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{
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{
"id": "mp-863423",
"created_at": "2022-09-04T14:42:20.150125Z",
"structure_string": "Sr2 Ga24 O38\n1.0\n2.937904 -5.088598 0.000000\n2.937904 5.088598 0.000000\n0.000000 0.000000 23.132975\nSr Ga O\n2 24 38\ndirect\n0.333333 0.666667 0.749231 Sr\n0.666667 0.333333 0.249231 Sr\n0.168998 0.831002 0.890999 Ga\n0.167688 0.832312 0.609756 Ga\n0.333333 0.666667 0.027439 Ga\n0.333333 0.666667 0.189439 Ga\n0.333333 0.666667 0.310086 Ga\n0.167688 0.335376 0.609756 Ga\n0.000000 0.000000 0.000301 Ga\n0.000000 0.000000 0.257190 Ga\n0.000000 0.000000 0.757190 Ga\n0.333333 0.666667 0.472959 Ga\n0.000000 0.000000 0.500301 Ga\n0.168998 0.337996 0.890999 Ga\n0.664624 0.832312 0.609756 Ga\n0.662004 0.831002 0.890999 Ga\n0.335376 0.167688 0.109756 Ga\n0.337996 0.168998 0.390999 Ga\n0.831002 0.662004 0.390999 Ga\n0.832312 0.664624 0.109756 Ga\n0.666667 0.333333 0.689439 Ga\n0.666667 0.333333 0.810086 Ga\n0.666667 0.333333 0.972959 Ga\n0.666667 0.333333 0.527439 Ga\n0.832312 0.167688 0.109756 Ga\n0.831002 0.168998 0.390999 Ga\n0.155750 0.844250 0.052198 O\n0.155164 0.844836 0.447195 O\n0.010001 0.505001 0.849871 O\n0.009492 0.504746 0.650341 O\n0.181944 0.818056 0.250559 O\n0.333333 0.666667 0.944888 O\n0.000000 0.000000 0.148807 O\n0.155750 0.311500 0.052198 O\n0.181944 0.363887 0.250559 O\n0.000000 0.000000 0.648807 O\n0.333333 0.666667 0.555180 O\n0.155164 0.310328 0.447195 O\n0.495254 0.990508 0.650341 O\n0.000000 0.000000 0.349679 O\n0.494999 0.989999 0.849871 O\n0.000000 0.000000 0.849679 O\n0.636113 0.818056 0.250559 O\n0.311500 0.155750 0.552198 O\n0.310328 0.155164 0.947195 O\n0.495254 0.504746 0.650341 O\n0.494999 0.505001 0.849871 O\n0.504746 0.495254 0.150341 O\n0.505001 0.494999 0.349871 O\n0.688500 0.844250 0.052198 O\n0.689672 0.844836 0.447195 O\n0.363887 0.181944 0.750559 O\n0.504746 0.009492 0.150341 O\n0.505001 0.010001 0.349871 O\n0.666667 0.333333 0.055180 O\n0.666667 0.333333 0.444888 O\n0.844836 0.689672 0.947195 O\n0.844250 0.688500 0.552198 O\n0.818056 0.636113 0.750559 O\n0.818056 0.181944 0.750559 O\n0.990508 0.495254 0.150341 O\n0.989999 0.494999 0.349871 O\n0.844836 0.155164 0.947195 O\n0.844250 0.155750 0.552198 O\n",
"nsites": 64,
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"elements": [
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"spacegroup": 186
},
{
"id": "mp-1199378",
"created_at": "2022-09-04T14:42:20.144150Z",
