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{
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{
"id": "mp-758164",
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"structure_string": "Fe3 Co2 Sb1 P6 O24\n1.0\n7.376682 -4.337737 0.000000\n7.376682 4.337737 0.000000\n4.825946 0.000000 7.066940\nFe Co Sb P O\n3 2 1 6 24\ndirect\n0.354638 0.354638 0.354638 Fe\n0.145196 0.145196 0.145196 Fe\n0.643387 0.643387 0.643387 Fe\n0.006908 0.006908 0.006908 Co\n0.499328 0.499328 0.499328 Co\n0.857351 0.857351 0.857351 Sb\n0.746050 0.047132 0.452282 P\n0.047132 0.452282 0.746050 P\n0.452282 0.746050 0.047132 P\n0.541110 0.252411 0.953199 P\n0.953199 0.541110 0.252411 P\n0.252411 0.953199 0.541110 P\n0.888125 0.500852 0.681764 O\n0.500852 0.681764 0.888125 O\n0.681764 0.888125 0.500852 O\n0.909949 0.059177 0.260660 O\n0.813300 0.011448 0.612639 O\n0.589255 0.243430 0.440825 O\n0.059177 0.260660 0.909949 O\n0.243430 0.440825 0.589255 O\n0.390342 0.179626 0.994339 O\n0.440825 0.589255 0.243430 O\n0.744096 0.086236 0.939700 O\n0.994339 0.390342 0.179626 O\n0.011448 0.612639 0.813300 O\n0.260660 0.909949 0.059177 O\n0.562399 0.406977 0.755110 O\n0.612639 0.813300 0.011448 O\n0.755110 0.562399 0.406977 O\n0.939700 0.744096 0.086236 O\n0.406977 0.755110 0.562399 O\n0.179626 0.994339 0.390342 O\n0.086236 0.939700 0.744096 O\n0.310694 0.110769 0.509285 O\n0.509285 0.310694 0.110769 O\n0.110769 0.509285 0.310694 O\n",
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{
"id": "mp-777374",
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"structure_string": "Li32 Ti13 Cr3 O48\n1.0\n-5.081235 0.000000 0.000000\n-0.005193 -8.829199 0.000000\n1.595274 2.852911 19.327517\nLi Ti Cr O\n32 13 3 48\ndirect\n0.990916 0.168645 0.249848 Li\n0.875400 0.377000 0.375134 Li\n0.751388 0.250135 0.000130 Li\n0.742901 0.921069 0.000396 Li\n0.988868 0.168815 0.749254 Li\n0.759527 0.580884 0.499043 Li\n0.874016 0.375771 0.875148 Li\n0.754596 0.248954 0.500045 Li\n0.741143 0.918945 0.499689 Li\n0.624927 0.124994 0.125005 Li\n0.754221 0.578471 0.999208 Li\n0.509070 0.330617 0.249946 Li\n0.626462 0.125398 0.624857 Li\n0.498738 0.999925 0.249780 Li\n0.495435 0.669816 0.250250 Li\n0.506379 0.332489 0.750619 Li\n0.376236 0.874520 0.374847 Li\n0.501023 0.999479 0.750674 Li\n0.251020 0.749186 0.999460 Li\n0.488854 0.668711 0.750745 Li\n0.243545 0.420810 0.999744 Li\n0.374511 0.873403 0.874849 Li\n0.258534 0.081408 0.500501 Li\n0.245734 0.750051 0.499879 Li\n0.124941 0.624999 0.124998 Li\n0.240721 0.419674 0.500665 Li\n0.007368 0.830523 0.250575 Li\n0.257339 0.079745 0.999734 Li\n0.125894 0.623558 0.625151 Li\n0.997344 0.500849 0.250407 Li\n0.009963 0.831692 0.749840 Li\n0.005942 0.498876 0.749622 Li\n0.872967 0.039241 0.373667 Ti\n0.872788 0.707184 0.873419 Ti\n0.879661 0.041031 0.874497 Ti\n0.626352 0.790897 0.124969 Ti\n0.623988 0.458852 0.125008 Ti\n0.622055 