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{
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"structure_string": "Ca4 Fe12 O28\n1.0\n5.331729 0.000000 0.000000\n0.000000 10.484523 0.000000\n0.000000 0.000000 11.216855\nCa Fe O\n4 12 28\ndirect\n0.685555 0.750000 0.081872 Ca\n0.185555 0.250000 0.418128 Ca\n0.314445 0.250000 0.918128 Ca\n0.814445 0.750000 0.581872 Ca\n0.305295 0.024474 0.690326 Fe\n0.805295 0.975526 0.809674 Fe\n0.694705 0.524474 0.309674 Fe\n0.194705 0.475526 0.190326 Fe\n0.312843 0.750000 0.784061 Fe\n0.812843 0.250000 0.715939 Fe\n0.687157 0.250000 0.215939 Fe\n0.187157 0.750000 0.284061 Fe\n0.805295 0.524474 0.809674 Fe\n0.305295 0.475526 0.690326 Fe\n0.194705 0.024474 0.190326 Fe\n0.694705 0.975526 0.309674 Fe\n0.932344 0.120742 0.275345 O\n0.432344 0.879258 0.224655 O\n0.067656 0.620742 0.724655 O\n0.567656 0.379258 0.775345 O\n0.067656 0.879258 0.724655 O\n0.567656 0.120742 0.775345 O\n0.932344 0.379258 0.275345 O\n0.432344 0.620742 0.224655 O\n0.452553 0.119052 0.281619 O\n0.952553 0.880948 0.218381 O\n0.547447 0.619052 0.718381 O\n0.047447 0.380948 0.781619 O\n0.547447 0.880948 0.718381 O\n0.047447 0.119052 0.781619 O\n0.452553 0.380948 0.281619 O\n0.952553 0.619052 0.218381 O\n0.135823 0.750000 0.442151 O\n0.635823 0.250000 0.057849 O\n0.864177 0.250000 0.557849 O\n0.364177 0.750000 0.942151 O\n0.220115 0.417893 0.041630 O\n0.720115 0.582107 0.458370 O\n0.779885 0.917893 0.958370 O\n0.279885 0.082107 0.541630 O\n0.779885 0.582107 0.958370 O\n0.279885 0.417893 0.541630 O\n0.220115 0.082107 0.041630 O\n0.720115 0.917893 0.458370 O\n",
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{
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"structure_string": "Ti6 Fe10 O24\n1.0\n5.576161 0.000000 0.000000\n0.735959 7.517483 0.000000\n0.015658 0.022161 10.338470\nTi Fe O\n6 10 24\ndirect\n0.712183 0.356485 0.000622 Ti\n0.297072 0.141505 0.503571 Ti\n0.703631 0.854138 0.005095 Ti\n0.199789 0.358877 0.746937 Ti\n0.705797 0.851108 0.499287 Ti\n0.217745 0.344987 0.251784 Ti\n0.289920 0.144883 0.998506 Fe\n0.789859 0.646801 0.748955 Fe\n0.209943 0.850678 0.750582 Fe\n0.286782 0.645872 0.002440 Fe\n0.715231 0.360504 0.501941 Fe\n0.778593 0.140560 0.753343 Fe\n0.794742 0.651474 0.250218 Fe\n0.212142 0.854658 0.247383 Fe\n0.284856 0.643878 0.495393 Fe\n0.793964 0.144827 0.251484 Fe\n0.666586 0.583787 0.924455 O\n0.990186 0.257367 0.912857 O\n0.156861 0.590937 0.814936 O\n0.164965 0.095820 0.669886 O\n0.354476 0.904883 0.918586 O\n0.502079 0.750015 0.654736 O\n0.469308 0.265326 0.851868 O\n0.648405 0.087155 0.565165 O\n0.649397 0.609642 0.419585 O\n0.851420 0.891134 0.835861 O\n0.856336 0.398999 0.682495 O\n0.032077 0.245801 0.404235 O\n0.981193 0.760746 0.598849 O\n0.149791 0.582238 0.310760 O\n0.157328 0.107873 0.171820 O\n0.340701 0.390986 0.589332 O\n0.349262 0.917136 0.431630 O\n0.518163 0.754730 0.147136 O\n0.488309 0.262305 0.346955 O\n0.654981 0.092572 0.061738 O\n0.844161 0.895906 0.338740 O\n0.840995 0.407107 0.162604 O\n0.978764 0.764391 0.091796 O\n0.362007 0.391908 0.086436 O\n",