"structure_string": "Rh4 N12 Cl24 O4\n1.0\n8.255442 0.000000 0.000000\n0.000000 13.901153 0.000000\n0.000000 0.000000 14.848663\nRh N Cl O\n4 12 24 4\ndirect\n0.250000 0.347516 0.508234 Rh\n0.250000 0.847516 0.991766 Rh\n0.750000 0.652484 0.491766 Rh\n0.750000 0.152484 0.008234 Rh\n0.250000 0.397076 0.002263 N\n0.250000 0.897076 0.497737 N\n0.750000 0.602924 0.997737 N\n0.750000 0.102924 0.502263 N\n0.250000 0.182641 0.209206 N\n0.250000 0.682641 0.290794 N\n0.750000 0.817359 0.790794 N\n0.750000 0.317359 0.709206 N\n0.250000 0.568158 0.752617 N\n0.250000 0.068158 0.747383 N\n0.750000 0.431842 0.247383 N\n0.750000 0.931842 0.252617 N\n0.250000 0.362559 0.899124 Cl\n0.250000 0.862559 0.600876 Cl\n0.750000 0.637441 0.100876 Cl\n0.750000 0.137441 0.399124 Cl\n0.250000 0.107141 0.290662 Cl\n0.250000 0.607141 0.209338 Cl\n0.750000 0.892859 0.709338 Cl\n0.750000 0.392859 0.790662 Cl\n0.472343 0.374521 0.584693 Cl\n0.027657 0.874521 0.915307 Cl\n0.972343 0.625479 0.415307 Cl\n0.527657 0.125479 0.084693 Cl\n0.527657 0.625479 0.415307 Cl\n0.972343 0.125479 0.084693 Cl\n0.027657 0.374521 0.584693 Cl\n0.472343 0.874521 0.915307 Cl\n0.420444 0.128635 0.715780 Cl\n0.079556 0.628635 0.784220 Cl\n0.920444 0.871365 0.284220 Cl\n0.579556 0.371365 0.215780 Cl\n0.579556 0.871365 0.284220 Cl\n0.920444 0.371365 0.215780 Cl\n0.079556 0.128635 0.715780 Cl\n0.420444 0.628635 0.784220 Cl\n0.250000 0.306619 0.400945 O\n0.250000 0.806619 0.099055 O\n0.750000 0.693381 0.599055 O\n0.750000 0.193381 0.900945 O\n",
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"density_atomic": 0.025821066242749168,
"volume": 1704.0349761836683,
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"formula_full": "Rh4 N12 Cl24 O4",
"formula_reduced": "RhN3Cl6O",
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"spacegroup": 62
},
{
"id": "mp-571414",
"created_at": "2022-09-04T14:42:20.182829Z",
"structure_string": "K1 Na1 B2 H8\n1.0\n2.351745 -4.073342 0.000000\n2.351745 4.073342 0.000000\n0.000000 0.000000 7.294431\nK Na B H\n1 1 2 8\ndirect\n0.000000 0.000000 0.158577 K\n0.333333 0.666667 0.689493 Na\n0.333333 0.666667 0.339605 B\n0.666667 0.333333 0.849186 B\n0.333333 0.666667 0.171165 H\n0.666667 0.333333 0.017061 H\n0.809091 0.618181 0.791846 H\n0.475900 0.951800 0.394445 H\n0.809091 0.190909 0.791846 H\n0.381819 0.190909 0.791846 H\n0.048200 0.524100 0.394445 H\n0.475900 0.524100 0.394445 H\n",
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"H"
],
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"density": 1.0904463272153786,
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"volume": 139.75344450992225,
"volume_molar": 7.013457621113341,
"formula_full": "K1 Na1 B2 H8",
"formula_reduced": "KNa(BH4)2",
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"energy": -48.53404537,
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},
{
"id": "mp-1041880",
"created_at": "2022-09-04T14:42:19.676029Z",
