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{
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{
"id": "mp-569220",
"created_at": "2022-09-04T14:44:23.679857Z",
"structure_string": "Er4 Ru8\n1.0\n2.628155 -4.552098 0.000000\n2.628155 4.552098 0.000000\n0.000000 0.000000 8.900365\nEr Ru\n4 8\ndirect\n0.333333 0.666667 0.433058 Er\n0.666667 0.333333 0.566942 Er\n0.666667 0.333333 0.933058 Er\n0.333333 0.666667 0.066942 Er\n0.170918 0.341836 0.750000 Ru\n0.170918 0.829082 0.750000 Ru\n0.341836 0.170918 0.250000 Ru\n0.829082 0.658164 0.250000 Ru\n0.658164 0.829082 0.750000 Ru\n0.000000 0.000000 0.000000 Ru\n0.829082 0.170918 0.250000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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"elements": [
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{
"id": "mp-1208393",
"created_at": "2022-09-04T14:44:30.276070Z",
"structure_string": "Tb4 Tl4 Mo8 O32\n1.0\n5.158093 0.000000 0.000000\n0.000000 8.179908 0.000000\n0.000000 0.000000 18.807186\nTb Tl Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.006421 Tb\n0.000000 0.250000 0.993579 Tb\n0.500000 0.250000 0.493579 Tb\n0.500000 0.750000 0.506421 Tb\n0.000000 0.750000 0.769766 Tl\n0.000000 0.250000 0.230234 Tl\n0.500000 0.250000 0.730234 Tl\n0.500000 0.750000 0.269766 Tl\n0.022664 0.516286 0.399949 Mo\n0.977336 0.483714 0.600051 Mo\n0.477336 0.016286 0.100051 Mo\n0.977336 0.983714 0.399949 Mo\n0.522664 0.983714 0.899949 Mo\n0.022664 0.016286 0.600051 Mo\n0.522664 0.483714 0.100051 Mo\n0.477336 0.516286 0.899949 Mo\n0.100812 0.975415 0.312711 O\n0.899188 0.024585 0.687289 O\n0.399188 0.475415 0.187289 O\n0.899188 0.524585 0.312711 O\n0.600812 0.524585 0.812711 O\n0.100812 0.475415 0.687289 O\n0.600812 0.024585 0.187289 O\n0.399188 0.975415 0.812711 O\n0.270027 0.839997 0.098067 O\n0.729973 0.160003 0.901933 O\n0.229973 0.339997 0.401933 O\n0.729973 0.660003 0.098067 O\n0.770027 0.660003 0.598067 O\n0.270027 0.339997 0.901933 O\n0.770027 0.160003 0.401933 O\n0.229973 0.839997 0.598067 O\n0.248444 0.504627 0.035554 O\n0.751556 0.495373 0.964446 O\n0.251556 0.004627 0.464446 O\n0.751556 0.995373 0.035554 O\n0.748444 0.995373 0.535554 O\n0.248444 0.004627 0.964446 O\n0.748444 0.495373 0.464446 O\n0.251556 0.504627 0.535554 O\n0.241832 0.688862 0.409402 O\n0.758168 0.311138 0.590598 O\n0.258168 0.188862 0.090598 O\n0.758168 0.811138 0.409402 O\n0.741832 0.811138 0.909402 O\n0.241832 0.188862 0.590598 O\n0.741832 0.311138 0.090598 O\n0.258168 0.688862 0.909402 O\n",
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"elements": [
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"Mo",
"O"
],
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"density": 5.718541447212659,
"density_atomic": 0.060489477113212904,
"volume": 793.5264494047876,
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"formula_full": "Tb4 Tl4 Mo8 O32",
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"energy": -387.26770403,
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"spacegroup": 60
},
{
"id": "mp-757454",
"created_at": "2022-09-04T14:45:53.691766Z",
"structure_string": "Mn12 Pb2 O24\n1.0\n4.506856 6.915881 0.000000\n-4.506856 6.915881 0.000000\n0.000000 6.728407 7.054736\nMn Pb O\n12 2 24\ndirect\n0.670034 0.002394 0.815235 Mn\n0.186775 0.518676 0.479809 Mn\n0.854631 0.854631 0.473209 Mn\n0.813225 0.481324 0.520191 Mn\n0.329966 0.997606 0.184765 Mn\n0.997606 0.329966 0.184765 Mn\n0.333198 0.333198 0.818449 Mn\n0.002394 0.670034 0.815235 Mn\n0.518676 0.186775 0.479809 Mn\n0.481324 0.813225 0.520191 Mn\n0.145369 0.145369 0.526791 Mn\n0.666802 0.666802 0.181551 Mn\n0.270923 0.729077 0.000000 Pb\n0.729077 0.270923 0.000000 Pb\n0.705253 0.705253 0.943903 O\n0.015805 0.673783 0.347349 O\n0.673783 0.015805 0.347349 O\n0.679595 0.013099 0.609778 O\n0.013099 0.679595 0.609778 O\n0.044080 0.044080 0.278068 