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{
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{
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"structure_string": "Sr6 Ta2 Co2 O14\n1.0\n3.978025 0.000781 -0.000092\n1.988386 -1.960487 10.808480\n-0.001548 -7.838622 0.000936\nSr Ta Co O\n6 2 2 14\ndirect\n0.520109 0.959485 0.760267 Sr\n0.520434 0.959482 0.260250 Sr\n0.307902 0.384090 0.153987 Sr\n0.307894 0.384101 0.653981 Sr\n0.683154 0.633286 0.841696 Sr\n0.683596 0.633285 0.341682 Sr\n0.901541 0.197034 0.950813 Ta\n0.901540 0.197029 0.450815 Ta\n0.107994 0.784041 0.054329 Co\n0.108007 0.784045 0.554331 Co\n0.198584 0.602749 0.098947 O\n0.198573 0.602754 0.598947 O\n0.804568 0.391202 0.902204 O\n0.804565 0.391197 0.402209 O\n0.989912 0.020022 0.994931 O\n0.989908 0.020015 0.494933 O\n0.596808 0.806326 0.048303 O\n0.596801 0.806328 0.548304 O\n0.097293 0.804887 0.798633 O\n0.097770 0.804884 0.298624 O\n0.396246 0.207545 0.948195 O\n0.396244 0.207540 0.448199 O\n0.895268 0.209338 0.197711 O\n0.895292 0.209338 0.697711 O\n",
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{
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"structure_string": "Li5 Mn2 P2 C2 O14\n1.0\n6.632068 0.000000 0.000000\n0.000000 5.026363 0.000000\n0.000000 0.663656 8.436365\nLi Mn P C O\n5 2 2 2 14\ndirect\n0.277051 0.246060 0.263200 Li\n0.722949 0.246060 0.263200 Li\n0.776016 0.752262 0.733968 Li\n0.223984 0.752262 0.733968 Li\n0.000000 0.234387 0.903040 Li\n0.000000 0.784503 0.342159 Mn\n0.500000 0.212835 0.664757 Mn\n0.500000 0.734681 0.419016 P\n0.000000 0.277072 0.588147 P\n0.000000 0.704137 0.036754 C\n0.500000 0.289985 0.953442 C\n0.000000 0.950382 0.069356 O\n0.500000 0.326552 0.099088 O\n0.000000 0.516210 0.152178 O\n0.312333 0.837628 0.327205 O\n0.687667 0.837628 0.327205 O\n0.000000 0.187439 0.417613 O\n0.500000 0.418209 0.442472 O\n0.000000 0.588962 0.576653 O\n0.500000 0.831693 0.590761 O\n0.182455 0.169285 0.688879 O\n0.817545 0.169285 0.688879 O\n0.500000 0.485824 0.839973 O\n0.000000 0.636517 0.891439 O\n0.500000 0.054574 0.897489 O\n",
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{
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"structure_string": "La6 Cr2 W2 S6 O12\n1.0\n4.748880 -8.225301 0.000000\n4.748880 8.225301 0.000000\n0.000000 0.000000 5.630679\nLa Cr W S O\n6 2 2 6 12\ndirect\n0.680373 0.088890 0.250000 La\n0.319627 0.911110 0.750000 La\n0.911110 0.591483 0.250000 La\n0.408517 0.319627 0.250000 La\n0.591483 0.680373 0.750000 La\n0.088890 0.408517 0.750000 La\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 W\n0.333333 0.666667 0.250000 W\n0.045504 0.226793 0.250000 S\n0.954496 0.773207 0.750000 S\n0.773207 0.818712 0.250000 S\n0.181288 0.954496 0.250000 S\n0.818712 0.045504 0.750000 S\n0.226793 0.181288 0.750000 S\n0.839514 0.365925 0.975189 O\n0.160486 0.634075 0.475189 O\n0.634075 0.473589 0.975189 O\n0.526411 0.160486 0.975189 O\n0.473589 0.839514 0.475189 O\n0.365925 0.526411 0.475189 O\n0.160486 0.634075 0.024811 O\n0.839514 0.365925 0.524811 O\n0.365925 0.526411 0.024811 O\n0.473589 0.839514 0.024811 O\n0.526411 0.160486 0.524811 O\n0.634075 0.473589 0.524811 O\n",
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{
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{
