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{
"id": "mp-1180573",
"created_at": "2022-09-04T14:42:43.663504Z",
"structure_string": "Nb24 H4 I44\n1.0\n11.596299 0.000000 0.000000\n0.000000 13.734781 0.000000\n0.000000 0.000000 15.971264\nNb H I\n24 4 44\ndirect\n0.911622 0.275736 0.606901 Nb\n0.411622 0.724264 0.393099 Nb\n0.411622 0.224264 0.106901 Nb\n0.911622 0.775736 0.893099 Nb\n0.116105 0.226510 0.400975 Nb\n0.616105 0.773490 0.599025 Nb\n0.616105 0.273490 0.900975 Nb\n0.116105 0.726510 0.099025 Nb\n0.873410 0.174215 0.451152 Nb\n0.373410 0.825785 0.548848 Nb\n0.373410 0.325785 0.951152 Nb\n0.873410 0.674215 0.048848 Nb\n0.140743 0.334989 0.548423 Nb\n0.640743 0.665011 0.451577 Nb\n0.640743 0.165011 0.048423 Nb\n0.140743 0.834989 0.951577 Nb\n0.078365 0.127816 0.551203 Nb\n0.578365 0.872184 0.448797 Nb\n0.578365 0.372184 0.051203 Nb\n0.078365 0.627816 0.948797 Nb\n0.932439 0.369304 0.448687 Nb\n0.432439 0.630696 0.551313 Nb\n0.432439 0.130696 0.948687 Nb\n0.932439 0.869304 0.051313 Nb\n0.009666 0.252636 0.501693 H\n0.509666 0.747364 0.498307 H\n0.509666 0.247364 0.001693 H\n0.009666 0.752636 0.998307 H\n0.850908 0.073400 0.611644 I\n0.350908 0.926600 0.388356 I\n0.350908 0.426600 0.111644 I\n0.850908 0.573400 0.888356 I\n0.156324 0.432501 0.388323 I\n0.656324 0.567499 0.611677 I\n0.656324 0.067499 0.888323 I\n0.156324 0.932501 0.111677 I\n0.977182 0.478857 0.601883 I\n0.477182 0.521143 0.398117 I\n0.477182 0.021143 0.101883 I\n0.977182 0.978857 0.898117 I\n0.032668 0.027392 0.394728 I\n0.532668 0.972608 0.605272 I\n0.532668 0.472608 0.894728 I\n0.032668 0.527392 0.105272 I\n0.109574 0.231948 0.708157 I\n0.609574 0.768052 0.291843 I\n0.609574 0.268052 0.208157 I\n0.109574 0.731948 0.791843 I\n0.925188 0.264722 0.290707 I\n0.425188 0.735278 0.709293 I\n0.425188 0.235278 0.790707 I\n0.925188 0.764722 0.209293 I\n0.709020 0.313445 0.511145 I\n0.209020 0.686555 0.488855 I\n0.209020 0.186555 0.011145 I\n0.709020 0.813445 0.988855 I\n0.307800 0.188665 0.511148 I\n0.807800 0.811335 0.488852 I\n0.807800 0.311335 0.011148 I\n0.307800 0.688665 0.988852 I\n0.172140 0.941117 0.618630 I\n0.672140 0.058883 0.381370 I\n0.672140 0.558883 0.118630 I\n0.172140 0.441117 0.881370 I\n0.826107 0.544189 0.373663 I\n0.326107 0.455811 0.626337 I\n0.326107 0.955811 0.873663 I\n0.826107 0.044189 0.126337 I\n0.784336 0.319267 0.765029 I\n0.284336 0.680733 0.234971 I\n0.284336 0.180733 0.265029 I\n0.784336 0.819267 0.734971 I\n",
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],
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"volume": 2543.7851765937885,
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"formula_full": "Nb24 H4 I44",
"formula_reduced": "Nb6HI11",
"formula_anonymous": "AB6C11",
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"updated_at": "2021-11-28T01:35:55.773000Z",
"spacegroup": 33
},
{
"id": "mp-1174159",
