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{
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{
"id": "mp-1516489",
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"structure_string": "Ba4 Ca4 Ce4 Nb4 O24\n1.0\n8.452413 0.000000 0.000000\n0.000000 8.508805 0.000000\n0.000000 0.000000 8.462914\nBa Ca Ce Nb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 -0.000000 0.000000 Ca\n-0.000000 0.500000 0.000000 Ca\n0.748960 0.745341 0.755232 Ce\n0.251040 0.254659 0.755232 Ce\n0.251040 0.745341 0.244768 Ce\n0.748960 0.254659 0.244768 Ce\n0.247961 0.256992 0.245522 Nb\n0.752039 0.743008 0.245522 Nb\n0.752039 0.256992 0.754478 Nb\n0.247961 0.743008 0.754478 Nb\n0.014817 0.212376 0.271992 O\n0.985183 0.787624 0.271992 O\n0.985183 0.212376 0.728008 O\n0.014817 0.787624 0.728008 O\n0.293834 0.020484 0.199844 O\n0.293834 0.979516 0.800156 O\n0.706166 0.979516 0.199844 O\n0.706166 0.020484 0.800156 O\n0.200318 0.303686 0.014504 O\n0.799682 0.303686 0.985496 O\n0.200318 0.696314 0.985496 O\n0.799682 0.696314 0.014504 O\n0.482147 0.305287 0.202967 O\n0.517853 0.694713 0.202967 O\n0.517853 0.305287 0.797033 O\n0.482147 0.694713 0.797033 O\n0.204235 0.486834 0.300232 O\n0.204235 0.513166 0.699768 O\n0.795765 0.513166 0.300232 O\n0.795765 0.486834 0.699768 O\n0.282215 0.223311 0.481471 O\n0.717785 0.223311 0.518529 O\n0.282215 0.776689 0.518529 O\n0.717785 0.776689 0.481471 O\n",
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"spacegroup": 16
},
{
"id": "mp-667314",
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"structure_string": "Ba18 Ta4 N24\n1.0\n8.172024 0.000000 0.000000\n0.363162 9.790937 0.000000\n0.927685 2.995766 12.516011\nBa Ta N\n18 4 24\ndirect\n0.468036 0.621101 0.127329 Ba\n0.988900 0.929399 0.267664 Ba\n0.457227 0.924486 0.264448 Ba\n0.265772 0.701501 0.848319 Ba\n0.961351 0.751379 0.625516 Ba\n0.008368 0.381490 0.891714 Ba\n0.542773 0.075514 0.735552 Ba\n0.172877 0.584357 0.380506 Ba\n0.011100 0.070601 0.732336 Ba\n0.531964 0.378899 0.872671 Ba\n0.827123 0.415643 0.619494 Ba\n0.038649 0.248621 0.374484 Ba\n0.502228 0.667070 0.580728 Ba\n0.256579 0.014726 0.001859 Ba\n0.743421 0.985274 0.998141 Ba\n0.734228 0.298499 0.151681 Ba\n0.991632 0.618510 0.108286 Ba\n0.497772 0.332930 0.419272 Ba\n0.730602 0.702153 0.878403 Ta\n0.730628 0.636372 0.338618 Ta\n0.269372 0.363628 0.661382 Ta\n0.269398 0.297847 0.121597 Ta\n0.196172 0.548000 0.692950 N\n0.262268 0.467846 0.004359 N\n0.214283 0.946213 0.447690 N\n0.261059 0.937266 0.534587 N\n0.709266 0.636341 0.745013 N\n0.753535 0.791775 0.209392 N\n0.302821 0.924386 0.622629 N\n0.148101 0.319576 0.546345 N\n0.542734 0.827680 0.912086 N\n0.784736 0.197822 0.820323 N\n0.697179 0.075614 0.377371 N\n0.737732 0.532154 0.995641 N\n0.803828 0.452000 0.307050 N\n0.503931 0.368318 0.619595 N\n0.215264 0.802178 0.179677 N\n0.738941 0.062734 0.465413 N\n0.785717 0.053787 0.552310 N\n0.062017 0.196998 0.127184 N\n0.290734 0.363659 0.254987 N\n0.851899 0.680424 0.453655 N\n0.937983 0.803002 0.872816 N\n0.496069 0.631682 0.380405 N\n0.457266 0.172320 0.087914 N\n0.246465 0.208225 0.790608 N\n",
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],
