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{
"id": "mp-505254",
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"structure_string": "Mn2 V2 H8 O4 F10\n1.0\n5.925589 0.000579 2.989180\n-4.012329 6.375158 0.586583\n-6.020841 -0.003660 4.565733\nMn V H O F\n2 2 8 4 10\ndirect\n0.999995 0.999998 0.000003 Mn\n0.499991 0.499988 0.499996 Mn\n0.000000 0.500001 0.000000 V\n0.000001 0.000001 0.500000 V\n0.475935 0.193207 0.990886 H\n0.791850 0.306792 0.509117 H\n0.524061 0.009118 0.806792 H\n0.208158 0.490887 0.693206 H\n0.524066 0.806795 0.009114 H\n0.208151 0.693209 0.490883 H\n0.475940 0.990883 0.193208 H\n0.791843 0.509114 0.306794 H\n0.373531 0.070572 0.070556 O\n0.732408 0.429443 0.429427 O\n0.626470 0.929429 0.929444 O\n0.267593 0.570558 0.570572 O\n0.928542 0.249887 0.250112 F\n0.071460 0.750114 0.749888 F\n0.077381 0.911936 0.337185 F\n0.328117 0.588068 0.162652 F\n0.922625 0.662666 0.088062 F\n0.671726 0.837201 0.411928 F\n0.922621 0.088065 0.662816 F\n0.671884 0.411933 0.837348 F\n0.077376 0.337335 0.911938 F\n0.328275 0.162801 0.588072 F\n",
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{
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"structure_string": "Rb3 Li1 Er1 V2 O8\n1.0\n-3.063735 -5.280827 0.228036\n-3.121882 5.311380 -0.302387\n-0.095257 0.401084 -7.940134\nRb Li Er V O\n3 1 1 2 8\ndirect\n0.659021 0.339696 0.310222 Rb\n0.363215 0.646436 0.675349 Rb\n0.001320 0.089904 0.030127 Rb\n0.006138 0.651775 0.909719 Li\n0.000228 0.990813 0.511741 Er\n0.671179 0.301420 0.742137 V\n0.323269 0.683117 0.250616 V\n0.720700 0.337675 0.961250 O\n0.299835 0.692087 0.032036 O\n0.870258 0.643266 0.673987 O\n0.172576 0.368139 0.329705 O\n0.822792 0.140906 0.658176 O\n0.172668 0.834508 0.324574 O\n0.349394 0.161621 0.658049 O\n0.640323 0.826971 0.323979 O\n",
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"formula_full": "Rb3 Li1 Er1 V2 O8",
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{
"id": "mp-1519816",
"created_at": "2022-09-04T14:41:46.631517Z",
"structure_string": "Ba2 Eu2 Bi2 Sb2 O12\n1.0\n6.057728 -0.000145 -0.026307\n0.001274 6.135076 0.011467\n-0.036547 0.017534 8.597415\nBa Eu Bi Sb O\n2 2 2 2 12\ndirect\n0.994712 0.031678 0.249435 Ba\n0.005288 0.968322 0.750565 Ba\n0.513248 0.540520 0.247201 Eu\n0.486752 0.459480 0.752799 Eu\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.232450 0.197348 0.967553 O\n0.269444 0.691540 0.555972 O\n0.767550 0.802652 0.032447 O\n0.730556 0.308460 0.444028 O\n0.317614 0.721967 0.948936 O\n0.197392 0.237018 0.545100 O\n0.682386 0.278033 0.051064 O\n0.802608 0.762982 0.454900 O\n0.433542 0.951137 0.230733 O\n0.103436 0.493397 0.271589 O\n0.566458 0.048863 0.769267 O\n0.896564 0.506603 0.728411 O\n",
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"formula_full": "Ba2 Eu2 Bi2 Sb2 O12",
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},
{
"id": "mp-1228620",
"created_at": "2022-09-04T14:41:47.253152Z",
"structure_string": "Ba2 Ca2 Tl2 Cu3 O10\n1.0\n3.879983 0.000000 0.000000\n0.000000 3.894882 0.000000\n1.939992 1.947441 18.376855\nBa Ca Tl Cu O\n2 2 2 3 10\ndirect\n0.141199 0.144233 0.717602 Ba\n0.858801 0.861835 0.282398 Ba\n0.044471 0.044531 0.911057 Ca\n0.955529 0.955588 0.088943 Ca\n0.718656 0.704759 0.562688 Tl\n0.281344 0.267447 0.437312 Tl\n0.500000 0.499958 0.000000 Cu\n0.586489 0.587009 0.827022 Cu\n0.413511 0.414032 0.172978 Cu\n0.662776 0.672631 0.674448 O\n0.337224 0.347079 0.325552 O\n0.086792 0.587067 0.826416 O\n0.586837 0.087346 0.826326 O\n0.913208 0.413483 0.173584 O\n0.413163 0.913672 0.173674 O\n0.000000 0.500014 0.000000 O\n0.500000 0.999971 0.000000 O\n0.775277 0.875948 0.449447 O\n0.224723 0.325394 0.550553 O\n",
