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{
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{
"id": "mp-1250398",
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"structure_string": "Cs6 Ca3 Al12 Si12 O48\n1.0\n12.497408 0.073823 -0.016035\n0.075103 12.363035 -0.057318\n-0.014196 -0.056799 12.273120\nCs Ca Al Si O\n6 3 12 12 48\ndirect\n0.021137 0.518461 0.509046 Cs\n0.458412 0.449061 0.087450 Cs\n0.531048 0.022157 0.486411 Cs\n0.294819 0.738458 0.261937 Cs\n0.607253 0.588460 0.840497 Cs\n0.896435 0.100214 0.101058 Cs\n0.779235 0.189171 0.809833 Ca\n0.774313 0.810529 0.197299 Ca\n0.832705 0.837984 0.814476 Ca\n0.013934 0.813523 0.369205 Al\n0.005367 0.632090 0.818407 Al\n0.187776 0.372116 0.995675 Al\n0.372208 0.816409 0.987532 Al\n0.623102 0.016008 0.189163 Al\n0.629479 0.187013 0.009240 Al\n0.629515 0.985563 0.815328 Al\n0.622855 0.811450 0.998773 Al\n0.823613 0.990447 0.370146 Al\n0.841723 0.011169 0.630924 Al\n0.828872 0.371603 0.982844 Al\n0.832617 0.634881 0.009025 Al\n0.006702 0.365348 0.177678 Si\n0.013193 0.194668 0.620653 Si\n0.013908 0.618236 0.195834 Si\n0.027353 0.825223 0.631280 Si\n0.197989 0.009165 0.616971 Si\n0.191106 0.621102 0.008682 Si\n0.188530 0.006615 0.363511 Si\n0.373494 0.011263 0.175838 Si\n0.377271 0.184291 0.988774 Si\n0.381660 0.998751 0.802008 Si\n0.000316 0.182203 0.365292 Si\n0.006043 0.378489 0.800824 Si\n0.002638 0.228540 0.491869 O\n0.996574 0.490229 0.228056 O\n0.029113 0.308126 0.686154 O\n0.030292 0.683587 0.310095 O\n0.984230 0.502465 0.760284 O\n0.025074 0.722092 0.710591 O\n0.110398 0.111656 0.344234 O\n0.118723 0.345058 0.116996 O\n0.105027 0.365285 0.881943 O\n0.128280 0.892654 0.345993 O\n0.114083 0.110824 0.637551 O\n0.124065 0.633005 0.126649 O\n0.109293 0.634805 0.909322 O\n0.139004 0.894458 0.639611 O\n0.238980 0.013489 0.489062 O\n0.247529 0.501337 0.009947 O\n0.297340 0.286262 0.981256 O\n0.302709 0.018763 0.694087 O\n0.280815 0.713472 0.014855 O\n0.288167 0.011503 0.279488 O\n0.349703 0.117298 0.100775 O\n0.366911 0.105463 0.881220 O\n0.357706 0.901534 0.105092 O\n0.352160 0.890034 0.866376 O\n0.489495 0.015838 0.236243 O\n0.497138 0.234865 0.998473 O\n0.498389 0.751569 0.989065 O\n0.503742 0.994769 0.751219 O\n0.663183 0.138889 0.136886 O\n0.655999 0.092666 0.903813 O\n0.650872 0.908481 0.097962 O\n0.662362 0.854784 0.865652 O\n0.745874 0.006940 0.734174 O\n0.720893 0.284788 0.962875 O\n0.721165 0.716066 0.039844 O\n0.706763 0.969338 0.295028 O\n0.787710 0.993621 0.505516 O\n0.790256 0.505299 0.982228 O\n0.897244 0.108967 0.339669 O\n0.905765 0.337160 0.098683 O\n0.896631 0.328131 0.856610 O\n0.898383 0.876591 0.318237 O\n0.901977 0.139194 0.662793 O\n0.908572 0.664887 0.130315 O\n0.889302 0.685458 0.886325 O\n0.929814 0.906373 0.675165 O\n0.999969 0.288022 0.287158 O\n0.006106 0.784445 0.508152 O\n",
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"elements": [
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],
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"density_atomic": 0.04271796048834526,
"volume": 1896.1579409227468,
