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{
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{
"id": "mp-645375",
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"structure_string": "Zn2 Bi12 P4 O30\n1.0\n2.761844 7.735454 0.000000\n-2.761844 7.735454 0.000000\n0.000000 4.302914 16.657811\nZn Bi P O\n2 12 4 30\ndirect\n0.003292 0.622593 0.767707 Zn\n0.377407 0.996708 0.232293 Zn\n0.471401 0.106975 0.389876 Bi\n0.130240 0.730483 0.922839 Bi\n0.228529 0.822472 0.595047 Bi\n0.720924 0.226704 0.742648 Bi\n0.361697 0.924392 0.757295 Bi\n0.075608 0.638303 0.242705 Bi\n0.893025 0.528599 0.610124 Bi\n0.177528 0.771471 0.404953 Bi\n0.792071 0.400573 0.912182 Bi\n0.773296 0.279076 0.257352 Bi\n0.599427 0.207929 0.087818 Bi\n0.269517 0.869760 0.077161 Bi\n0.467617 0.104516 0.897269 P\n0.895484 0.532383 0.102731 P\n0.768509 0.512903 0.421025 P\n0.487097 0.231491 0.578975 P\n0.466513 0.597388 0.839798 O\n0.183583 0.950206 0.291609 O\n0.321977 0.242743 0.652220 O\n0.610584 0.682030 0.493656 O\n0.317970 0.389416 0.506344 O\n0.948993 0.051007 0.000000 O\n0.965662 0.085539 0.837890 O\n0.066656 0.269514 0.157870 O\n0.320160 0.487558 0.336930 O\n0.049351 0.253632 0.439133 O\n0.746368 0.950649 0.560867 O\n0.020625 0.168667 0.660774 O\n0.396998 0.190341 0.261692 O\n0.635026 0.464369 0.397977 O\n0.809659 0.603002 0.738308 O\n0.535631 0.364974 0.602023 O\n0.831333 0.979375 0.339226 O\n0.402612 0.533487 0.160202 O\n0.049794 0.816417 0.708391 O\n0.914461 0.034338 0.162110 O\n0.855636 0.499668 0.027496 O\n0.456724 0.543276 0.000000 O\n0.386293 0.979873 0.912008 O\n0.623912 0.737011 0.152143 O\n0.020127 0.613707 0.087992 O\n0.500332 0.144364 0.972504 O\n0.757257 0.678023 0.347780 O\n0.262989 0.376088 0.847857 O\n0.730487 0.933344 0.842130 O\n0.512442 0.679840 0.663070 O\n",
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{
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"structure_string": "Hg4 As10 H12 O4 F62\n1.0\n11.123381 0.000000 0.000000\n0.000000 10.398138 0.000000\n0.000000 4.020995 10.824792\nHg As H O F\n4 10 12 4 62\ndirect\n0.355732 0.355182 0.535186 Hg\n0.855732 0.144818 0.464814 Hg\n0.644268 0.644818 0.464814 Hg\n0.144268 0.855182 0.535186 Hg\n0.000000 0.500000 0.500000 As\n0.500000 0.000000 0.500000 As\n0.180893 0.048193 0.795012 As\n0.680893 0.451807 0.204988 As\n0.819107 0.951807 0.204988 As\n0.319107 0.548193 0.795012 As\n0.178390 0.258009 0.241058 As\n0.678390 0.241991 0.758942 As\n0.821610 0.741991 0.758942 As\n0.321610 0.758009 0.241058 As\n0.920691 0.439412 0.888868 H\n0.420691 0.060588 0.111132 H\n0.079309 0.560588 0.111132 H\n0.579309 0.939412 0.888868 H\n0.926468 0.287673 0.879102 H\n0.426468 0.212327 0.120898 H\n0.073532 0.712327 0.120898 H\n0.573532 0.787673 0.879102 H\n0.052165 0.370760 0.886348 H\n0.552165 0.129240 0.113652 H\n0.947835 0.629240 0.113652 H\n0.447835 0.870760 0.886348 H\n0.968004 0.350244 0.915799 O\n0.468004 0.149756 0.084201 O\n0.031996 0.649756 0.084201 O\n0.531996 0.850244 