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{
"id": "mp-27187",
"created_at": "2022-09-04T14:46:07.220566Z",
"structure_string": "Be4 Tl2 F10\n1.0\n2.357516 4.092954 0.000000\n-2.357516 4.092954 0.000000\n0.000000 0.283269 12.802065\nBe Tl F\n4 2 10\ndirect\n0.692410 0.643217 0.295285 Be\n0.356783 0.307590 0.204715 Be\n0.307590 0.356783 0.704715 Be\n0.643217 0.692410 0.795285 Be\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.423042 0.576958 0.250000 F\n0.961625 0.651690 0.738455 F\n0.651690 0.961625 0.238455 F\n0.038375 0.348310 0.261545 F\n0.348310 0.038375 0.761545 F\n0.676492 0.665139 0.913149 F\n0.334861 0.323508 0.586851 F\n0.323508 0.334861 0.086851 F\n0.665139 0.676492 0.413149 F\n0.576958 0.423042 0.750000 F\n",
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{
"id": "mp-1371146",
"created_at": "2022-09-04T14:46:07.220435Z",
"structure_string": "La8 Cu3 O16\n1.0\n7.107274 0.000000 0.000000\n-2.015918 7.266035 0.000000\n-0.993169 -4.179098 7.243532\nLa Cu O\n8 3 16\ndirect\n0.269817 0.163221 0.323324 La\n0.723698 0.852605 0.672650 La\n0.274818 0.646859 0.329692 La\n0.279333 0.405309 0.810999 La\n0.277805 0.922906 0.813855 La\n0.728348 0.337073 0.678521 La\n0.721169 0.095553 0.189951 La\n0.722213 0.578281 0.185739 La\n0.001009 0.750016 0.500015 Cu\n0.000959 0.499361 0.999913 Cu\n0.996377 0.998941 0.997456 Cu\n0.994363 0.874705 0.248117 O\n0.632231 0.705206 0.410818 O\n0.001085 0.378670 0.244886 O\n0.003903 0.993670 0.501034 O\n0.624231 0.201386 0.399921 O\n0.637162 0.449741 0.907455 O\n0.632826 0.953405 0.897734 O\n0.373392 0.298433 0.594053 O\n0.999831 0.122868 0.754930 O\n0.995938 0.507066 0.499012 O\n0.997172 0.748472 0.000612 O\n0.997818 0.248118 0.000828 O\n0.365455 0.793740 0.583150 O\n0.366928 0.539341 0.091041 O\n0.364838 0.044358 0.083097 O\n0.006038 0.626970 0.751026 O\n",
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"volume": 374.0683183535791,
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"formula_full": "La8 Cu3 O16",
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},
{
"id": "mp-757455",
"created_at": "2022-09-04T14:46:07.222213Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.831185 5.598116 -0.072710\n-1.626386 -1.196456 5.965030\n9.212239 -0.154006 0.213963\nLi Fe P O\n4 4 4 16\ndirect\n0.344121 0.369310 0.109896 Li\n0.654782 0.634881 0.888572 Li\n0.887676 0.462636 0.251002 Li\n0.110051 0.532004 0.748406 Li\n0.337200 0.072133 0.801599 Fe\n0.771763 0.829642 0.585582 Fe\n0.671539 0.923772 0.200829 Fe\n0.233800 0.173208 0.413987 Fe\n0.188560 0.821690 0.075047 P\n0.809629 0.179959 0.925257 P\n0.303988 0.691259 0.447202 P\n0.696715 0.308257 0.553163 P\n0.390263 0.687686 0.074181 O\n0.612978 0.319433 0.926280 O\n0.935046 0.708950 0.138507 O\n0.065917 0.286939 0.862876 O\n0.828052 0.165421 0.089621 O\n0.163791 0.830685 0.910038 O\n0.278941 0.060604 0.171215 O\n0.710846 0.943511 0.826518 O\n0.119893 0.839859 0.447557 O\n0.884460 0.163068 0.552180 O\n0.565796 0.796187 0.384501 O\n0.437350 0.202135 0.617705 O\n0.206252 0.460184 0.344398 O\n0.793778 0.541114 0.654082 O\n0.656039 0.317920 0.392543 O\n0.340776 0.677551 0.607256 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li4 Fe4 P4 O16",
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{
"id": "mp-1042253",
"created_at": "2022-09-04T14:46:07.223686Z",