"volume_molar": 14.097444473368574,
"formula_full": "Cs6 Ca3 Al12 Si12 O48",
"formula_reduced": "Cs2CaAl4(SiO4)4",
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"spacegroup": 1
},
{
"id": "mp-780234",
"created_at": "2022-09-04T14:40:13.852388Z",
"structure_string": "Hf16 N16 O8\n1.0\n-5.062051 5.056666 5.045806\n5.066919 -5.047977 5.041605\n5.027400 5.013115 -5.036926\nHf N O\n16 16 8\ndirect\n0.489088 0.989851 0.988749 Hf\n0.756387 0.292891 0.543767 Hf\n0.720789 0.471503 0.249171 Hf\n0.212435 0.954052 0.249561 Hf\n0.250252 0.214932 0.956004 Hf\n0.972069 0.265806 0.223671 Hf\n0.996615 0.509404 0.996437 Hf\n0.503449 0.509270 0.512811 Hf\n0.010223 0.998347 0.508359 Hf\n0.026164 0.740713 0.773730 Hf\n0.466021 0.250170 0.721989 Hf\n0.533982 0.748710 0.282712 Hf\n0.744222 0.778262 0.036297 Hf\n0.780880 0.031335 0.745253 Hf\n0.286375 0.537279 0.751384 Hf\n0.251410 0.714691 0.463757 Hf\n0.510712 0.238906 0.972085 N\n0.766510 0.536702 0.525603 N\n0.725852 0.255599 0.767637 N\n0.236181 0.967924 0.507704 N\n0.770979 0.727402 0.262363 N\n0.492435 0.768060 0.035873 N\n0.958247 0.732367 0.990862 N\n0.963268 0.506127 0.236002 N\n0.273697 0.739363 0.225235 N\n0.228222 0.450148 0.462608 N\n0.549013 0.533237 0.773040 N\n0.540500 0.773681 0.548731 N\n0.990212 0.958536 0.730996 N\n0.225016 0.273259 0.740870 N\n0.031558 0.484693 0.758162 N\n0.262018 0.777508 0.728151 N\n0.730572 0.996773 0.958534 O\n0.281943 0.014543 0.053633 O\n0.760170 0.034313 0.485207 O\n0.743892 0.218312 0.276285 O\n0.460819 0.224703 0.446067 O\n0.048770 0.269919 0.018875 O\n0.444090 0.466194 0.222129 O\n0.004966 0.044516 0.269694 O\n",
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"elements": [
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"formula_full": "Hf16 N16 O8",
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{
"id": "mp-1227202",
"created_at": "2022-09-04T14:40:13.902947Z",
"structure_string": "Ca1 Al4 Si8 O24\n1.0\n-5.220244 0.000000 0.000000\n-0.030273 -9.084089 0.000000\n2.575847 4.461564 14.886816\nCa Al Si O\n1 4 8 24\ndirect\n0.044325 0.044306 0.278017 Ca\n0.958907 0.615824 0.778551 Al\n0.456846 0.116273 0.778557 Al\n0.946453 0.287442 0.778878 Al\n0.444225 0.786974 0.778292 Al\n0.710794 0.368010 0.598408 Si\n0.211116 0.867765 0.598503 Si\n0.696559 0.039509 0.598414 Si\n0.196501 0.539684 0.598501 Si\n0.192165 0.535274 0.958768 Si\n0.692328 0.035558 0.958623 Si\n0.706594 0.363870 0.958867 Si\n0.207016 0.863450 0.958610 Si\n0.985870 0.985552 0.990861 O\n0.485782 0.485971 0.988899 O\n0.719060 0.109490 0.706732 O\n0.218962 0.608949 0.706997 O\n0.803291 0.414006 0.706821 O\n0.305193 0.914166 0.706918 O\n0.719466 0.181171 0.553676 O\n0.220357 0.681635 0.554813 O\n0.912929 0.449589 0.554094 O\n0.411103 0.951427 0.553987 O\n0.220934 0.221110 0.717630 O\n0.721283 0.720797 0.716883 O\n0.491492 0.952871 0.003359 O\n0.990806 0.452674 0.002635 O\n0.683880 0.221514 0.002757 O\n0.183344 0.722284 0.003274 O\n0.181988 0.182173 0.839591 O\n0.682265 0.682490 0.840255 O\n0.917875 0.918078 0.567720 O\n0.416541 0.416527 0.567547 O\n0.184201 0.794752 0.850355 O\n0.683974 0.293531 0.850327 O\n0.600289 0.988642 0.850281 O\n0.098487 0.489862 0.850300 O\n",
