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{
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"results": [
{
"id": "mp-684696",
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"structure_string": "Ba1 Na4 Ti2 Si10 B2 O30\n1.0\n7.567584 0.000000 0.000000\n0.888966 9.714366 0.000000\n0.699164 4.391219 8.689631\nBa Na Ti Si B O\n1 4 2 10 2 30\ndirect\n0.000000 0.000000 0.000000 Ba\n0.426657 0.734692 0.064343 Na\n0.435900 0.265566 0.384784 Na\n0.564100 0.734434 0.615216 Na\n0.573343 0.265308 0.935657 Na\n0.574811 0.893189 0.270380 Ti\n0.425189 0.106811 0.729620 Ti\n0.816247 0.398329 0.164105 Si\n0.896524 0.410597 0.647144 Si\n0.828340 0.055003 0.293692 Si\n0.773518 0.098424 0.687304 Si\n0.714491 0.622763 0.299682 Si\n0.285509 0.377237 0.700318 Si\n0.226482 0.901576 0.312696 Si\n0.171660 0.944997 0.706308 Si\n0.103476 0.589403 0.352856 Si\n0.183753 0.601671 0.835895 Si\n0.860142 0.457819 0.855463 B\n0.139858 0.542181 0.144537 B\n0.020774 0.427663 0.162061 O\n0.953912 0.976087 0.732212 O\n0.886101 0.549059 0.419089 O\n0.740779 0.900611 0.419508 O\n0.846835 0.271133 0.611079 O\n0.791841 0.219862 0.300545 O\n0.755959 0.519169 0.704711 O\n0.947037 0.320815 0.840395 O\n0.746931 0.418424 0.998583 O\n0.680423 0.503488 0.227616 O\n0.649390 0.074250 0.843237 O\n0.713478 0.076228 0.145839 O\n0.720596 0.797254 0.156596 O\n0.557793 0.665923 0.399783 O\n0.619394 0.072424 0.595471 O\n0.380606 0.927576 0.404529 O\n0.442207 0.334077 0.600217 O\n0.279404 0.202746 0.843404 O\n0.286522 0.923772 0.854161 O\n0.350610 0.925750 0.156763 O\n0.319577 0.496512 0.772384 O\n0.253069 0.581576 0.001417 O\n0.052963 0.679185 0.159605 O\n0.244041 0.480831 0.295289 O\n0.208159 0.780138 0.699455 O\n0.153165 0.728867 0.388921 O\n0.259221 0.099389 0.580492 O\n0.113899 0.450941 0.580911 O\n0.046088 0.023913 0.267788 O\n0.979226 0.572337 0.837939 O\n",
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"formula_full": "Ba1 Na4 Ti2 Si10 B2 O30",
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},
{
"id": "mp-1220843",
"created_at": "2022-09-04T14:44:23.414277Z",
"structure_string": "Na8 Al6 Si6 Br1 Cl1 O24\n1.0\n8.988991 0.000000 0.000000\n0.000000 8.988991 0.000000\n0.000000 0.000000 8.988991\nNa Al Si Br Cl O\n8 6 6 1 1 24\ndirect\n0.318911 0.681089 0.318911 Na\n0.681089 0.318911 0.318911 Na\n0.318911 0.318911 0.681089 Na\n0.681089 0.681089 0.681089 Na\n0.817254 0.817254 0.182746 Na\n0.182746 0.817254 0.817254 Na\n0.817254 0.182746 0.817254 Na\n0.182746 0.182746 0.182746 Na\n0.500000 0.000000 0.249991 Al\n0.000000 0.750009 0.500000 Al\n0.249991 0.500000 0.000000 Al\n0.000000 0.249991 0.500000 Al\n0.750009 0.500000 0.000000 Al\n0.500000 0.000000 0.750009 Al\n0.000000 0.500000 0.250014 Si\n0.500000 0.749986 0.000000 Si\n0.250014 0.000000 0.500000 Si\n0.500000 0.250014 0.000000 Si\n0.749986 0.000000 0.500000 Si\n0.000000 0.500000 0.749986 Si\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Cl\n0.350016 0.939806 0.359849 O\n0.060194 0.640151 0.350016 O\n0.359849 0.649984 0.060194 O\n0.649984 0.060194 0.359849 O\n0.939806 0.359849 0.350016 O\n0.640151 0.350016 0.060194 O\n0.350016 0.060194 0.640151 