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{
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{
"id": "mp-1210644",
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"formula_full": "Nd2 Hf2 O28",
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"spacegroup": 227
},
{
"id": "mp-761137",
"created_at": "2022-09-04T14:42:38.156450Z",
"structure_string": "Li10 Ti3 Mn5 O16\n1.0\n6.031948 0.000000 0.000000\n-2.991744 5.455428 0.000000\n-0.027121 -0.359578 10.102330\nLi Ti Mn O\n10 3 5 16\ndirect\n0.819043 0.629134 0.561618 Li\n0.420626 0.257642 0.546901 Li\n0.684238 0.358714 0.777954 Li\n0.177935 0.813838 0.076576 Li\n0.857737 0.253895 0.546801 Li\n0.356684 0.697686 0.269013 Li\n0.645713 0.812049 0.075069 Li\n0.237489 0.459571 0.052846 Li\n0.025120 0.044890 0.991150 Li\n0.007437 0.988235 0.485839 Li\n0.835359 0.654291 0.290365 Ti\n0.163015 0.845603 0.791585 Ti\n0.669571 0.865173 0.780870 Ti\n0.655487 0.300385 0.035925 Mn\n0.343048 0.671445 0.520064 Mn\n0.340426 0.171812 0.285798 Mn\n0.848004 0.171246 0.285848 Mn\n0.188017 0.356954 0.780161 Mn\n0.982979 0.953640 0.170532 O\n0.876619 0.728213 0.897138 O\n0.521108 0.504213 0.165215 O\n0.692642 0.365077 0.409983 O\n0.996413 0.502477 0.163882 O\n0.332974 0.162935 0.896010 O\n0.506726 0.999518 0.162617 O\n0.145716 0.808886 0.398399 O\n0.840001 0.164892 0.894072 O\n0.513067 0.001162 0.672847 O\n0.684783 0.809545 0.401424 O\n0.030202 0.547898 0.674777 O\n0.367666 0.717878 0.896657 O\n0.532385 0.547523 0.675611 O\n0.163197 0.305301 0.434151 O\n0.996872 0.981650 0.675002 O\n",
"nsites": 34,
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"elements": [
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"O"
],
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"density_atomic": 0.10227534396751238,
"volume": 332.43593891798645,
"volume_molar": 5.888164758373166,
"formula_full": "Li10 Ti3 Mn5 O16",
"formula_reduced": "Li10Ti3Mn5O16",
"formula_anonymous": "A3B5C10D16",
"energy": -250.64573031,
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"updated_at": "2021-11-28T01:35:50.250000Z",
"spacegroup": 1
},
{
"id": "mp-1217169",
"created_at": "2022-09-04T14:45:53.717942Z",
"structure_string": "Ti4 Cr1 C5\n1.0\n12.374285 -1.512170 0.000000\n12.374285 1.512170 0.000000\n12.189494 0.000000 2.612628\nTi Cr C\n4 1 5\ndirect\n0.602010 0.602010 0.602010 Ti\n0.200602 0.200602 0.200602 Ti\n0.799398 0.799398 0.799398 Ti\n0.397990 0.397990 0.397990 Ti\n0.000000 0.000000 0.000000 Cr\n0.098399 0.098399 0.098399 C\n0.901601 0.901601 0.901601 C\n0.500000 0.500000 0.500000 C\n0.696995 0.696995 0.696995 C\n0.303005 0.303005 0.303005 C\n",
"nsites": 10,
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"Cr",
"C"
],
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"density_atomic": 0.10227551976158439,
"volume": 97.77510809342365,
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"formula_full": "Ti4 Cr1 C5",
"formula_reduced": "Ti4CrC5",
"formula_anonymous": "AB4C5",
"energy": -93.42896221,
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"updated_at": "2021-11-28T01:37:13.621000Z",
"spacegroup": 166
},
{
"id": "mp-765636",
"created_at": "2022-09-04T14:43:16.241200Z",