"structure_string": "Mg2 Sn4 O8\n1.0\n1.620805 6.669091 0.000000\n-1.620805 6.669091 0.000000\n0.000000 5.149658 9.447210\nMg Sn O\n2 4 8\ndirect\n0.696923 0.696923 0.761069 Mg\n0.303077 0.303077 0.238931 Mg\n0.361712 0.361712 0.875134 Sn\n0.900429 0.900429 0.416082 Sn\n0.099571 0.099571 0.583918 Sn\n0.638288 0.638288 0.124866 Sn\n0.152760 0.152760 0.234457 O\n0.535613 0.535613 0.768421 O\n0.464387 0.464387 0.231579 O\n0.847240 0.847240 0.765543 O\n0.828740 0.828740 0.028635 O\n0.230748 0.230748 0.637378 O\n0.171260 0.171260 0.971365 O\n0.769252 0.769252 0.362622 O\n",
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"density": 5.296585774293979,
"density_atomic": 0.06854835852306333,
"volume": 204.23537925112606,
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"formula_full": "Mg2 Sn4 O8",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -88.1590025,
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"updated_at": "2021-11-28T01:37:24.851000Z",
"spacegroup": 12
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{
"id": "mp-1210002",
"created_at": "2022-09-04T14:46:07.227720Z",
"structure_string": "Na2 Nb2 S12\n1.0\n6.496278 3.785455 0.000000\n-6.496278 3.785455 0.000000\n0.000000 0.883303 7.236830\nNa Nb S\n2 2 12\ndirect\n0.668421 0.330762 0.999563 Na\n0.330762 0.668421 0.499563 Na\n0.990837 0.017767 0.740934 Nb\n0.017767 0.990837 0.240934 Nb\n0.962656 0.236117 0.476854 S\n0.236117 0.962656 0.976854 S\n0.303039 0.359035 0.795496 S\n0.359035 0.303039 0.295496 S\n0.048253 0.264797 0.984390 S\n0.264797 0.048253 0.484390 S\n0.703209 0.088254 0.667205 S\n0.088254 0.703209 0.167205 S\n0.947099 0.668800 0.708596 S\n0.668800 0.947099 0.208596 S\n0.781108 0.727326 0.524342 S\n0.727326 0.781108 0.024342 S\n",
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"volume": 355.92709989502384,
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"formula_full": "Na2 Nb2 S12",
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{
"id": "mp-560496",
"created_at": "2022-09-04T14:46:07.226564Z",
"structure_string": "Ba4 V8 Zn4 O28\n1.0\n15.416643 0.000000 0.000000\n0.000000 5.667171 0.000000\n0.000000 4.793939 7.557135\nBa V Zn O\n4 8 4 28\ndirect\n0.784718 0.430057 0.354627 Ba\n0.715282 0.430057 0.854627 Ba\n0.215282 0.569943 0.645373 Ba\n0.284718 0.569943 0.145373 Ba\n0.866194 0.918648 0.833099 V\n0.633806 0.918648 0.333099 V\n0.133806 0.081352 0.166901 V\n0.366194 0.081352 0.666901 V\n0.062017 0.916912 0.787309 V\n0.437983 0.916912 0.287309 V\n0.937983 0.083088 0.212691 V\n0.562017 0.083088 0.712691 V\n0.550772 0.577476 0.131127 Zn\n0.949228 0.577476 0.631127 Zn\n0.449228 0.422524 0.868873 Zn\n0.050772 0.422524 0.368873 Zn\n0.783086 0.768057 0.977621 O\n0.716914 0.768057 0.477621 O\n0.216914 0.231943 0.022379 O\n0.283086 0.231943 0.522379 O\n0.971650 0.814401 0.941170 O\n0.528350 0.814401 0.441170 O\n0.028350 0.185599 0.058830 O\n0.471650 0.185599 0.558830 O\n0.160192 0.845950 0.883546 O\n0.339808 0.845950 0.383546 O\n0.839808 0.154050 0.116454 O\n0.660192 0.154050 0.616454 O\n0.051977 0.740295 0.679187 O\n0.448023 0.740295 0.179187 O\n0.948023 0.259705 0.320813 O\n0.551977 0.259705 0.820813 O\n0.053877 0.279953 0.630697 O\n0.446123 0.279953 0.130697 O\n0.946123 0.720047 0.369303 O\n0.553877 0.720047 0.869303 O\n0.856584 0.284702 0.710341 O\n0.643416 0.284702 0.210341 O\n0.143416 0.715298 0.289659 O\n0.356584 0.715298 0.789659 O\n0.861815 0.801241 0.691232 O\n0.638185 0.801241 0.191232 O\n0.138185 0.198759 0.308768 O\n0.361815 0.198759 0.808768 O\n",
