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{
"id": "mp-766831",
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"structure_string": "Na8 Ti10 Mn8 O36\n1.0\n2.943375 0.000000 0.000000\n0.000000 9.426923 0.000000\n0.000000 0.000000 26.496395\nNa Ti Mn O\n8 10 8 36\ndirect\n0.000000 0.170285 0.993290 Na\n0.000000 0.210425 0.202816 Na\n0.000000 0.289575 0.702816 Na\n0.000000 0.329715 0.493290 Na\n0.000000 0.670285 0.506710 Na\n0.000000 0.710425 0.297184 Na\n0.000000 0.789575 0.797184 Na\n0.000000 0.829715 0.006710 Na\n0.000000 0.000000 0.500000 Ti\n0.000000 0.015132 0.104899 Ti\n0.500000 0.137464 0.809178 Ti\n0.500000 0.362536 0.309178 Ti\n0.000000 0.484868 0.604899 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.515132 0.395101 Ti\n0.500000 0.637464 0.690822 Ti\n0.500000 0.862536 0.190822 Ti\n0.000000 0.984868 0.895101 Ti\n0.000000 0.028946 0.307248 Mn\n0.500000 0.141398 0.590198 Mn\n0.500000 0.358602 0.090198 Mn\n0.000000 0.471054 0.807248 Mn\n0.000000 0.528946 0.192752 Mn\n0.500000 0.641398 0.909802 Mn\n0.500000 0.858602 0.409802 Mn\n0.000000 0.971054 0.692752 Mn\n0.000000 0.988753 0.423837 O\n0.000000 0.011247 0.576163 O\n0.500000 0.026132 0.940068 O\n0.500000 0.053159 0.157011 O\n0.500000 0.090810 0.669585 O\n0.000000 0.085755 0.765093 O\n0.500000 0.139078 0.500888 O\n0.500000 0.160301 0.287940 O\n0.000000 0.169645 0.858995 O\n0.000000 0.218566 0.091521 O\n0.000000 0.281434 0.591521 O\n0.000000 0.330355 0.358995 O\n0.500000 0.339699 0.787940 O\n0.500000 0.360922 0.000888 O\n0.000000 0.414245 0.265093 O\n0.500000 0.409190 0.169585 O\n0.500000 0.446841 0.657011 O\n0.500000 0.473868 0.440068 O\n0.000000 0.488753 0.076163 O\n0.000000 0.511247 0.923837 O\n0.500000 0.526132 0.559932 O\n0.500000 0.553159 0.342989 O\n0.500000 0.590810 0.830415 O\n0.000000 0.585755 0.734907 O\n0.500000 0.639078 0.999112 O\n0.500000 0.660301 0.212060 O\n0.000000 0.669645 0.641005 O\n0.000000 0.718566 0.408479 O\n0.000000 0.781434 0.908479 O\n0.000000 0.830355 0.141005 O\n0.500000 0.839699 0.712060 O\n0.500000 0.860922 0.499112 O\n0.000000 0.914245 0.234907 O\n0.500000 0.909190 0.330415 O\n0.500000 0.946841 0.842989 O\n0.500000 0.973868 0.059932 O\n",
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"formula_full": "Na8 Ti10 Mn8 O36",
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"spacegroup": 55
},
{
"id": "mp-568196",
"created_at": "2022-09-04T14:39:09.795450Z",
"structure_string": "Er6 Co2 Si6\n1.0\n2.073646 5.199820 0.000000\n-2.073646 5.199820 0.000000\n0.000000 4.799687 12.485057\nEr Co Si\n6 2 6\ndirect\n0.746687 0.746687 0.771548 Er\n0.399021 0.399021 0.919614 Er\n0.600979 0.600979 0.080386 Er\n0.474989 0.474989 0.379342 Er\n0.253313 0.253313 0.228452 Er\n0.525011 0.525011 0.620658 Er\n0.752831 0.752831 0.417117 Co\n0.247169 0.247169 0.582883 Co\n0.051809 0.051809 0.758969 Si\n0.138932 0.138932 0.455959 Si\n0.861068 0.861068 0.544041 Si\n0.948191 0.948191 0.241031 Si\n0.884477 0.884477 0.076042 Si\n0.115523 0.115523 0.923958 Si\n",
