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{
"id": "mp-22458",
"created_at": "2022-09-04T14:46:06.697676Z",
"structure_string": "Sr8 Mn4 Ge8 O28\n1.0\n8.393483 -0.000014 -0.000027\n-0.000014 8.393471 0.000038\n-0.000035 0.000049 10.777582\nSr Mn Ge O\n8 4 8 28\ndirect\n0.833055 0.333063 0.253067 Sr\n0.833053 0.333063 0.753067 Sr\n0.666946 0.833062 0.246937 Sr\n0.666949 0.833064 0.746937 Sr\n0.166946 0.666959 0.253067 Sr\n0.166947 0.666956 0.753067 Sr\n0.333054 0.166958 0.246936 Sr\n0.333053 0.166957 0.746937 Sr\n0.500085 0.499722 0.500133 Mn\n0.000184 0.000098 0.999864 Mn\n0.499925 0.499803 0.999861 Mn\n0.999770 0.999906 0.500061 Mn\n0.359110 0.859116 0.471710 Ge\n0.359109 0.859118 0.971721 Ge\n0.140895 0.359124 0.028289 Ge\n0.140891 0.359120 0.528285 Ge\n0.640896 0.140899 0.471714 Ge\n0.640890 0.140906 0.971720 Ge\n0.859107 0.640903 0.028290 Ge\n0.859113 0.640910 0.528286 Ge\n0.000003 0.500006 0.095176 O\n0.000000 0.500013 0.595179 O\n0.500007 0.000016 0.404827 O\n0.499998 0.000014 0.904828 O\n0.360947 0.860959 0.133272 O\n0.360948 0.860957 0.633273 O\n0.139050 0.360959 0.366731 O\n0.139052 0.360958 0.866728 O\n0.639056 0.139063 0.133274 O\n0.639053 0.139067 0.633275 O\n0.860949 0.639061 0.366732 O\n0.860950 0.639060 0.866726 O\n0.315772 0.418839 0.108509 O\n0.315772 0.418833 0.608518 O\n0.184225 0.918840 0.391495 O\n0.184228 0.918836 0.891486 O\n0.684222 0.581178 0.108506 O\n0.684228 0.581188 0.608517 O\n0.815771 0.081185 0.391494 O\n0.815771 0.081185 0.891488 O\n0.581179 0.315780 0.391486 O\n0.581171 0.315777 0.891492 O\n0.918828 0.815792 0.108512 O\n0.918828 0.815782 0.608511 O\n0.418832 0.684223 0.391493 O\n0.418828 0.684242 0.891495 O\n0.081177 0.184237 0.108517 O\n0.081172 0.184240 0.608511 O\n",
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"formula_full": "Sr8 Mn4 Ge8 O28",
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"spacegroup": 113
},
{
"id": "mp-760679",
"created_at": "2022-09-04T14:46:06.706572Z",
"structure_string": "Cu6 O2 F10\n1.0\n5.533554 0.000000 0.000000\n1.763468 5.608707 0.000000\n2.018367 1.096659 6.589610\nCu O F\n6 2 10\ndirect\n0.995721 0.999760 0.996731 Cu\n0.982270 0.980412 0.499327 Cu\n0.675691 0.672865 0.341283 Cu\n0.653970 0.652601 0.821018 Cu\n0.336398 0.337442 0.154878 Cu\n0.339451 0.336870 0.676680 Cu\n0.763842 0.757413 0.539561 O\n0.431534 0.434072 0.873638 O\n0.895274 0.893976 0.799326 F\n0.584829 0.585978 0.127848 F\n0.352752 0.949928 0.845135 F\n0.316422 0.725518 0.484329 F\n0.983205 0.380057 0.822561 F\n0.030873 0.616005 0.180916 F\n0.690651 0.280088 0.519226 F\n0.636450 0.059000 0.151161 F\n0.242823 0.247523 0.458304 F\n0.087844 0.090490 0.208076 F\n",
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"density": 4.898083324710558,
"density_atomic": 0.08801281013397035,
"volume": 204.5156832579367,
"volume_molar": 6.842345734482612,
"formula_full": "Cu6 O2 F10",
"formula_reduced": "Cu3OF5",
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"updated_at": "2021-11-28T01:37:19.179000Z",
"spacegroup": 1
},
{
"id": "mp-1079560",
"created_at": "2022-09-04T14:46:06.709914Z",
"structure_string": "Nb4 Cr2 B4\n1.0\n5.961699 0.000000 0.000000\n0.000000 5.961699 0.000000\n0.000000 0.000000 3.264130\nNb Cr B\n4 2 4\ndirect\n0.680727 0.180727 0.500000 Nb\n0.319273 0.819273 0.500000 Nb\n0.180727 0.319273 0.500000 Nb\n0.819273 0.680727 0.500000 Nb\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.110212 0.610212 0.000000 B\n0.889788 0.389788 0.000000 B\n0.610212 0.889788 0.000000 B\n0.389788 0.110212 0.000000 B\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.426654000606992,
"density_atomic": 0.08619706187407353,