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"volume": 1001.4282203149374,
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"formula_full": "Ba18 Ta4 N24",
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"energy": -324.65351622,
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},
{
"id": "mp-1210668",
"created_at": "2022-09-04T14:45:15.985196Z",
"structure_string": "Mn10 P6 Cl2 O24\n1.0\n4.831992 -8.369255 0.000000\n4.831992 8.369255 0.000000\n0.000000 0.000000 6.281609\nMn P Cl O\n10 6 2 24\ndirect\n0.333333 0.666667 0.006011 Mn\n0.666667 0.333333 0.993989 Mn\n0.666667 0.333333 0.506011 Mn\n0.333333 0.666667 0.493989 Mn\n0.277879 0.242877 0.250000 Mn\n0.722121 0.757123 0.750000 Mn\n0.757123 0.035002 0.250000 Mn\n0.242877 0.964998 0.750000 Mn\n0.964998 0.722121 0.250000 Mn\n0.035002 0.277879 0.750000 Mn\n0.406534 0.025890 0.250000 P\n0.593466 0.974110 0.750000 P\n0.974110 0.380644 0.250000 P\n0.025890 0.619356 0.750000 P\n0.619356 0.593466 0.250000 P\n0.380644 0.406534 0.750000 P\n0.000000 0.000000 0.250000 Cl\n0.000000 0.000000 0.750000 Cl\n0.343813 0.074771 0.052546 O\n0.656187 0.925229 0.947454 O\n0.925229 0.269042 0.052546 O\n0.656187 0.925229 0.552546 O\n0.074771 0.730958 0.947454 O\n0.343813 0.074771 0.447454 O\n0.730958 0.656187 0.052546 O\n0.074771 0.730958 0.552546 O\n0.269042 0.343813 0.947454 O\n0.925229 0.269042 0.447454 O\n0.269042 0.343813 0.552546 O\n0.730958 0.656187 0.447454 O\n0.594967 0.137414 0.250000 O\n0.405033 0.862586 0.750000 O\n0.862586 0.457553 0.250000 O\n0.137414 0.542447 0.750000 O\n0.542447 0.405033 0.250000 O\n0.457553 0.594967 0.750000 O\n0.151557 0.512090 0.250000 O\n0.848443 0.487910 0.750000 O\n0.487910 0.639467 0.250000 O\n0.512090 0.360533 0.750000 O\n0.360533 0.848443 0.250000 O\n0.639467 0.151557 0.750000 O\n",
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"elements": [
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"O"
],
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"formula_full": "Mn10 P6 Cl2 O24",
"formula_reduced": "Mn5P3ClO12",
"formula_anonymous": "AB3C5D12",
"energy": -350.38756073,
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"updated_at": "2021-11-28T01:37:00.459000Z",
"spacegroup": 176
},
{
"id": "mp-760170",
"created_at": "2022-09-04T14:45:54.714537Z",
"structure_string": "Sn26 O20 F12\n1.0\n3.574345 7.551980 0.000000\n-3.574345 7.551980 0.000000\n0.000000 1.409041 22.993754\nSn O F\n26 20 12\ndirect\n0.130686 0.665089 0.293710 Sn\n0.726558 0.191669 0.014031 Sn\n0.771405 0.929417 0.417038 Sn\n0.993551 0.836141 0.134693 Sn\n0.160386 0.376251 0.437308 Sn\n0.407386 0.264372 0.154626 Sn\n0.665089 0.130686 0.793710 Sn\n0.191669 0.726558 0.514031 Sn\n0.929417 0.771405 0.917038 Sn\n0.836141 0.993551 0.634693 Sn\n0.376251 0.160386 0.937308 Sn\n0.735628 0.592614 0.345374 Sn\n0.264372 0.407386 0.654626 Sn\n0.623749 0.839614 0.062692 Sn\n0.163859 0.006449 0.365307 Sn\n0.070583 0.228595 0.082962 Sn\n0.808331 0.273442 0.485969 Sn\n0.334911 0.869314 0.206290 Sn\n0.592614 0.735628 0.845374 Sn\n0.839614 0.623749 0.562692 Sn\n0.006449 0.163859 0.865307 Sn\n0.778358 0.221642 0.250000 Sn\n0.228595 0.070583 0.582962 Sn\n0.273442 0.808331 