"structure_string": "Li4 Mn2 Fe3 Ni3 O16\n1.0\n2.880562 5.069377 0.000000\n-2.880562 5.069377 0.000000\n0.000000 0.280329 9.373977\nLi Mn Fe Ni O\n4 2 3 3 16\ndirect\n0.662182 0.662182 0.104717 Li\n0.996784 0.996784 0.008016 Li\n0.997692 0.997692 0.505236 Li\n0.333774 0.333774 0.599433 Li\n0.672069 0.672069 0.513027 Mn\n0.332203 0.332203 0.015775 Mn\n0.339460 0.830283 0.786788 Fe\n0.830283 0.339460 0.786788 Fe\n0.169272 0.169272 0.286324 Fe\n0.829276 0.829276 0.788827 Ni\n0.167259 0.659404 0.287440 Ni\n0.659404 0.167259 0.287440 Ni\n0.339073 0.844753 0.403824 O\n0.520295 0.520295 0.652238 O\n0.671742 0.671742 0.894288 O\n0.993042 0.993042 0.695967 O\n0.993784 0.993784 0.196685 O\n0.844753 0.339073 0.403824 O\n0.518917 0.960706 0.651381 O\n0.960706 0.518917 0.651381 O\n0.169532 0.169532 0.899996 O\n0.838392 0.838392 0.405040 O\n0.034883 0.468819 0.153413 O\n0.468819 0.034883 0.153413 O\n0.338429 0.338429 0.389102 O\n0.171484 0.663688 0.907546 O\n0.475371 0.475371 0.156593 O\n0.663688 0.171484 0.907546 O\n",
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"elements": [
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"Fe",
"Ni",
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],
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"density": 4.471730719979836,
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"volume": 273.76989952851926,
"volume_molar": 5.888145967185002,
"formula_full": "Li4 Mn2 Fe3 Ni3 O16",
"formula_reduced": "Li4Mn2Fe3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -192.25885266,
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"updated_at": "2021-11-28T01:36:12.822000Z",
"spacegroup": 8
},
{
"id": "mp-27200",
"created_at": "2022-09-04T14:48:00.948221Z",
"structure_string": "B52 H76\n1.0\n6.684869 0.000000 0.000000\n0.000000 9.358267 0.000000\n0.000000 2.825812 20.005228\nB H\n52 76\ndirect\n0.562960 0.701859 0.112689 B\n0.062960 0.298141 0.387311 B\n0.437040 0.298141 0.887311 B\n0.937040 0.701859 0.612689 B\n0.806642 0.749887 0.087824 B\n0.306642 0.250113 0.412176 B\n0.193358 0.250113 0.912176 B\n0.693358 0.749887 0.587824 B\n0.956774 0.594513 0.093855 B\n0.456774 0.405487 0.406145 B\n0.043226 0.405487 0.906145 B\n0.543226 0.594513 0.593855 B\n0.705191 0.589263 0.069740 B\n0.205191 0.410737 0.430260 B\n0.294809 0.410737 0.930260 B\n0.794809 0.589263 0.569740 B\n0.805989 0.446692 0.133938 B\n0.305989 0.553308 0.366062 B\n0.194011 0.553308 0.866062 B\n0.694011 0.446692 0.633938 B\n0.832490 0.269364 0.102107 B\n0.332490 0.730636 0.397893 B\n0.167510 0.730636 0.897893 B\n0.667510 0.269364 0.602107 B\n0.613017 0.168629 0.089169 B\n0.113017 0.831371 0.410831 B\n0.386983 0.831371 0.910831 B\n0.886983 0.168629 0.589169 B\n0.480271 0.138721 0.164417 B\n0.980271 0.861279 0.335583 B\n0.519729 0.861279 0.835583 B\n0.019729 0.138721 0.664417 B\n0.611873 0.227620 0.224065 B\n0.111873 0.772380 0.275935 B\n0.388127 0.772380 0.775935 B\n0.888127 0.227620 0.724065 B\n0.678674 0.416835 0.208865 B\n0.178674 0.583165 0.291135 B\n0.321326 0.583165 0.791135 B\n0.821326 0.416835 0.708865 B\n0.549095 0.513495 0.141465 B\n0.049095 0.486505 0.358535 B\n0.450905 0.486505 0.858535 B\n0.950905 0.513495 0.641465 B\n0.739284 0.128865 0.164055 B\n0.239284 0.871135 0.335945 B\n0.260716 0.871135 0.835945 B\n0.760716 0.128865 0.664055 B\n0.846026 0.289966 0.188395 B\n0.346026 0.710034 0.311605 B\n0.153974 0.710034 0.811605 B\n0.653974 0.289966 0.688395 B\n0.973356 0.710463 0.124882 H\n0.473356 0.289537 0.375118 H\n0.026644 0.289537 0.875118 H\n0.526644 0.710463 0.624882 H\n0.430393 0.215542 0.105232 H\n0.930393 0.784458 0.394768 H\n0.569607 0.784458 0.894768 H\n0.069607 0.215542 0.605232 H\n0.434601 0.251855 0.196029 H\n0.934601 0.748145 0.303971 H\n0.565399 0.748145 0.803971 H\n0.065399 0.251855 0.696029 H\n0.699750 0.782934 0.140185 H\n0.199750 0.217066 0.359815 H\n0.300250 0.217066 0.859815 H\n0.800250 0.782934 0.640185 H\n0.516571 0.626518 