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"formula_full": "Ba4 V8 Zn4 O28",
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{
"id": "mp-1105676",
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"structure_string": "Tb10 Si6 C2\n1.0\n4.245840 -7.354011 0.000000\n4.245840 7.354011 0.000000\n0.000000 0.000000 6.477868\nTb Si C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.776482 0.776482 0.750000 Tb\n0.223518 0.000000 0.750000 Tb\n0.000000 0.223518 0.750000 Tb\n0.223518 0.223518 0.250000 Tb\n0.776482 0.000000 0.250000 Tb\n0.000000 0.776482 0.250000 Tb\n0.410139 0.410139 0.750000 Si\n0.589861 0.000000 0.750000 Si\n0.000000 0.589861 0.750000 Si\n0.589861 0.589861 0.250000 Si\n0.410139 0.000000 0.250000 Si\n0.000000 0.410139 0.250000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"volume": 404.5293057324205,
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"formula_full": "Tb10 Si6 C2",
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{
"id": "mp-1226840",
"created_at": "2022-09-04T14:46:07.266975Z",
"structure_string": "Cd2 In4 Se2 S6\n1.0\n-3.939239 3.967668 5.590438\n3.939239 -3.967668 5.590438\n3.939239 3.967668 -5.590438\nCd In Se S\n2 4 2 6\ndirect\n0.616429 0.116429 0.500000 Cd\n0.876548 0.876548 0.000000 Cd\n0.253259 0.503517 0.749742 In\n0.753775 0.503517 0.250258 In\n0.250125 0.506227 0.256102 In\n0.250125 0.994023 0.743898 In\n0.492214 0.258655 0.233560 Se\n0.025095 0.258655 0.766440 Se\n0.489812 0.261178 0.771366 S\n0.489812 0.718447 0.228634 S\n0.009705 0.740728 0.268977 S\n0.471751 0.740728 0.731023 S\n0.010674 0.739766 0.729092 S\n0.010674 0.281582 0.270908 S\n",
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"density": 4.9145731800765535,
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"volume": 349.50507189732195,
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"formula_full": "Cd2 In4 Se2 S6",
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{
"id": "mp-862324",
"created_at": "2022-09-04T14:46:07.377426Z",
"structure_string": "Sc2 Ga1 Tc1\n1.0\n0.000000 3.289057 3.289057\n3.289057 0.000000 3.289057\n3.289057 3.289057 0.000000\nSc Ga Tc\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Tc\n",
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"formula_full": "Sc2 Ga1 Tc1",
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{
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"structure_string": "Pr24 Mn22 O72\n1.0\n11.037015 -0.034667 0.000000\n5.500851 5.643084 0.000000\n0.000000 0.000000 23.440350\nPr Mn O\n24 22 72\ndirect\n0.029733 0.451579 0.586012 Pr\n0.009238 0.447814 0.245880 Pr\n0.016388 0.456313 0.915631 Pr\n0.474916 0.040184 0.085025 Pr\n0.472365 0.043164 0.415707 Pr\n0.453414 0.079647 0.744127 Pr\n0.025084 0.959816 0.248308 Pr\n0.027635 0.956836 0.917627 Pr\n0.046586 0.920353 0.589206 Pr\n0.509238 0.447814 0.587453 Pr\n0.529733 0.451579 0.247321 Pr\n0.516388 0.456313 0.917703 Pr\n0.490762 0.552186 0.087453 Pr\n0.483612 0.543687 0.417703 Pr\n0.470267 0.548421 0.747321 Pr\n0.953414 0.079647 0.089206 Pr\n0.972365 0.043164 0.417627 