"created_at": "2022-09-04T14:42:43.671853Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.986820 0.000000 0.000000\n1.469397 6.273120 0.000000\n0.442490 1.723177 9.697822\nLi Mn Co O\n6 2 2 10\ndirect\n0.890455 0.216593 0.698021 Li\n0.111156 0.792349 0.300849 Li\n0.494740 0.997079 0.497793 Li\n0.714781 0.591834 0.106833 Li\n0.283020 0.406121 0.889066 Li\n0.219481 0.587982 0.607015 Li\n0.990321 0.007176 0.997949 Mn\n0.594806 0.794623 0.792334 Mn\n0.402412 0.202164 0.203806 Co\n0.803949 0.405384 0.409488 Co\n0.415670 0.085670 0.852950 O\n0.665074 0.670809 0.440535 O\n0.067439 0.887233 0.668194 O\n0.231521 0.482062 0.254747 O\n0.865014 0.287138 0.058676 O\n0.380398 0.304332 0.536483 O\n0.575928 0.915613 0.147599 O\n0.937032 0.122890 0.349835 O\n0.114197 0.723926 0.933008 O\n0.742606 0.519022 0.754818 O\n",
"nsites": 20,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11006852358206481,
"volume": 181.70499021083364,
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"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 1
},
{
"id": "mp-1186403",
"created_at": "2022-09-04T14:42:38.943469Z",
"structure_string": "Pa1 Ta1 O3\n1.0\n4.037848 0.000000 0.000000\n0.000000 4.037848 0.000000\n0.000000 0.000000 4.037848\nPa Ta O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"updated_at": "2021-11-28T01:35:52.002000Z",
"spacegroup": 221
},
{
"id": "mp-1047825",
"created_at": "2022-09-04T14:42:43.781012Z",
"structure_string": "Be12 Fe8 Si12 O48\n1.0\n7.493015 0.000000 0.000000\n0.000000 8.047482 0.000000\n0.000000 7.970526 13.884090\nBe Fe Si O\n12 8 12 48\ndirect\n0.837658 0.805672 0.768336 Be\n0.659647 0.161914 0.402441 Be\n0.159647 0.838086 0.097559 Be\n0.340353 0.838086 0.597559 Be\n0.840353 0.161914 0.902441 Be\n0.158356 0.472530 0.417279 Be\n0.658356 0.527470 0.082721 Be\n0.841644 0.527470 0.582721 Be\n0.341644 0.472530 0.917279 Be\n0.662342 0.805672 0.268336 Be\n0.162342 0.194328 0.231664 Be\n0.337658 0.194328 0.731664 Be\n0.466951 0.153524 0.093951 Fe\n0.033049 0.153524 0.593951 Fe\n0.533049 0.846476 0.906049 Fe\n0.966951 0.846476 0.406049 Fe\n0.548368 0.811680 0.433043 Fe\n0.048368 0.188320 0.066957 Fe\n0.451632 0.188320 0.566957 Fe\n0.951632 0.811680 0.933043 Fe\n0.222840 0.808754 0.766333 Si\n0.722840 0.191246 0.733667 Si\n0.777160 0.191246 0.233667 Si\n0.277160 0.808754 0.266333 Si\n0.729779 0.466469 0.920874 Si\n0.229779 0.533531 0.579126 Si\n0.270221 0.533531 0.079126 Si\n0.770221 0.466469 0.420874 Si\n0.231914 0.159781 0.903379 Si\n0.731914 0.840219 0.596621 Si\n0.768086 0.840219 0.096621 Si\n0.268086 0.159781 0.403379 Si\n0.130047 0.717495 0.037682 O\n0.031297 0.779002 0.824763 O\n0.531297 0.220998 0.675237 O\n0.968703 0.220998 0.175237 O\n0.468703 0.779002 0.324763 O\n0.533149 0.361360 0.963349 O\n0.033149 0.638640 0.536651 O\n0.466851 0.638640 0.036651 O\n0.966851 0.361360 0.463349 O\n0.034879 0.076795 0.892987 O\n0.534879 0.923205 0.607013 O\n0.965121 0.923205 0.107013 O\n0.127092 0.072210 0.353047 O\n0.627092 0.927790 0.146953 O\n0.872908 0.927790 0.646953 O\n0.372908 0.072210 0.853047 O\n0.630047 0.282505 0.462318 O\n0.465121 0.076795 0.392987 O\n0.369953 0.717495 0.537682 O\n0.869953 0.282505 0.962318 O\n0.766051 0.944312 0.475472 O\n0.627519 0.284781 0.144900 O\n0.872481 0.284781 