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"elements": [
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],
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"density": 7.955599807389454,
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"volume": 269.242400229486,
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"formula_full": "Er6 Co2 Si6",
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{
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"structure_string": "Al10 P10 O40\n1.0\n-4.354373 6.936208 9.580860\n4.354373 -6.936208 9.580860\n4.354373 6.936208 -9.580860\nAl P O\n10 10 40\ndirect\n0.945223 0.204595 0.357147 Al\n0.652552 0.911924 0.357147 Al\n0.821313 0.772206 0.665712 Al\n0.347448 0.704595 0.259372 Al\n0.107815 0.059414 0.667229 Al\n0.178687 0.844399 0.950893 Al\n0.393506 0.344399 0.665712 Al\n0.892185 0.559414 0.951599 Al\n0.606494 0.272206 0.950893 Al\n0.054777 0.411924 0.259372 Al\n0.390562 0.719289 0.037893 P\n0.344942 0.078030 0.633593 P\n0.114035 0.433960 0.047995 P\n0.818604 0.147331 0.037893 P\n0.055563 0.788651 0.633593 P\n0.655058 0.288651 0.733088 P\n0.944437 0.578030 0.733088 P\n0.609438 0.647331 0.328727 P\n0.181396 0.219289 0.328727 P\n0.885965 0.933960 0.319925 P\n0.911635 0.277569 0.110175 O\n0.896663 0.054023 0.320900 O\n0.890134 0.758685 0.148819 O\n0.332908 0.198023 0.629128 O\n0.332606 0.698540 0.110175 O\n0.305596 0.299675 0.483227 O\n0.011704 0.499425 0.011129 O\n0.819746 0.969405 0.866005 O\n0.694404 0.177631 0.994079 O\n0.538863 0.331845 0.684755 O\n0.949442 0.404472 0.560462 O\n0.988296 0.999425 0.487721 O\n0.766877 0.924237 0.320900 O\n0.109866 0.258685 0.868552 O\n0.667394 0.777569 0.365934 O\n0.683552 0.677631 0.483227 O\n0.233123 0.554023 0.157360 O\n0.050558 0.611020 0.455030 O\n0.180254 0.046259 0.149659 O\n0.240358 0.062811 0.656678 O\n0.655991 0.111020 0.560462 O\n0.906133 0.562811 0.822453 O\n0.603400 0.469405 0.149659 O\n0.667092 0.296220 0.865115 O\n0.845701 0.163624 0.180226 O\n0.516602 0.834525 0.180226 O\n0.093867 0.916320 0.656678 O\n0.483398 0.663624 0.317923 O\n0.147090 0.831845 0.792982 O\n0.316448 0.799675 0.994079 O\n0.103337 0.424237 0.157360 O\n0.931105 0.796220 0.629128 O\n0.759642 0.416320 0.822453 O\n0.344009 0.904472 0.455030 O\n0.461137 0.145892 0.792982 O\n0.396600 0.546259 0.866005 O\n0.068895 0.698023 0.865115 O\n0.852910 0.645892 0.684755 O\n0.154299 0.334525 0.317923 O\n0.088365 0.198540 0.365934 O\n",
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"elements": [
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],
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"density": 1.7495606804587513,
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"volume": 1157.47660537494,
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"formula_full": "Al10 P10 O40",
"formula_reduced": "AlPO4",
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"spacegroup": 46
},
{
"id": "mp-757713",
"created_at": "2022-09-04T14:39:09.796523Z",
