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{
"id": "mp-556606",
"created_at": "2022-09-04T14:40:42.025241Z",
"structure_string": "K8 Bi4 Mo4 P4 O32\n1.0\n-3.574573 6.293095 10.012655\n3.574573 -6.293095 10.012655\n3.574573 6.293095 -10.012655\nK Bi Mo P O\n8 4 4 4 32\ndirect\n0.265248 0.811678 0.388060 K\n0.423618 0.311678 0.046430 K\n0.076382 0.122811 0.888060 K\n0.734752 0.188322 0.611940 K\n0.923618 0.877189 0.111940 K\n0.234752 0.622811 0.546430 K\n0.576382 0.688322 0.953570 K\n0.765248 0.377189 0.453570 K\n0.829663 0.250000 0.079663 Bi\n0.670337 0.750000 0.420337 Bi\n0.170337 0.750000 0.920337 Bi\n0.329663 0.250000 0.579663 Bi\n0.582078 0.832078 0.750000 Mo\n0.917922 0.667922 0.250000 Mo\n0.417922 0.167922 0.250000 Mo\n0.082078 0.332078 0.750000 Mo\n0.927051 0.750000 0.677051 P\n0.072949 0.250000 0.322949 P\n0.427051 0.750000 0.177051 P\n0.572949 0.250000 0.822949 P\n0.837917 0.570724 0.431107 O\n0.834217 0.820240 0.420288 O\n0.139617 0.070724 0.232806 O\n0.162083 0.429276 0.568893 O\n0.438220 0.161840 0.723221 O\n0.860383 0.929276 0.767194 O\n0.360383 0.593190 0.931107 O\n0.438618 0.661840 0.223620 O\n0.899952 0.413929 0.079712 O\n0.419769 0.841562 0.697774 O\n0.856212 0.658438 0.078207 O\n0.143788 0.341562 0.921793 O\n0.665783 0.086071 0.986023 O\n0.662083 0.093190 0.732806 O\n0.356212 0.278005 0.197774 O\n0.938220 0.214999 0.276380 O\n0.061780 0.785001 0.723620 O\n0.080231 0.778005 0.421793 O\n0.100048 0.586071 0.920288 O\n0.399952 0.320240 0.486023 O\n0.561382 0.338160 0.776380 O\n0.580231 0.158438 0.302226 O\n0.600048 0.679760 0.513977 O\n0.561780 0.838160 0.276779 O\n0.334217 0.913929 0.013977 O\n0.643788 0.721995 0.802226 O\n0.061382 0.285001 0.223221 O\n0.919769 0.221995 0.578207 O\n0.165783 0.179760 0.579712 O\n0.639617 0.406810 0.068893 O\n0.938618 0.714999 0.776779 O\n0.337917 0.906810 0.267194 O\n",
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"spacegroup": 73
},
{
"id": "mp-1044589",
"created_at": "2022-09-04T14:40:42.074438Z",
"structure_string": "Ba6 Bi6 F33\n1.0\n3.943583 -6.830486 0.000000\n3.943583 6.830486 0.000000\n0.000000 0.000000 15.397321\nBa Bi F\n6 6 33\ndirect\n0.852958 0.823493 0.651404 Ba\n0.468345 0.076988 0.815711 Ba\n0.970535 0.147042 0.984737 Ba\n0.923012 0.391357 0.482377 Ba\n0.608643 0.531655 0.149044 Ba\n0.176507 0.029465 0.318070 Ba\n0.861642 0.637155 0.895581 Bi\n0.180627 0.469358 0.728852 Bi\n0.530642 0.711268 0.395518 Bi\n0.775513 0.138358 0.228915 Bi\n0.288732 0.819373 0.062185 Bi\n0.362845 0.224487 0.562248 Bi\n0.983248 0.738809 0.043327 F\n0.775450 0.338120 0.937839 F\n0.755561 0.016752 0.376661 F\n0.512479 0.143924 0.466716 F\n0.896176 0.938390 0.187388 F\n0.276132 0.264373 0.192587 F\n0.856076 0.368555 0.133383 F\n0.735627 0.011759 0.859254 F\n0.042213 0.103824 0.520721 F\n0.608843 0.974205 0.086535 F\n0.631445 0.487521 0.800050 F\n0.261191 0.244439 0.709994 F\n0.659324 0.669567 0.979142 F\n0.338851 0.101052 0.013733 F\n0.010243 0.340676 0.312476 F\n0.661880 0.437330 0.604505 F\n0.242380 0.754846 0.921905 F\n0.365362 0.391157 0.419868 F\n0.262975 0.723996 0.403009 F\n0.330433 0.989757 0.645809 F\n0.461021 0.737025 0.736343 F\n0.898948 0.237799 0.680400 F\n0.762201 0.661149 0.347067 F\n0.512466 0.757620 0.255239 F\n0.025795 0.634638 0.753202 F\n0.061610 0.957787 0.854055 F\n0.562670 0.224550 0.271172 F\n0.176150 0.390360 0.862336 F\n0.214209 0.823850 0.195669 F\n0.276004 0.538979 0.069676 F\n0.988241 0.723868 0.525921 F\n0.245154 0.487534 0.588572 F\n0.609640 0.785791 0.529003 F\n",