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"structure_string": "Mo8 N12 O16 F20\n1.0\n6.495068 0.000000 0.000000\n0.000000 9.837715 0.000000\n0.000000 0.000000 15.433967\nMo N O F\n8 12 16 20\ndirect\n0.500000 0.447873 0.829801 Mo\n0.500000 0.552127 0.170199 Mo\n0.000000 0.052127 0.329801 Mo\n0.000000 0.947873 0.670199 Mo\n0.500000 0.233423 0.973287 Mo\n0.500000 0.766577 0.026713 Mo\n0.000000 0.266577 0.473287 Mo\n0.000000 0.733423 0.526713 Mo\n0.000000 0.613376 0.917913 N\n0.000000 0.386624 0.082087 N\n0.500000 0.886624 0.417913 N\n0.500000 0.113376 0.582087 N\n0.500000 0.162593 0.216801 N\n0.500000 0.837407 0.783199 N\n0.000000 0.337407 0.716801 N\n0.000000 0.662593 0.283199 N\n0.000000 0.936658 0.104831 N\n0.000000 0.063342 0.895169 N\n0.500000 0.563342 0.604831 N\n0.500000 0.436658 0.395169 N\n0.690630 0.356487 0.911026 O\n0.690630 0.643513 0.088974 O\n0.809370 0.143513 0.411026 O\n0.809370 0.856487 0.588974 O\n0.309370 0.643513 0.088974 O\n0.309370 0.356487 0.911026 O\n0.190630 0.856487 0.588974 O\n0.190630 0.143513 0.411026 O\n0.500000 0.323978 0.752056 O\n0.500000 0.676022 0.247944 O\n0.000000 0.176022 0.252056 O\n0.000000 0.823978 0.747944 O\n0.500000 0.106143 0.897813 O\n0.500000 0.893857 0.102187 O\n0.000000 0.393857 0.397813 O\n0.000000 0.606143 0.602187 O\n0.717311 0.556150 0.785576 F\n0.717311 0.443850 0.214424 F\n0.782689 0.943850 0.285576 F\n0.782689 0.056150 0.714424 F\n0.282689 0.443850 0.214424 F\n0.282689 0.556150 0.785576 F\n0.217311 0.056150 0.714424 F\n0.217311 0.943850 0.285576 F\n0.281078 0.168312 0.043045 F\n0.281078 0.831688 0.956955 F\n0.218922 0.331688 0.543045 F\n0.218922 0.668312 0.456955 F\n0.718922 0.831688 0.956955 F\n0.718922 0.168312 0.043045 F\n0.781078 0.668312 0.456955 F\n0.781078 0.331688 0.543045 F\n0.500000 0.394758 0.069856 F\n0.500000 0.605242 0.930144 F\n0.000000 0.105242 0.569856 F\n0.000000 0.894758 0.430144 F\n",
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{
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"structure_string": "Al4 Mo4 O12\n1.0\n5.194591 0.000000 0.000000\n0.000000 5.221372 0.000000\n0.000000 0.000000 8.205346\nAl Mo O\n4 4 12\ndirect\n0.999000 0.526523 0.750000 Al\n0.501000 0.026523 0.250000 Al\n0.499000 0.973477 0.750000 Al\n0.001000 0.473477 0.250000 Al\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.647414 0.853731 0.411067 O\n0.852586 0.353731 0.588933 O\n0.147414 0.646269 0.088933 O\n0.352586 0.146269 0.911067 O\n0.352586 0.146269 0.588933 O\n0.147414 0.646269 0.411067 O\n0.852586 0.353731 0.911067 O\n0.647414 0.853731 0.088933 O\n0.656733 0.354217 0.250000 O\n0.843267 0.854217 0.750000 O\n0.156733 0.145783 0.250000 O\n0.343267 0.645783 0.750000 O\n",
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"nelements": 3,
"elements": [
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"Mo",
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],
"chemical_system": "Al-Mo-O",
"density": 5.101153769802972,
"density_atomic": 0.08986634985052062,
"volume": 222.55271337121226,
"volume_molar": 6.701218832206872,
"formula_full": "Al4 Mo4 O12",
"formula_reduced": "AlMoO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:32.296000Z",
"spacegroup": 62
},
{
"id": "mp-1235267",