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"formula_full": "Nb4 Cr2 B4",
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"updated_at": "2021-11-28T01:37:26.791000Z",
"spacegroup": 127
},
{
"id": "mp-549706",
"created_at": "2022-09-04T14:46:06.718424Z",
"structure_string": "Mg2 O2\n1.0\n1.673528 -2.898635 0.000000\n1.673528 2.898635 0.000000\n0.000000 0.000000 5.003283\nMg O\n2 2\ndirect\n0.333333 0.666667 0.000632 Mg\n0.666667 0.333333 0.500632 Mg\n0.333333 0.666667 0.403968 O\n0.666667 0.333333 0.903968 O\n",
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"volume": 48.54131965971388,
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"energy": -25.01353839,
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"total_magnetization": 4.45e-05,
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"updated_at": "2021-11-28T01:37:24.015000Z",
"spacegroup": 186
},
{
"id": "mp-1211470",
"created_at": "2022-09-04T14:46:06.730419Z",
"structure_string": "Mn12 Al8 Ge12 O48\n1.0\n-6.021292 6.021292 6.021292\n6.021292 -6.021292 6.021292\n6.021292 6.021292 -6.021292\nMn Al Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mn\n0.750000 0.625000 0.875000 Mn\n0.750000 0.125000 0.375000 Mn\n0.125000 0.250000 0.375000 Mn\n0.375000 0.750000 0.125000 Mn\n0.250000 0.875000 0.625000 Mn\n0.875000 0.750000 0.625000 Mn\n0.625000 0.250000 0.875000 Mn\n0.375000 0.125000 0.250000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.480225 0.379548 0.302127 O\n0.519775 0.620452 0.697873 O\n0.577420 0.178098 0.197873 O\n0.922580 0.120452 0.600678 O\n0.302127 0.480225 0.379548 O\n0.321902 0.922580 0.302127 O\n0.422580 0.821902 0.802127 O\n0.077420 0.879548 0.399322 O\n0.697873 0.519775 0.620452 O\n0.678098 0.077420 0.697873 O\n0.019775 0.321902 0.899322 O\n0.197873 0.577420 0.178098 O\n0.120452 0.019775 0.197873 O\n0.980225 0.678098 0.100678 O\n0.802127 0.422580 0.821902 O\n0.879548 0.980225 0.802127 O\n0.600678 0.922580 0.120452 O\n0.178098 0.480225 0.600678 O\n0.399322 0.077420 0.879548 O\n0.821902 0.519775 0.399322 O\n0.899322 0.019775 0.321902 O\n0.379548 0.577420 0.899322 O\n0.100678 0.980225 0.678098 O\n0.620452 0.422580 0.100678 O\n0.379548 0.302127 0.480225 O\n0.577420 0.899322 0.379548 O\n0.620452 0.697873 0.519775 O\n0.422580 0.100678 0.620452 O\n0.120452 0.600678 0.922580 O\n0.019775 0.197873 0.120452 O\n0.879548 0.399322 0.077420 O\n0.980225 0.802127 0.879548 O\n0.321902 0.899322 0.019775 O\n0.922580 0.302127 0.321902 O\n0.678098 0.100678 0.980225 O\n0.077420 0.697873 0.678098 O\n0.178098 0.197873 0.577420 O\n0.480225 0.600678 0.178098 O\n0.821902 0.802127 0.422580 O\n0.519775 0.399322 0.821902 O\n0.302127 0.321902 0.922580 O\n0.697873 0.678098 0.077420 O\n0.197873 0.120452 0.019775 O\n0.802127 0.879548 0.980225 O\n0.899322 0.379548 0.577420 O\n0.100678 0.620452 0.422580 O\n0.600678 0.178098 0.480225 O\n0.399322 0.821902 0.519775 O\n",
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],
"chemical_system": "Al-Ge-Mn-O",
"density": 4.782077304814956,
"density_atomic": 0.09161380682341046,
"volume": 873.2308237578582,
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"formula_full": "Mn12 Al8 Ge12 O48",
"formula_reduced": "Mn3Al2(GeO4)3",
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"energy": -629.2021210199999,
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"updated_at": "2021-11-28T01:37:21.797000Z",
"spacegroup": 230
},
{
"id": "mp-1181888",
"created_at": "2022-09-04T14:46:06.734650Z",
