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{
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{
"id": "mp-697170",
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"structure_string": "Mg4 H24 Br8 N8\n1.0\n6.012089 0.000000 0.000000\n0.000000 8.046786 0.000000\n0.000000 0.000000 12.006075\nMg H Br N\n4 24 8 8\ndirect\n0.501039 0.750000 0.499945 Mg\n0.001039 0.750000 0.000055 Mg\n0.498961 0.250000 0.500055 Mg\n0.998961 0.250000 0.999945 Mg\n0.291836 0.750000 0.704407 H\n0.791836 0.750000 0.795593 H\n0.708164 0.250000 0.295593 H\n0.208164 0.250000 0.204407 H\n0.135845 0.851115 0.615032 H\n0.635845 0.648885 0.884968 H\n0.864155 0.351115 0.384968 H\n0.364155 0.148885 0.115032 H\n0.864155 0.148885 0.384968 H\n0.364155 0.351115 0.115032 H\n0.135845 0.648885 0.615032 H\n0.635845 0.851115 0.884968 H\n0.913692 0.750000 0.398392 H\n0.413692 0.750000 0.101608 H\n0.086308 0.250000 0.601608 H\n0.586308 0.250000 0.898392 H\n0.739186 0.850622 0.318401 H\n0.239186 0.649378 0.181599 H\n0.260814 0.350622 0.681599 H\n0.760814 0.149378 0.818401 H\n0.260814 0.149378 0.681599 H\n0.760814 0.350622 0.818401 H\n0.739186 0.649378 0.318401 H\n0.239186 0.850622 0.181599 H\n0.221744 0.999168 0.886826 Br\n0.721744 0.500832 0.613174 Br\n0.778256 0.499168 0.113174 Br\n0.278256 0.000832 0.386826 Br\n0.778256 0.000832 0.113174 Br\n0.278256 0.499168 0.386826 Br\n0.221744 0.500832 0.886826 Br\n0.721744 0.999168 0.613174 Br\n0.239221 0.750000 0.622984 N\n0.739221 0.750000 0.877016 N\n0.760779 0.250000 0.377016 N\n0.260779 0.250000 0.122984 N\n0.751901 0.750000 0.370880 N\n0.251901 0.750000 0.129120 N\n0.248099 0.250000 0.629120 N\n0.748099 0.250000 0.870880 N\n",
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{
"id": "mp-1226003",
"created_at": "2022-09-04T14:46:27.021103Z",
"structure_string": "Co4 P4 S4\n1.0\n5.415596 0.000000 0.000000\n0.000000 5.415596 0.000000\n0.000000 0.000000 5.415596\nCo P S\n4 4 4\ndirect\n0.497878 0.502122 0.002122 Co\n0.502122 0.002122 0.497878 Co\n0.002122 0.497878 0.502122 Co\n0.997878 0.997878 0.997878 Co\n0.884732 0.115268 0.615268 P\n0.115268 0.615268 0.884732 P\n0.615268 0.884732 0.115268 P\n0.384732 0.384732 0.384732 P\n0.115548 0.884452 0.384452 S\n0.884452 0.384453 0.115548 S\n0.384452 0.115548 0.884452 S\n0.615548 0.615548 0.615548 S\n",
"nsites": 12,
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"formula_full": "Co4 P4 S4",
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{
"id": "mp-1112784",
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"structure_string": "Cs2 K1 Ce1 I6\n1.0\n0.000000 6.514126 6.514126\n6.514126 0.000000 6.514126\n6.514126 6.514126 0.000000\nCs K Ce I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ce\n0.760077 0.239923 0.239923 I\n0.239923 0.239923 0.760077 I\n0.239923 0.760077 0.760077 I\n0.239923 0.760077 0.239923 I\n0.760077 0.239923 0.760077 I\n0.760077 0.760077 0.239923 I\n",
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"formula_full": "Cs2 K1 Ce1 I6",
"formula_reduced": "Cs2KCeI6",
"formula_anonymous": "ABC2D6",
"energy": -34.99781297,
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{
"id": "mp-12553",
"created_at": "2022-09-04T14:46:58.923663Z",