0.915799 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n0.153369 0.451104 0.530840 F\n0.653369 0.048896 0.469160 F\n0.846631 0.548896 0.469160 F\n0.346631 0.951104 0.530840 F\n0.961394 0.326215 0.519853 F\n0.461394 0.173785 0.480147 F\n0.038606 0.673785 0.480147 F\n0.538606 0.826215 0.519853 F\n0.978100 0.465035 0.657794 F\n0.478100 0.034965 0.342206 F\n0.021900 0.534965 0.342206 F\n0.521900 0.965035 0.657794 F\n0.249653 0.167542 0.649733 F\n0.749653 0.332458 0.350267 F\n0.750347 0.832458 0.350267 F\n0.250347 0.667542 0.649733 F\n0.330928 0.999851 0.847718 F\n0.830928 0.500149 0.152282 F\n0.669072 0.000149 0.152282 F\n0.169072 0.499851 0.847718 F\n0.121082 0.928013 0.928004 F\n0.621082 0.571987 0.071996 F\n0.878918 0.071987 0.071996 F\n0.378918 0.428013 0.928004 F\n0.040138 0.101805 0.728546 F\n0.540138 0.398195 0.271454 F\n0.959862 0.898195 0.271454 F\n0.459862 0.601805 0.728546 F\n0.184345 0.178995 0.857894 F\n0.684345 0.321005 0.142106 F\n0.815655 0.821005 0.142106 F\n0.315655 0.678995 0.857894 F\n0.186332 0.923702 0.720403 F\n0.686332 0.576298 0.279597 F\n0.813668 0.076298 0.279597 F\n0.313668 0.423702 0.720403 F\n0.221232 0.301148 0.372299 F\n0.721232 0.198852 0.627701 F\n0.778768 0.698852 0.627701 F\n0.278768 0.801148 0.372299 F\n0.333244 0.272833 0.196771 F\n0.833244 0.227167 0.803229 F\n0.666756 0.727167 0.803229 F\n0.166756 0.772833 0.196771 F\n0.164012 0.438286 0.151684 F\n0.664012 0.061714 0.848316 F\n0.835988 0.561714 0.848316 F\n0.335988 0.938286 0.151684 F\n0.139824 0.217721 0.111412 F\n0.639824 0.282279 0.888588 F\n0.860176 0.782279 0.888588 F\n0.360176 0.717721 0.111412 F\n0.026206 0.255295 0.286248 F\n0.526206 0.244705 0.713752 F\n0.973794 0.744705 0.713752 F\n0.473794 0.755295 0.286248 F\n0.197403 0.082520 0.328744 F\n0.697404 0.417480 0.671256 F\n0.802597 0.917480 0.671256 F\n0.302597 0.582520 0.328744 F\n",
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],
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"density_atomic": 0.07348113863522693,
"volume": 1252.0219706543185,
"volume_molar": 8.195491893361844,
"formula_full": "Hg4 As10 H12 O4 F62",
"formula_reduced": "Hg2As5H6O2F31",
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"energy": -425.07468852,
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"updated_at": "2021-11-28T01:35:31.512000Z",
"spacegroup": 14
},
{
"id": "mp-557355",
"created_at": "2022-09-04T14:41:36.299853Z",
"structure_string": "Rb4 Si2 P8 O26\n1.0\n4.927695 0.000000 0.000000\n1.119869 7.799295 0.000000\n1.705011 1.427087 15.301883\nRb Si P O\n4 2 8 26\ndirect\n0.725420 0.696525 0.972203 Rb\n0.274580 0.303475 0.027797 Rb\n0.321891 0.257311 0.510684 Rb\n0.678109 0.742689 0.489316 Rb\n0.455220 0.056904 0.758400 Si\n0.544780 0.943097 0.241600 Si\n0.682750 0.319077 0.210756 P\n0.317250 0.680923 0.789244 P\n0.106645 0.794220 0.150059 P\n0.328006 0.597648 0.305545 P\n0.979988 0.089306 0.336558 P\n0.020012 0.910694 0.663442 P\n0.893355 0.205780 0.849941 P\n0.671994 0.402352 