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{
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{
"id": "mp-1235272",
"created_at": "2022-09-04T14:40:26.269778Z",
"structure_string": "Li1 Nd4 Rh4 O12\n1.0\n5.723492 -0.168220 0.000000\n-0.189188 5.957510 0.000000\n0.000000 0.000000 7.746580\nLi Nd Rh O\n1 4 4 12\ndirect\n0.693055 0.087320 0.250000 Li\n0.483261 0.574374 0.750000 Nd\n0.034753 0.892723 0.250000 Nd\n0.023895 0.075128 0.750000 Nd\n0.495401 0.465098 0.250000 Nd\n0.496122 0.004629 0.510151 Rh\n0.992399 0.493366 0.504121 Rh\n0.992399 0.493366 0.995879 Rh\n0.496122 0.004629 0.989849 Rh\n0.819617 0.181776 0.449578 O\n0.305639 0.307765 0.555114 O\n0.690866 0.704357 0.052029 O\n0.178757 0.807852 0.946943 O\n0.178757 0.807852 0.553057 O\n0.690866 0.704357 0.447971 O\n0.305639 0.307765 0.944886 O\n0.819617 0.181776 0.050422 O\n0.390964 0.067900 0.250000 O\n0.866621 0.448240 0.750000 O\n0.112216 0.525300 0.250000 O\n0.620534 0.958176 0.750000 O\n",
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"volume": 263.8944955517711,
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"formula_full": "Li1 Nd4 Rh4 O12",
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"spacegroup": 6
},
{
"id": "mp-1101975",
"created_at": "2022-09-04T14:40:26.269131Z",
"structure_string": "W4 N8\n1.0\n5.018371 0.000000 0.000000\n0.000000 5.018371 0.000000\n0.000000 0.000000 5.018371\nW N\n4 8\ndirect\n0.500000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.149452 0.850548 0.350548 N\n0.850548 0.350548 0.149452 N\n0.350548 0.149452 0.850548 N\n0.649452 0.649452 0.649452 N\n0.850548 0.149452 0.649452 N\n0.149452 0.649452 0.850548 N\n0.649452 0.850548 0.149452 N\n0.350548 0.350548 0.350548 N\n",
"nsites": 12,
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"elements": [
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],
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"volume": 126.38289360471067,
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"formula_full": "W4 N8",
"formula_reduced": "WN2",
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"updated_at": "2021-11-28T01:35:05.922000Z",
"spacegroup": 205
},
{
"id": "mp-1174465",
"created_at": "2022-09-04T14:40:26.268688Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.020701 0.000000 0.000000\n-0.959132 9.646137 0.000000\n-0.880327 -4.463061 8.669521\nLi Mn Co O\n8 2 4 14\ndirect\n0.637331 0.776594 0.070675 Li\n0.936688 0.361154 0.216665 Li\n0.214874 0.927066 0.357254 Li\n0.500000 0.500000 0.500000 Li\n0.785126 0.072934 0.642746 Li\n0.063312 0.638846 0.783335 Li\n0.362669 0.223406 0.929325 Li\n0.000000 0.500000 0.000000 Li\n0.715765 0.926769 0.853294 Mn\n0.284235 0.073231 0.146706 Mn\n0.570212 0.638836 0.274780 Co\n0.859603 0.217330 0.433861 Co\n0.140397 0.782670 0.566139 Co\n0.429788 0.361164 0.725220 Co\n0.152074 0.865465 0.968269 O\n0.470993 0.448022 0.127577 O\n0.733779 0.015481 0.261578 O\n0.027537 0.585707 0.395018 O\n0.301489 0.162837 0.544860 O\n0.576880 0.722660 0.675619 O\n0.869100 0.290598 0.813132 O\n0.130900 0.709402 0.186868 O\n0.423120 0.277340 0.324381 O\n0.698511 0.837163 0.455140 O\n0.972463 0.414293 0.604982 O\n0.266221 0.984519 0.738422 O\n0.529007 0.551978 0.872423 O\n0.847926 0.134535 0.031731 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.109245684514331,
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"volume": 252.61333241542906,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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"spacegroup": 2
