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{
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{
"id": "mp-19857",
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{
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{
"id": "mp-1198180",
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"structure_string": "Sb8 S16 O72\n1.0\n9.286824 0.000000 0.000000\n0.000000 11.080857 0.000000\n0.000000 0.000000 13.796186\nSb S O\n8 16 72\ndirect\n0.165086 0.261999 0.718049 Sb\n0.665086 0.738001 0.281951 Sb\n0.665086 0.261999 0.781951 Sb\n0.165086 0.738001 0.218049 Sb\n0.338337 0.983881 0.508208 Sb\n0.838337 0.016119 0.491792 Sb\n0.838337 0.983881 0.991792 Sb\n0.338337 0.016119 0.008208 Sb\n0.488864 0.989771 0.719329 S\n0.988864 0.010229 0.280671 S\n0.988864 0.989771 0.780671 S\n0.488864 0.010229 0.219329 S\n0.104121 0.225466 0.488118 S\n0.604121 0.774534 0.511882 S\n0.604121 0.225466 0.011882 S\n0.104121 0.774534 0.988118 S\n0.908337 0.470607 0.769373 S\n0.408337 0.529393 0.230627 S\n0.408337 0.470607 0.730627 S\n0.908337 0.529393 0.269373 S\n0.112681 0.760621 0.470184 S\n0.612681 0.239379 0.529816 S\n0.612681 0.760621 0.029816 S\n0.112681 0.239379 0.970184 S\n0.316012 0.477240 0.003818 O\n0.816012 0.522760 0.996182 O\n0.816012 0.477240 0.496182 O\n0.316012 0.522760 0.503818 O\n0.107778 0.732954 0.753793 O\n0.607778 0.267046 0.246207 O\n0.607778 0.732954 0.746207 O\n0.107778 0.267046 0.253793 O\n0.478445 0.097715 0.782929 O\n0.978445 0.902285 0.217071 O\n0.978445 0.097715 0.717071 O\n0.478445 0.902285 0.282929 O\n0.347654 0.992288 0.657345 O\n0.847654 0.007712 0.342655 O\n0.847654 0.992288 0.842655 O\n0.347654 0.007712 0.157345 O\n0.613885 0.989846 0.656379 O\n0.113885 0.010154 0.343621 O\n0.113885 0.989846 0.843621 O\n0.613885 0.010154 0.156379 O\n0.477205 0.880670 0.783305 O\n0.977205 0.119330 0.216695 O\n0.977205 0.880670 0.716695 O\n0.477205 0.119330 0.283305 O\n0.103328 0.320537 0.566530 O\n0.603328 0.679463 0.433470 O\n0.603328 0.320537 0.933470 O\n0.103328 0.679463 0.066530 O\n0.165963 0.113165 0.537424 O\n0.665963 0.886835 0.462576 O\n0.665963 0.113165 0.962576 O\n0.165963 0.886835 0.037424 O\n0.953001 0.197025 0.460574 O\n0.453001 0.802975 0.539426 O\n0.453001 0.197025 0.039426 O\n0.953001 0.802975 0.960574 O\n0.190331 0.266117 0.405245 O\n0.690331 0.733883 0.594755 O\n0.690331 0.266117 0.094755 O\n0.190331 0.733883 0.905245 O\n0.972297 0.340698 0.756231 O\n0.472297 0.659302 0.243769 O\n0.472297 0.340698 0.743769 O\n0.972297 0.659302 0.256231 O\n0.954309 0.520043 0.863907 O\n0.454309 0.479957 0.136093 O\n0.454309 0.520043 0.636093 O\n0.954309 0.479957 0.363907 O\n0.747750 0.441450 0.772546 O\n0.247750 0.558550 0.227454 O\n0.247750 0.441450 0.727454 O\n0.747750 0.558550 0.272546 O\n0.943970 0.547003 0.688325 O\n0.443970 0.452997 0.311675 O\n0.443970 0.547003 0.811675 O\n0.943970 0.452997 0.188325 O\n0.204273 0.756819 0.380618 O\n0.704273 0.243181 0.619382 O\n0.704273 0.756819 0.119382 O\n0.204273 0.243181 0.880618 O\n0.170002 0.866343 0.532767 O\n0.670002 0.133657 0.467233 O\n0.670002 0.866343 0.967233 O\n0.170002 0.133657 0.032767 O\n0.127721 0.646954 0.525603 O\n0.627721 0.353046 0.474397 O\n0.627721 0.646954 0.974397 O\n0.127721 0.353046 0.025603 O\n0.961249 0.788042 0.450588 O\n0.461249 0.211958 0.549412 O\n0.461249 0.788042 0.049412 O\n0.961249 0.211958 0.950588 O\n",