O\n0.060194 0.359849 0.649984 O\n0.359849 0.350016 0.939806 O\n0.649984 0.939806 0.640151 O\n0.939806 0.640151 0.649984 O\n0.640151 0.649984 0.939806 O\n0.849980 0.859805 0.439873 O\n0.560127 0.849980 0.140195 O\n0.859805 0.560127 0.150020 O\n0.150020 0.859805 0.560127 O\n0.439873 0.849980 0.859805 O\n0.140195 0.560127 0.849980 O\n0.849980 0.140195 0.560127 O\n0.560127 0.150020 0.859805 O\n0.859805 0.439873 0.849980 O\n0.150020 0.140195 0.439873 O\n0.439873 0.150020 0.140195 O\n0.140195 0.439873 0.150020 O\n",
"nsites": 46,
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"formula_full": "Na8 Al6 Si6 Br1 Cl1 O24",
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},
{
"id": "mp-760055",
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"structure_string": "Li3 Mn3 V3 P6 H6 O30\n1.0\n-2.702379 5.089008 4.712959\n4.281315 9.277421 -4.874070\n-4.525192 2.076885 -4.623021\nLi Mn V P H O\n3 3 3 6 6 30\ndirect\n0.696231 0.158206 0.746469 Li\n0.640627 0.507003 0.919985 Li\n0.304031 0.840354 0.253229 Li\n0.668242 0.333175 0.333510 Mn\n0.329827 0.664435 0.670105 Mn\n0.001507 0.999488 0.999681 Mn\n0.666388 0.834902 0.830655 V\n0.335930 0.166195 0.171145 V\n0.000340 0.501298 0.497164 V\n0.928831 0.301725 0.949241 P\n0.742345 0.030320 0.382733 P\n0.406007 0.362650 0.717811 P\n0.594669 0.637066 0.282465 P\n0.259854 0.967924 0.616491 P\n0.073938 0.699021 0.049724 P\n0.330817 0.016828 0.957243 H\n0.999148 0.335308 0.316203 H\n0.662044 0.681865 0.626396 H\n0.334738 0.332346 0.349251 H\n0.000041 0.663009 0.688701 H\n0.670001 0.983860 0.042607 H\n0.920220 0.193842 0.860559 O\n0.409452 0.234769 0.889758 O\n0.922346 0.429221 0.776662 O\n0.903488 0.720979 0.903650 O\n0.737307 0.135957 0.478701 O\n0.915464 0.015323 0.260211 O\n0.418253 0.469485 0.807360 O\n0.582354 0.338296 0.599199 O\n0.911313 0.368946 0.405242 O\n0.574372 0.050937 0.233792 O\n0.260762 0.093165 0.440936 O\n0.745339 0.972683 0.924119 O\n0.247214 0.681769 0.927342 O\n0.585807 0.693114 0.744228 O\n0.238584 0.387228 0.568974 O\n0.759362 0.615473 0.434389 O\n0.422458 0.297644 0.260995 O\n0.752374 0.325138 0.068514 O\n0.256842 0.027107 0.076389 O\n0.737566 0.904120 0.558688 O\n0.428010 0.949070 0.765924 O\n0.086977 0.629901 0.598471 O\n0.417936 0.657855 0.401031 O\n0.597841 0.531138 0.187913 O\n0.086638 0.981975 0.740253 O\n0.268794 0.860945 0.522708 O\n0.096570 0.278271 0.097112 O\n0.069867 0.574055 0.224984 O\n0.589164 0.765788 0.109615 O\n0.079708 0.806357 0.140841 O\n",
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"formula_full": "Li3 Mn3 V3 P6 H6 O30",
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"updated_at": "2021-11-28T01:36:42.789000Z",
"spacegroup": 1
},
{
"id": "mp-1214122",
"created_at": "2022-09-04T14:44:24.188119Z",