0.791093 0.625163 Ti\n0.626803 0.459166 0.626677 Ti\n0.376141 0.541458 0.375998 Ti\n0.372616 0.208582 0.375450 Ti\n0.379195 0.211275 0.876818 Ti\n0.124020 0.958466 0.124990 Ti\n0.126449 0.291380 0.125070 Ti\n0.118280 0.959651 0.623305 Ti\n0.877484 0.709823 0.375093 Cr\n0.371876 0.540708 0.875118 Cr\n0.131057 0.290273 0.624834 Cr\n0.962328 0.106423 0.068361 O\n0.928623 0.784446 0.068089 O\n0.928079 0.427433 0.067218 O\n0.959942 0.105064 0.567996 O\n0.821232 0.965368 0.181749 O\n0.822002 0.322556 0.182992 O\n0.929669 0.785283 0.568269 O\n0.930664 0.425063 0.568245 O\n0.787732 0.643437 0.181555 O\n0.709850 0.857244 0.318429 O\n0.821431 0.965858 0.681840 O\n0.826068 0.320328 0.681820 O\n0.680766 0.537127 0.319085 O\n0.678082 0.176514 0.317107 O\n0.786464 0.643172 0.682083 O\n0.712779 0.855885 0.818059 O\n0.462362 0.606364 0.068363 O\n0.576799 0.716635 0.430574 O\n0.572193 0.072377 0.433013 O\n0.674878 0.533069 0.818964 O\n0.677119 0.177658 0.816935 O\n0.428039 0.927296 0.067013 O\n0.428918 0.284571 0.068342 O\n0.536298 0.393824 0.432081 O\n0.465596 0.605940 0.568113 O\n0.567131 0.712095 0.930617 O\n0.571050 0.073472 0.932830 O\n0.322066 0.822426 0.182813 O\n0.321344 0.465673 0.181948 O\n0.428215 0.927633 0.567009 O\n0.419968 0.283126 0.568939 O\n0.540311 0.393264 0.931820 O\n0.287544 0.143402 0.181621 O\n0.214863 0.357326 0.318241 O\n0.323075 0.824204 0.682913 O\n0.324578 0.466340 0.681863 O\n0.168640 0.679371 0.318118 O\n0.179083 0.034075 0.318278 O\n0.285039 0.149015 0.681146 O\n0.213913 0.362808 0.819485 O\n0.074684 0.571589 0.432997 O\n0.071489 0.214091 0.431583 O\n0.176096 0.678366 0.817020 O\n0.177701 0.036302 0.817976 O\n0.036566 0.888511 0.430937 O\n0.078821 0.570729 0.932225 O\n0.070834 0.215778 0.931620 O\n0.034390 0.892979 0.931585 O\n",
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"density_atomic": 0.11071452032470704,
"volume": 867.0949367657303,
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"formula_full": "Li32 Ti13 Cr3 O48",
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"updated_at": "2021-11-28T01:37:49.380000Z",
"spacegroup": 1
},
{
"id": "mp-18595",
"created_at": "2022-09-04T14:46:42.657358Z",
"structure_string": "Lu2 Cu2 B10 O20\n1.0\n-3.139558 4.276241 6.319740\n3.139558 -4.276241 6.319740\n3.139558 4.276241 -6.319740\nLu Cu B O\n2 2 10 20\ndirect\n0.250000 0.750000 0.500000 Lu\n0.750000 0.250000 0.500000 Lu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.092885 0.783594 0.076301 B\n0.250000 0.250000 0.000000 B\n0.750000 0.750000 0.000000 B\n0.292707 0.983415 0.076301 B\n0.907115 0.216406 0.923699 B\n0.707293 0.016585 0.923699 B\n0.592885 0.516585 0.309291 B\n0.207293 0.283594 0.690709 B\n0.407115 0.483415 0.690709 B\n0.792707 0.716406 0.309291 B\n0.458386 0.051962 0.282609 O\n0.269353 0.551962 0.593575 O\n0.958386 0.675777 0.406425 O\n0.769353 0.175777 0.717391 O\n0.230647 0.824223 0.282609 