"structure_string": "Pr2 Al6\n1.0\n3.266049 -5.656963 0.000000\n3.266049 5.656963 0.000000\n0.000000 0.000000 4.665239\nPr Al\n2 6\ndirect\n0.666667 0.333333 0.750000 Pr\n0.333333 0.666667 0.250000 Pr\n0.140214 0.280428 0.750000 Al\n0.859786 0.140214 0.250000 Al\n0.859786 0.719572 0.250000 Al\n0.140214 0.859786 0.750000 Al\n0.719572 0.859786 0.750000 Al\n0.280428 0.140214 0.250000 Al\n",
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"formula_full": "Pr2 Al6",
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{
"id": "mp-776069",
"created_at": "2022-09-04T14:46:26.886811Z",
"structure_string": "Ti3 Cr2 Fe1 P6 O24\n1.0\n7.493349 -4.335759 0.000000\n7.493349 4.335759 0.000000\n4.984616 0.000000 7.078325\nTi Cr Fe P O\n3 2 1 6 24\ndirect\n0.855321 0.855321 0.855321 Ti\n0.645195 0.645195 0.645195 Ti\n0.353456 0.353456 0.353456 Ti\n0.002973 0.002973 0.002973 Cr\n0.500578 0.500578 0.500578 Cr\n0.144681 0.144681 0.144681 Fe\n0.042513 0.748242 0.456940 P\n0.748242 0.456940 0.042513 P\n0.456940 0.042513 0.748242 P\n0.545149 0.955182 0.248073 P\n0.248073 0.545149 0.955182 P\n0.955182 0.248073 0.545149 P\n0.509227 0.880849 0.683003 O\n0.880849 0.683003 0.509227 O\n0.742471 0.942003 0.085678 O\n0.683003 0.509227 0.880849 O\n0.393561 0.982951 0.191169 O\n0.568599 0.763697 0.415683 O\n0.085678 0.742471 0.942003 O\n0.415683 0.568599 0.763697 O\n0.999130 0.807018 0.621807 O\n0.763697 0.415683 0.568599 O\n0.051168 0.906953 0.266107 O\n0.807018 0.621807 0.999130 O\n0.191169 0.393561 0.982951 O\n0.942003 0.085678 0.742471 O\n0.234333 0.581763 0.446206 O\n0.982951 0.191169 0.393561 O\n0.581763 0.446206 0.234333 O\n0.906953 0.266107 0.051168 O\n0.446206 0.234333 0.581763 O\n0.621807 0.999130 0.807018 O\n0.305920 0.500320 0.122077 O\n0.266107 0.051168 0.906953 O\n0.122077 0.305920 0.500320 O\n0.500320 0.122077 0.305920 O\n",
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"elements": [
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"formula_full": "Ti3 Cr2 Fe1 P6 O24",
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{
"id": "mp-1209669",
"created_at": "2022-09-04T14:46:26.918743Z",
"structure_string": "Rb8 C4 O18\n1.0\n6.865136 6.585082 0.000000\n-6.865136 6.585082 0.000000\n0.000000 4.612209 6.370559\nRb C O\n8 4 18\ndirect\n0.190079 0.809921 0.250000 Rb\n0.809921 0.190079 0.750000 Rb\n0.846589 0.153411 0.250000 Rb\n0.153411 0.846589 0.750000 Rb\n0.551037 0.745624 0.409846 Rb\n0.448963 0.254376 0.590154 Rb\n0.254376 0.448963 0.090154 Rb\n0.745624 0.551037 0.909846 Rb\n0.483647 0.152844 0.149599 C\n0.516353 0.847156 0.850401 C\n0.847156 0.516353 0.350401 C\n0.152844 0.483647 0.649599 C\n0.381582 0.027470 0.310162 O\n0.618418 0.972530 0.689838 O\n0.972530 0.618418 0.189838 O\n0.027470 0.381582 0.810162 O\n0.551057 0.783918 0.011117 O\n0.448943 0.216082 0.988883 O\n0.216082 0.448943 0.488883 O\n0.783918 0.551057 0.511117 O\n0.929893 0.954067 0.043138 O\n0.070107 0.045933 0.956862 O\n0.045933 0.070107 0.456862 O\n0.954067 0.929893 0.543138 O\n0.405828 0.594172 0.250000 O\n0.594172 0.405828 0.750000 O\n0.611537 0.215271 0.136914 O\n0.388463 0.784729 0.863086 O\n0.784729 0.388463 0.363086 O\n0.215271 0.611537 0.636914 O\n",
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"formula_full": "Rb8 C4 O18",
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{
