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{
"id": "mp-6094",
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"structure_string": "Ca4 Mg2 Si4 O14\n1.0\n7.907896 0.000000 0.000000\n0.000000 7.907896 0.000000\n0.000000 0.000000 5.053024\nCa Mg Si O\n4 2 4 14\ndirect\n0.169946 0.330054 0.497281 Ca\n0.330054 0.830054 0.502719 Ca\n0.669946 0.169946 0.502719 Ca\n0.830054 0.669946 0.497281 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.640869 0.859131 0.069277 Si\n0.140869 0.640869 0.930723 Si\n0.359131 0.140869 0.069277 Si\n0.859131 0.359131 0.930723 Si\n0.684844 0.417991 0.780903 O\n0.315156 0.582009 0.780903 O\n0.417991 0.315156 0.219097 O\n0.582009 0.684844 0.219097 O\n0.917991 0.184844 0.780903 O\n0.815156 0.917991 0.219097 O\n0.184844 0.082009 0.219097 O\n0.082009 0.815156 0.780903 O\n0.857257 0.357257 0.250537 O\n0.642743 0.857257 0.749463 O\n0.000000 0.500000 0.813508 O\n0.500000 0.000000 0.186492 O\n0.142743 0.642743 0.250537 O\n0.357257 0.142743 0.749463 O\n",
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{
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"structure_string": "Dy4 Sb4 O16\n1.0\n5.396730 -0.268776 0.051726\n0.104640 7.577757 1.215059\n-0.135877 -0.015885 7.569859\nDy Sb O\n4 4 16\ndirect\n0.262257 0.136392 0.614786 Dy\n0.737743 0.863608 0.385214 Dy\n0.213166 0.158210 0.108730 Dy\n0.786834 0.841790 0.891270 Dy\n0.239880 0.662474 0.195846 Sb\n0.760120 0.337526 0.804154 Sb\n0.727214 0.334117 0.307103 Sb\n0.272786 0.665883 0.692897 Sb\n0.086996 0.435905 0.689447 O\n0.913004 0.564095 0.310553 O\n0.611483 0.322785 0.559229 O\n0.388517 0.677215 0.440771 O\n0.872422 0.332625 0.060006 O\n0.127578 0.667375 0.939994 O\n0.399226 0.428967 0.200187 O\n0.600774 0.571033 0.799813 O\n0.042406 0.884800 0.173299 O\n0.957594 0.115200 0.826701 O\n0.517134 0.109718 0.317425 O\n0.482866 0.890282 0.682575 O\n0.464163 0.192968 0.877351 O\n0.535837 0.807032 0.122649 O\n0.997321 0.170186 0.380301 O\n0.002679 0.829814 0.619699 O\n",
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],
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"formula_full": "Dy4 Sb4 O16",
"formula_reduced": "DySbO4",
"formula_anonymous": "ABC4",
"energy": -182.95289719,
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"spacegroup": 2
},
{
"id": "mp-1233761",
"created_at": "2022-09-04T14:41:22.695291Z",
"structure_string": "Ca1 Ti6 H4 O14\n1.0\n7.880445 2.000167 -1.613659\n-7.841862 1.823342 1.603546\n0.020751 -0.025064 9.396636\nCa Ti H O\n1 6 4 14\ndirect\n0.499538 0.528750 0.544047 Ca\n0.784733 0.227222 0.787411 Ti\n0.235941 0.790210 0.216192 Ti\n0.825696 0.188355 0.470004 Ti\n0.186358 0.840626 0.529741 Ti\n0.868228 0.130614 0.177860 Ti\n0.156749 0.889337 0.829457 Ti\n0.719363 0.707566 0.104920 H\n0.034453 0.921962 0.234890 H\n0.087483 0.093709 0.954791 H\n0.993903 0.094163 0.782449 H\n0.838180 0.164616 0.967563 O\n0.181173 0.850821 0.036132 O\n0.866247 0.123403 0.673487 O\n0.148740 0.889266 0.324486 O\n0.923900 0.081584 0.405948 O\n0.088314 0.941594 0.605437 O\n0.934513 0.941599 0.149467 O\n0.094015 0.078989 0.854929 O\n0.673759 0.367382 0.816134 O\n0.347916 0.647628 0.190047 O\n0.713716 0.311325 0.546151 O\n0.301678 0.712556 0.457693 O\n0.762181 0.255596 0.250763 O\n0.256766 0.763576 0.748807 O\n",
"nsites": 25,
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"elements": [
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"volume": 282.5316041076545,
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"formula_full": "Ca1 Ti6 H4 O14",
"formula_reduced": "CaTi6(H2O7)2",
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"energy": -204.21929987,
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"updated_at": "2021-11-28T01:35:22.439000Z",
"spacegroup": 1
},
{
"id": "mp-558713",
"created_at": "2022-09-04T14:41:22.892820Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.675361 -4.633862 0.000000\n2.675361 4.633862 0.000000\n0.000000 0.000000 11.094602\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.833333 Al\n0.000000 0.500000 0.166667 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.666667 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.333333 Si\n0.785692 0.185513 0.084453 O\n0.600179 0.785692 0.417786 O\n0.185513 0.785692 0.582214 O\n0.399821 0.214308 0.417786 O\n0.785692 0.600179 0.248880 O\n0.814487 0.600179 0.751120 O\n0.185513 0.399821 0.751120 O\n0.399821 0.185513 0.915547 O\n0.214308 0.399821 0.248880 O\n0.214308 0.814487 0.084453 O\n0.814487 0.214308 0.582214 O\n0.600179 0.814487 0.915547 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Al-Li-O-Si",
"density": 2.2818816769420787,
"density_atomic": 0.0763399873969707,
"volume": 275.08519081617396,
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"formula_full": "Li3 Al3 Si3 O12",
"formula_reduced": "LiAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -159.62542839,
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"updated_at": "2021-11-28T01:35:25.226000Z",
"spacegroup": 180
},
{
"id": "mp-754054",
"created_at": "2022-09-04T14:41:22.677942Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n1.483571 -2.568847 -0.000929\n-4.443960 -2.565559 -0.033642\n1.428767 0.821423 -9.779140\nLi V Cr O\n4 2 2 8\ndirect\n0.500003 0.499993 0.000028 Li\n0.500000 0.000007 0.499971 Li\n0.000002 0.000033 0.000016 Li\n0.000001 0.499966 0.499984 Li\n0.000000 0.250001 0.750000 V\n0.000000 0.750000 0.250000 V\n0.499991 0.250001 0.249999 Cr\n0.500000 0.750001 0.750002 Cr\n0.999556 0.126107 0.364630 O\n0.999558 0.625897 0.864521 O\n0.000445 0.373893 0.135370 O\n0.000445 0.874103 0.635479 O\n0.500311 0.881043 0.136015 O\n0.500371 0.381138 0.635972 O\n0.499688 0.618957 0.363985 O\n0.499631 0.118862 0.864028 O\n",
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"formula_full": "Li4 V2 Cr2 O8",
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"updated_at": "2021-11-28T01:35:15.322000Z",
"spacegroup": 10
},
{
"id": "mp-686417",
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{
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}