O\n0.710768 0.377185 0.275769 O\n0.377185 0.710768 0.275769 O\n0.986901 0.320405 0.390222 O\n0.984195 0.326217 0.652651 O\n0.030924 0.372384 0.945028 O\n0.372384 0.030924 0.945028 O\n0.294747 0.294747 0.056097 O\n0.969076 0.627616 0.054972 O\n0.339853 0.339853 0.357628 O\n0.348061 0.348061 0.609562 O\n0.289232 0.622815 0.724231 O\n0.622815 0.289232 0.724231 O\n0.955920 0.955920 0.721932 O\n0.651939 0.651939 0.390438 O\n0.320405 0.986901 0.390222 O\n0.660147 0.660147 0.642372 O\n0.326217 0.984195 0.652651 O\n0.627616 0.969076 0.054972 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "Mn-O-Pb",
"density": 5.503868596724464,
"density_atomic": 0.08640753993075144,
"volume": 439.77643652919505,
"volume_molar": 6.9694621150263645,
"formula_full": "Mn12 Pb2 O24",
"formula_reduced": "Mn6PbO12",
"formula_anonymous": "AB6C12",
"energy": -306.58555422,
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"updated_at": "2021-11-28T01:37:15.010000Z",
"spacegroup": 12
},
{
"id": "mp-1245434",
"created_at": "2022-09-04T14:43:35.374619Z",
"structure_string": "Si14 Sn2 N20\n1.0\n6.851930 0.000000 -0.023206\n0.000000 6.829910 0.000000\n-2.672299 0.000000 9.377291\nSi Sn N\n14 2 20\ndirect\n0.537191 0.975617 0.825356 Si\n0.537191 0.024383 0.325356 Si\n0.355185 0.024941 0.017894 Si\n0.355185 0.975059 0.517894 Si\n0.110232 0.402134 0.075146 Si\n0.110232 0.597866 0.575146 Si\n0.662688 0.364057 0.992101 Si\n0.662688 0.635943 0.492101 Si\n0.845451 0.621364 0.809962 Si\n0.845451 0.378636 0.309962 Si\n0.296747 0.617468 0.883908 Si\n0.296747 0.382532 0.383908 Si\n0.484851 0.368911 0.688091 Si\n0.484851 0.631089 0.188091 Si\n0.985434 0.001859 0.666381 Sn\n0.985434 0.998141 0.166381 Sn\n0.737290 0.838244 0.823197 N\n0.737290 0.161756 0.323197 N\n0.558851 0.134570 0.971120 N\n0.558851 0.865430 0.471120 N\n0.313133 0.870288 0.864571 N\n0.313133 0.129712 0.364571 N\n0.160513 0.166331 0.035103 N\n0.160513 0.833669 0.535103 N\n0.288550 0.502159 0.725110 N\n0.288550 0.497841 0.225110 N\n0.440670 0.118451 0.671211 N\n0.440670 0.881549 0.171211 N\n0.887385 0.372058 0.133284 N\n0.887385 0.627942 0.633284 N\n0.077906 0.572994 0.936111 N\n0.077906 0.427006 0.436111 N\n0.701793 0.415429 0.826027 N\n0.701793 0.584571 0.326027 N\n0.498429 0.538905 0.024729 N\n0.498429 0.461095 0.524729 N\n",
"nsites": 36,
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"elements": [
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"Sn",
"N"
],
"chemical_system": "N-Si-Sn",
"density": 3.4495530188383743,
"density_atomic": 0.0821138794736911,
"volume": 438.4155301240423,
"volume_molar": 7.333888982713898,
"formula_full": "Si14 Sn2 N20",
"formula_reduced": "Si7SnN10",
"formula_anonymous": "AB7C10",
"energy": -290.44865885,
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"spacegroup": 7
},
{
"id": "mp-1228193",
"created_at": "2022-09-04T14:43:39.637253Z",
"structure_string": "Ba3 Sr1 Mo4 O16\n1.0\n5.636456 0.000000 0.000000\n2.818065 7.013248 0.000000\n2.817887 2.483329 10.321933\nBa Sr Mo O\n3 1 4 16\ndirect\n0.625701 0.437340 0.311120 Ba\n0.624302 0.937678 0.813874 Ba\n0.374971 0.562464 0.687646 Ba\n0.374866 0.062570 0.187506 Sr\n0.124050 0.688346 0.064954 Mo\n0.126130 0.186418 0.559979 Mo\n0.874936 0.309574 0.940508 Mo\n0.874864 0.815609 0.434526 Mo\n0.320939 0.448201 0.141308 O\n0.324584 0.953371 0.640800 O\n0.082213 0.689843 0.907927 O\n0.088786 0.184051 0.401679 O\n0.184661 0.255259 0.837552 O\n0.190472 0.766050 0.334037 O\n0.708937 0.134528 0.966010 O\n0.722869 0.633527 0.458868 O\n0.677010 0.544902 0.861162 O\n0.666187 0.046305 0.354750 O\n0.932473 0.305165 0.095853 O\n0.917319 0.814217 0.591813 O\n0.806240 0.750560 0.161888 O\n0.813255 0.243067 0.660824 O\n0.282422 0.865922 0.045526 O\n0.281812 0.365031 0.539889 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.6368221072959015,
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"volume": 408.02460532365376,