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],
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"volume": 705.9500997680561,
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"formula_full": "Ca1 Al4 Si8 O24",
"formula_reduced": "CaAl4(SiO3)8",
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"energy": -289.03693284,
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"spacegroup": 1
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{
"id": "mp-1333398",
"created_at": "2022-09-04T14:40:14.003790Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.446027 0.000000 0.000000\n-4.033952 7.991696 0.000000\n-0.112313 -4.560371 13.968896\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.255353 0.520146 0.331906 Li\n0.796021 0.717801 0.132672 Li\n0.295172 0.216418 0.632377 Li\n0.724773 0.390144 0.460327 Li\n0.225400 0.889029 0.961015 Li\n0.757471 0.018404 0.832975 Li\n0.242657 0.981822 0.167785 Li\n0.773697 0.108361 0.038332 Li\n0.275113 0.611372 0.539138 Li\n0.703027 0.781563 0.367823 Li\n0.204363 0.282032 0.868470 Li\n0.743485 0.480703 0.668082 Li\n0.977659 0.631324 0.325735 Mn\n0.221901 0.363779 0.073652 Mn\n0.281138 0.138252 0.424095 Mn\n0.721361 0.863482 0.575986 Mn\n0.478571 0.128377 0.825881 V\n0.781720 0.637834 0.927080 V\n0.521378 0.871722 0.173732 V\n0.024711 0.372214 0.675345 V\n0.085818 0.623894 0.124714 P\n0.022789 0.271896 0.478094 P\n0.519181 0.479600 0.268300 P\n0.022535 0.979579 0.770652 P\n0.587717 0.124978 0.625842 P\n0.521063 0.770978 0.978490 P\n0.481359 0.231742 0.020254 P\n0.416215 0.875896 0.375736 P\n0.971798 0.016564 0.229470 P\n0.477083 0.519473 0.730573 P\n0.979468 0.732943 0.521199 P\n0.916178 0.375042 0.875806 P\n0.258671 0.796700 0.103761 O\n0.067861 0.572133 0.231750 O\n0.614991 0.825166 0.077108 O\n0.117551 0.326374 0.576407 O\n0.473021 0.633990 0.266678 O\n0.091597 0.476963 0.096763 O\n0.183040 0.301274 0.431748 O\n0.713744 0.550996 0.249954 O\n0.220485 0.052345 0.754449 O\n0.499918 0.364946 0.371455 O\n0.387098 0.380600 0.194115 O\n0.762122 0.295901 0.605278 O\n0.927990 0.672124 0.061480 O\n0.430483 0.173281 0.565228 O\n0.100013 0.112382 0.303773 O\n0.572029 0.072056 0.734217 O\n0.929990 0.397181 0.413460 O\n0.427035 0.894958 0.916090 O\n0.991977 0.124651 0.126186 O\n0.615482 0.418050 0.002795 O\n0.114904 0.916939 0.505222 O\n0.979039 0.135265 0.768873 O\n0.323007 0.199702 0.068198 O\n0.407415 0.023233 0.402352 O\n0.594223 0.977688 0.598346 O\n0.681277 0.806107 0.931829 O\n0.015630 0.856878 0.232238 O\n0.885631 0.089647 0.493096 O\n0.387239 0.587526 0.992903 O\n0.999197 0.863033 0.873273 O\n0.575655 0.110205 0.083188 O\n0.071407 0.608272 0.584379 O\n0.430966 0.928144 0.267365 O\n0.895376 0.884028 0.695444 O\n0.578246 0.833398 0.436875 O\n0.074980 0.327890 0.939083 O\n0.247075 0.703097 0.397197 O\n0.606894 0.613567 0.806384 O\n0.495120 0.632613 0.628208 O\n0.775001 0.942437 0.247600 O\n0.279646 0.445732 0.748789 O\n0.820648 0.701789 0.569895 O\n0.906742 0.519920 0.901128 O\n0.522812 0.363719 0.733142 O\n0.879251 0.673667 0.424754 O\n0.385426 0.177050 0.922143 O\n0.933619 0.426390 0.768061 O\n0.742305 0.202635 0.895803 O\n",