"structure_string": "Ca2 Ce2 Al2 Fe4 Si6 O26\n1.0\n5.857014 0.000000 0.000000\n0.000000 9.013726 0.000000\n0.000000 4.348678 9.251056\nCa Ce Al Fe Si O\n2 2 2 4 6 26\ndirect\n0.250000 0.619947 0.149577 Ca\n0.750000 0.380053 0.850423 Ca\n0.250000 0.193031 0.438331 Ce\n0.750000 0.806969 0.561669 Ce\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.921835 0.773255 Fe\n0.750000 0.078165 0.226745 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.302510 0.045815 Si\n0.750000 0.697490 0.954185 Si\n0.250000 0.862512 0.333434 Si\n0.750000 0.137488 0.666566 Si\n0.250000 0.581880 0.732688 Si\n0.750000 0.418120 0.267312 Si\n0.250000 0.491728 0.912724 O\n0.750000 0.508272 0.087276 O\n0.011619 0.212718 0.033662 O\n0.988381 0.787282 0.966338 O\n0.511619 0.787282 0.966338 O\n0.488381 0.212718 0.033662 O\n0.250000 0.660534 0.417881 O\n0.750000 0.339466 0.582119 O\n0.250000 0.072950 0.865964 O\n0.750000 0.927050 0.134036 O\n0.250000 0.325410 0.196000 O\n0.750000 0.674590 0.804000 O\n0.250000 0.778004 0.673935 O\n0.750000 0.221996 0.326065 O\n0.020888 0.524376 0.674095 O\n0.979112 0.475624 0.325905 O\n0.520888 0.475624 0.325905 O\n0.479112 0.524376 0.674095 O\n0.250000 0.350816 0.545670 O\n0.750000 0.649184 0.454330 O\n0.250000 0.896315 0.160451 O\n0.750000 0.103685 0.839549 O\n0.027683 0.945370 0.377422 O\n0.972317 0.054630 0.622578 O\n0.527683 0.054630 0.622578 O\n0.472317 0.945370 0.377422 O\n",
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"formula_full": "Ca2 Ce2 Al2 Fe4 Si6 O26",
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},
{
"id": "mp-1202313",
"created_at": "2022-09-04T14:44:20.489254Z",
"structure_string": "Ni2 H28 C4 N20 Cl4 O12\n1.0\n7.964117 0.000000 0.000000\n0.000000 13.226725 0.000000\n-3.917671 0.000000 7.087068\nNi H C N Cl O\n2 28 4 20 4 12\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.281447 0.868058 0.653233 H\n0.281447 0.631942 0.153233 H\n0.718553 0.131942 0.346767 H\n0.718553 0.368058 0.846767 H\n0.259550 0.056210 0.096903 H\n0.259550 0.443790 0.596903 H\n0.740450 0.943790 0.903097 H\n0.740450 0.556210 0.403097 H\n0.102583 0.816431 0.464840 H\n0.102583 0.683569 0.964840 H\n0.897417 0.183569 0.535160 H\n0.897417 0.316431 0.035160 H\n0.360935 0.845937 0.400129 H\n0.360935 0.654063 0.900129 H\n0.639065 0.154063 0.599871 H\n0.639065 0.345937 0.099871 H\n0.399564 0.212167 0.646670 H\n0.399564 0.287833 0.146670 H\n0.600436 0.787833 0.353330 H\n0.600436 0.712167 0.853330 H\n0.418290 0.953014 0.201626 H\n0.418290 0.546986 0.701626 H\n0.581710 0.046986 0.798374 H\n0.581710 0.453014 0.298374 H\n0.419749 0.289842 0.508963 H\n0.419749 0.210158 0.008963 H\n0.580251 0.710158 0.491037 H\n0.580251 0.789842 0.991037 H\n0.221619 0.982335 0.293365 C\n0.221619 0.517665 0.793365 C\n0.778381 0.017665 0.706635 C\n0.778381 0.482335 0.206635 C\n0.180609 0.882046 0.516020 N\n0.180609 0.617954 0.016020 N\n0.819391 0.117954 0.483980 N\n0.819391 0.382046 0.983980 N\n0.275325 0.902570 0.410803 N\n0.275325 0.597430 0.910803 N\n0.724675 0.097430 0.589197 N\n0.724675 0.402570 0.089197 N\n0.303307 0.995504 0.185420 N\n0.303307 0.504496 0.685420 N\n0.696693 0.004496 0.814580 N\n0.696693 0.495504 0.314580 N\n0.086155 0.043306 0.300381 N\n0.086155 0.456694 0.800381 N\n0.913845 0.956694 0.699619 N\n0.913845 0.543306 0.199619 N\n0.024488 0.127242 0.191762 N\n0.024488 0.372758 0.691762 N\n0.975512 0.872758 0.808238 N\n0.975512 0.627242 0.308238 N\n0.713653 0.904909 0.242661 Cl\n0.713653 0.595091 0.742661 Cl\n0.286347 0.095091 0.757339 Cl\n0.286347 0.404909 0.257339 Cl\n0.907330 0.180677 0.213580 O\n0.907330 0.319323 0.713580 O\n0.092670 0.819323 0.786420 O\n0.092670 0.680677 0.286420 O\n0.079202 0.150340 0.074550 O\n0.079202 0.349660 0.574550 O\n0.920798 0.849660 0.925450 O\n0.920798 0.650340 0.425450 O\n0.494155 0.247985 0.621504 O\n0.494155 0.252015 0.121504 O\n0.505845 0.752015 0.378496 O\n0.505845 0.747985 0.878496 O\n",