},
{
"id": "mp-1183610",
"created_at": "2022-09-04T14:40:26.265881Z",
"structure_string": "Ca2 Sm6\n1.0\n3.706349 -6.419585 0.000000\n3.706349 6.419585 0.000000\n0.000000 0.000000 5.938499\nCa Sm\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.164491 0.328982 0.250000 Sm\n0.671018 0.835509 0.250000 Sm\n0.164491 0.835509 0.250000 Sm\n0.835509 0.671018 0.750000 Sm\n0.328982 0.164491 0.750000 Sm\n0.835509 0.164491 0.750000 Sm\n",
"nsites": 8,
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"elements": [
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],
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"volume": 282.5920553947798,
"volume_molar": 21.272614190563516,
"formula_full": "Ca2 Sm6",
"formula_reduced": "CaSm3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:34:54.850000Z",
"spacegroup": 194
},
{
"id": "mp-684800",
"created_at": "2022-09-04T14:40:26.261417Z",
"structure_string": "Rh36 Se80\n1.0\n6.086575 -0.001825 -0.019842\n-0.001831 6.088181 -0.000525\n-0.198397 -0.005033 60.999778\nRh Se\n36 80\ndirect\n0.998872 0.004597 0.000105 Rh\n0.000000 0.000000 0.100000 Rh\n0.001128 0.995403 0.199895 Rh\n0.997484 0.000502 0.399943 Rh\n0.999909 0.000155 0.499937 Rh\n0.000000 0.000000 0.600000 Rh\n0.000091 0.999845 0.700063 Rh\n0.000251 0.499983 0.749985 Rh\n0.002516 0.999498 0.800057 Rh\n0.000586 0.496097 0.850059 Rh\n0.000949 0.504287 0.950078 Rh\n0.507644 0.497090 0.999933 Rh\n0.500922 0.000231 0.149905 Rh\n0.500000 0.500000 0.100000 Rh\n0.499078 0.999769 0.050095 Rh\n0.499710 0.500024 0.300015 Rh\n0.492356 0.502910 0.200067 Rh\n0.500995 0.499537 0.399888 Rh\n0.499926 0.499941 0.499990 Rh\n0.493253 0.996717 0.350060 Rh\n0.500000 0.500000 0.600000 Rh\n0.507235 0.003625 0.249762 Rh\n0.500233 0.000435 0.450034 Rh\n0.499942 0.000086 0.650019 Rh\n0.500058 0.999914 0.549981 Rh\n0.499767 0.999565 0.749966 Rh\n0.500074 0.500059 0.700010 Rh\n0.506747 0.003283 0.849940 Rh\n0.499005 0.500463 0.800112 Rh\n0.500290 0.499976 0.899985 Rh\n0.492765 0.996375 0.950238 Rh\n0.999051 0.495713 0.249922 Rh\n0.999414 0.503903 0.349941 Rh\n0.999749 0.500017 0.450015 Rh\n0.999859 0.499972 0.550001 Rh\n0.000141 0.500028 0.649999 Rh\n0.114888 0.617526 0.088631 Se\n0.116339 0.621903 0.187906 Se\n0.118813 0.615290 0.288428 Se\n0.121410 0.621252 0.387907 Se\n0.122741 0.623033 0.487809 Se\n0.117368 0.885063 0.038559 Se\n0.122485 0.622776 0.587827 Se\n0.117584 0.877403 0.337847 Se\n0.118471 0.886636 0.138429 Se\n0.122408 0.622712 0.687779 Se\n0.116400 0.885202 0.238700 Se\n0.120872 0.621642 0.787914 Se\n0.119017 0.614753 0.888428 Se\n0.116572 0.615247 0.988807 Se\n0.122548 0.877120 0.537805 Se\n0.122869 0.876759 0.437769 Se\n0.122360 0.877429 0.637820 Se\n0.117729 0.884323 0.838705 Se\n0.122078 0.877420 0.737840 Se\n0.116995 0.877550 0.937911 Se\n0.378867 0.120997 0.087969 Se\n0.387677 0.116342 0.288037 Se\n0.378355 0.120957 0.187623 Se\n0.377402 0.121246 0.387831 Se\n0.387708 0.383671 0.038172 Se\n0.377066 0.122444 0.487773 Se\n0.386821 0.384509 0.138167 Se\n0.377245 0.122264 0.587758 Se\n0.377255 0.122287 0.687741 Se\n0.378700 0.379635 0.237938 Se\n0.387344 0.116248 0.888091 Se\n0.377327 0.377718 0.337718 Se\n0.378225 0.121760 0.787741 Se\n0.378326 0.120815 0.988054 Se\n0.377678 0.377790 0.437785 Se\n0.377021 0.377571 0.537805 Se\n0.377293 0.377774 0.637755 Se\n0.377171 0.377669 0.737700 Se\n0.378166 0.379094 0.837961 