0.694455 P\n0.805575 0.276563 0.935681 O\n0.289696 0.017797 0.327542 O\n0.512430 0.590616 0.711560 O\n0.487570 0.409384 0.288440 O\n0.459461 0.274769 0.710752 O\n0.798726 0.870878 0.156888 O\n0.549370 0.161742 0.194487 O\n0.194425 0.723437 0.064319 O\n0.283707 0.928754 0.172707 O\n0.716293 0.071246 0.827293 O\n0.738174 0.437497 0.132005 O\n0.450630 0.838258 0.805513 O\n0.201274 0.129122 0.843112 O\n0.710304 0.982203 0.672458 O\n0.182604 0.580873 0.394609 O\n0.115751 0.846883 0.576647 O\n0.869861 0.362106 0.771006 O\n0.046137 0.751490 0.741805 O\n0.817396 0.419127 0.605391 O\n0.540539 0.725231 0.289248 O\n0.261826 0.562503 0.867995 O\n0.953863 0.248510 0.258195 O\n0.884249 0.153117 0.423353 O\n0.806105 0.956027 0.310844 O\n0.193895 0.043973 0.689156 O\n0.130139 0.637894 0.228994 O\n",
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],
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"density": 2.998158605460987,
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"formula_full": "Rb4 Si2 P8 O26",
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"energy": -296.20291906,
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"spacegroup": 2
},
{
"id": "mp-1192758",
"created_at": "2022-09-04T14:41:36.745083Z",
"structure_string": "Ca2 Al4 Si4 O20\n1.0\n3.981524 3.091452 0.000000\n-3.981524 3.091452 0.000000\n0.000000 0.000000 13.268285\nCa Al Si O\n2 4 4 20\ndirect\n0.355177 0.644823 0.250000 Ca\n0.644823 0.355177 0.750000 Ca\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.969031 0.030969 0.364766 Si\n0.030969 0.969031 0.635234 Si\n0.969031 0.030969 0.135234 Si\n0.030969 0.969031 0.864766 Si\n0.054167 0.945833 0.250000 O\n0.945833 0.054167 0.750000 O\n0.072531 0.360090 0.378601 O\n0.360090 0.072531 0.621399 O\n0.072531 0.360090 0.121399 O\n0.360090 0.072531 0.878601 O\n0.927469 0.639910 0.621399 O\n0.639910 0.927469 0.378601 O\n0.927469 0.639910 0.878601 O\n0.639910 0.927469 0.121399 O\n0.134665 0.865335 0.441231 O\n0.865335 0.134665 0.558769 O\n0.134665 0.865335 0.058769 O\n0.865335 0.134665 0.941231 O\n0.579334 0.420666 0.471789 O\n0.420666 0.579334 0.528211 O\n0.579334 0.420666 0.028211 O\n0.420666 0.579334 0.971789 O\n0.651002 0.348998 0.250000 O\n0.348998 0.651002 0.750000 O\n",
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],
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"formula_full": "Ca2 Al4 Si4 O20",
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{
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"structure_string": "K4 H4 S8 O28\n1.0\n7.387971 0.000000 0.000000\n0.000000 10.885251 0.000000\n-2.791280 0.000000 8.033293\nK H S O\n4 4 8 28\ndirect\n0.343333 0.795490 0.963751 K\n0.656667 0.295490 0.536249 K\n0.656667 0.204510 0.036249 K\n0.343333 0.704510 0.463751 K\n0.099632 0.049520 0.287138 H\n0.900368 0.549520 0.212862 H\n0.900368 0.950480 0.712862 H\n0.099632 0.450480 0.787138 H\n0.905149 0.901090 0.170094 S\n0.094851 0.401090 0.329906 S\n0.094851 0.098910 0.829906 S\n0.905149 