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{
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"structure_string": "Ca2 La2 Mg2 Al4 Si6 H2 O26\n1.0\n5.743275 0.000000 0.000000\n0.000000 8.992159 0.000000\n0.000000 4.202626 9.261953\nCa La Mg Al Si H O\n2 2 2 4 6 2 26\ndirect\n0.750000 0.238188 0.152212 Ca\n0.250000 0.761812 0.847788 Ca\n0.750000 0.406370 0.427962 La\n0.250000 0.593630 0.572038 La\n0.250000 0.703975 0.209183 Mg\n0.750000 0.296025 0.790817 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.750000 0.663485 0.038847 Si\n0.250000 0.336515 0.961153 Si\n0.250000 0.313655 0.282367 Si\n0.750000 0.686345 0.717633 Si\n0.750000 0.814705 0.319725 Si\n0.250000 0.185295 0.680275 Si\n0.250000 0.940836 0.317888 H\n0.750000 0.059164 0.682112 H\n0.992379 0.765255 0.032727 O\n0.492379 0.234745 0.967273 O\n0.007621 0.234745 0.967273 O\n0.507621 0.765255 0.032727 O\n0.974587 0.690836 0.359348 O\n0.474587 0.309164 0.640652 O\n0.025413 0.309164 0.640652 O\n0.525413 0.690836 0.359348 O\n0.011434 0.203882 0.341300 O\n0.511434 0.796118 0.658700 O\n0.988566 0.796118 0.658700 O\n0.488566 0.203882 0.341300 O\n0.250000 0.950041 0.125286 O\n0.750000 0.049959 0.874714 O\n0.750000 0.954917 0.149055 O\n0.250000 0.045083 0.850945 O\n0.750000 0.933315 0.409768 O\n0.250000 0.066685 0.590232 O\n0.750000 0.489837 0.177564 O\n0.250000 0.510163 0.822436 O\n0.250000 0.461784 0.331800 O\n0.750000 0.538216 0.668200 O\n0.250000 0.381258 0.104323 O\n0.750000 0.618742 0.895677 O\n0.250000 0.919053 0.422713 O\n0.750000 0.080947 0.577287 O\n",
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},
{
"id": "mp-1228916",
"created_at": "2022-09-04T14:39:29.872306Z",
"structure_string": "Ca8 Al2 Si2 H48 S2 O32 F26\n1.0\n8.456619 8.457117 0.000000\n-8.456619 8.457117 0.000000\n0.000000 8.440778 8.457323\nCa Al Si H S O F\n8 2 2 48 2 32 26\ndirect\n0.205049 0.794366 0.079625 Ca\n0.205634 0.794951 0.420375 Ca\n0.201879 0.125327 0.085800 Ca\n0.874673 0.798121 0.414200 Ca\n0.794951 0.205634 0.920375 Ca\n0.794366 0.205049 0.579625 Ca\n0.798121 0.874673 0.914200 Ca\n0.125327 0.201879 0.585800 Ca\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.489959 0.757762 0.960963 H\n0.242238 0.510041 0.539037 H\n0.049750 0.279235 0.960488 H\n0.720765 0.950250 0.539512 H\n0.490136 0.281381 0.767718 H\n0.239776 0.950319 0.770707 H\n0.049681 0.760224 0.729293 H\n0.718619 0.509864 0.732282 H\n0.490447 0.950911 0.291085 H\n0.239940 0.278891 0.210262 H\n0.049089 0.509553 0.208915 H\n0.721109 0.760060 0.289738 H\n0.510041 0.242238 0.039037 H\n0.757762 0.489959 0.460963 H\n0.950250 0.720765 0.039512 H\n0.279235 0.049750 0.460488 H\n0.509864 0.718619 0.232282 H\n0.760224 0.049681 0.229293 H\n0.950319 0.239776 0.270707 H\n0.281381 0.490136 0.267718 H\n0.509553 0.049089 0.708915 H\n0.760060 0.721109 0.789738 H\n0.950911 0.490447 0.791085 H\n0.278891 0.239940 0.710262 H\n0.415984 0.666242 0.942216 H\n0.333758 0.584016 0.557784 H\n0.141638 0.392712 0.940825 H\n0.607288 0.858362 0.559175 H\n0.416494 0.392110 0.749842 H\n0.333623 0.858508 0.749340 H\n0.141492 0.666377 0.750660 H\n0.607890 0.583506 0.750158 H\n0.416534 0.857951 0.475891 H\n0.333425 0.391788 0.025190 H\n0.142049 0.583466 0.024109 H\n0.608212 0.666575 0.474810 H\n0.584016 0.333758 0.057784 H\n0.666242 0.415984 0.442216 H\n0.858362 0.607288 0.059175 H\n0.392712 0.141638 0.440825 H\n0.583506 0.607890 0.250158 H\n0.666377 0.141492 0.250660 H\n0.858508 0.333623 0.249340 H\n0.392110 0.416494 0.249842 H\n0.583466 0.142049 0.524109 H\n0.666575 0.608212 0.974810 H\n0.857951 0.416534 0.975891 H\n0.391788 0.333425 0.525190 H\n0.374935 0.625065 0.750000 S\n0.625065 0.374935 0.250000 S\n0.399415 0.709712 0.998413 O\n0.290288 0.600585 0.501587 O\n0.101692 0.293207 0.997779 O\n0.706793 0.898308 0.502221 O\n0.400133 0.292664 0.810106 O\n0.291477 0.898873 0.808688 O\n0.101127 0.708523 0.691312 O\n0.707336 