Se\n0.376966 0.377735 0.937703 Se\n0.612292 0.616329 0.161828 Se\n0.613179 0.615491 0.061833 Se\n0.623034 0.622265 0.262297 Se\n0.621834 0.620906 0.362039 Se\n0.621645 0.879043 0.012377 Se\n0.622829 0.622331 0.462300 Se\n0.621133 0.879003 0.112031 Se\n0.622707 0.622226 0.562245 Se\n0.622979 0.622429 0.662195 Se\n0.621674 0.879185 0.211946 Se\n0.622322 0.622210 0.762215 Se\n0.622673 0.622282 0.862282 Se\n0.621775 0.878240 0.412259 Se\n0.622745 0.877713 0.512259 Se\n0.621300 0.620365 0.962062 Se\n0.612656 0.883752 0.311909 Se\n0.622755 0.877736 0.612242 Se\n0.622934 0.877556 0.712227 Se\n0.622598 0.878754 0.812169 Se\n0.612323 0.883658 0.911963 Se\n0.881529 0.113364 0.061571 Se\n0.882632 0.114937 0.161441 Se\n0.883005 0.122450 0.262089 Se\n0.882271 0.115677 0.361295 Se\n0.877922 0.122580 0.462160 Se\n0.877640 0.122571 0.562180 Se\n0.883661 0.378097 0.012094 Se\n0.885112 0.382474 0.111369 Se\n0.877452 0.122880 0.662195 Se\n0.877131 0.123241 0.762231 Se\n0.883428 0.384753 0.211193 Se\n0.880983 0.385247 0.311572 Se\n0.882416 0.122597 0.862153 Se\n0.883600 0.114798 0.961300 Se\n0.879128 0.378358 0.412086 Se\n0.877592 0.377288 0.512221 Se\n0.877515 0.377224 0.612173 Se\n0.877259 0.376967 0.712191 Se\n0.878590 0.378748 0.812093 Se\n0.881187 0.384710 0.911572 Se\n",
"nsites": 116,
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"elements": [
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],
"chemical_system": "Rh-Se",
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"volume": 2260.393973021415,
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"formula_full": "Rh36 Se80",
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"energy": -627.04232631,
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},
{
"id": "mp-977397",
"created_at": "2022-09-04T14:40:26.260694Z",
"structure_string": "Tb1 Cd1 Pd2\n1.0\n0.000000 3.405317 3.405317\n3.405317 0.000000 3.405317\n3.405317 3.405317 0.000000\nTb Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"elements": [
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],
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"formula_full": "Tb1 Cd1 Pd2",
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"energy": -18.82093406,
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},
{
"id": "mp-1233232",
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"structure_string": "Mg1 V6 O5 F19\n1.0\n5.457625 -0.034709 0.002258\n-0.030974 5.414881 0.006320\n-2.665472 0.028168 15.365012\nMg V O F\n1 6 5 19\ndirect\n0.819042 0.742496 0.150531 Mg\n0.042941 0.982188 0.986200 V\n0.146440 0.470960 0.347762 V\n0.266543 0.030072 0.666036 V\n0.540481 0.448232 0.980229 V\n0.669529 0.001950 0.348700 V\n0.768450 0.480912 0.665429 V\n0.022865 0.212018 0.648103 O\n0.522605 0.295919 0.645487 O\n0.709199 0.196142 0.975892 O\n0.296755 0.823508 0.005470 O\n0.910764 0.252390 0.337156 O\n0.199712 0.289962 0.977928 F\n0.130619 0.738718 0.692420 F\n0.012465 0.017704 0.106161 F\n0.277215 0.455859 0.461153 F\n0.396544 0.085198 0.776718 F\n0.071079 0.564753 0.222204 F\n0.298250 0.934152 0.560294 F\n0.439605 0.582880 0.875302 F\n0.404449 0.237816 0.318466 F\n0.420145 0.741682 0.343575 F\n0.632489 0.769897 0.688738 F\n0.566932 0.494840 0.105830 F\n0.687261 0.042727 0.460469 F\n0.887673 0.422244 0.776740 F\n0.651133 0.935318 0.225963 F\n0.815476 0.571220 0.560201 F\n0.947163 0.926596 0.875077 F\n0.824477 0.696246 0.008955 F\n0.931220 0.755399 0.367528 F\n",