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"formula_full": "Ni2 H28 C4 N20 Cl4 O12",
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},
{
"id": "mp-1173736",
"created_at": "2022-09-04T14:44:25.486677Z",
"structure_string": "Na6 Ca2 Al6 Si6 S2 O32\n1.0\n6.436327 -6.416089 0.000000\n6.436327 6.416089 0.000000\n0.040412 0.000000 9.087953\nNa Ca Al Si S O\n6 2 6 6 2 32\ndirect\n0.793685 0.203296 0.205399 Na\n0.203296 0.205399 0.793685 Na\n0.703296 0.293685 0.705399 Na\n0.705399 0.703296 0.293685 Na\n0.293685 0.705399 0.703296 Na\n0.205399 0.793685 0.203296 Na\n0.320126 0.320126 0.320126 Ca\n0.820126 0.820126 0.820126 Ca\n0.997431 0.251437 0.501441 Al\n0.751437 0.497431 0.001441 Al\n0.251437 0.501441 0.997431 Al\n0.001441 0.751437 0.497431 Al\n0.501441 0.997431 0.251437 Al\n0.497431 0.001441 0.751437 Al\n0.249633 0.002233 0.500036 Si\n0.500036 0.249633 0.002233 Si\n0.000036 0.502233 0.749633 Si\n0.002233 0.500036 0.249633 Si\n0.502233 0.749633 0.000036 Si\n0.749633 0.000036 0.502233 Si\n0.994408 0.994408 0.994408 S\n0.494408 0.494408 0.494408 S\n0.350763 0.057940 0.359267 O\n0.653318 0.046870 0.647305 O\n0.087583 0.087583 0.087583 O\n0.898026 0.083665 0.892790 O\n0.848460 0.141187 0.451792 O\n0.153318 0.147305 0.546870 O\n0.546870 0.153318 0.147305 O\n0.447984 0.151129 0.862796 O\n0.359267 0.350763 0.057940 O\n0.641187 0.348460 0.951792 O\n0.057940 0.359267 0.350763 O\n0.947984 0.362796 0.651129 O\n0.583665 0.398026 0.392790 O\n0.398026 0.392790 0.583665 O\n0.862796 0.447984 0.151129 O\n0.141187 0.451792 0.848460 O\n0.147305 0.546870 0.153318 O\n0.859267 0.557940 0.850763 O\n0.392790 0.583665 0.398026 O\n0.587583 0.587583 0.587583 O\n0.951792 0.641187 0.348460 O\n0.046870 0.647305 0.653318 O\n0.647305 0.653318 0.046870 O\n0.362796 0.651129 0.947984 O\n0.451792 0.848460 0.141187 O\n0.557940 0.850763 0.859267 O\n0.850763 0.859267 0.557940 O\n0.151129 0.862796 0.447984 O\n0.892790 0.898026 0.083665 O\n0.083665 0.892790 0.898026 O\n0.651129 0.947984 0.362796 O\n0.348460 0.951792 0.641187 O\n",
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{
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"elements": [
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"density_atomic": 0.09605855995534446,
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"volume_molar": 6.269239058757036,
"formula_full": "Cu8 H52 C8 S8 N4 O44",
"formula_reduced": "Cu2H13C2S2NO11",
"formula_anonymous": "AB2C2D2E11F13",
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"updated_at": "2021-11-28T01:36:36.759000Z",
"spacegroup": 14
},
{
"id": "mp-1199708",
"created_at": "2022-09-04T14:44:21.256868Z",