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"density": 3.086750449651522,
"density_atomic": 0.06761944888079771,
"volume": 1419.709885083989,
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"formula_full": "Sb8 S16 O72",
"formula_reduced": "SbS2O9",
"formula_anonymous": "AB2C9",
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"spacegroup": 29
},
{
"id": "mp-1220357",
"created_at": "2022-09-04T14:45:28.320692Z",
"structure_string": "Nb1 Re1 Mo1\n1.0\n0.000000 2.267261 6.780436\n1.596654 0.000000 6.780436\n1.596654 2.267261 0.000000\nNb Re Mo\n1 1 1\ndirect\n0.667849 0.667849 0.332151 Nb\n0.335704 0.335704 0.664296 Re\n0.996449 0.996449 0.003551 Mo\n",
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"volume": 49.090781701383214,
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"formula_full": "Nb1 Re1 Mo1",
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"updated_at": "2021-11-28T01:36:56.084000Z",
"spacegroup": 42
},
{
"id": "mp-1056860",
"created_at": "2022-09-04T14:45:28.321692Z",
"structure_string": "Na1 B1\n1.0\n0.000000 2.683869 2.683869\n2.683869 0.000000 2.683869\n2.683869 2.683869 0.000000\nNa B\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 B\n",
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},
{
"id": "mp-1253258",
"created_at": "2022-09-04T14:45:28.324450Z",
"structure_string": "Al6 Cu6 O18\n1.0\n2.824308 -4.891845 0.000000\n2.824308 4.891845 0.000000\n0.000000 0.000000 10.488773\nAl Cu O\n6 6 18\ndirect\n0.666667 0.333333 0.237412 Al\n0.333333 0.666667 0.737412 Al\n0.666667 0.333333 0.737412 Al\n0.333333 0.666667 0.237412 Al\n0.000000 0.000000 0.761126 Al\n0.000000 0.000000 0.261126 Al\n0.669680 0.000000 0.500354 Cu\n0.669680 0.669680 0.000354 Cu\n0.000000 0.330320 0.000354 Cu\n0.000000 0.669680 0.500354 Cu\n0.330320 0.330320 0.500354 Cu\n0.330320 0.000000 0.000354 Cu\n0.666667 0.333333 0.042961 O\n0.333333 0.666667 0.542961 O\n0.666667 0.333333 0.542961 O\n0.333333 0.666667 0.042961 O\n0.000000 0.000000 0.941740 O\n0.000000 0.000000 0.441740 O\n0.400825 0.000000 0.827295 O\n0.400825 0.400825 0.327295 O\n0.000000 0.599175 0.327295 O\n0.000000 0.400825 0.827295 O\n0.599175 0.599175 0.827295 O\n0.599175 0.000000 0.327295 O\n0.288548 0.000000 0.176148 O\n0.288548 0.288548 0.676148 O\n0.000000 0.711452 0.676148 O\n0.000000 0.288548 0.176148 O\n0.711452 0.711452 0.176148 O\n0.711452 0.000000 0.676148 O\n",
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{
"id": "mp-26225",
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"structure_string": "Li4 V4 P12 O36\n1.0\n8.511386 0.000000 0.000000\n0.000000 8.700208 0.000000\n0.000000 0.000000 8.782108\nLi V P O\n4 4 12 36\ndirect\n0.151282 0.865951 0.384533 Li\n0.348718 0.134049 0.884533 Li\n0.651282 0.634049 0.615467 Li\n0.848718 0.365951 0.115467 Li\n0.129544 0.144858 0.159828 V\n0.370456 0.855142 0.659828 V\n0.629544 0.355142 0.840172 V\n0.870456 0.644858 0.340172 V\n0.028784 0.679067 0.682160 P\n0.188256 0.521146 0.190500 P\n0.201938 0.192076 0.561369 P\n0.298062 0.807924 0.061369 P\n0.311744 0.478854 0.690500 P\n0.471216 0.320933 0.182160 P\n0.528784 0.820933 0.317840 