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"volume": 433.3751761012196,
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"formula_full": "Ti6 Fe10 O24",
"formula_reduced": "Ti3Fe5O12",
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"spacegroup": 1
},
{
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"structure_string": "Ce3 Mg3 Tl3\n1.0\n3.885866 -6.730517 0.000000\n3.885866 6.730517 0.000000\n0.000000 0.000000 4.782213\nCe Mg Tl\n3 3 3\ndirect\n0.575663 0.575663 0.000000 Ce\n0.424337 0.000000 0.000000 Ce\n0.000000 0.424337 0.000000 Ce\n0.000000 0.756855 0.500000 Mg\n0.243145 0.243145 0.500000 Mg\n0.756855 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.666667 0.333333 0.500000 Tl\n",
"nsites": 9,
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"elements": [
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"Tl"
],
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"density": 7.344651117169693,
"density_atomic": 0.03597885616515773,
"volume": 250.1469184758488,
"volume_molar": 16.73799948602007,
"formula_full": "Ce3 Mg3 Tl3",
"formula_reduced": "CeMgTl",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:23.695000Z",
"spacegroup": 189
},
{
"id": "mp-1080149",
"created_at": "2022-09-04T14:47:44.449390Z",
"structure_string": "Yb1 Cu2 S2\n1.0\n1.944877 -3.368626 0.000000\n1.944877 3.368626 0.000000\n0.000000 0.000000 6.422836\nYb Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.632143 Cu\n0.333333 0.666667 0.367857 Cu\n0.666667 0.333333 0.255580 S\n0.333333 0.666667 0.744420 S\n",
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"S"
],
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"volume": 84.15923232702058,
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"formula_full": "Yb1 Cu2 S2",
"formula_reduced": "Yb(CuS)2",
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"spacegroup": 164
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{
"id": "mp-1351862",
"created_at": "2022-09-04T14:47:44.235164Z",
"structure_string": "Fe8 Co2 Bi10 O30\n1.0\n-5.608182 0.000000 0.000000\n2.796566 4.930574 0.000000\n-0.099501 -3.104626 -22.976913\nFe Co Bi O\n8 2 10 30\ndirect\n0.814383 0.083038 0.543173 Fe\n0.210001 0.675023 0.744219 Fe\n0.613913 0.279876 0.945417 Fe\n0.113102 0.780810 0.442110 Fe\n0.512328 0.380312 0.643407 Fe\n0.911171 0.977706 0.845079 Fe\n0.310144 0.575714 0.045931 Fe\n0.709519 0.176507 0.245668 Fe\n0.006459 0.866141 0.145275 Co\n0.399530 0.459006 0.342011 Co\n0.092287 0.889050 0.299364 Bi\n0.500931 0.503616 0.496152 Bi\n0.896584 0.095285 0.699159 Bi\n0.300329 0.699119 0.900892 Bi\n0.695636 0.293536 0.101510 Bi\n0.000428 0.995790 0.002306 Bi\n0.399330 0.598530 0.201317 Bi\n0.798459 0.202555 0.396942 Bi\n0.201085 0.799281 0.598728 Bi\n0.597843 