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{
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{
"id": "mp-766697",
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"structure_string": "Li8 Si16 Ni4 O40\n1.0\n9.964089 0.000000 0.000000\n0.000000 6.673992 0.000000\n0.000000 6.242006 14.121553\nLi Si Ni O\n8 16 4 40\ndirect\n0.876542 0.974252 0.430744 Li\n0.084889 0.526786 0.763212 Li\n0.584889 0.473214 0.736788 Li\n0.376542 0.025748 0.069256 Li\n0.623458 0.974252 0.930744 Li\n0.415111 0.526786 0.263212 Li\n0.915111 0.473214 0.236788 Li\n0.123458 0.025748 0.569256 Li\n0.727757 0.647831 0.868456 Si\n0.448194 0.656770 0.841695 Si\n0.028456 0.084507 0.166634 Si\n0.264119 0.792460 0.454651 Si\n0.764119 0.207540 0.045349 Si\n0.528456 0.915493 0.333366 Si\n0.772243 0.647831 0.368456 Si\n0.051806 0.656770 0.341695 Si\n0.948194 0.343230 0.658305 Si\n0.227757 0.352169 0.631544 Si\n0.471544 0.084507 0.666634 Si\n0.235881 0.792460 0.954651 Si\n0.735881 0.207540 0.545349 Si\n0.971544 0.915493 0.833366 Si\n0.551806 0.343230 0.158305 Si\n0.272243 0.352169 0.131544 Si\n0.863190 0.787499 0.672150 Ni\n0.363190 0.212501 0.827850 Ni\n0.636810 0.787499 0.172150 Ni\n0.136810 0.212501 0.327850 Ni\n0.549645 0.181268 0.272320 O\n0.695741 0.309421 0.116062 O\n0.172080 0.991131 0.456702 O\n0.995231 0.209363 0.234488 O\n0.422738 0.275372 0.105320 O\n0.722088 0.658969 0.762208 O\n0.176504 0.169445 0.114319 O\n0.416123 0.873173 0.416044 O\n0.774557 0.402542 0.939694 O\n0.916123 0.126827 0.083956 O\n0.676504 0.830555 0.385681 O\n0.978423 0.589491 0.644365 O\n0.478423 0.410509 0.855635 O\n0.274557 0.597458 0.560306 O\n0.922738 0.724628 0.394680 O\n0.495231 0.790637 0.265512 O\n0.672080 0.008869 0.043298 O\n0.195741 0.690579 0.383938 O\n0.049645 0.818732 0.227680 O\n0.222088 0.341031 0.737792 O\n0.777912 0.658969 0.262208 O\n0.950355 0.181268 0.772320 O\n0.804259 0.309421 0.616062 O\n0.327920 0.991131 0.956702 O\n0.504769 0.209363 0.734488 O\n0.077262 0.275372 0.605320 O\n0.725443 0.402542 0.439694 O\n0.521577 0.589491 0.144365 O\n0.021577 0.410509 0.355635 O\n0.323496 0.169445 0.614319 O\n0.083877 0.873173 0.916044 O\n0.225443 0.597458 0.060306 O\n0.583877 0.126827 0.583956 O\n0.823496 0.830555 0.885681 O\n0.277912 0.341031 0.237792 O\n0.577262 0.724628 0.894680 O\n0.004769 0.790637 0.765512 O\n0.827920 0.008869 0.543298 O\n0.304259 0.690579 0.883938 O\n0.450355 0.818732 0.727680 O\n",
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"elements": [
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"formula_full": "Li8 Si16 Ni4 O40",
"formula_reduced": "Li2Si4NiO10",
"formula_anonymous": "AB2C4D10",
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"updated_at": "2021-11-28T01:36:46.789000Z",
"spacegroup": 14
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{
"id": "mp-1221890",
"created_at": "2022-09-04T14:45:08.416291Z",
"structure_string": "Mn2 Cd1 Te3\n1.0\n2.038287 -3.530417 0.000000\n2.038287 3.530417 0.000000\n0.000000 0.000000 10.464250\nMn Cd Te\n2 1 3\ndirect\n0.333333 0.666667 0.659367 Mn\n0.666667 0.333333 0.340633 Mn\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Te\n0.333333 0.666667 0.190909 Te\n0.666667 0.333333 0.809091 Te\n",
"nsites": 6,
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"elements": [
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"Cd",
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],