Pr\n0.974916 0.040184 0.748308 Pr\n0.546586 0.920353 0.244127 Pr\n0.527635 0.956836 0.915707 Pr\n0.525084 0.959816 0.585025 Pr\n0.970267 0.548421 0.086012 Pr\n0.983612 0.543687 0.415631 Pr\n0.990762 0.552186 0.745880 Pr\n0.250000 -0.000000 0.166667 Mn\n0.247728 0.004536 0.000440 Mn\n0.252272 0.995464 0.332893 Mn\n0.250821 0.001692 0.832923 Mn\n0.250000 -0.000000 0.666667 Mn\n0.250000 0.500000 0.166667 Mn\n0.251316 0.496117 0.330843 Mn\n0.248684 0.503883 0.002490 Mn\n0.248267 0.504350 0.835055 Mn\n0.251733 0.495650 0.498278 Mn\n0.750000 -0.000000 0.666667 Mn\n0.747728 0.004536 0.832893 Mn\n0.750821 0.001692 0.000410 Mn\n0.750000 -0.000000 0.166667 Mn\n0.749179 0.998308 0.332923 Mn\n0.249179 0.998308 0.500410 Mn\n0.748267 0.504350 0.998278 Mn\n0.751316 0.496117 0.502490 Mn\n0.751733 0.495650 0.335055 Mn\n0.748684 0.503883 0.830843 Mn\n0.750000 0.500000 0.666667 Mn\n0.752272 0.995464 0.500440 Mn\n0.018442 0.189766 0.180247 O\n0.007849 0.199494 0.516097 O\n0.006186 0.207484 0.848646 O\n0.005404 0.205269 0.320357 O\n0.004805 0.197752 0.653040 O\n0.000448 0.217920 0.984156 O\n0.286272 0.011853 0.250127 O\n0.279102 0.025015 0.584038 O\n0.280111 0.022627 0.917407 O\n0.210199 0.294390 0.015866 O\n0.204061 0.299473 0.152761 O\n0.215138 0.285837 0.348297 O\n0.214509 0.284682 0.483224 O\n0.208783 0.294462 0.819636 O\n0.205071 0.276203 0.680059 O\n0.190236 0.527830 0.249249 O\n0.197092 0.522830 0.917425 O\n0.215396 0.502298 0.575985 O\n0.309764 0.472170 0.084084 O\n0.302908 0.477170 0.415909 O\n0.284604 0.497702 0.757348 O\n0.507849 0.199494 0.317237 O\n0.504805 0.197752 0.180293 O\n0.506186 0.207484 0.984687 O\n0.518442 0.189766 0.653086 O\n0.505404 0.205269 0.512977 O\n0.500448 0.217920 0.849177 O\n0.289801 0.705610 0.317468 O\n0.295939 0.700527 0.180572 O\n0.291217 0.705538 0.513698 O\n0.285491 0.715318 0.850109 O\n0.284862 0.714163 0.985036 O\n0.294929 0.723796 0.653274 O\n0.219889 0.977373 0.415927 O\n0.213728 0.988147 0.083206 O\n0.220898 0.974985 0.749295 O\n0.779102 0.025015 0.249295 O\n0.786272 0.011853 0.583206 O\n0.780111 0.022627 0.915927 O\n0.708783 0.294462 0.013698 O\n0.714509 0.284682 0.350109 O\n0.704061 0.299473 0.680572 O\n0.715138 0.285837 0.485036 O\n0.705071 0.276203 0.153274 O\n0.710199 0.294390 0.817468 O\n0.481558 0.810234 0.153086 O\n0.499552 0.782080 0.349177 O\n0.493814 0.792516 0.484687 O\n0.495195 0.802248 0.680293 O\n0.492151 0.800506 0.817237 O\n0.494596 0.794731 0.012977 O\n0.715396 0.502298 0.257348 O\n0.690236 0.527830 0.584084 O\n0.697092 0.522830 0.915909 O\n0.784604 0.497702 0.075985 O\n0.802908 0.477170 0.417425 O\n0.809764 0.472170 0.749249 O\n0.789801 0.705610 0.515866 O\n0.791217 0.705538 0.319636 O\n0.795939 0.700527 0.652761 O\n0.794929 0.723796 0.180059 O\n0.784862 0.714163 0.848297 O\n0.785491 0.715318 0.983224 O\n0.719889 0.977373 0.417407 O\n0.720898 0.974985 0.084038 O\n0.713728 0.988147 0.750127 O\n0.992151 0.800506 0.016097 O\n0.995195 0.802248 0.153040 O\n0.993814 0.792516 0.348646 O\n0.999552 0.782080 0.484156 O\n0.981558 0.810234 0.680247 O\n0.994596 0.794731 0.820357 O\n",
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"elements": [
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"chemical_system": "Mn-O-Pr",
"density": 6.5114977332408825,
"density_atomic": 0.0805790369473218,
