329 0.786705 0.855173 Co\n0.931532 0.209156 0.144827 Co\n0.286705 0.564329 0.855173 Co\n0.709156 0.431532 0.144827 Co\n0.209156 0.064329 0.277624 Co\n0.786705 0.931532 0.722376 Co\n0.797555 0.297555 0.274201 Co\n0.023355 0.523355 0.725799 Co\n0.297555 0.023355 0.500000 Co\n0.523355 0.797555 0.500000 Co\n",
"nsites": 40,
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"elements": [
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"density": 7.512472981119293,
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"volume": 747.4903826908788,
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"formula_full": "La12 Ga6 Co22",
"formula_reduced": "La6Ga3Co11",
"formula_anonymous": "A3B6C11",
"energy": -242.67317483,
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"spacegroup": 108
},
{
"id": "mp-1275809",
"created_at": "2022-09-04T14:39:16.961955Z",
"structure_string": "Li2 Fe2 W2 Cl2 O8\n1.0\n5.130515 0.000057 -0.166344\n0.000083 7.085172 0.000293\n-0.048813 0.000300 7.166659\nLi Fe W Cl O\n2 2 2 2 8\ndirect\n0.000731 0.994253 0.995363 Li\n0.000742 0.505765 0.995382 Li\n0.685419 0.250015 0.748074 Fe\n0.315845 0.750006 0.249915 Fe\n0.499954 0.750001 0.764973 W\n0.499029 0.249991 0.236264 W\n0.191499 0.250006 0.778901 Cl\n0.809556 0.749988 0.225280 Cl\n0.746279 0.250005 0.058700 O\n0.245725 0.750005 0.938982 O\n0.659539 0.249972 0.463820 O\n0.344582 0.750001 0.536874 O\n0.294283 0.040894 0.209053 O\n0.706260 0.957502 0.794662 O\n0.706267 0.542493 0.794701 O\n0.294290 0.459102 0.209055 O\n",
"nsites": 16,
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"elements": [
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"volume": 260.45468976834263,
"volume_molar": 9.803092521169319,
"formula_full": "Li2 Fe2 W2 Cl2 O8",
"formula_reduced": "LiFeWClO4",
"formula_anonymous": "ABCDE4",
"energy": -122.15068315,
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{
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"structure_string": "Li4 Ti1 Fe3 Sn2 P6 O24\n1.0\n8.531176 0.000000 0.000000\n-4.216105 7.555735 0.000000\n-0.208938 -4.855125 7.920522\nLi Ti Fe Sn P O\n4 1 3 2 6 24\ndirect\n0.532166 0.130470 0.671558 Li\n0.541242 0.914327 0.165485 Li\n0.191038 0.293846 0.164164 Li\n0.946527 0.642321 0.163644 Li\n0.695743 0.839225 0.453564 Ti\n0.307398 0.152481 0.523465 Fe\n0.665472 0.352061 0.003406 Fe\n0.316379 0.653813 0.038092 Fe\n0.035297 0.021323 0.923615 Sn\n0.972023 0.502260 0.572885 Sn\n0.205209 0.749284 0.759272 P\n0.789885 0.037345 0.747593 P\n0.506739 0.552759 0.262198 P\n0.189368 0.952228 0.264561 P\n0.780033 0.236424 0.270531 P\n0.489826 0.447497 0.760787 P\n0.701477 0.189106 0.144371 O\n0.701924 0.554921 0.130169 O\n0.171300 0.907950 0.732227 O\n0.324937 0.152944 0.137490 O\n0.413365 0.803333 0.600707 O\n0.016966 0.556120 0.782538 O\n0.013164 0.122441 0.719919 O\n0.749849 0.195819 0.736274 O\n0.369419 0.396865 0.428101 O\n0.673811 0.466495 0.778031 O\n0.594928 0.747576 0.297059 O\n0.181223 0.952050 0.431434 O\n0.778828 0.956615 0.604354 O\n0.373794 0.249884 0.740476 O\n0.368786 0.537864 0.191935 O\n0.588058 0.598745 0.597420 O\n0.262523 0.827723 0.191307 O\n0.955293 0.855393 0.301822 O\n0.978503 0.434860 0.200609 O\n0.606478 0.210489 0.442769 O\n0.631689 0.891755 0.924150 O\n0.839938 0.096165 0.299882 O\n0.330355 0.450238 0.920384 O\n0.209047 0.743984 0.921754 O\n",
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},
{
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"elements": [
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],
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"density": 2.149631646521311,
"density_atomic": 0.04853942730041638,
"volume": 247.2217054752325,
"volume_molar": 12.406699244159274,
"formula_full": "Cr4 N8",
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"updated_at": "2021-11-28T01:34:33.613000Z",
"spacegroup": 33
},
{
"id": "mp-1176505",
"created_at": "2022-09-04T14:39:16.909936Z",
"structure_string": "Lu4 H4 O8\n1.0\n5.383009 0.000000 0.000000\n0.000000 5.833498 0.000000\n0.000000 1.871397 5.531567\nLu H O\n4 4 8\ndirect\n0.484688 0.234144 0.253671 Lu\n0.015312 0.234144 0.753671 Lu\n0.984688 0.765856 0.246329 Lu\n0.515312 0.765856 0.746329 Lu\n0.971776 0.277578 0.267797 H\n0.471776 0.722422 0.232203 H\n0.528224 0.277578 0.767797 H\n0.028224 0.722422 0.732203 H\n0.137787 0.132596 0.126962 O\n0.362213 0.132596 0.626962 O\n0.864832 0.366437 0.358589 O\n0.364832 0.633563 0.141411 O\n0.635168 0.366437 0.858589 O\n0.135168 0.633563 0.641411 O\n0.637787 0.867404 0.373038 O\n0.862213 0.867404 0.873038 O\n",
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],
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"formula_full": "Lu4 H4 O8",
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"updated_at": "2021-11-28T01:34:41.271000Z",
"spacegroup": 14
}
]
}