"volume_molar": 10.238256695010367,
"formula_full": "Ba3 Sr1 Mo4 O16",
"formula_reduced": "Ba3Sr(MoO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -193.63193740000003,
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"updated_at": "2021-11-28T01:36:12.921000Z",
"spacegroup": 1
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{
"id": "mp-1177918",
"created_at": "2022-09-04T14:48:27.203092Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.338220 0.000000 0.000000\n-0.117930 8.192715 0.000000\n-3.098328 -4.074032 7.197334\nLi Mn B O\n4 6 6 18\ndirect\n0.594193 0.018561 0.718042 Li\n0.402916 0.277371 0.296316 Li\n0.740724 0.699875 0.983644 Li\n0.250561 0.701249 0.982986 Li\n0.304645 0.625471 0.605238 Mn\n0.829836 0.665092 0.639802 Mn\n0.506880 0.369765 0.014553 Mn\n0.000086 0.346080 0.006859 Mn\n0.686828 0.000824 0.369263 Mn\n0.174719 0.000344 0.363483 Mn\n0.097883 0.344823 0.678417 B\n0.578887 0.339595 0.669790 B\n0.409652 0.665860 0.332837 B\n0.917425 0.660280 0.322346 B\n0.497043 0.993440 0.994250 B\n0.998247 0.990421 0.999101 B\n0.914246 0.060513 0.879303 O\n0.458243 0.090761 0.897868 O\n0.525422 0.146545 0.559762 O\n0.021833 0.159406 0.549199 O\n0.191759 0.410229 0.868378 O\n0.681839 0.422031 0.859976 O\n0.112154 0.106657 0.187668 O\n0.568792 0.090963 0.184420 O\n0.529344 0.450586 0.583281 O\n0.076942 0.480911 0.622524 O\n0.966473 0.795666 0.925174 O\n0.461213 0.797486 0.898843 O\n0.356834 0.473178 0.224650 O\n0.844951 0.469486 0.207137 O\n0.039870 0.731952 0.514235 O\n0.497700 0.745049 0.529503 O\n0.381990 0.783881 0.259175 O\n0.871707 0.785639 0.255647 O\n",
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"elements": [
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],
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"density": 3.155672890666988,
"density_atomic": 0.09097291339694898,
"volume": 373.73761848920054,
"volume_molar": 6.619707487791601,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -274.31100404,
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"updated_at": "2021-11-28T01:39:49.347000Z",
"spacegroup": 1
},
{
"id": "mp-849616",
"created_at": "2022-09-04T14:41:51.280568Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.305696 0.000000 0.000000\n-0.284325 8.262363 0.000000\n-2.992204 -4.008569 7.099389\nLi Mn B O\n4 6 6 18\ndirect\n0.369302 0.303227 0.280223 Li\n0.603841 0.981860 0.691360 Li\n0.078640 0.980052 0.691472 Li\n0.780956 0.720076 0.022423 Li\n0.189690 0.011551 0.371067 Mn\n0.669023 0.011578 0.330065 Mn\n0.015852 0.381869 0.994050 Mn\n0.521046 0.346627 0.006830 Mn\n0.806158 0.607736 0.628030 Mn\n0.326572 0.651321 0.686723 Mn\n0.488839 0.993815 0.986889 B\n0.990625 0.001650 0.989267 B\n0.067998 0.327581 0.666988 B\n0.592785 0.333658 0.667906 B\n0.430568 0.670576 0.341633 B\n0.924231 0.670878 0.343273 B\n0.134782 0.259172 0.795160 O\n0.658650 0.261161 0.789049 O\n0.004231 0.211916 0.480461 O\n0.496402 0.223679 0.475480 O\n0.536859 0.176899 0.122762 O\n0.051407 0.194402 0.081528 O\n0.071864 0.517777 0.742912 O\n0.632344 0.529149 0.748216 O\n0.487833 0.598952 0.467419 O\n0.969317 0.605872 0.471006 O\n0.347950 0.539912 0.152758 O\n0.860597 0.549108 0.150386 O\n0.388810 0.939108 0.794387 O\n0.884102 0.900374 0.791853 O\n0.456348 0.858816 0.408756 O\n0.939657 0.857105 0.403222 O\n0.537512 0.857240 0.036114 O\n0.035235 0.908924 0.090381 O\n",
"nsites": 34,
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"B",
"O"
],
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"density": 3.188603501611178,
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"volume": 369.87780710046655,
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"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -274.31060924,
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},
{
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