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"elements": [
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],
"chemical_system": "Ba-Ca-Cu-O-Tl",
"density": 6.662240214169086,
"density_atomic": 0.0684160954106754,
"volume": 277.71242842711695,
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"formula_full": "Ba2 Ca2 Tl2 Cu3 O10",
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"spacegroup": 44
},
{
"id": "mp-1226101",
"created_at": "2022-09-04T14:41:36.660715Z",
"structure_string": "Cs8 Na4 Y1 Ho3 Cl24\n1.0\n25.276007 -3.854689 0.000000\n25.276007 3.854689 0.000000\n24.688152 0.000000 6.650588\nCs Na Y Ho Cl\n8 4 1 3 24\ndirect\n0.812502 0.812502 0.812502 Cs\n0.062513 0.062513 0.062513 Cs\n0.312485 0.312485 0.312485 Cs\n0.562502 0.562502 0.562502 Cs\n0.437498 0.437498 0.437498 Cs\n0.687515 0.687515 0.687515 Cs\n0.937487 0.937487 0.937487 Cs\n0.187498 0.187498 0.187498 Cs\n0.125000 0.125000 0.125000 Na\n0.375011 0.375011 0.375011 Na\n0.624989 0.624989 0.624989 Na\n0.875000 0.875000 0.875000 Na\n0.000000 0.000000 0.000000 Y\n0.249998 0.249998 0.249998 Ho\n0.500000 0.500000 0.500000 Ho\n0.750002 0.750002 0.750002 Ho\n0.801606 0.319037 0.319037 Cl\n0.051571 0.569059 0.569059 Cl\n0.303674 0.817795 0.817795 Cl\n0.551622 0.069028 0.069028 Cl\n0.930972 0.930972 0.448378 Cl\n0.182205 0.182205 0.696326 Cl\n0.430941 0.430941 0.948429 Cl\n0.680963 0.680963 0.198394 Cl\n0.319037 0.801606 0.319037 Cl\n0.569059 0.051571 0.569059 Cl\n0.817795 0.303674 0.817795 Cl\n0.069028 0.551622 0.069028 Cl\n0.448378 0.930972 0.930972 Cl\n0.696326 0.182205 0.182205 Cl\n0.948429 0.430941 0.430941 Cl\n0.198394 0.680963 0.680963 Cl\n0.319037 0.319037 0.801606 Cl\n0.569059 0.569059 0.051571 Cl\n0.817795 0.817795 0.303674 Cl\n0.069028 0.069028 0.551622 Cl\n0.930972 0.448378 0.930972 Cl\n0.182205 0.696326 0.182205 Cl\n0.430941 0.948429 0.430941 Cl\n0.680963 0.198394 0.680963 Cl\n",
"nsites": 40,
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],
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"formula_full": "Cs8 Na4 Y1 Ho3 Cl24",
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{
"id": "mp-554643",
"created_at": "2022-09-04T14:41:47.230151Z",
"structure_string": "K8 Sb4 S4 O16 F12\n1.0\n5.728120 0.000000 0.000000\n0.000000 9.291991 0.000000\n0.000000 0.000000 14.356549\nK Sb S O F\n8 4 4 16 12\ndirect\n0.980322 0.814107 0.110754 K\n0.019678 0.314107 0.389246 K\n0.495880 0.491348 0.191506 K\n0.504120 0.991348 0.308494 K\n0.004120 0.508652 0.691506 K\n0.480322 0.685893 0.889246 K\n0.995880 0.008652 0.808494 K\n0.519678 0.185893 0.610754 K\n0.467931 0.057232 0.021769 Sb\n0.967931 0.442768 0.978231 Sb\n0.032069 0.942768 0.521769 Sb\n0.532069 0.557232 0.478231 Sb\n0.975543 0.706888 0.338733 S\n0.524457 0.293112 0.838733 S\n0.475543 0.793112 0.661267 S\n0.024457 0.206888 0.161267 S\n0.346640 0.367133 0.782537 O\n0.572475 0.647896 0.630926 O\n0.073927 0.120678 0.073779 O\n0.926073 0.620678 0.426221 O\n0.927525 0.352104 0.130926 O\n0.743317 0.270426 0.785796 O\n0.653360 0.867133 0.717463 O\n0.573927 0.379322 0.926221 O\n0.153360 0.632867 0.282537 O\n0.426073 0.879322 0.573779 O\n0.756683 0.729574 0.285796 O\n0.256683 0.770426 0.714204 O\n0.427525 0.147896 0.869074 O\n0.846640 0.132867 0.217463 O\n0.243317 0.229574 0.214204 O\n0.072475 0.852104 0.369074 O\n0.542337 0.406824 0.374316 F\n0.748053 0.420237 0.540268 F\n0.713924 0.927199 0.964138 F\n0.042337 0.093176 0.625684 F\n0.251947 0.920237 0.959732 F\n0.786076 0.072801 0.464138 F\n0.957663 0.593176 0.874316 F\n0.286076 0.427199 0.535862 F\n0.248053 0.079763 0.459732 F\n0.751947 0.579763 0.040268 F\n0.457663 0.906824 0.125684 F\n0.213924 0.572801 0.035862 F\n",