0.985969 Sn\n0.869314 0.334911 0.706290 Sn\n0.221642 0.778358 0.750000 Sn\n0.021979 0.970866 0.441501 O\n0.962515 0.984078 0.316134 O\n0.970866 0.021979 0.941501 O\n0.984078 0.962515 0.816134 O\n0.971173 0.681372 0.482482 O\n0.951319 0.654857 0.361234 O\n0.667120 0.056129 0.098034 O\n0.681372 0.971173 0.982482 O\n0.654857 0.951319 0.861234 O\n0.056129 0.667120 0.598034 O\n0.943871 0.332880 0.401966 O\n0.345143 0.048681 0.138766 O\n0.318628 0.028827 0.017518 O\n0.332880 0.943871 0.901966 O\n0.048681 0.345143 0.638766 O\n0.028827 0.318628 0.517518 O\n0.015922 0.037485 0.183866 O\n0.029134 0.978021 0.058499 O\n0.037485 0.015922 0.683866 O\n0.978021 0.029134 0.558499 O\n0.336074 0.590268 0.358572 F\n0.590268 0.336074 0.858572 F\n0.697569 0.015154 0.223952 F\n0.232006 0.385284 0.070985 F\n0.015154 0.697569 0.723952 F\n0.614716 0.767994 0.429015 F\n0.385284 0.232006 0.570985 F\n0.984846 0.302431 0.276048 F\n0.767994 0.614716 0.929015 F\n0.302431 0.984846 0.776048 F\n0.409732 0.663926 0.141428 F\n0.663926 0.409732 0.641428 F\n",
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"volume": 1241.3583685152419,
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"formula_full": "Sn26 O20 F12",
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"energy": -335.29423395,
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"updated_at": "2021-11-28T01:37:13.338000Z",
"spacegroup": 15
},
{
"id": "mp-721067",
"created_at": "2022-09-04T14:46:42.742488Z",
"structure_string": "Li2 Ca2 P6 H16 O26\n1.0\n7.313285 0.000000 0.000000\n1.752764 7.661456 0.000000\n2.704327 0.301822 9.869026\nLi Ca P H O\n2 2 6 16 26\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.175850 0.192429 0.242350 Ca\n0.824150 0.807571 0.757650 Ca\n0.243779 0.797284 0.479813 P\n0.756221 0.202716 0.520187 P\n0.406493 0.540180 0.270987 P\n0.593507 0.459820 0.729013 P\n0.671280 0.196337 0.258534 P\n0.328720 0.803663 0.741466 P\n0.350362 0.378554 0.989919 H\n0.649638 0.621446 0.010081 H\n0.146865 0.346539 0.986456 H\n0.853135 0.653461 0.013544 H\n0.640836 0.026682 0.036571 H\n0.359164 0.973318 0.963429 H\n0.693615 0.132598 0.900495 H\n0.306385 0.867402 0.099505 H\n0.307742 0.304024 0.599492 H\n0.692258 0.695976 0.400508 H\n0.183127 0.180652 0.570874 H\n0.816873 0.819348 0.429126 H\n0.077424 0.257976 0.797803 H\n0.922576 0.742024 0.202197 H\n0.902063 0.334556 0.916653 H\n0.097937 0.665444 0.083347 H\n0.089094 0.704427 0.560569 O\n0.910906 0.295573 0.439431 O\n0.192907 0.951132 0.390488 O\n0.807093 0.048868 0.609512 O\n0.422136 0.654980 0.392215 O\n0.577864 0.345020 0.607785 O\n0.640600 0.147274 0.420440 O\n0.359400 0.852726 0.579560 O\n0.243813 0.445333 0.326591 O\n0.756187 0.554667 0.673409 O\n0.414255 0.649601 0.142728 O\n0.585745 0.350399 0.857272 O\n0.615258 0.408167 0.255255 O\n0.384742 0.591833 0.744745 O\n0.881900 0.145655 0.187991 O\n0.118100 0.854345 0.812009 O\n0.526976 0.123027 0.212003 O\n0.473024 0.876973 0.787997 O\n0.784217 0.613448 0.953885 O\n0.215783 0.386552 0.046115 O\n0.727853 0.016186 0.944269 O\n0.272147 0.983814 0.055731 O\n0.174325 0.286384 0.617710 O\n0.825675 0.713616 0.382290 O\n0.024432 0.248005 0.897527 O\n0.975568 0.751995 0.102473 O\n",