"id": "mp-772787",
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"structure_string": "Gd4 P8 O26\n1.0\n3.571628 -8.890383 0.000000\n3.571628 8.890383 0.000000\n0.000000 0.000000 8.708832\nGd P O\n4 8 26\ndirect\n0.893983 0.600261 0.354086 Gd\n0.399739 0.106017 0.145914 Gd\n0.600261 0.893983 0.645914 Gd\n0.106017 0.399739 0.854086 Gd\n0.838706 0.721862 0.727961 P\n0.278138 0.161294 0.772039 P\n0.414845 0.096341 0.503669 P\n0.903659 0.585155 0.996331 P\n0.096341 0.414845 0.496331 P\n0.585155 0.903659 0.003669 P\n0.161294 0.278138 0.227961 P\n0.721862 0.838706 0.272039 P\n0.299842 0.256072 0.206499 O\n0.743928 0.700158 0.293501 O\n0.062030 0.937970 0.750000 O\n0.380194 0.210307 0.607872 O\n0.789693 0.619806 0.892128 O\n0.385274 0.157690 0.894821 O\n0.842310 0.614726 0.605179 O\n0.224858 0.934390 0.403658 O\n0.065610 0.775142 0.096342 O\n0.740219 0.419485 0.110467 O\n0.580515 0.259781 0.389533 O\n0.982217 0.529422 0.890868 O\n0.470578 0.017783 0.609132 O\n0.017783 0.470578 0.390868 O\n0.529422 0.982217 0.109132 O\n0.259781 0.580515 0.610467 O\n0.419485 0.740219 0.889533 O\n0.775142 0.065610 0.903658 O\n0.934390 0.224858 0.596342 O\n0.614726 0.842310 0.394821 O\n0.157690 0.385274 0.105179 O\n0.210307 0.380194 0.392128 O\n0.619806 0.789693 0.107872 O\n0.937970 0.062030 0.250000 O\n0.256072 0.299842 0.793501 O\n0.700158 0.743928 0.706499 O\n",
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{
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"structure_string": "Cs1 Mg14 Cr1\n1.0\n6.518260 -0.000000 0.000000\n-3.259130 5.644978 -0.000000\n0.000000 -0.000000 10.769749\nCs Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Cs\n0.172371 0.836185 0.125000 Mg\n0.161895 0.830947 0.625000 Mg\n0.663815 0.327629 0.125000 Mg\n0.669053 0.338105 0.625000 Mg\n0.663815 0.836185 0.125000 Mg\n0.669053 0.830947 0.625000 Mg\n0.336436 0.163564 0.397926 Mg\n0.336436 0.163564 0.852074 Mg\n0.336436 0.672873 0.397926 Mg\n0.336436 0.672873 0.852074 Mg\n0.827127 0.163564 0.397926 Mg\n0.827127 0.163564 0.852074 Mg\n0.833333 0.666667 0.368921 Mg\n0.833333 0.666667 0.881079 Mg\n0.166667 0.333333 0.625000 Cr\n",
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{
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"structure_string": "Sr1 Pr1 Mg1 Bi1 O6\n1.0\n-0.000000 -4.089552 -4.089552\n4.089552 -0.000000 -4.089552\n4.089552 -4.089552 0.000000\nSr Pr Mg Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Mg\n0.000000 -0.000000 0.000000 Bi\n0.746309 0.253691 0.253691 O\n0.253691 0.746309 0.746309 O\n0.746309 0.253691 0.746309 O\n0.253691 0.746309 0.253691 O\n0.746309 0.746309 0.253691 O\n0.253691 0.253691 0.746309 O\n",
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{
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"structure_string": "Li4 Mn4 O8\n1.0\n0.000000 0.001784 -5.147291\n0.000001 -5.215066 -0.001970\n-5.674995 0.000001 -0.000004\nLi Mn O\n4 4 8\ndirect\n0.000006 0.500021 0.250100 Li\n0.000004 0.500021 0.750111 Li\n0.499996 0.999989 0.999887 Li\n0.499996 0.999989 0.499900 Li\n0.500011 0.499999 0.749700 Mn\n0.000013 0.000010 0.000298 Mn\n0.499999 0.500008 0.249665 Mn\n0.000005 0.000001 0.500313 Mn\n0.287916 0.347990 0.998941 O\n0.287915 0.347991 0.498944 O\n0.212078 0.847977 0.251062 O\n0.212076 0.847978 0.751067 O\n0.712080 0.652015 0.998940 O\n0.712081 0.652014 0.498944 O\n0.787913 0.152048 0.251063 O\n0.787916 0.152047 0.751067 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.093248672822287,