0.598910 0.670094 S\n0.673632 0.943382 0.385764 S\n0.326368 0.443382 0.114236 S\n0.326368 0.056618 0.614236 S\n0.673632 0.556618 0.885764 S\n0.979582 0.035860 0.183359 O\n0.020418 0.535860 0.316641 O\n0.020418 0.964140 0.816641 O\n0.979582 0.464140 0.683359 O\n0.055988 0.815708 0.176092 O\n0.944012 0.315708 0.323908 O\n0.944012 0.184292 0.823908 O\n0.055988 0.684292 0.676092 O\n0.868734 0.878218 0.344314 O\n0.131266 0.378218 0.155686 O\n0.131266 0.121782 0.655686 O\n0.868734 0.621782 0.844314 O\n0.511057 0.871701 0.287288 O\n0.488943 0.371701 0.212712 O\n0.488943 0.128299 0.712712 O\n0.511057 0.628299 0.787288 O\n0.675694 0.071822 0.342087 O\n0.324306 0.571822 0.157913 O\n0.324306 0.928178 0.657913 O\n0.675694 0.428178 0.842087 O\n0.730817 0.915890 0.563594 O\n0.269183 0.415890 0.936406 O\n0.269183 0.084110 0.436406 O\n0.730817 0.584110 0.063594 O\n0.727385 0.899975 0.035006 O\n0.272615 0.399975 0.464994 O\n0.272615 0.100025 0.964994 O\n0.727385 0.600025 0.535006 O\n",
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"formula_full": "K4 H4 S8 O28",
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{
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"created_at": "2022-09-04T14:41:36.756584Z",
"structure_string": "Eu4 Si4 Pd4\n1.0\n6.502633 0.000000 0.000000\n0.000000 6.502633 0.000000\n0.000000 0.000000 6.502633\nEu Si Pd\n4 4 4\ndirect\n0.369271 0.869271 0.630729 Eu\n0.869271 0.630729 0.369271 Eu\n0.630729 0.369271 0.869271 Eu\n0.130729 0.130729 0.130729 Eu\n0.664891 0.164891 0.335109 Si\n0.164891 0.335109 0.664891 Si\n0.335109 0.664891 0.164891 Si\n0.835109 0.835109 0.835109 Si\n0.083030 0.583030 0.916970 Pd\n0.583030 0.916970 0.083030 Pd\n0.916970 0.083030 0.583030 Pd\n0.416970 0.416970 0.416970 Pd\n",
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],
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"formula_full": "Eu4 Si4 Pd4",
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{
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"structure_string": "K4 Pt2 C8 I4 N8\n1.0\n9.506457 0.000000 0.000000\n0.000000 7.419990 0.000000\n0.000000 2.733238 8.638391\nK Pt C I N\n4 2 8 4 8\ndirect\n0.292989 0.469407 0.882764 K\n0.792989 0.530593 0.617236 K\n0.207011 0.469407 0.382764 K\n0.707011 0.530593 0.117236 K\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.957874 0.803506 0.203126 C\n0.960580 0.802055 0.893957 C\n0.457874 0.196494 0.296874 C\n0.039420 0.197945 0.106043 C\n0.460580 0.197945 0.606043 C\n0.539420 0.802055 0.393957 C\n0.042126 0.196494 0.796874 C\n0.542126 0.803506 0.703126 C\n0.775835 0.105203 0.467985 I\n0.724165 0.105203 0.967985 I\n0.224165 0.894797 0.532015 I\n0.275835 0.894797 0.032015 I\n0.066716 0.316772 0.682041 N\n0.433284 0.316772 0.182041 N\n0.933284 0.683228 0.317959 N\n0.566716 0.683228 0.817959 N\n0.433823 0.316732 0.662292 N\n0.566177 0.683268 0.337708 N\n0.933823 0.683268 0.837708 N\n0.066177 0.316732 0.162292 N\n",
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