"structure_string": "Ca6 Cu6 W12 O42\n1.0\n9.151575 0.000000 0.000000\n0.000000 10.599224 0.000000\n0.000000 1.028944 11.103327\nCa Cu W O\n6 6 12 42\ndirect\n0.439340 0.845510 0.572167 Ca\n0.936817 0.500000 0.750000 Ca\n0.439340 0.154490 0.927833 Ca\n0.063183 0.500000 0.250000 Ca\n0.560660 0.154490 0.427833 Ca\n0.560660 0.845510 0.072167 Ca\n0.933488 0.191464 0.410643 Cu\n0.066512 0.808536 0.589357 Cu\n0.444367 0.500000 0.250000 Cu\n0.933488 0.808536 0.089357 Cu\n0.555633 0.500000 0.750000 Cu\n0.066512 0.191464 0.910643 Cu\n0.207885 0.826501 0.290860 W\n0.760841 0.845124 0.373766 W\n0.239159 0.845124 0.873766 W\n0.792115 0.826501 0.790860 W\n0.295064 0.518998 0.963209 W\n0.760841 0.154876 0.126234 W\n0.704936 0.518998 0.463209 W\n0.239159 0.154876 0.626234 W\n0.295064 0.481002 0.536791 W\n0.704936 0.481002 0.036791 W\n0.792115 0.173499 0.709140 W\n0.207885 0.173499 0.209140 W\n0.767400 0.798063 0.954998 O\n0.767959 0.156235 0.292042 O\n0.847650 0.000000 0.750000 O\n0.878395 0.492216 0.107474 O\n0.394144 0.060429 0.564138 O\n0.926616 0.722891 0.719229 O\n0.352289 0.688671 0.939024 O\n0.121605 0.492216 0.607474 O\n0.725310 0.524670 0.875278 O\n0.394144 0.939571 0.935862 O\n0.725310 0.475330 0.624722 O\n0.427564 0.421936 0.890715 O\n0.928060 0.135140 0.042349 O\n0.073384 0.722891 0.219229 O\n0.647711 0.311329 0.060976 O\n0.352289 0.311329 0.560976 O\n0.926616 0.277109 0.780771 O\n0.605856 0.939571 0.435862 O\n0.232600 0.798063 0.454998 O\n0.572436 0.578064 0.109285 O\n0.380109 0.195592 0.284260 O\n0.274690 0.475330 0.124722 O\n0.071940 0.135140 0.542349 O\n0.274690 0.524670 0.375278 O\n0.878395 0.507784 0.392526 O\n0.572436 0.421936 0.390715 O\n0.121605 0.507784 0.892526 O\n0.619891 0.195592 0.784260 O\n0.619891 0.804408 0.715740 O\n0.071940 0.864860 0.957651 O\n0.073384 0.277109 0.280771 O\n0.767400 0.201937 0.545002 O\n0.152350 0.000000 0.250000 O\n0.232041 0.156235 0.792042 O\n0.605856 0.060429 0.064138 O\n0.928060 0.864860 0.457651 O\n0.232600 0.201937 0.045002 O\n0.767959 0.843765 0.207958 O\n0.427564 0.578064 0.609285 O\n0.647711 0.688671 0.439024 O\n0.232041 0.843765 0.707958 O\n0.380109 0.804408 0.215740 O\n",
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"formula_full": "Ca6 Cu6 W12 O42",
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"spacegroup": 13
},
{
"id": "mp-1031221",
"created_at": "2022-09-04T14:42:20.208784Z",
"structure_string": "Ce1 Hf1 Mg6 O8\n1.0\n9.125022 0.000000 0.000000\n0.000000 4.549402 0.000000\n0.000000 0.000000 4.549402\nCe Hf Mg O\n1 1 6 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260342 -0.000000 0.500000 Mg\n0.739658 0.000000 0.500000 Mg\n0.260342 0.500000 -0.000000 Mg\n0.739658 0.500000 0.000000 Mg\n0.263985 -0.000000 0.000000 O\n0.736015 0.000000 -0.000000 O\n0.253021 0.500000 0.500000 O\n0.746979 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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],
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"density": 5.208881423652558,
"density_atomic": 0.08471833933452587,