"structure_string": "Cr1 H12 I1 N4 Cl2\n1.0\n4.879687 4.401618 -1.733361\n-4.879687 4.401618 1.733361\n0.063913 0.000000 6.695328\nCr H I N Cl\n1 12 1 4 2\ndirect\n0.000000 0.000000 0.500000 Cr\n0.129609 0.394404 0.382529 H\n0.605596 0.870391 0.382529 H\n0.870391 0.605596 0.617471 H\n0.394404 0.129609 0.617471 H\n0.920883 0.343858 0.213902 H\n0.656142 0.079117 0.213902 H\n0.079117 0.656142 0.786098 H\n0.343858 0.920883 0.786098 H\n0.140662 0.281397 0.195217 H\n0.718603 0.859338 0.195217 H\n0.859338 0.718603 0.804783 H\n0.281397 0.140662 0.804783 H\n0.500000 0.500000 0.000000 I\n0.054389 0.286014 0.300536 N\n0.713986 0.945611 0.300536 N\n0.945611 0.713986 0.699464 N\n0.286014 0.054389 0.699464 N\n0.845212 0.154788 0.684318 Cl\n0.154788 0.845212 0.315682 Cl\n",
"nsites": 20,
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{
"id": "mp-1247415",
"created_at": "2022-09-04T14:46:06.747243Z",
"structure_string": "Al16 Cr16 N32\n1.0\n5.140228 0.000000 0.000000\n0.000000 10.679718 0.000000\n0.000000 0.000000 13.232545\nAl Cr N\n16 16 32\ndirect\n0.637484 0.035724 0.185114 Al\n0.137484 0.464276 0.814886 Al\n0.362516 0.535724 0.314886 Al\n0.862516 0.964276 0.685114 Al\n0.362516 0.964276 0.814886 Al\n0.862516 0.535724 0.185114 Al\n0.637484 0.464276 0.685114 Al\n0.137484 0.035724 0.314886 Al\n0.815097 0.288964 0.062865 Al\n0.315097 0.211036 0.937135 Al\n0.184903 0.788964 0.437135 Al\n0.684903 0.711036 0.562865 Al\n0.184903 0.711036 0.937135 Al\n0.684903 0.788964 0.062865 Al\n0.815097 0.211036 0.562865 Al\n0.315097 0.288964 0.437135 Al\n0.671971 0.958374 0.441422 Cr\n0.171971 0.541626 0.558578 Cr\n0.328029 0.458374 0.058578 Cr\n0.828029 0.041626 0.941422 Cr\n0.328029 0.041626 0.558578 Cr\n0.828029 0.458374 0.441422 Cr\n0.671971 0.541626 0.941422 Cr\n0.171971 0.958374 0.058578 Cr\n0.808757 0.287428 0.301089 Cr\n0.308757 0.212572 0.698911 Cr\n0.191243 0.787428 0.198911 Cr\n0.691243 0.712572 0.801089 Cr\n0.191243 0.712572 0.698911 Cr\n0.691243 0.787428 0.301089 Cr\n0.808757 0.212572 0.801089 Cr\n0.308757 0.287428 0.198911 Cr\n0.710638 0.475902 0.306782 N\n0.210638 0.024098 0.693218 N\n0.289362 0.975902 0.193218 N\n0.789362 0.524098 0.806782 N\n0.289362 0.524098 0.693218 N\n0.789362 0.975902 0.306782 N\n0.710638 0.024098 0.806782 N\n0.210638 0.475902 0.193218 N\n0.686989 0.292376 0.445675 N\n0.186989 0.207624 0.554325 N\n0.313011 0.792376 0.054325 N\n0.813011 0.707624 0.945675 N\n0.313011 0.707624 0.554325 N\n0.813011 0.792376 0.445675 N\n0.686989 0.207624 0.945675 N\n0.186989 0.292376 0.054325 N\n0.701000 0.457989 0.070622 N\n0.201000 0.042011 0.929378 N\n0.299000 0.957989 0.429378 N\n0.799000 0.542011 0.570622 N\n0.299000 0.542011 0.929378 N\n0.799000 0.957989 0.070622 N\n0.701000 0.042011 0.570622 N\n0.201000 0.457989 0.429378 N\n0.664688 0.211483 0.178257 N\n0.164688 0.288517 0.821743 N\n0.335312 0.711483 0.321743 N\n0.835312 0.788517 0.678257 N\n0.335312 0.788517 0.821743 N\n0.835312 0.711483 0.178257 N\n0.664688 0.288517 0.678257 N\n0.164688 0.211483 0.321743 N\n",
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{
"id": "mp-1211637",
"created_at": "2022-09-04T14:46:06.756621Z",
"structure_string": "K2 Ca2 P2 H2 O8\n1.0\n4.173430 3.713444 0.000000\n-4.173430 3.713444 0.000000\n0.000000 0.853180 7.819403\nK Ca P H O\n2 2 2 2 8\ndirect\n0.769423 0.230577 0.500000 K\n0.230577 0.769423 0.500000 K\n0.782142 0.217858 0.000000 Ca\n0.217858 0.782142 0.000000 Ca\n0.766352 0.766352 0.247359 P\n0.233648 0.233648 0.752641 P\n0.335709 0.335709 0.191656 H\n0.664291 0.664291 0.808344 H\n0.977302 0.977302 0.194365 O\n0.022698 0.022698 0.805635 O\n0.725646 0.725646 0.441858 O\n0.274354 0.274354 0.558142 O\n0.539467 0.848201 0.163799 O\n0.460533 0.151799 0.836201 O\n0.151799 0.460533 0.836201 O\n0.848201 0.539467 0.163799 O\n",
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