0.396662 0.799647 Bi\n0.610470 0.784931 0.289873 O\n0.013179 0.396664 0.485133 O\n0.414648 0.986837 0.686576 O\n0.816674 0.591669 0.888477 O\n0.213685 0.191992 0.089174 O\n0.315803 0.954662 0.208834 O\n0.699605 0.553600 0.404400 O\n0.104143 0.152325 0.607516 O\n0.500001 0.747832 0.808995 O\n0.904722 0.350598 0.009771 O\n0.195703 0.607785 0.375077 O\n0.591023 0.212163 0.576345 O\n0.989406 0.805803 0.777695 O\n0.393925 0.410736 0.979556 O\n0.799026 0.010337 0.180084 O\n0.098667 0.315739 0.279441 O\n0.494388 0.911460 0.475995 O\n0.897320 0.507501 0.677124 O\n0.295620 0.109719 0.878889 O\n0.689639 0.707870 0.079480 O\n0.553370 0.262059 0.307684 O\n0.954860 0.853578 0.505780 O\n0.355939 0.447125 0.708662 O\n0.754915 0.050333 0.909622 O\n0.153157 0.657586 0.108693 O\n0.173417 0.100715 0.385589 O\n0.563473 0.694777 0.586718 O\n0.960450 0.287372 0.787155 O\n0.363874 0.891393 0.989351 O\n0.771837 0.494882 0.189201 O\n",
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],
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"formula_full": "Fe8 Co2 Bi10 O30",
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{
"id": "mp-1226517",
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"structure_string": "Ce1 Si1 Ge1 Rh2\n1.0\n-2.067450 2.067450 5.152164\n2.067450 -2.067450 5.152164\n2.067450 2.067450 -5.152164\nCe Si Ge Rh\n1 1 1 2\ndirect\n0.998734 0.998734 0.000000 Ce\n0.372501 0.372501 0.000000 Si\n0.618478 0.618478 0.000000 Ge\n0.755144 0.255144 0.500000 Rh\n0.255144 0.755144 0.500000 Rh\n",
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{
"id": "mp-778880",
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"structure_string": "Co16 P24 O84\n1.0\n21.621002 0.000000 0.000000\n0.000000 7.386705 0.000000\n0.000000 7.283051 9.626045\nCo P O\n16 24 84\ndirect\n0.758878 0.324222 0.709654 Co\n0.499414 0.771722 0.265536 Co\n0.253646 0.280074 0.777199 Co\n0.994000 0.807539 0.246447 Co\n0.494000 0.192461 0.253553 Co\n0.753646 0.719926 0.722801 Co\n0.999414 0.228278 0.234464 Co\n0.258878 0.675778 0.790346 Co\n0.741122 0.324222 0.209654 Co\n0.000586 0.771722 0.765536 Co\n0.246354 0.280074 0.277199 Co\n0.506000 0.807539 0.746447 Co\n0.006000 0.192461 0.753553 Co\n0.746354 0.719926 0.222801 Co\n0.500586 0.228278 0.734464 Co\n0.241122 0.675778 0.290346 Co\n0.686997 0.238853 0.993580 P\n0.890084 0.404577 0.831879 P\n0.858436 0.082578 0.157004 P\n0.699939 0.794306 0.445624 P\n0.547004 0.285226 0.968309 P\n0.560411 0.726657 0.525797 P\n0.060411 0.273343 0.974203 P\n0.047004 0.714774 0.531691 P\n0.199939 0.205694 0.054376 P\n0.358436 0.917422 0.342996 P\n0.390084 0.595423 0.668121 P\n0.186997 0.761147 0.506420 P\n0.813003 0.238853 0.493580 P\n0.609916 0.404577 0.331879 P\n0.641564 0.082578 0.657004 P\n0.800061 0.794306 0.945624 P\n0.952996 0.285226 0.468309 P\n0.939589 0.726657 0.025797 P\n0.439589 0.273343 0.474203 P\n0.452996 0.714774 0.031691 P\n0.300061 0.205694 0.554376 