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"elements": [
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"density": 5.414584958904741,
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"formula_full": "Ba6 Bi6 F33",
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"energy": -238.70999016000005,
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"updated_at": "2021-11-28T01:35:09.745000Z",
"spacegroup": 145
},
{
"id": "mp-769377",
"created_at": "2022-09-04T14:40:42.378782Z",
"structure_string": "Sb4 S4 O16 F12\n1.0\n5.462643 0.000000 0.000000\n0.000000 9.199412 0.000000\n0.000000 0.000000 12.753502\nSb S O F\n4 4 16 12\ndirect\n0.089673 0.988796 0.505300 Sb\n0.410327 0.011204 0.005300 Sb\n0.589673 0.511204 0.494700 Sb\n0.910327 0.488796 0.994700 Sb\n0.047191 0.208697 0.160294 S\n0.452809 0.791303 0.660294 S\n0.547191 0.291303 0.839706 S\n0.952809 0.708697 0.339706 S\n0.124108 0.129162 0.053498 O\n0.085783 0.847129 0.388667 O\n0.151121 0.629084 0.293363 O\n0.259110 0.248660 0.218474 O\n0.240890 0.751340 0.718474 O\n0.348879 0.370916 0.793363 O\n0.414217 0.152871 0.888667 O\n0.375892 0.870838 0.553498 O\n0.624108 0.370838 0.946502 O\n0.585783 0.652871 0.611333 O\n0.651121 0.870916 0.706637 O\n0.759110 0.251340 0.781526 O\n0.740890 0.748660 0.281526 O\n0.848879 0.129084 0.206637 O\n0.914217 0.347129 0.111333 O\n0.875892 0.629162 0.446502 O\n0.047350 0.071574 0.639202 F\n0.227773 0.551225 0.033203 F\n0.282092 0.127592 0.437916 F\n0.217908 0.872408 0.937916 F\n0.272227 0.448775 0.533203 F\n0.452650 0.928426 0.139202 F\n0.547350 0.428426 0.360798 F\n0.727773 0.948775 0.966797 F\n0.782092 0.372408 0.562084 F\n0.717908 0.627592 0.062084 F\n0.772227 0.051225 0.466797 F\n0.952650 0.571574 0.860798 F\n",
"nsites": 36,
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"elements": [
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"chemical_system": "F-O-S-Sb",
"density": 2.8481418783830525,
"density_atomic": 0.05617074160611748,
"volume": 640.9030568341168,
"volume_molar": 10.721134504914808,
"formula_full": "Sb4 S4 O16 F12",
"formula_reduced": "SbSO4F3",
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"energy": -205.23589602,
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"updated_at": "2021-11-28T01:35:06.809000Z",
"spacegroup": 19
},
{
"id": "mp-777920",
"created_at": "2022-09-04T14:40:41.978022Z",
"structure_string": "Li6 Fe6 F24\n1.0\n6.988866 0.000000 0.000000\n-1.665842 8.280459 0.000000\n-2.893018 -1.756580 9.159493\nLi Fe F\n6 6 24\ndirect\n0.038789 0.192024 0.991762 Li\n0.532408 0.614498 0.781354 Li\n0.249251 0.802906 0.588643 Li\n0.750749 0.197094 0.411357 Li\n0.467592 0.385502 0.218646 Li\n0.961211 0.807976 0.008238 Li\n0.476134 0.203281 0.875108 Fe\n0.994112 0.503898 0.741530 Fe\n0.803179 0.900972 0.657149 Fe\n0.196821 0.099028 0.342851 Fe\n0.005888 0.496102 0.258470 Fe\n0.523866 0.796719 0.124892 Fe\n0.052416 0.350800 0.856497 F\n0.744415 0.194429 0.962819 F\n0.636030 0.766425 0.975251 F\n0.336066 0.013304 0.741546 F\n0.480507 0.383123 0.783818 F\n0.242805 0.633104 0.743365 F\n0.849962 0.635546 0.819426 F\n0.958094 0.979936 0.853130 F\n0.551054 0.768465 0.648114 F\n0.739508 0.072981 0.570513 F\n0.056083 0.211284 0.435816 F\n0.823294 0.403811 0.558868 F\n0.176706 0.596189 0.441132 F\n0.943917 0.788716 0.564184 F\n0.260492 0.927019 0.429487 F\n0.448946 0.231535 0.351886 F\n0.041906 0.020064 0.146870 F\n0.150038 0.364454 0.180574 F\n0.757195 0.366896 0.256635 F\n0.519493 0.616877 0.216182 F\n0.663934 0.986696 0.258454 F\n0.363970 0.233575 0.024749 F\n0.255585 0.805571 0.037181 F\n0.947584 0.649200 0.143503 F\n",