0.172441 H\n0.016571 0.373482 0.327559 H\n0.483429 0.373482 0.827559 H\n0.983429 0.626518 0.672441 H\n0.673303 0.304550 0.064591 H\n0.173303 0.695450 0.435409 H\n0.326697 0.695450 0.935409 H\n0.826697 0.304550 0.564591 H\n0.985698 0.512273 0.149239 H\n0.485698 0.487727 0.350761 H\n0.014302 0.487727 0.850761 H\n0.514302 0.512273 0.649239 H\n0.427234 0.777875 0.092385 H\n0.927234 0.222125 0.407615 H\n0.572766 0.222125 0.907615 H\n0.360822 0.044246 0.176262 H\n0.072766 0.777875 0.592385 H\n0.344008 0.142539 0.448778 H\n0.155992 0.142539 0.948778 H\n0.655992 0.857461 0.551222 H\n0.093067 0.589781 0.056459 H\n0.593067 0.410219 0.443541 H\n0.906933 0.410219 0.943541 H\n0.406933 0.589781 0.556459 H\n0.664722 0.570135 0.014172 H\n0.164722 0.429865 0.485828 H\n0.335278 0.429865 0.985828 H\n0.835278 0.570135 0.514172 H\n0.970401 0.252510 0.066474 H\n0.470401 0.747490 0.433526 H\n0.029599 0.747490 0.933526 H\n0.529599 0.252510 0.566474 H\n0.590140 0.100243 0.044273 H\n0.090140 0.899757 0.455727 H\n0.409860 0.899757 0.955727 H\n0.909860 0.100243 0.544273 H\n0.495559 0.269924 0.716134 H\n0.995559 0.730076 0.783866 H\n0.504441 0.730076 0.283866 H\n0.004441 0.269924 0.216134 H\n0.674813 0.017352 0.678985 H\n0.174813 0.982648 0.821015 H\n0.325187 0.982648 0.321015 H\n0.825187 0.017352 0.178985 H\n0.103449 0.466321 0.621747 H\n0.603449 0.533679 0.878253 H\n0.896551 0.533679 0.378253 H\n0.396551 0.466321 0.121747 H\n0.782535 0.479156 0.755255 H\n0.282535 0.520844 0.744745 H\n0.217465 0.520844 0.244745 H\n0.717465 0.479156 0.255255 H\n0.909876 0.170970 0.780463 H\n0.409876 0.829030 0.719537 H\n0.090124 0.829030 0.219537 H\n0.590124 0.170970 0.280463 H\n0.139178 0.044246 0.676262 H\n0.639178 0.955754 0.823738 H\n0.860822 0.955754 0.323738 H\n0.844008 0.857461 0.051222 H\n",
"nsites": 128,
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"elements": [
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],
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"formula_full": "B52 H76",
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"energy": -625.65326669,
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"spacegroup": 14
},
{
"id": "mp-766052",
"created_at": "2022-09-04T14:45:03.324959Z",
"structure_string": "Li14 Mn2 O8 F4\n1.0\n5.430487 0.120801 -0.161522\n2.599665 1.582251 4.921530\n-0.206190 -10.008173 0.272077\nLi Mn O F\n14 2 8 4\ndirect\n0.056607 0.267015 0.235028 Li\n0.485963 0.374020 0.749160 Li\n0.530968 0.347112 0.390123 Li\n0.967909 0.661576 0.115492 Li\n0.056792 0.650307 0.442973 Li\n0.527634 0.665533 0.957546 Li\n0.961808 0.017597 0.660791 Li\n0.471841 0.302842 0.059397 Li\n0.957710 0.334870 0.529713 Li\n0.987320 0.383925 0.889109 Li\n0.494540 0.644025 0.617888 Li\n0.472938 0.703128 0.272521 Li\n0.005030 0.648258 0.746699 Li\n0.524463 0.970541 0.830626 Li\n0.505611 0.004562 0.506149 Mn\n0.001059 0.999371 0.962606 Mn\n0.250567 0.238302 0.402136 O\n0.292059 0.763040 0.802159 O\n0.158023 0.237769 0.036134 O\n0.670717 0.251667 0.565419 O\n0.694820 0.261391 0.893513 O\n0.342029 0.759748 0.461238 O\n0.826452 0.764809 0.939879 O\n0.778495 0.768421 0.609759 O\n0.830784 0.700367 0.291062 F\n0.283855 0.726021 0.109116 F\n0.688274 0.285031 0.211720 F\n0.175732 0.268746 0.712044 F\n",
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"formula_full": "Li14 Mn2 O8 F4",
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},
{
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{
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{
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]
}