"structure_string": "Fe3 Co1 Cu2 P6 O24\n1.0\n8.478247 -0.043139 -0.030450\n4.245802 -7.389494 -0.000001\n4.245801 -2.474986 -6.962691\nFe Co Cu P O\n3 1 2 6 24\ndirect\n0.066192 0.644603 0.644603 Fe\n0.430474 0.856508 0.856508 Fe\n0.931465 0.356179 0.356179 Fe\n0.577515 0.140828 0.140828 Co\n0.998330 0.000557 0.000557 Cu\n0.499406 0.500198 0.500198 Cu\n0.254319 0.249199 0.536912 P\n0.254319 0.959571 0.249199 P\n0.254319 0.536912 0.959571 P\n0.745541 0.454778 0.045640 P\n0.745541 0.045640 0.754042 P\n0.745541 0.754042 0.454778 P\n0.067737 0.115078 0.311829 O\n0.067737 0.505357 0.115078 O\n0.067737 0.311829 0.505357 O\n0.233162 0.085159 0.736056 O\n0.439249 0.191966 0.375259 O\n0.273046 0.413086 0.553765 O\n0.233162 0.945624 0.085159 O\n0.273046 0.760104 0.413086 O\n0.563449 0.614594 0.009255 O\n0.273046 0.553765 0.760104 O\n0.763153 0.256439 0.058086 O\n0.563449 0.009255 0.812703 O\n0.439249 0.993527 0.191966 O\n0.233162 0.736056 0.945624 O\n0.728042 0.438425 0.243660 O\n0.439249 0.375259 0.993527 O\n0.728042 0.243660 0.589874 O\n0.763153 0.058086 0.922323 O\n0.728042 0.589874 0.438425 O\n0.563449 0.812703 0.614594 O\n0.763153 0.922323 0.256439 O\n0.931176 0.694550 0.487529 O\n0.931176 0.487529 0.886746 O\n0.931176 0.886746 0.694550 O\n",
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"formula_full": "Fe3 Co1 Cu2 P6 O24",
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{
"id": "mp-8261",
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"structure_string": "Ba3 Yb4 O9\n1.0\n8.483437 -3.119075 0.000000\n8.483437 3.119075 0.000000\n7.336658 0.000000 5.279279\nBa Yb O\n3 4 9\ndirect\n0.009160 0.009160 0.009160 Ba\n0.175720 0.175720 0.175720 Ba\n0.585262 0.585262 0.585262 Ba\n0.434393 0.434393 0.434393 Yb\n0.873828 0.873828 0.873828 Yb\n0.752053 0.752053 0.752053 Yb\n0.313108 0.313108 0.313108 Yb\n0.618564 0.443916 0.058226 O\n0.058226 0.618564 0.443916 O\n0.443916 0.058226 0.618564 O\n0.733427 0.577975 0.135437 O\n0.135437 0.733427 0.577975 O\n0.577975 0.135437 0.733427 O\n0.590543 0.020545 0.167341 O\n0.020545 0.167341 0.590543 O\n0.167341 0.590543 0.020545 O\n",
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"formula_full": "Ba3 Yb4 O9",
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{
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{
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{
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"structure_string": "V1 Cu6 Ag1 Mo5 O24\n1.0\n6.569104 -0.251130 -1.893616\n-2.010434 8.116289 -2.021995\n0.525949 0.421838 9.907228\nV Cu Ag Mo O\n1 6 1 5 24\ndirect\n0.105546 0.090511 0.339263 V\n0.049637 0.206274 0.017350 Cu\n0.252927 0.268876 0.766803 Cu\n0.368104 0.941628 0.592504 Cu\n0.616620 0.046497 0.391837 Cu\n0.752963 0.737369 0.238278 Cu\n0.952535 0.800634 0.992534 Cu\n0.990525 0.487865 0.483510 Ag\n0.232560 0.671210 0.259576 Mo\n0.405833 0.725230 0.880858 Mo\n0.593882 0.278767 0.118419 Mo\n0.769504 0.332708 0.742603 Mo\n0.890501 0.907080 0.656084 Mo\n0.007195 0.750759 0.178247 