"density_atomic": 0.10503061582607717,
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"formula_full": "Li4 Mn4 O8",
"formula_reduced": "LiMnO2",
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"updated_at": "2021-11-28T01:37:36.185000Z",
"spacegroup": 58
},
{
"id": "mp-1220953",
"created_at": "2022-09-04T14:46:27.040368Z",
"structure_string": "Nd3 Er1 Fe34\n1.0\n4.242032 2.457331 4.131462\n-4.242032 2.457331 4.131462\n0.000000 -9.801708 8.246497\nNd Er Fe\n3 1 34\ndirect\n0.657486 0.657486 0.830455 Nd\n0.342349 0.342349 0.172998 Nd\n0.341540 0.341540 0.670979 Nd\n0.657379 0.657379 0.329294 Er\n0.902531 0.902531 0.449982 Fe\n0.906032 0.906032 0.951170 Fe\n0.097906 0.097906 0.046540 Fe\n0.096587 0.096587 0.546873 Fe\n0.998912 0.998912 0.248601 Fe\n0.000132 0.000132 0.750335 Fe\n0.998056 0.501200 0.002008 Fe\n0.999668 0.501434 0.498184 Fe\n0.501434 0.999668 0.498184 Fe\n0.501200 0.998056 0.002008 Fe\n0.285654 0.711265 0.004404 Fe\n0.292461 0.708968 0.498285 Fe\n0.721479 0.989519 0.143013 Fe\n0.710207 0.000583 0.644501 Fe\n0.998170 0.288848 0.355188 Fe\n0.998041 0.290494 0.855629 Fe\n0.288848 0.998170 0.355188 Fe\n0.290494 0.998041 0.855629 Fe\n0.989519 0.721479 0.143013 Fe\n0.000583 0.710207 0.644501 Fe\n0.711265 0.285654 0.004404 Fe\n0.708968 0.292461 0.498285 Fe\n0.847711 0.342690 0.171871 Fe\n0.845642 0.341913 0.670636 Fe\n0.345269 0.345269 0.420696 Fe\n0.341165 0.341165 0.924723 Fe\n0.342690 0.847711 0.171871 Fe\n0.341913 0.845642 0.670636 Fe\n0.151879 0.659521 0.326562 Fe\n0.153647 0.656370 0.830973 Fe\n0.659878 0.659878 0.079698 Fe\n0.657414 0.657414 0.575145 Fe\n0.659521 0.151879 0.326562 Fe\n0.656370 0.153647 0.830973 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
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],
"chemical_system": "Er-Fe-Nd",
"density": 8.049072850749578,
"density_atomic": 0.07371631774874135,
"volume": 515.4896657958586,
"volume_molar": 8.169345599336891,
"formula_full": "Nd3 Er1 Fe34",
"formula_reduced": "Nd3ErFe34",
"formula_anonymous": "AB3C34",
"energy": -305.46812254,
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"updated_at": "2021-11-28T01:37:35.787000Z",
"spacegroup": 8
},
{
"id": "mp-1223507",
"created_at": "2022-09-04T14:46:26.901800Z",
"structure_string": "Li10 Cr2 Fe8 P20 O70\n1.0\n-4.616395 0.000789 1.604913\n-0.006356 0.002189 -7.014903\n0.011529 -41.041399 0.012823\nLi Cr Fe P O\n10 2 8 20 70\ndirect\n0.813235 0.815347 0.023116 Li\n0.813258 0.815954 0.223182 Li\n0.813256 0.815961 0.423183 Li\n0.813498 0.816017 0.623187 Li\n0.813458 0.815356 0.823121 Li\n0.186710 0.183981 0.123169 Li\n0.186684 0.183974 0.323183 Li\n0.186706 0.184005 0.523189 Li\n0.187870 0.185134 0.723184 Li\n0.187910 0.185105 0.923171 Li\n0.784486 0.771957 0.749758 Cr\n0.784520 0.771917 0.949745 Cr\n0.217584 0.232654 0.049695 Fe\n0.217697 0.232357 0.249761 Fe\n0.217666 0.232363 0.449759 Fe\n0.217799 0.233058 0.649901 Fe\n0.217624 0.233377 0.849844 Fe\n0.782428 0.767685 0.149762 Fe\n0.782378 0.767638 0.349759 