"volume": 188.86111467342474,
"volume_molar": 7.1084263540866575,
"formula_full": "Ce1 Hf1 Mg6 O8",
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},
{
"id": "mp-777958",
"created_at": "2022-09-04T14:42:19.454203Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.012150 0.000000 0.000000\n-2.483938 4.368406 0.000000\n-0.204969 -0.218952 28.875492\nLi Mn Cr O\n24 5 7 36\ndirect\n0.334542 0.833474 0.333351 Li\n0.335444 0.835831 0.083305 Li\n0.325463 0.500952 0.166847 Li\n0.667546 0.166354 0.666684 Li\n0.669213 0.164350 0.416653 Li\n0.665955 0.165557 0.166764 Li\n0.661201 0.836736 0.500036 Li\n0.997222 0.497008 0.999855 Li\n0.004390 0.502102 0.750027 Li\n0.002312 0.502483 0.499967 Li\n0.334880 0.157593 0.000052 Li\n0.991288 0.169296 0.833575 Li\n0.330962 0.828626 0.833396 Li\n0.993638 0.173632 0.333190 Li\n0.670721 0.494182 0.333478 Li\n0.327661 0.508532 0.666402 Li\n0.004246 0.825189 0.666932 Li\n0.009368 0.834733 0.166572 Li\n0.665968 0.844077 0.999701 Li\n0.000725 0.496852 0.250006 Li\n0.335878 0.161191 0.499858 Li\n0.329666 0.829835 0.583329 Li\n0.676664 0.502638 0.833272 Li\n0.670252 0.166676 0.916653 Li\n0.332657 0.167004 0.250036 Mn\n0.665547 0.498931 0.583295 Mn\n0.000249 0.834412 0.916701 Mn\n0.999329 0.834218 0.416543 Mn\n0.667036 0.833680 0.750091 Mn\n0.668733 0.828206 0.249957 Cr\n0.996459 0.159972 0.583316 Cr\n0.668474 0.507671 0.083443 Cr\n0.339139 0.498084 0.916777 Cr\n0.338332 0.172470 0.750031 Cr\n0.004436 0.168375 0.083513 Cr\n0.336506 0.496438 0.416579 Cr\n0.359855 0.859573 0.212168 O\n0.641198 0.142372 0.287975 O\n0.696355 0.193985 0.545498 O\n0.336387 0.472823 0.045868 O\n0.353829 0.494608 0.287616 O\n0.974816 0.479370 0.621747 O\n0.332122 0.188838 0.120836 O\n0.022839 0.525119 0.878674 O\n0.672001 0.813366 0.378895 O\n0.691833 0.832685 0.620531 O\n0.691894 0.833074 0.120844 O\n0.639742 0.500551 0.212867 O\n0.306721 0.805254 0.954521 O\n0.665696 0.527366 0.453737 O\n0.998487 0.138303 0.712766 O\n0.005392 0.146743 0.212228 O\n0.020615 0.160946 0.954386 O\n0.019607 0.160764 0.454372 O\n0.972952 0.827489 0.545970 O\n0.974239 0.836404 0.045943 O\n0.999930 0.859339 0.787288 O\n0.999042 0.862125 0.287095 O\n0.335758 0.476683 0.545768 O\n0.687268 0.187349 0.044899 O\n0.360439 0.507708 0.787694 O\n0.304921 0.168605 0.879529 O\n0.305238 0.168064 0.379580 O\n0.332887 0.195903 0.620558 O\n0.971378 0.472252 0.121334 O\n0.671208 0.813316 0.879218 O\n0.025185 0.526371 0.378750 O\n0.637522 0.497567 0.712881 O\n0.667539 0.527202 0.953843 O\n0.308036 0.808185 0.454532 O\n0.358186 0.852628 0.711530 O\n0.636785 0.139708 0.787875 O\n",
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"volume": 632.2319619797049,
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"formula_full": "Li24 Mn5 Cr7 O36",
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