O\n0.541614 0.948038 0.717391 O\n0.730647 0.448038 0.406425 O\n0.041614 0.324223 0.593575 O\n0.908033 0.663139 0.944035 O\n0.719104 0.963998 0.055965 O\n0.408033 0.463998 0.244894 O\n0.219104 0.163139 0.755106 O\n0.372325 0.352472 0.724796 O\n0.627675 0.647528 0.275204 O\n0.872325 0.147528 0.019853 O\n0.127675 0.852472 0.980147 O\n0.591967 0.536002 0.755106 O\n0.780896 0.836861 0.244894 O\n0.091967 0.336861 0.055965 O\n0.280896 0.036002 0.944035 O\n",
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"spacegroup": 72
},
{
"id": "mp-1224736",
"created_at": "2022-09-04T14:46:29.994767Z",
"structure_string": "Mg3 Ni3 B6 P6 H36 O48\n1.0\n6.426857 -7.558094 0.000000\n6.426857 7.558094 0.000000\n-2.461591 0.000000 9.610923\nMg Ni B P H O\n3 3 6 6 36 48\ndirect\n0.500000 0.999126 0.000874 Mg\n0.000874 0.500000 0.999126 Mg\n0.999126 0.000874 0.500000 Mg\n0.501059 0.498940 0.000000 Ni\n0.000000 0.501060 0.498941 Ni\n0.498940 0.000000 0.501060 Ni\n0.810502 0.189498 0.000000 B\n0.000000 0.810502 0.189498 B\n0.189498 0.000000 0.810502 B\n0.500000 0.690124 0.309876 B\n0.309876 0.500000 0.690124 B\n0.690124 0.309876 0.500000 B\n0.188819 0.811181 0.000000 P\n0.000000 0.188819 0.811181 P\n0.811181 0.000000 0.188819 P\n0.500000 0.309403 0.690597 P\n0.690597 0.500000 0.309403 P\n0.309403 0.690597 0.500000 P\n0.951520 0.277370 0.296452 H\n0.296452 0.951520 0.277370 H\n0.277370 0.296452 0.951520 H\n0.793167 0.771499 0.452857 H\n0.452857 0.793167 0.771499 H\n0.771499 0.452857 0.793167 H\n0.547143 0.228501 0.206833 H\n0.206833 0.547143 0.228501 H\n0.228501 0.206833 0.547143 H\n0.703548 0.722630 0.048480 H\n0.048480 0.703548 0.722630 H\n0.722630 0.048480 0.703548 H\n0.085014 0.779635 0.378532 H\n0.378532 0.085014 0.779635 H\n0.779635 0.378532 0.085014 H\n0.878331 0.277077 0.587712 H\n0.587712 0.878331 0.277077 H\n0.277077 0.587712 0.878331 H\n0.412288 0.722923 0.121669 H\n0.121669 0.412288 0.722923 H\n0.722923 0.121669 0.412288 H\n0.621468 0.220365 0.914986 H\n0.914986 0.621468 0.220365 H\n0.220365 0.914986 0.621468 H\n0.080244 0.383291 0.275884 H\n0.275884 0.080244 0.383291 H\n0.383291 0.275884 0.080244 H\n0.773359 0.876850 0.580787 H\n0.580787 0.773359 0.876850 H\n0.876850 0.580787 0.773359 H\n0.419213 0.123150 0.226641 H\n0.226641 0.419213 0.123150 H\n0.123150 0.226641 0.419213 H\n0.724116 0.616709 0.919756 H\n0.919756 0.724116 0.616709 H\n0.616709 0.919756 0.724116 H\n0.039197 0.852176 0.341296 O\n0.341296 0.039197 0.852176 O\n0.852176 0.341296 0.039197 O\n0.841133 0.350352 0.543969 O\n0.543969 0.841133 0.350352 O\n0.350352 0.543969 0.841133 O\n0.456031 0.649648 0.158867 O\n0.158867 0.456031 0.649648 O\n0.649648 0.158867 0.456031 O\n0.658704 0.147824 0.960803 O\n0.960803 0.658704 0.147824 O\n0.147824 0.960803 0.658704 O\n0.857174 0.048875 0.346444 O\n0.346444 0.857174 0.048875 O\n0.048875 0.346444 0.857174 O\n0.847287 0.556416 0.353022 O\n0.353022 