0.644900 O\n0.372481 0.715219 0.855100 O\n0.733043 0.265356 0.808499 O\n0.233043 0.734644 0.691501 O\n0.266957 0.734644 0.191501 O\n0.766957 0.265356 0.308499 O\n0.733236 0.617583 0.809189 O\n0.233236 0.382417 0.690811 O\n0.266764 0.382417 0.190811 O\n0.766764 0.617583 0.309189 O\n0.238684 0.382098 0.866480 O\n0.738684 0.617902 0.633520 O\n0.761316 0.617902 0.133520 O\n0.261316 0.382098 0.366480 O\n0.733515 0.948159 0.803015 O\n0.233515 0.051841 0.696985 O\n0.266485 0.051841 0.196985 O\n0.766485 0.948159 0.303015 O\n0.772464 0.591134 0.978236 O\n0.272464 0.408866 0.521764 O\n0.227536 0.408866 0.021764 O\n0.727536 0.591134 0.478236 O\n0.733949 0.944312 0.975472 O\n0.233949 0.055688 0.524528 O\n0.266051 0.055688 0.024528 O\n0.127519 0.715219 0.355100 O\n",
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"density": 3.2922883984897875,
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"volume": 837.2092849392858,
"volume_molar": 6.302240199354159,
"formula_full": "Be12 Fe8 Si12 O48",
"formula_reduced": "Be3Fe2(SiO4)3",
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"energy": -630.50201384,
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"spacegroup": 14
},
{
"id": "mp-1518753",
"created_at": "2022-09-04T14:42:43.139393Z",
"structure_string": "Sr2 Sm1 Fe1 O6\n1.0\n0.000000 -4.119889 -4.119889\n4.119889 0.000000 -4.119889\n4.119889 -4.119889 0.000000\nSr Sm Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Fe\n0.771582 0.228418 0.228418 O\n0.228418 0.771582 0.771582 O\n0.771582 0.228418 0.771582 O\n0.228418 0.771582 0.228418 O\n0.771582 0.771582 0.228418 O\n0.228418 0.228418 0.771582 O\n",
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"formula_full": "Sr2 Sm1 Fe1 O6",
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{
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"created_at": "2022-09-04T14:42:38.975774Z",
"structure_string": "Li8 Mn4 F16\n1.0\n6.478188 0.000000 0.000000\n0.000000 5.235996 0.000000\n0.000000 4.059866 9.735003\nLi Mn F\n8 4 16\ndirect\n0.482177 0.657872 0.576314 Li\n0.982177 0.342128 0.923686 Li\n0.481671 0.340189 0.924761 Li\n0.981671 0.659811 0.575239 Li\n0.018329 0.340189 0.424761 Li\n0.518329 0.659811 0.075239 Li\n0.017823 0.657872 0.076314 Li\n0.517823 0.342128 0.423686 Li\n0.763158 0.998942 0.250562 Mn\n0.263158 0.001058 0.249438 Mn\n0.736842 0.998942 0.750562 Mn\n0.236842 0.001058 0.749438 Mn\n0.731912 0.749943 0.638912 F\n0.231563 0.782310 0.622395 F\n0.514350 0.256873 0.123356 F\n0.011358 0.255624 0.122618 F\n0.731563 0.217690 0.877605 F\n0.231912 0.250057 0.861088 F\n0.985650 0.256873 0.623356 F\n0.511358 0.744376 0.377382 F\n0.488642 0.255624 0.622618 F\n0.014350 0.743127 0.376644 F\n0.768088 0.749943 0.138912 F\n0.268437 0.782310 0.122395 F\n0.988642 0.744376 0.877382 F\n0.485650 0.743127 0.876644 F\n0.768437 0.217690 0.377605 F\n0.268088 0.250057 0.361088 F\n",
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"formula_full": "Li8 Mn4 F16",
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},
{
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