"structure_string": "Tb2 Ag2 H20 C40 N12 O16\n1.0\n8.451674 7.406507 0.000000\n-8.451674 7.406507 0.000000\n0.000000 3.967318 8.239331\nTb Ag H C N O\n2 2 20 40 12 16\ndirect\n0.905628 0.094372 0.750000 Tb\n0.094372 0.905628 0.250000 Tb\n0.638044 0.361956 0.750000 Ag\n0.361956 0.638044 0.250000 Ag\n0.819398 0.340614 0.121104 H\n0.659386 0.180602 0.378896 H\n0.180602 0.659386 0.878896 H\n0.340614 0.819398 0.621104 H\n0.939272 0.572578 0.614054 H\n0.427422 0.060728 0.885946 H\n0.060728 0.427422 0.385946 H\n0.572578 0.939272 0.114054 H\n0.852692 0.749165 0.980291 H\n0.250835 0.147308 0.519709 H\n0.147308 0.250835 0.019709 H\n0.749165 0.852692 0.480291 H\n0.834199 0.374643 0.372673 H\n0.625357 0.165801 0.127327 H\n0.165801 0.625357 0.627327 H\n0.374643 0.834199 0.872673 H\n0.668545 0.679348 0.207103 H\n0.320652 0.331455 0.292897 H\n0.331455 0.320652 0.792897 H\n0.679348 0.668545 0.707103 H\n0.827117 0.542827 0.068591 C\n0.457173 0.172883 0.431409 C\n0.172883 0.457173 0.931409 C\n0.542827 0.827117 0.568591 C\n0.841337 0.434149 0.027805 C\n0.565851 0.158663 0.472195 C\n0.158663 0.565851 0.972195 C\n0.434149 0.841337 0.527805 C\n0.882767 0.444909 0.863713 C\n0.555091 0.117233 0.636287 C\n0.117233 0.555091 0.136287 C\n0.444909 0.882767 0.363713 C\n0.909348 0.564519 0.742074 C\n0.435481 0.090652 0.757926 C\n0.090652 0.435481 0.257926 C\n0.564519 0.909348 0.242074 C\n0.899178 0.674185 0.785570 C\n0.325815 0.100822 0.714430 C\n0.100822 0.325815 0.214430 C\n0.674185 0.899178 0.285570 C\n0.858872 0.662778 0.949431 C\n0.337222 0.141128 0.550569 C\n0.141128 0.337222 0.050569 C\n0.662778 0.858872 0.449431 C\n0.778161 0.446279 0.371119 C\n0.553721 0.221839 0.128881 C\n0.221839 0.553721 0.628881 C\n0.446279 0.778161 0.871119 C\n0.693745 0.604751 0.289506 C\n0.395249 0.306255 0.210494 C\n0.306255 0.395249 0.710494 C\n0.604751 0.693745 0.789506 C\n0.893693 0.324784 0.823178 C\n0.675216 0.106307 0.676822 C\n0.106307 0.675216 0.176822 C\n0.324784 0.893693 0.323178 C\n0.924739 0.805695 0.659726 C\n0.194305 0.075261 0.840274 C\n0.075261 0.194305 0.340274 C\n0.805695 0.924739 0.159726 C\n0.772588 0.531762 0.234863 N\n0.468238 0.227412 0.265137 N\n0.227412 0.468238 0.765137 N\n0.531762 0.772588 0.734863 N\n0.706858 0.467664 0.499413 N\n0.532336 0.293142 0.000587 N\n0.293142 0.532336 0.500587 N\n0.467664 0.706858 0.999413 N\n0.653187 0.568471 0.448446 N\n0.431529 0.346813 0.051554 N\n0.346813 0.431529 0.551554 N\n0.568471 0.653187 0.948446 N\n0.882876 0.221953 0.936106 O\n0.778047 0.117124 0.563894 O\n0.117124 0.778047 0.063894 O\n0.221953 0.882876 0.436106 O\n0.911658 0.327703 0.677475 O\n0.672297 0.088342 0.822525 O\n0.088342 0.672297 0.322525 O\n0.327703 0.911658 0.177475 O\n0.952495 0.811767 0.513325 O\n0.188233 0.047505 0.986675 O\n0.047505 0.188233 0.486675 O\n0.811767 0.952495 0.013325 O\n0.911112 0.898725 0.710768 O\n0.101275 0.088888 0.789232 O\n0.088888 0.101275 0.289232 O\n0.898725 0.911112 0.210768 O\n",
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"elements": [
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],
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"formula_full": "Tb2 Ag2 H20 C40 N12 O16",
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"updated_at": "2021-11-28T01:36:30.459000Z",
"spacegroup": 15
}
]
}