O\n0.232834 0.782151 0.983060 O\n0.142301 0.027799 0.651429 O\n0.225282 0.677805 0.439700 O\n0.144929 0.281507 0.437912 O\n0.319565 0.508160 0.796062 O\n0.084625 0.090660 0.162496 O\n0.182193 0.466804 0.165721 O\n0.334609 0.224896 0.996265 O\n0.409258 0.836380 0.747662 O\n0.327151 0.010912 0.412549 O\n0.494553 0.767644 0.264813 O\n0.507420 0.235252 0.735986 O\n0.664864 0.982739 0.579841 O\n0.588916 0.165155 0.248541 O\n0.663309 0.779396 0.004122 O\n0.823858 0.536572 0.839135 O\n0.903925 0.899089 0.835741 O\n0.682487 0.495558 0.206590 O\n0.851702 0.707507 0.552664 O\n0.774203 0.326835 0.563409 O\n0.861401 0.973817 0.351644 O\n0.767792 0.222295 0.016678 O\n0.989404 0.241040 0.818962 O\n",
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{
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{
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"structure_string": "Sc1 Mn2 Ga3 S8\n1.0\n-1.887102 -3.269107 0.000422\n-5.705520 3.294633 0.005008\n0.008703 -0.003451 -12.505630\nSc Mn Ga S\n1 2 3 8\ndirect\n0.000071 0.333871 0.210150 Sc\n0.000003 0.000317 0.501234 Mn\n0.499995 0.499389 0.502441 Mn\n0.500020 0.834263 0.214999 Ga\n0.499967 0.165737 0.786279 Ga\n0.999982 0.667088 0.785949 Ga\n0.000018 0.333922 0.864233 S\n0.500024 0.833239 0.864412 S\n0.499984 0.147827 0.129170 S\n0.999949 0.684197 0.133036 S\n0.000051 0.333985 0.398291 S\n0.500086 0.833399 0.393947 S\n0.499918 0.164893 0.608196 S\n0.999932 0.667873 0.607662 S\n",
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"formula_full": "Sc1 Mn2 Ga3 S8",
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{
"id": "mp-1101034",
"created_at": "2022-09-04T14:39:09.800919Z",
"structure_string": "Ti1 H12 N3 F7\n1.0\n6.354679 -0.297383 3.903572\n1.616501 6.798018 4.292723\n0.168555 0.562832 7.557431\nTi H N F\n1 12 3 7\ndirect\n0.960643 0.510920 0.644030 Ti\n0.003665 0.054661 0.684233 H\n0.166625 0.597725 0.081825 H\n0.959269 0.042656 0.069541 H\n0.529331 0.266285 0.035393 H\n0.117757 0.136166 0.306305 H\n0.328969 0.037085 0.130303 H\n0.230720 0.290796 0.014183 H\n0.759656 0.804921 0.769928 H\n0.296882 0.734863 0.185458 H\n0.912070 0.952832 0.188216 H\n0.796065 0.135000 0.302170 H\n0.114069 0.997192 0.674481 H\n0.399930 0.210745 0.200685 N\n0.263014 0.163382 0.160361 N\n0.845802 0.716472 0.687791 N\n0.144846 0.341091 0.798751 F\n0.404105 0.820428 0.112393 F\n0.198177 0.588893 0.946426 F\n0.804581 0.227764 0.332551 F\n0.130437 0.607757 0.301739 F\n0.751122 0.356611 0.777010 F\n0.499578 0.013048 0.331458 F\n",
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"formula_full": "Ti1 H12 N3 F7",
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{
"id": "mp-28240",
"created_at": "2022-09-04T14:39:09.804014Z",
"structure_string": "C1 S1 O1\n1.0\n2.776944 -3.293989 0.000000\n2.776944 3.293989 0.000000\n-1.130359 0.000000 4.157412\nC S O\n1 1 1\ndirect\n0.797703 0.797703 0.797703 C\n0.541004 0.541004 0.541004 S\n0.991493 0.991493 0.991493 O\n",
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]
}