"created_at": "2022-09-04T14:39:06.140373Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.429831 -0.265557 0.389764\n-0.267521 5.640043 -0.393030\n0.486403 -0.488192 8.404957\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.785108 0.487643 0.337254 Li\n0.428696 0.611085 0.169532 Tb\n0.950922 0.064265 0.218480 Tb\n0.496539 0.441399 0.739186 Tb\n0.042407 0.924601 0.778629 Tb\n0.070557 0.412623 0.534695 Al\n0.501545 0.032401 0.990099 Al\n0.976609 0.494314 0.963664 Fe\n0.532704 0.965619 0.530894 Fe\n0.335268 0.982323 0.196073 O\n0.121389 0.445590 0.319834 O\n0.636214 0.037493 0.761079 O\n0.898675 0.532706 0.728521 O\n0.772077 0.841739 0.009981 O\n0.754904 0.253249 0.479549 O\n0.235306 0.174792 0.591246 O\n0.295441 0.713056 0.928349 O\n0.246230 0.224913 0.949998 O\n0.313081 0.676386 0.588481 O\n0.700882 0.785496 0.347171 O\n0.705448 0.314974 0.087287 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Al-Fe-Li-O-Tb",
"density": 6.5191406221027,
"density_atomic": 0.08242052323795591,
"volume": 254.79090856255544,
"volume_molar": 7.30660340824761,
"formula_full": "Li1 Tb4 Al2 Fe2 O12",
"formula_reduced": "LiTb4Al2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -169.17433265,
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"updated_at": "2021-11-28T01:34:25.423000Z",
"spacegroup": 1
},
{
"id": "mp-695252",
"created_at": "2022-09-04T14:39:06.142944Z",
"structure_string": "Sr2 La14 Zn3 Cu5 O32\n1.0\n5.401872 0.000000 0.000000\n0.000000 5.561783 0.000000\n0.000000 0.076726 25.941352\nSr La Zn Cu O\n2 14 3 5 32\ndirect\n0.000000 0.504871 0.318781 Sr\n0.000000 0.995778 0.072155 Sr\n0.000000 0.513242 0.820304 La\n0.000000 0.016617 0.932376 La\n0.500000 0.514988 0.569374 La\n0.500000 0.014220 0.679834 La\n0.500000 0.986673 0.820362 La\n0.500000 0.485203 0.931160 La\n0.000000 0.022657 0.426169 La\n0.000000 0.982558 0.569240 La\n0.000000 0.486430 0.680721 La\n0.500000 0.518938 0.070825 La\n0.500000 0.014068 0.180032 La\n0.500000 0.979456 0.317834 La\n0.500000 0.490109 0.428218 La\n0.000000 0.484030 0.180833 La\n0.000000 0.999129 0.751029 Zn\n0.500000 0.002483 0.496586 Zn\n0.500000 0.500951 0.751421 Zn\n0.000000 0.998820 0.249375 Cu\n0.000000 0.498458 0.498759 Cu\n0.500000 0.000558 0.002245 Cu\n0.500000 0.498448 0.250493 Cu\n0.000000 0.503368 0.002243 Cu\n0.251236 0.748112 0.993194 O\n0.000000 0.941273 0.840991 O\n0.000000 0.440998 0.906141 O\n0.748544 0.751423 0.742240 O\n0.749508 0.249440 0.757244 O\n0.748764 0.748112 0.993194 O\n0.500000 0.942971 0.591090 O\n0.500000 0.438641 0.658601 O\n0.500000 0.557510 0.840087 O\n0.500000 0.053767 0.907605 O\n0.245704 0.744036 0.494975 O\n0.246258 0.255645 0.507944 O\n0.251456 0.751423 0.742240 O\n0.250492 0.249440 0.757244 O\n0.000000 0.969832 0.338967 O\n0.000000 0.430387 0.410756 O\n0.000000 0.567280 0.594895 O\n0.000000 0.060086 0.658541 O\n0.742248 0.748301 0.244180 O\n0.740784 0.248071 0.253143 O\n0.754296 0.744036 0.494975 O\n0.753742 0.255645 0.507944 O\n0.500000 0.944953 0.090877 O\n0.500000 0.447053 0.156998 O\n0.500000 0.566196 0.344009 O\n0.500000 0.051417 0.410960 O\n0.252908 0.255951 0.002185 O\n0.257752 0.748301 0.244180 O\n0.259216 0.248071 0.253143 O\n0.000000 0.529317 0.092716 O\n0.000000 0.046289 0.166115 O\n0.747092 0.255951 0.002185 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Cu-La-O-Sr-Zn",
"density": 6.702499291951067,
"density_atomic": 0.07185170709831744,
"volume": 779.3830134525971,
"volume_molar": 8.381346808865201,
"formula_full": "Sr2 La14 Zn3 Cu5 O32",
"formula_reduced": "Sr2La14Zn3Cu5O32",
"formula_anonymous": "A2B3C5D14E32",
"energy": -421.41052328,
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"updated_at": "2021-11-28T01:34:29.180000Z",
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}
]
}