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"formula_full": "Mg1 V6 O5 F19",
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},
{
"id": "mp-1197203",
"created_at": "2022-09-04T14:40:26.258227Z",
"structure_string": "Cd4 Ag8 Ge4 S16\n1.0\n6.687998 0.000000 0.000000\n0.000000 8.152969 0.000000\n0.000000 0.000000 13.955631\nCd Ag Ge S\n4 8 4 16\ndirect\n0.795116 0.013304 0.157786 Cd\n0.295116 0.986696 0.842214 Cd\n0.295116 0.513304 0.342214 Cd\n0.795116 0.486696 0.657786 Cd\n0.283563 0.261650 0.075449 Ag\n0.783563 0.738350 0.924551 Ag\n0.783563 0.761650 0.424551 Ag\n0.283563 0.238350 0.575449 Ag\n0.802166 0.500791 0.158952 Ag\n0.302166 0.499209 0.841048 Ag\n0.302166 0.000791 0.341048 Ag\n0.802166 0.999209 0.658952 Ag\n0.788541 0.240958 0.909251 Ge\n0.288541 0.759042 0.090749 Ge\n0.288541 0.740958 0.590749 Ge\n0.788541 0.259042 0.409251 Ge\n0.670745 0.258217 0.060211 S\n0.170745 0.741783 0.939789 S\n0.170745 0.758217 0.439789 S\n0.670745 0.241783 0.560211 S\n0.678975 0.011725 0.835672 S\n0.178975 0.988275 0.164328 S\n0.178975 0.511725 0.664328 S\n0.678975 0.488275 0.335672 S\n0.125448 0.244327 0.907432 S\n0.625448 0.755673 0.092568 S\n0.625448 0.744327 0.592568 S\n0.125448 0.255673 0.407432 S\n0.681336 0.471413 0.834753 S\n0.181336 0.528587 0.165247 S\n0.181336 0.971413 0.665247 S\n0.681336 0.028587 0.334753 S\n",
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"elements": [
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"Ge",
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],
"chemical_system": "Ag-Cd-Ge-S",
"density": 4.617876030338772,
"density_atomic": 0.04205218583671783,
"volume": 760.9592548708663,
"volume_molar": 14.320636704553351,
"formula_full": "Cd4 Ag8 Ge4 S16",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 33
},
{
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{
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"structure_string": "Ca12 Al14 O32\n1.0\n-6.050008 6.050008 6.050008\n6.050008 -6.050008 6.050008\n6.050008 6.050008 -6.050008\nCa Al O\n12 14 32\ndirect\n0.640493 0.250000 0.890493 Ca\n0.859507 0.750000 0.609507 Ca\n0.390493 0.750000 0.140493 Ca\n0.109507 0.250000 0.359507 Ca\n0.890493 0.640493 0.250000 Ca\n0.609507 0.859507 0.750000 Ca\n0.140493 0.390493 0.750000 Ca\n0.359507 0.109507 0.250000 Ca\n0.250000 0.890493 0.640493 Ca\n0.750000 0.609507 0.859507 Ca\n0.750000 0.140493 0.390493 Ca\n0.250000 0.359507 0.109507 Ca\n0.375000 0.250000 0.625000 Al\n0.125000 0.750000 0.875000 Al\n0.625000 0.375000 0.250000 Al\n0.875000 0.125000 0.750000 Al\n0.250000 0.625000 0.375000 Al\n0.750000 0.875000 0.125000 Al\n0.500000 0.000000 0.036496 Al\n0.036496 0.500000 0.000000 Al\n0.000000 0.036496 0.500000 Al\n0.463504 0.463504 0.463504 Al\n0.536496 0.500000 0.000000 Al\n0.500000 0.000000 0.536496 Al\n0.000000 0.536496 0.500000 Al\n0.963504 0.963504 0.963504 Al\n0.500000 0.000000 0.870687 O\n0.870687 0.500000 0.000000 O\n0.000000 0.870687 0.500000 O\n0.629313 0.629313 0.629313 O\n0.370687 0.500000 0.000000 O\n0.500000 0.000000 0.370687 O\n0.000000 0.370687 0.500000 O\n0.129313 0.129313 0.129313 O\n0.408053 0.093798 0.616892 O\n0.523094 0.406202 0.814254 O\n0.091947 0.708839 0.685746 O\n0.976906 0.791161 0.883108 O\n0.116892 0.593798 0.908053 O\n0.314254 0.906202 0.023094 O\n0.185746 0.208839 0.591947 O\n0.383108 0.291161 0.476906 O\n0.616892 0.408053 0.093798 O\n0.814254 0.523094 0.406202 O\n0.685746 0.091947 0.708839 O\n0.883108 0.976906 0.791161 O\n0.908053 0.116892 0.593798 O\n0.023094 0.314254 0.906202 O\n0.591947 0.185746 0.208839 O\n0.476906 0.383108 0.291161 O\n0.093798 0.616892 0.408053 O\n0.406202 0.814254 0.523094 O\n0.708839 0.685746 0.091947 O\n0.791161 0.883108 0.976906 O\n0.593798 0.908053 0.116892 O\n0.906202 0.023094 0.314254 O\n0.208839 0.591947 0.185746 O\n0.291161 0.476906 0.383108 O\n",