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"elements": [
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],
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"density": 2.138090655841132,
"density_atomic": 0.09403840198721407,
"volume": 552.9655853474645,
"volume_molar": 6.403916519996587,
"formula_full": "Li2 Ca2 P6 H16 O26",
"formula_reduced": "LiCaP3H8O13",
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"energy": -333.88234251,
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"updated_at": "2021-11-28T01:37:49.261000Z",
"spacegroup": 2
},
{
"id": "mp-1195170",
"created_at": "2022-09-04T14:48:08.934406Z",
"structure_string": "Ni10 H4 Se12 Cl8 O32\n1.0\n0.000000 -8.575910 0.000000\n-11.078377 4.287955 0.000000\n6.228394 0.000000 -11.431453\nNi H Se Cl O\n10 4 12 8 32\ndirect\n0.078465 0.328269 0.191301 Ni\n0.750196 0.671731 0.308699 Ni\n0.921535 0.671731 0.808699 Ni\n0.249804 0.328269 0.691301 Ni\n0.953128 0.513277 0.123949 Ni\n0.439852 0.486723 0.376051 Ni\n0.046872 0.486723 0.876051 Ni\n0.560148 0.513277 0.623949 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.680384 0.046133 0.924333 H\n0.634251 0.953867 0.575667 H\n0.319616 0.953867 0.075667 H\n0.365749 0.046133 0.424333 H\n0.741341 0.361474 0.289219 Se\n0.379866 0.638526 0.210781 Se\n0.258659 0.638526 0.710781 Se\n0.620134 0.361474 0.789219 Se\n0.600511 0.767729 0.900145 Se\n0.832782 0.232271 0.599855 Se\n0.399489 0.232271 0.099855 Se\n0.167218 0.767729 0.400145 Se\n0.910518 0.197511 0.900267 Se\n0.713007 0.802489 0.599733 Se\n0.089482 0.802489 0.099733 Se\n0.286993 0.197511 0.400267 Se\n0.950386 0.119231 0.197420 Cl\n0.831155 0.880769 0.302580 Cl\n0.049614 0.880769 0.802580 Cl\n0.168845 0.119231 0.697420 Cl\n0.160918 0.477389 0.403157 Cl\n0.683530 0.522611 0.096843 Cl\n0.839082 0.522611 0.596843 Cl\n0.316470 0.477389 0.903157 Cl\n0.864927 0.373150 0.188161 O\n0.491777 0.626850 0.311839 O\n0.135073 0.626850 0.811839 O\n0.508223 0.373150 0.688161 O\n0.743482 0.930300 0.947098 O\n0.813182 0.069700 0.552902 O\n0.256518 0.069700 0.052902 O\n0.186818 0.930300 0.447098 O\n0.026610 0.196881 0.008300 O\n0.829729 0.803119 0.491700 O\n0.973390 0.803119 0.991700 O\n0.170271 0.196881 0.508300 O\n0.678372 0.494160 0.330206 O\n0.184212 0.505840 0.169794 O\n0.321628 0.505840 0.669794 O\n0.815788 0.494160 0.830206 O\n0.317755 0.329931 0.208537 O\n0.987823 0.670069 0.291463 O\n0.682245 0.670069 0.791463 O\n0.012177 0.329931 0.708537 O\n0.543661 0.216740 0.193567 O\n0.326921 0.783260 0.306433 O\n0.456339 0.783260 0.806433 O\n0.673079 0.216740 0.693567 O\n0.071154 0.635826 0.046497 O\n0.435328 0.364174 0.453503 O\n0.928846 0.364174 0.953503 O\n0.564672 0.635826 0.546497 O\n0.695553 0.132097 0.921683 O\n0.563456 0.867903 0.578317 O\n0.304447 0.867903 0.078317 O\n0.436544 0.132097 0.421683 O\n",
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"volume": 1086.0699310503746,
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"formula_full": "Ni10 H4 Se12 Cl8 O32",
"formula_reduced": "Ni5H2Se6(ClO4)4",
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"spacegroup": 15
},
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