0.847287 0.556416 O\n0.556416 0.353022 0.847287 O\n0.646978 0.443584 0.152713 O\n0.152713 0.646978 0.443584 O\n0.443584 0.152713 0.646978 O\n0.653556 0.951125 0.142826 O\n0.142826 0.653556 0.951125 O\n0.951125 0.142826 0.653556 O\n0.035739 0.342981 0.349001 O\n0.349001 0.035739 0.342981 O\n0.342981 0.349001 0.035739 O\n0.846035 0.836519 0.537244 O\n0.537244 0.846035 0.836519 O\n0.836519 0.537244 0.846035 O\n0.462756 0.163481 0.153965 O\n0.153965 0.462756 0.163481 O\n0.163481 0.153965 0.462756 O\n0.650999 0.657019 0.964261 O\n0.964261 0.650999 0.657019 O\n0.657019 0.964261 0.650999 O\n0.864749 0.127116 0.121761 O\n0.121761 0.864749 0.127116 O\n0.127116 0.121761 0.864749 O\n0.619164 0.624120 0.360194 O\n0.360194 0.619164 0.624120 O\n0.624120 0.360194 0.619164 O\n0.639806 0.375880 0.380836 O\n0.380836 0.639806 0.375880 O\n0.375880 0.380836 0.639806 O\n0.878239 0.872884 0.135251 O\n0.135251 0.878239 0.872884 O\n0.872884 0.135251 0.878239 O\n",
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"volume": 933.6971199944289,
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"formula_full": "Mg3 Ni3 B6 P6 H36 O48",
"formula_reduced": "MgNiB2P2(H3O4)4",
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"updated_at": "2021-11-28T01:37:36.092000Z",
"spacegroup": 155
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{
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"structure_string": "Mg4 Ag2 W2 O12\n1.0\n5.370182 0.000000 0.000000\n0.000000 5.231423 0.000000\n0.000000 5.160305 8.466273\nMg Ag W O\n4 2 2 12\ndirect\n0.030995 0.285746 0.716524 Mg\n0.530995 0.714254 0.783476 Mg\n0.969005 0.714254 0.283476 Mg\n0.469005 0.285746 0.216524 Mg\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.274223 0.717634 0.624757 O\n0.774223 0.282366 0.875243 O\n0.725777 0.282366 0.375243 O\n0.225777 0.717634 0.124757 O\n0.166841 0.353813 0.466232 O\n0.666841 0.646187 0.033768 O\n0.833159 0.646187 0.533768 O\n0.333159 0.353813 0.966232 O\n0.355691 0.046446 0.808095 O\n0.855691 0.953554 0.691905 O\n0.144309 0.046446 0.308095 O\n0.644309 0.953554 0.191905 O\n",
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{
"id": "mp-1094407",
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"structure_string": "Y3 Mg3\n1.0\n1.806215 -8.608935 0.000000\n1.806215 8.608935 0.000000\n0.000000 0.000000 5.453057\nY Mg\n3 3\ndirect\n0.990704 0.009296 0.000000 Y\n0.671118 0.328882 0.000000 Y\n0.112130 0.887870 0.500000 Y\n0.332821 0.667179 0.000000 Mg\n0.443127 0.556873 0.500000 Mg\n0.783433 0.216567 0.500000 Mg\n",
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{
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"structure_string": "Li1 Lu2 Re1\n1.0\n0.000000 3.420720 3.420720\n3.420720 0.000000 3.420720\n3.420720 3.420720 0.000000\nLi Lu Re\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Re\n",
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