0.599867 0.689894 O\n0.400449 0.897081 0.392436 O\n0.291706 0.292159 0.107265 O\n0.102919 0.599551 0.107564 O\n0.707841 0.708294 0.392735 O\n0.600585 0.290288 0.001587 O\n0.709712 0.399415 0.498413 O\n0.898308 0.706793 0.002221 O\n0.293207 0.101692 0.497779 O\n0.599867 0.707336 0.189894 O\n0.708523 0.101127 0.191312 O\n0.898873 0.291477 0.308688 O\n0.292664 0.400133 0.310106 O\n0.599551 0.102919 0.607564 O\n0.708294 0.707841 0.892735 O\n0.897081 0.400449 0.892436 O\n0.292159 0.291706 0.607265 O\n0.425694 0.573771 0.647844 O\n0.426229 0.574306 0.852156 O\n0.425794 0.778410 0.647629 O\n0.221590 0.574206 0.852371 O\n0.574306 0.426229 0.352156 O\n0.573771 0.425694 0.147844 O\n0.574206 0.221590 0.352371 O\n0.778410 0.425794 0.147629 O\n0.127704 0.872296 0.250000 F\n0.872296 0.127704 0.750000 F\n0.396813 0.837998 0.169580 F\n0.162002 0.603187 0.330420 F\n0.929883 0.991390 0.179314 F\n0.008610 0.070117 0.320686 F\n0.397897 0.992616 0.940391 F\n0.171780 0.069066 0.939569 F\n0.930934 0.828220 0.560431 F\n0.007384 0.602103 0.559609 F\n0.397675 0.066494 0.094903 F\n0.172168 0.991415 0.397774 F\n0.933506 0.602325 0.405097 F\n0.008585 0.827832 0.102226 F\n0.603187 0.162002 0.830420 F\n0.837998 0.396813 0.669580 F\n0.070117 0.008610 0.820686 F\n0.991390 0.929883 0.679314 F\n0.602103 0.007384 0.059609 F\n0.828220 0.930934 0.060431 F\n0.069066 0.171780 0.439569 F\n0.992616 0.397897 0.440391 F\n0.602325 0.933506 0.905097 F\n0.827832 0.008585 0.602226 F\n0.066494 0.397675 0.594903 F\n0.991415 0.172168 0.897774 F\n",
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"formula_full": "Ca8 Al2 Si2 H48 S2 O32 F26",
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"updated_at": "2021-11-28T01:34:42.839000Z",
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},
{
"id": "mp-643446",
"created_at": "2022-09-04T14:43:05.820407Z",
"structure_string": "Ca2 Al1 H8 S2 Cl1 O12 F2\n1.0\n-3.481339 3.481339 6.610371\n3.481339 -3.481339 6.610371\n3.481339 3.481339 -6.610371\nCa Al H S Cl O F\n2 1 8 2 1 12 2\ndirect\n0.302368 0.302368 0.000000 Ca\n0.697632 0.697632 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.035780 0.600907 0.759438 H\n0.841469 0.276341 0.240562 H\n0.276341 0.035780 0.434872 H\n0.600907 0.841469 0.565128 H\n0.964220 0.399093 0.240562 H\n0.158531 0.723659 0.759438 H\n0.723659 0.964220 0.565128 H\n0.399093 0.158531 0.434872 H\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 Cl\n0.654441 0.252691 0.274977 O\n0.977714 0.379464 0.725023 O\n0.379464 0.654441 0.401750 O\n0.252691 0.977714 0.598250 O\n0.345559 0.747309 0.725023 O\n0.022286 0.620536 0.274977 O\n0.620536 0.345559 0.598250 O\n0.747309 0.022286 0.401750 O\n0.043796 0.724979 0.768776 O\n0.956204 0.275021 0.231224 O\n0.275021 0.043796 0.318817 O\n0.724979 0.956204 0.681183 O\n0.134219 0.134219 0.000000 F\n0.865781 0.865781 0.000000 F\n",
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"formula_full": "Ca2 Al1 H8 S2 Cl1 O12 F2",
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{
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{
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"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.894985 0.000000 0.000000\n0.000000 4.022411 0.133837\n0.000000 0.440627 13.047663\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.428506 0.758995 Ba\n0.500000 0.570140 0.219629 Sr\n0.500000 0.860675 0.928276 Li\n0.500000 0.497391 0.485141 Nd\n0.000000 0.192155 0.024409 Tl\n0.000000 0.971184 0.607745 Cu\n0.000000 0.023597 0.359520 Cu\n0.500000 0.970553 0.613643 O\n0.000000 0.470650 0.609442 O\n0.500000 0.020778 0.376281 O\n0.000000 0.520563 0.369103 O\n0.000000 0.976424 0.863929 O\n0.000000 0.013302 0.185328 O\n0.500000 0.481751 0.015226 O\n",
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{
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{
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