P\n0.688256 0.978854 0.809500 P\n0.701938 0.307924 0.438631 P\n0.798062 0.692076 0.938631 P\n0.811744 0.021146 0.309500 P\n0.971216 0.179067 0.817840 P\n0.040505 0.225678 0.654316 O\n0.091346 0.388439 0.133734 O\n0.103564 0.127146 0.919019 O\n0.123283 0.615168 0.320444 O\n0.130995 0.806683 0.621696 O\n0.137972 0.536565 0.735257 O\n0.159866 0.139944 0.404390 O\n0.190562 0.906314 0.156571 O\n0.227236 0.635599 0.049806 O\n0.272764 0.364401 0.549806 O\n0.309438 0.093686 0.656571 O\n0.340134 0.860056 0.904390 O\n0.362028 0.463435 0.235257 O\n0.369005 0.193317 0.121696 O\n0.376717 0.384832 0.820444 O\n0.396436 0.872854 0.419019 O\n0.408654 0.611561 0.633734 O\n0.459495 0.774322 0.154316 O\n0.540505 0.274322 0.345684 O\n0.591346 0.111561 0.866266 O\n0.603564 0.372854 0.080981 O\n0.623283 0.884832 0.679556 O\n0.630995 0.693317 0.378304 O\n0.637972 0.963435 0.264743 O\n0.659866 0.360056 0.595610 O\n0.690562 0.593686 0.843429 O\n0.727236 0.864401 0.950194 O\n0.772764 0.135599 0.450194 O\n0.809438 0.406314 0.343429 O\n0.840134 0.639944 0.095610 O\n0.862028 0.036565 0.764743 O\n0.869005 0.306683 0.878304 O\n0.876717 0.115168 0.179556 O\n0.896436 0.627146 0.580981 O\n0.908654 0.888439 0.366266 O\n0.959495 0.725678 0.845684 O\n",
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"formula_full": "Li4 V4 P12 O36",
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"energy": -434.92386613,
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{
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"structure_string": "Li6 Fe6 F24\n1.0\n6.996054 0.000000 0.000000\n-1.646613 8.067361 0.000000\n-2.803304 -1.822331 9.128740\nLi Fe F\n6 6 24\ndirect\n0.006727 0.003607 0.265630 Li\n0.194378 0.604290 0.351549 Li\n0.478300 0.687024 0.861651 Li\n0.521700 0.312976 0.138349 Li\n0.805622 0.395710 0.648451 Li\n0.993273 0.996393 0.734370 Li\n0.021729 0.697273 0.985565 Fe\n0.232483 0.304088 0.572596 Fe\n0.467906 0.883050 0.214524 Fe\n0.532094 0.116950 0.785476 Fe\n0.767517 0.695912 0.427404 Fe\n0.978271 0.302727 0.014435 Fe\n0.054162 0.839281 0.856232 F\n0.041261 0.713701 0.434417 F\n0.046510 0.529976 0.135693 F\n0.159967 0.869316 0.171669 F\n0.256124 0.137835 0.745266 F\n0.351804 0.482840 0.736723 F\n0.479208 0.889961 0.783126 F\n0.184626 0.094743 0.449190 F\n0.265128 0.427574 0.428908 F\n0.449873 0.748990 0.356919 F\n0.352470 0.729044 0.027420 F\n0.244811 0.296988 0.026355 F\n0.755189 0.703012 0.973645 F\n0.647530 0.270956 0.972580 F\n0.550127 0.251010 0.643081 F\n0.734872 0.572426 0.571092 F\n0.815374 0.905257 0.550810 F\n0.520792 0.110039 0.216874 F\n0.648196 0.517160 0.263277 F\n0.743876 0.862165 0.254734 F\n0.840033 0.130684 0.828331 F\n0.953490 0.470024 0.864307 F\n0.958739 0.286299 0.565583 F\n0.945838 0.160719 0.143768 F\n",
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"formula_full": "Li6 Fe6 F24",
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{
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"structure_string": "Lu1 Fe2 Si2\n1.0\n-1.960283 1.960283 4.692861\n1.960283 -1.960283 4.692861\n1.960283 1.960283 -4.692861\nLu Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.367945 0.367945 0.000000 Si\n0.632055 0.632055 0.000000 Si\n",
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