Fe\n0.782389 0.767671 0.549775 Fe\n0.602804 0.980975 0.086154 P\n0.602688 0.980937 0.286167 P\n0.602682 0.980922 0.486174 P\n0.602122 0.979747 0.686145 P\n0.602219 0.979812 0.886122 P\n0.397300 0.019016 0.186164 P\n0.397293 0.019009 0.386167 P\n0.397219 0.019069 0.586196 P\n0.396924 0.018269 0.786141 P\n0.397013 0.018214 0.986104 P\n0.788684 0.414741 0.006175 P\n0.789550 0.414752 0.206440 P\n0.789535 0.414737 0.406443 P\n0.789470 0.414697 0.606451 P\n0.788589 0.414677 0.806189 P\n0.210499 0.585395 0.106434 P\n0.210418 0.585313 0.306431 P\n0.210443 0.585336 0.506437 P\n0.210841 0.586142 0.706798 P\n0.210896 0.586175 0.906790 P\n0.813013 0.018793 0.057322 O\n0.812788 0.018856 0.257355 O\n0.812801 0.018859 0.457354 O\n0.813387 0.018959 0.657427 O\n0.813561 0.018867 0.857395 O\n0.187024 0.980996 0.157344 O\n0.187033 0.980980 0.357346 O\n0.186993 0.980989 0.557370 O\n0.185737 0.980458 0.757353 O\n0.185761 0.980452 0.957332 O\n0.131948 0.383831 0.088194 O\n0.131808 0.383813 0.288214 O\n0.131818 0.383801 0.488215 O\n0.131453 0.384359 0.688481 O\n0.131557 0.384378 0.888461 O\n0.868081 0.616094 0.188233 O\n0.868081 0.616093 0.388233 O\n0.868066 0.616055 0.588246 O\n0.867674 0.615631 0.787965 O\n0.867698 0.615657 0.987954 O\n0.244460 0.006517 0.019077 O\n0.243385 0.007490 0.219067 O\n0.243372 0.007491 0.419067 O\n0.243502 0.007781 0.619109 O\n0.244552 0.006769 0.819115 O\n0.756696 0.992618 0.119055 O\n0.756662 0.992555 0.319077 O\n0.756673 0.992557 0.519078 O\n0.755978 0.990938 0.719128 O\n0.755994 0.990968 0.919108 O\n0.054520 0.357925 0.014738 O\n0.055539 0.358010 0.214805 O\n0.055534 0.358010 0.414806 O\n0.055425 0.357963 0.614848 O\n0.054381 0.357896 0.814779 O\n0.944412 0.641895 0.114786 O\n0.944392 0.641944 0.314789 O\n0.944398 0.641945 0.514795 O\n0.943839 0.642518 0.714836 O\n0.943856 0.642452 0.914829 O\n0.603263 0.419482 0.036153 O\n0.603745 0.419653 0.236333 O\n0.603751 0.419652 0.436333 O\n0.603568 0.419593 0.636342 O\n0.603048 0.419421 0.836162 O\n0.396331 0.580414 0.136322 O\n0.396319 0.580429 0.336327 O\n0.396353 0.580435 0.536330 O\n0.397819 0.580887 0.736565 O\n0.397790 0.580849 0.936557 O\n0.402473 0.748609 0.080413 O\n0.402394 0.748566 0.280418 O\n0.402396 0.748572 0.480420 O\n0.402246 0.748037 0.680427 O\n0.402307 0.748055 0.880422 O\n0.597393 0.251302 0.180416 O\n0.597398 0.251297 0.380417 O\n0.597476 0.251317 0.580418 O\n0.596361 0.250299 0.780265 O\n0.596296 0.250279 0.980263 O\n0.404314 0.110657 0.086030 O\n0.404210 0.110564 0.286077 O\n0.404216 0.110576 0.486077 O\n0.405371 0.110696 0.686186 O\n0.405459 0.110762 0.886143 O\n0.595795 0.889441 0.186084 O\n0.595802 0.889430 0.386086 O\n0.595732 0.889459 0.586104 O\n0.596056 0.888841 0.785939 O\n0.596120 0.888816 0.985921 O\n",
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"elements": [
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],
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"density": 2.9471561873481464,
"density_atomic": 0.08273879504044876,
"volume": 1329.485158035284,
"volume_molar": 7.278497054563022,
"formula_full": "Li10 Cr2 Fe8 P20 O70",
"formula_reduced": "Li5CrFe4(P2O7)5",
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"updated_at": "2021-11-28T01:37:36.353000Z",
"spacegroup": 1
}
]
}