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"volume": 150.60155036934796,
"volume_molar": 15.115728916640723,
"formula_full": "Mn2 Cd1 Te3",
"formula_reduced": "Mn2CdTe3",
"formula_anonymous": "AB2C3",
"energy": -30.70252793,
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"updated_at": "2021-11-28T01:36:50.314000Z",
"spacegroup": 164
},
{
"id": "mp-1395285",
"created_at": "2022-09-04T14:45:08.421771Z",
"structure_string": "Fe4 O8\n1.0\n-2.954006 3.004748 4.155582\n2.954006 -3.004748 4.155582\n2.954006 3.004748 -4.155582\nFe O\n4 8\ndirect\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.272926 0.748887 0.975961 O\n0.708207 0.738574 0.969633 O\n0.272926 0.296965 0.524039 O\n0.268940 0.738574 0.530367 O\n0.727074 0.703035 0.475961 O\n0.731060 0.261426 0.469633 O\n0.291793 0.261426 0.030367 O\n0.727074 0.251113 0.024039 O\n",
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"elements": [
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],
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"density": 3.9546579644715756,
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"volume": 147.54050840205906,
"volume_molar": 7.404247578326352,
"formula_full": "Fe4 O8",
"formula_reduced": "FeO2",
"formula_anonymous": "AB2",
"energy": -87.43652814,
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"updated_at": "2021-11-28T01:36:47.067000Z",
"spacegroup": 74
},
{
"id": "mp-1227718",
"created_at": "2022-09-04T14:45:10.297773Z",
"structure_string": "Ca4 Ti2 Ru2 O12\n1.0\n5.532734 0.000000 0.000000\n0.000000 5.429934 0.000000\n0.000000 5.412956 7.737090\nCa Ti Ru O\n4 2 2 12\ndirect\n0.454429 0.759835 0.749790 Ca\n0.954429 0.240165 0.750210 Ca\n0.545571 0.240165 0.250210 Ca\n0.045571 0.759835 0.249790 Ca\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.523079 0.334756 0.747676 O\n0.023079 0.665244 0.752324 O\n0.476921 0.665244 0.252324 O\n0.976921 0.334756 0.247676 O\n0.705556 0.164996 0.542205 O\n0.205556 0.835004 0.957795 O\n0.289903 0.253789 0.043015 O\n0.789903 0.746211 0.456985 O\n0.294444 0.835004 0.457795 O\n0.794444 0.164996 0.042205 O\n0.710097 0.746211 0.956985 O\n0.210097 0.253789 0.543015 O\n",
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"elements": [
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"Ti",
"Ru",
"O"
],
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"density": 4.644830941900026,
"density_atomic": 0.0860434875704708,
"volume": 232.44060142982613,
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"formula_full": "Ca4 Ti2 Ru2 O12",
"formula_reduced": "Ca2TiRuO6",
"formula_anonymous": "ABC2D6",
"energy": -159.50696801,
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"spacegroup": 14
},
{
"id": "mp-1093891",
"created_at": "2022-09-04T14:45:08.440773Z",
"structure_string": "Al1 Zn1 Ni2\n1.0\n-8.023365 0.000000 -4.632291\n-8.041749 0.044393 4.664135\n-5.375965 7.584370 0.046862\nAl Zn Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Zn\n0.759130 0.000000 0.000000 Ni\n0.240870 0.000000 0.000000 Ni\n",
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"Zn",
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],
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"density": 0.6162847501016978,
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"volume": 565.2313577046866,
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"formula_full": "Al1 Zn1 Ni2",
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"spacegroup": 71