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"formula_full": "Pr24 Mn22 O72",
"formula_reduced": "Pr12Mn11O36",
"formula_anonymous": "A11B12C36",
"energy": -1017.71838027,
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"energy_uncorrected": -931.55838027,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.080000Z",
"spacegroup": 14
},
{
"id": "mp-757483",
"created_at": "2022-09-04T14:46:10.103553Z",
"structure_string": "Y24 O20 F32\n1.0\n5.613801 0.000000 0.000000\n0.000000 5.487384 0.000000\n0.000000 0.061688 33.536949\nY O F\n24 20 32\ndirect\n0.251793 0.710368 0.999958 Y\n0.248207 0.710368 0.499958 Y\n0.713495 0.722572 0.749290 Y\n0.786505 0.722572 0.249290 Y\n0.213190 0.707672 0.335766 Y\n0.261247 0.711389 0.664126 Y\n0.238753 0.711389 0.164126 Y\n0.286810 0.707672 0.835766 Y\n0.727938 0.703202 0.917898 Y\n0.722587 0.702280 0.582372 Y\n0.772062 0.703202 0.417898 Y\n0.777413 0.702280 0.082372 Y\n0.222587 0.297720 0.917628 Y\n0.272062 0.296798 0.082102 Y\n0.227938 0.296798 0.582102 Y\n0.277413 0.297720 0.417628 Y\n0.761247 0.288611 0.835874 Y\n0.713190 0.292328 0.164234 Y\n0.738753 0.288611 0.335874 Y\n0.786810 0.292328 0.664234 Y\n0.286505 0.277428 0.250710 Y\n0.213495 0.277428 0.750710 Y\n0.751793 0.289632 0.500042 Y\n0.748207 0.289632 0.000042 Y\n0.992229 0.536238 0.710483 O\n0.507771 0.536238 0.210483 O\n0.493211 0.531070 0.125179 O\n0.493117 0.530068 0.372541 O\n0.006789 0.531070 0.625179 O\n0.006883 0.530068 0.872541 O\n0.523446 0.515445 0.458141 O\n0.524283 0.515842 0.041784 O\n0.976554 0.515445 0.958141 O\n0.975717 0.515842 0.541784 O\n0.024283 0.484158 0.458216 O\n0.475717 0.484158 0.958216 O\n0.476554 0.484555 0.541859 O\n0.023446 0.484555 0.041859 O\n0.993117 0.469932 0.127459 O\n0.993211 0.468930 0.374821 O\n0.506883 0.469932 0.627459 O\n0.506789 0.468930 0.874821 O\n0.492229 0.463762 0.789517 O\n0.007771 0.463762 0.289517 O\n0.581833 0.973280 0.963511 F\n0.581918 0.974845 0.536610 F\n0.918167 0.973280 0.463511 F\n0.918082 0.974845 0.036610 F\n0.386468 0.946225 0.888673 F\n0.381215 0.943217 0.610572 F\n0.113532 0.946225 0.388673 F\n0.118785 0.943217 0.110572 F\n0.642110 0.908357 0.816274 F\n0.632149 0.908443 0.684919 F\n0.867851 0.908443 0.184919 F\n0.857890 0.908357 0.316274 F\n0.345976 0.893969 0.748769 F\n0.154024 0.893969 0.248769 F\n0.508149 0.547797 0.291718 F\n0.991851 0.547797 0.791718 F\n0.491851 0.452203 0.708282 F\n0.008149 0.452203 0.208282 F\n0.654024 0.106031 0.251231 F\n0.845976 0.106031 0.751231 F\n0.132149 0.091557 0.815081 F\n0.357890 0.091643 0.183726 F\n0.142110 0.091643 0.683726 F\n0.367851 0.091557 0.315081 F\n0.618785 0.056783 0.389428 F\n0.881215 0.056783 0.889428 F\n0.613532 0.053775 0.111327 F\n0.886468 0.053775 0.611327 F\n0.081918 0.025155 0.963390 F\n0.081833 0.026720 0.536489 F\n0.418082 0.025155 0.463390 F\n0.418167 0.026720 0.036489 F\n",
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"formula_full": "Y24 O20 F32",
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},
{
"id": "mp-973778",
"created_at": "2022-09-04T14:46:10.165334Z",
"structure_string": "Hg3 F1\n1.0\n0.000000 3.512298 3.512298\n3.512298 0.000000 3.512298\n3.512298 3.512298 0.000000\nHg F\n3 1\ndirect\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 F\n",
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"spacegroup": 225
}
]
}