P\n0.141564 0.917422 0.842996 P\n0.109916 0.595423 0.168121 P\n0.313003 0.761147 0.006420 P\n0.041920 0.463526 0.596522 O\n0.708255 0.684596 0.374037 O\n0.928830 0.281470 0.789260 O\n0.554281 0.471496 0.608305 O\n0.823698 0.866171 0.200423 O\n0.705104 0.990941 0.077083 O\n0.049440 0.178586 0.895042 O\n0.320254 0.762336 0.325580 O\n0.422976 0.399342 0.682381 O\n0.190418 0.658225 0.428365 O\n0.218648 0.959707 0.134925 O\n0.510463 0.218690 0.889814 O\n0.616396 0.235636 0.954569 O\n0.873492 0.219483 0.994129 O\n0.829184 0.484974 0.749405 O\n0.129385 0.208932 0.025359 O\n0.419759 0.985660 0.261372 O\n0.718596 0.388879 0.851064 O\n0.733586 0.652133 0.586526 O\n0.030120 0.870097 0.376431 O\n0.021226 0.147757 0.107695 O\n0.521226 0.852243 0.392305 O\n0.530120 0.129903 0.123569 O\n0.233586 0.347867 0.913474 O\n0.218596 0.611121 0.648936 O\n0.919759 0.014340 0.238628 O\n0.629385 0.791068 0.474641 O\n0.329184 0.515026 0.750595 O\n0.373492 0.780517 0.505871 O\n0.116396 0.764364 0.545431 O\n0.010463 0.781310 0.610186 O\n0.718648 0.040293 0.365075 O\n0.690418 0.341775 0.071635 O\n0.922976 0.600658 0.817619 O\n0.820254 0.237664 0.174420 O\n0.549440 0.821414 0.604958 O\n0.205104 0.009059 0.422917 O\n0.323698 0.133829 0.299577 O\n0.054281 0.528504 0.891695 O\n0.428830 0.718530 0.710740 O\n0.208255 0.315404 0.125963 O\n0.541920 0.536474 0.903478 O\n0.458080 0.463526 0.096522 O\n0.791745 0.684596 0.874037 O\n0.571170 0.281470 0.289260 O\n0.945719 0.471496 0.108305 O\n0.676302 0.866171 0.700423 O\n0.794896 0.990941 0.577083 O\n0.450560 0.178586 0.395042 O\n0.179746 0.762336 0.825580 O\n0.077024 0.399342 0.182381 O\n0.309582 0.658225 0.928365 O\n0.281352 0.959707 0.634925 O\n0.989537 0.218690 0.389814 O\n0.883604 0.235636 0.454569 O\n0.626508 0.219483 0.494129 O\n0.670816 0.484974 0.249405 O\n0.370615 0.208932 0.525359 O\n0.080241 0.985660 0.761372 O\n0.781404 0.388879 0.351064 O\n0.766414 0.652133 0.086526 O\n0.469880 0.870097 0.876431 O\n0.478774 0.147757 0.607695 O\n0.978774 0.852243 0.892305 O\n0.969880 0.129903 0.623569 O\n0.266414 0.347867 0.413474 O\n0.281404 0.611121 0.148936 O\n0.580241 0.014340 0.738628 O\n0.870615 0.791068 0.974641 O\n0.170816 0.515026 0.250595 O\n0.126508 0.780517 0.005871 O\n0.383604 0.764364 0.045431 O\n0.489537 0.781310 0.110186 O\n0.781352 0.040293 0.865075 O\n0.809582 0.341775 0.571635 O\n0.577024 0.600658 0.317619 O\n0.679746 0.237664 0.674420 O\n0.950560 0.821414 0.104958 O\n0.294896 0.009059 0.922917 O\n0.176302 0.133829 0.799577 O\n0.445719 0.528504 0.391695 O\n0.071170 0.718530 0.210740 O\n0.291745 0.315404 0.625963 O\n0.958080 0.536474 0.403478 O\n",
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"formula_full": "Co16 P24 O84",
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{
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{
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{
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}