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"elements": [
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"density": 2.6085157266367727,
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"volume": 530.0691876582517,
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"formula_full": "Li6 Fe6 F24",
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"spacegroup": 2
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{
"id": "mp-12734",
"created_at": "2022-09-04T14:40:41.988321Z",
"structure_string": "Nd1 Al3 Pd2\n1.0\n2.746866 -4.757712 0.000000\n2.746866 4.757712 0.000000\n0.000000 0.000000 4.228675\nNd Al Pd\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n",
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{
"id": "mp-1019806",
"created_at": "2022-09-04T14:40:41.998874Z",
"structure_string": "K2 Mg12 P14 O48\n1.0\n26.693900 0.000000 0.000000\n0.000000 5.326632 0.000000\n0.000000 1.924930 6.157583\nK Mg P O\n2 12 14 48\ndirect\n0.750000 0.739422 0.375309 K\n0.250000 0.260578 0.624691 K\n0.596208 0.804750 0.092972 Mg\n0.096208 0.195250 0.907028 Mg\n0.403792 0.195250 0.907028 Mg\n0.903792 0.804750 0.092972 Mg\n0.549058 0.205379 0.311701 Mg\n0.049058 0.794621 0.688299 Mg\n0.450942 0.794621 0.688299 Mg\n0.950942 0.205379 0.311701 Mg\n0.682763 0.136586 0.733220 Mg\n0.182763 0.863414 0.266780 Mg\n0.317237 0.863414 0.266780 Mg\n0.817237 0.136586 0.733220 Mg\n0.609467 0.697943 0.627542 P\n0.109467 0.302057 0.372458 P\n0.390533 0.302057 0.372458 P\n0.890533 0.697943 0.627542 P\n0.524871 0.298399 0.796564 P\n0.024871 0.701601 0.203436 P\n0.475129 0.701601 0.203436 P\n0.975129 0.298399 0.796564 P\n0.667355 0.264942 0.201511 P\n0.167355 0.735058 0.798489 P\n0.332645 0.735058 0.798489 P\n0.832645 0.264942 0.201511 P\n0.750000 0.556974 0.909939 P\n0.250000 0.443026 0.090061 P\n0.665952 0.074279 0.063742 O\n0.165952 0.925721 0.936258 O\n0.334048 0.925721 0.936258 O\n0.834048 0.074279 0.063742 O\n0.647957 0.490350 0.630492 O\n0.147957 0.509650 0.369508 O\n0.352043 0.509650 0.369508 O\n0.852043 0.490350 0.630492 O\n0.595200 0.871176 0.397603 O\n0.095200 0.128824 0.602397 O\n0.404800 0.128824 0.602397 O\n0.904800 0.871176 0.397603 O\n0.472827 0.407262 0.825067 O\n0.972827 0.592738 0.174933 O\n0.527173 0.592738 0.174933 O\n0.027173 0.407262 0.825067 O\n0.618187 0.410492 0.207728 O\n0.118187 0.589508 0.792272 O\n0.381813 0.589508 0.792272 O\n0.881813 0.410492 0.207728 O\n0.693236 0.151075 0.417632 O\n0.193236 0.848925 0.582368 O\n0.306764 0.848925 0.582368 O\n0.806764 0.151075 0.417632 O\n0.750000 0.358362 0.782482 O\n0.250000 0.641638 0.217518 O\n0.556987 0.566332 0.725780 O\n0.056987 0.433668 0.274220 O\n0.443013 0.433668 0.274220 O\n0.943013 0.566332 0.725780 O\n0.703237 0.514188 0.067591 O\n0.203237 0.485812 0.932409 O\n0.296763 0.485812 0.932409 O\n0.796763 0.514188 0.067591 O\n0.525946 0.161906 0.620011 O\n0.025946 0.838094 0.379989 O\n0.474054 0.838094 0.379989 O\n0.974054 0.161906 0.620011 O\n0.547861 0.129987 0.012315 O\n0.047861 0.870013 0.987685 O\n0.452139 0.870013 0.987685 O\n0.952139 0.129987 0.012315 O\n0.750000 0.847349 0.786076 O\n0.250000 0.152651 0.213924 O\n0.623545 0.865822 0.777182 O\n0.123545 0.134178 0.222818 O\n0.376455 0.134178 0.222818 O\n0.876455 0.865822 0.777182 O\n",
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"formula_full": "K2 Mg12 P14 O48",
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{
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