},
{
"id": "mp-504974",
"created_at": "2022-09-04T14:45:10.300724Z",
"structure_string": "Fe4 Mo6 O16\n1.0\n3.156583 -5.467363 0.000000\n3.156583 5.467363 0.000000\n0.000000 0.000000 9.423988\nFe Mo O\n4 6 16\ndirect\n0.333333 0.666667 0.917327 Fe\n0.666667 0.333333 0.417327 Fe\n0.333333 0.666667 0.540881 Fe\n0.666667 0.333333 0.040881 Fe\n0.164711 0.329422 0.245914 Mo\n0.835289 0.164711 0.745914 Mo\n0.329422 0.164711 0.745914 Mo\n0.670578 0.835289 0.245914 Mo\n0.164711 0.835289 0.245914 Mo\n0.835289 0.670578 0.745914 Mo\n0.824848 0.649696 0.142775 O\n0.175152 0.824848 0.642775 O\n0.649696 0.824848 0.642775 O\n0.350304 0.175152 0.142775 O\n0.824848 0.175152 0.142775 O\n0.175152 0.350304 0.642775 O\n0.511928 0.023857 0.884389 O\n0.488072 0.511928 0.384389 O\n0.023857 0.511928 0.384389 O\n0.976143 0.488072 0.884389 O\n0.000000 0.000000 0.352923 O\n0.000000 0.000000 0.852923 O\n0.333333 0.666667 0.122034 O\n0.511928 0.488072 0.884389 O\n0.488072 0.976143 0.384389 O\n0.666667 0.333333 0.622034 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 5.385747586772613,
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"formula_full": "Fe4 Mo6 O16",
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{
"id": "mp-1177962",
"created_at": "2022-09-04T14:45:10.321127Z",
"structure_string": "Li8 Fe12 Sn4 O32\n1.0\n8.544843 0.000000 0.000000\n0.000000 8.544843 0.000000\n0.000000 0.000000 8.544843\nLi Fe Sn O\n8 12 4 32\ndirect\n0.123122 0.876878 0.376878 Li\n0.249123 0.749123 0.750877 Li\n0.250877 0.250877 0.250877 Li\n0.376878 0.123122 0.876878 Li\n0.623122 0.623122 0.623122 Li\n0.749123 0.750877 0.249123 Li\n0.750877 0.249123 0.749123 Li\n0.876878 0.376878 0.123122 Li\n0.112491 0.618690 0.124633 Fe\n0.118690 0.375367 0.887509 Fe\n0.124633 0.112491 0.618690 Fe\n0.375367 0.887509 0.118690 Fe\n0.381310 0.624633 0.387509 Fe\n0.387509 0.381310 0.624633 Fe\n0.612491 0.881310 0.875367 Fe\n0.618690 0.124633 0.112491 Fe\n0.624633 0.387509 0.381310 Fe\n0.875367 0.612491 0.881310 Fe\n0.881310 0.875367 0.612491 Fe\n0.887509 0.118690 0.375367 Fe\n0.002682 0.497318 0.502682 Sn\n0.497318 0.502682 0.002682 Sn\n0.502682 0.002682 0.497318 Sn\n0.997318 0.997318 0.997318 Sn\n0.110758 0.124980 0.388785 O\n0.111215 0.889242 0.624980 O\n0.112849 0.612849 0.887151 O\n0.124980 0.388785 0.110758 O\n0.126821 0.137039 0.863275 O\n0.139094 0.360906 0.639094 O\n0.136725 0.626821 0.362961 O\n0.137039 0.863275 0.126821 O\n0.362961 0.136725 0.626821 O\n0.363275 0.373179 0.862961 O\n0.360906 0.639094 0.139094 O\n0.373179 0.862961 0.363275 O\n0.375020 0.611215 0.610758 O\n0.387151 0.387151 0.387151 O\n0.388785 0.110758 0.124980 O\n0.389242 0.875020 0.888785 O\n0.610758 0.375020 0.611215 O\n0.611215 0.610758 0.375020 O\n0.612849 0.887151 0.112849 O\n0.624980 0.111215 0.889242 O\n0.626821 0.362961 0.136725 O\n0.639094 0.139094 0.360906 O\n0.636725 0.873179 0.637039 O\n0.637039 0.636725 0.873179 O\n0.862961 0.363275 0.373179 O\n0.863275 0.126821 0.137039 O\n0.860906 0.860906 0.860906 O\n0.873179 0.637039 0.636725 O\n0.875020 0.888785 0.389242 O\n0.887151 0.112849 0.612849 O\n0.888785 0.389242 0.875020 O\n0.889242 0.624980 0.111215 O\n",
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"formula_full": "Li8 Fe12 Sn4 O32",
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"spacegroup": 198
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{
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}