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"elements": [
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"density_atomic": 0.06547871613561582,
"volume": 885.7840138446464,
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"formula_full": "Ca12 Al14 O32",
"formula_reduced": "Ca6Al7O16",
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"updated_at": "2021-11-28T01:35:05.479000Z",
"spacegroup": 220
},
{
"id": "mp-1175325",
"created_at": "2022-09-04T14:40:26.246010Z",
"structure_string": "Li7 Mn5 O12\n1.0\n5.320360 -0.102930 0.018182\n-1.935580 7.334692 -1.468389\n0.019119 -0.023131 5.727712\nLi Mn O\n7 5 12\ndirect\n0.666659 0.666664 0.166670 Li\n0.494461 0.991546 0.753873 Li\n0.838933 0.341795 0.579471 Li\n0.116329 0.648030 0.402579 Li\n0.217020 0.685294 0.930767 Li\n0.510623 0.982502 0.248983 Li\n0.822663 0.350797 0.084360 Li\n0.992213 0.991928 0.003251 Mn\n0.341123 0.341406 0.330106 Mn\n0.666709 0.666658 0.666544 Mn\n0.328275 0.336199 0.834044 Mn\n0.005124 0.997230 0.499312 Mn\n0.094218 0.851302 0.712223 O\n0.239039 0.482026 0.621126 O\n0.374886 0.166408 0.541669 O\n0.958483 0.166938 0.791670 O\n0.738021 0.506582 0.387059 O\n0.595299 0.826711 0.946244 O\n0.096781 0.851178 0.219149 O\n0.236537 0.482161 0.114218 O\n0.415920 0.189511 0.040260 O\n0.917309 0.143799 0.293076 O\n0.680452 0.479740 0.855359 O\n0.652923 0.853596 0.477986 O\n",
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"formula_full": "Li7 Mn5 O12",
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{
"id": "mp-27308",
"created_at": "2022-09-04T14:40:26.245289Z",
"structure_string": "Sb4 Br4 F32\n1.0\n5.990391 0.000000 0.000000\n0.000000 10.242532 0.000000\n0.000000 0.000000 11.237241\nSb Br F\n4 4 32\ndirect\n0.882724 0.000000 0.250000 Sb\n0.117276 0.500000 0.250000 Sb\n0.117276 0.000000 0.750000 Sb\n0.882724 0.500000 0.750000 Sb\n0.500000 0.750000 0.050674 Br\n0.500000 0.250000 0.449326 Br\n0.500000 0.250000 0.949326 Br\n0.500000 0.750000 0.550674 Br\n0.098597 0.385984 0.816737 F\n0.098597 0.614016 0.683263 F\n0.901403 0.885984 0.683263 F\n0.901403 0.114016 0.816737 F\n0.901403 0.614016 0.183263 F\n0.901403 0.385984 0.316737 F\n0.098597 0.114016 0.316737 F\n0.098597 0.885984 0.183263 F\n0.636026 0.888689 0.188333 F\n0.636026 0.111311 0.311667 F\n0.363974 0.388689 0.311667 F\n0.363974 0.611311 0.188333 F\n0.363974 0.111311 0.811667 F\n0.363974 0.888689 0.688333 F\n0.636026 0.611311 0.688333 F\n0.636026 0.388689 0.811667 F\n0.617574 0.854945 0.942944 F\n0.617574 0.145055 0.557056 F\n0.382426 0.354945 0.557056 F\n0.382426 0.645055 0.942944 F\n0.382426 0.145055 0.057056 F\n0.382426 0.854945 0.442944 F\n0.617574 0.645055 0.442944 F\n0.617574 0.354945 0.057056 F\n0.862309 0.901807 0.392777 F\n0.862309 0.098193 0.107223 F\n0.137691 0.401807 0.107223 F\n0.137691 0.598193 0.392777 F\n0.137691 0.098193 0.607223 F\n0.137691 0.901807 0.892777 F\n0.862309 0.598193 0.892777 F\n0.862309 0.401807 0.607223 F\n",
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"formula_full": "Sb4 Br4 F32",
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]
}