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"V",
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],
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"density_atomic": 0.08484699826747603,
"volume": 942.8736623988027,
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"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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},
{
"id": "mp-1175061",
"created_at": "2022-09-04T14:40:14.019953Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.983731 0.000000 0.000000\n0.068471 5.070091 0.000000\n0.415846 0.579096 14.362160\nLi Mn Co O\n7 2 3 12\ndirect\n0.003897 0.339182 0.172147 Li\n0.509223 0.185432 0.334626 Li\n0.991913 0.996096 0.500584 Li\n0.497109 0.833073 0.665514 Li\n0.999068 0.667725 0.832204 Li\n0.495893 0.493619 0.996988 Li\n0.988300 0.650679 0.331709 Li\n0.004718 0.004901 0.000124 Mn\n0.507057 0.825701 0.173458 Mn\n0.496381 0.503181 0.493134 Co\n0.995843 0.337677 0.664059 Co\n0.496067 0.170302 0.830501 Co\n0.544653 0.145584 0.083304 O\n0.992550 0.976605 0.241500 O\n0.499057 0.797188 0.428204 O\n0.034262 0.645749 0.583244 O\n0.493788 0.482906 0.750337 O\n0.987583 0.319027 0.915302 O\n0.494366 0.517383 0.244229 O\n0.968685 0.338457 0.424239 O\n0.506732 0.199731 0.581264 O\n0.005169 0.020924 0.747482 O\n0.465277 0.852715 0.914952 O\n0.022409 0.696162 0.090894 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-25393",
"created_at": "2022-09-04T14:40:14.031401Z",
"structure_string": "Li8 Fe4 P4 O16 F4\n1.0\n5.092526 0.150592 1.711322\n-2.386298 10.124515 3.228801\n-0.016100 0.062463 7.534591\nLi Fe P O F\n8 4 4 16 4\ndirect\n0.842487 0.227431 0.118181 Li\n0.841819 0.727382 0.118467 Li\n0.484855 0.417164 0.862472 Li\n0.484470 0.917298 0.862625 Li\n0.510251 0.028757 0.478211 Li\n0.509935 0.528873 0.478593 Li\n0.228106 0.276065 0.705421 Li\n0.227598 0.775966 0.705972 Li\n0.991937 0.000615 0.017742 Fe\n0.007156 0.000468 0.503518 Fe\n0.992177 0.500845 0.017778 Fe\n0.007176 0.500792 0.503062 Fe\n0.340057 0.313111 0.260581 P\n0.339732 0.813138 0.260770 P\n0.655567 0.183291 0.768841 P\n0.655219 0.683365 0.768878 P\n0.720638 0.098851 0.632721 O\n0.720067 0.598737 0.633049 O\n0.277589 0.382370 0.417738 O\n0.277544 0.882319 0.418014 O\n0.672633 0.332021 0.656022 O\n0.672832 0.832103 0.655849 O\n0.855223 0.173153 0.881527 O\n0.854523 0.673118 0.881836 O\n0.148996 0.334352 0.141066 O\n0.148330 0.834244 0.141575 O\n0.629850 0.371614 0.098836 O\n0.629393 0.871663 0.098896 O\n0.324879 0.165467 0.368886 O\n0.324676 0.665472 0.368950 O\n0.358205 0.130255 0.908139 O\n0.357626 0.630723 0.907960 O\n0.179902 0.444748 0.746598 F\n0.180089 0.944670 0.746853 F\n0.846549 0.053956 0.273540 F\n0.846149 0.553971 0.273647 F\n",
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"formula_full": "Li8 Fe4 P4 O16 F4",
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"spacegroup": 1
},
{
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