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{
"id": "mp-1211964",
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"structure_string": "K3 In1 C12 O12 F18\n1.0\n5.103392 -8.839334 0.000000\n5.103392 8.839334 0.000000\n0.000000 0.000000 7.511203\nK In C O F\n3 1 12 12 18\ndirect\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.079116 K\n0.666667 0.333333 0.920884 K\n0.000000 0.000000 0.000000 In\n0.401952 0.052594 0.311212 C\n0.598048 0.947406 0.688788 C\n0.947406 0.349358 0.311212 C\n0.052594 0.650642 0.688788 C\n0.650642 0.598048 0.311212 C\n0.349358 0.401952 0.688788 C\n0.315044 0.074966 0.152894 C\n0.684956 0.925034 0.847106 C\n0.925034 0.240078 0.152894 C\n0.074966 0.759922 0.847106 C\n0.759922 0.684956 0.152894 C\n0.240078 0.315044 0.847106 C\n0.178827 0.038550 0.193586 O\n0.821173 0.961450 0.806414 O\n0.961450 0.140278 0.193586 O\n0.038550 0.859722 0.806414 O\n0.859722 0.821173 0.193586 O\n0.140278 0.178827 0.806414 O\n0.382653 0.119478 0.009569 O\n0.617347 0.880522 0.990431 O\n0.880522 0.263175 0.009569 O\n0.119478 0.736825 0.990431 O\n0.736825 0.617347 0.009569 O\n0.263175 0.382653 0.990431 O\n0.361037 0.080137 0.473092 F\n0.638963 0.919863 0.526908 F\n0.919863 0.280901 0.473092 F\n0.080137 0.719099 0.526908 F\n0.719099 0.638963 0.473092 F\n0.280901 0.361037 0.526908 F\n0.554203 0.142447 0.295166 F\n0.445797 0.857553 0.704834 F\n0.857553 0.411757 0.295166 F\n0.142447 0.588243 0.704834 F\n0.588243 0.445797 0.295166 F\n0.411757 0.554203 0.704834 F\n0.094391 0.467136 0.312728 F\n0.905609 0.532864 0.687272 F\n0.532864 0.627255 0.312728 F\n0.467136 0.372745 0.687272 F\n0.372745 0.905609 0.312728 F\n0.627255 0.094391 0.687272 F\n",
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{
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"structure_string": "H24 Pb4 C4 I12 N4\n1.0\n6.262206 6.266971 0.000000\n-6.262206 6.266971 0.000000\n0.000000 0.138871 13.054215\nH Pb C I N\n24 4 4 12 4\ndirect\n0.019735 0.647604 0.227978 H\n0.034649 0.515722 0.332869 H\n0.159078 0.500739 0.223992 H\n0.823538 0.451852 0.219438 H\n0.940582 0.439002 0.119371 H\n0.954203 0.314647 0.215763 H\n0.595745 0.935460 0.116714 H\n0.718655 0.951395 0.212535 H\n0.589329 0.812656 0.214408 H\n0.520970 0.145113 0.226721 H\n0.383175 0.996944 0.228730 H\n0.513388 0.014411 0.332859 H\n0.314647 0.954203 0.715763 H\n0.439002 0.940582 0.619371 H\n0.451852 0.823538 0.719438 H\n0.500739 0.159078 0.723992 H\n0.515722 0.034649 0.832869 H\n0.647604 0.019735 0.727978 H\n0.951395 0.718655 0.712535 H\n0.935460 0.595745 0.616714 H\n0.812656 0.589329 0.714408 H\n0.145113 0.520970 0.726721 H\n0.014411 0.513388 0.832859 H\n0.996944 0.383175 0.728730 H\n0.516635 0.508204 0.988607 Pb\n0.508204 0.516635 0.488607 Pb\n0.011732 0.029193 0.489534 Pb\n0.029193 0.011732 0.989534 Pb\n0.498399 0.027864 0.249908 C\n0.044914 0.530322 0.249552 C\n0.530322 0.044914 0.749552 C\n0.027864 0.498399 0.749908 C\n0.831001 0.702066 0.994600 I\n0.209174 0.323768 0.997389 I\n0.720322 0.206531 0.998125 I\n0.343521 0.829500 0.989702 I\n0.829500 0.343521 0.489702 I\n0.206531 0.720322 0.498125 I\n0.702066 0.831001 0.494600 I\n0.323768 0.209174 0.497389 I\n0.531793 0.522780 0.240126 I\n0.522780 0.531793 0.740126 I\n0.022353 0.005500 0.741783 I\n0.005500 0.022353 0.241783 I\n0.606990 0.926026 0.195669 N\n0.934485 0.428057 0.198579 N\n0.428057 0.934485 0.698579 N\n0.926026 0.606990 0.695669 N\n",
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}