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{
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{
"id": "mp-773911",
"created_at": "2022-09-04T14:44:21.887490Z",
"structure_string": "Ti4 Sn2 P6 O24\n1.0\n7.943031 -4.334248 0.000000\n7.943031 4.334248 0.000000\n5.577977 0.000000 7.124860\nTi Sn P O\n4 2 6 24\ndirect\n0.148630 0.148630 0.148630 Ti\n0.351370 0.351370 0.351370 Ti\n0.648630 0.648630 0.648630 Ti\n0.851370 0.851370 0.851370 Ti\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.461933 0.750000 0.038067 P\n0.750000 0.038067 0.461933 P\n0.038067 0.461933 0.750000 P\n0.961933 0.538067 0.250000 P\n0.250000 0.961933 0.538067 P\n0.538067 0.250000 0.961933 P\n0.505918 0.287239 0.126336 O\n0.126336 0.505918 0.287239 O\n0.278548 0.922697 0.061711 O\n0.287239 0.126336 0.505918 O\n0.626336 0.787239 0.005918 O\n0.438289 0.577303 0.221452 O\n0.922697 0.061711 0.278548 O\n0.577303 0.221452 0.438289 O\n0.994082 0.373664 0.212761 O\n0.221452 0.438289 0.577303 O\n0.938289 0.721452 0.077303 O\n0.212761 0.994082 0.373664 O\n0.787239 0.005918 0.626336 O\n0.061711 0.278548 0.922697 O\n0.778548 0.561711 0.422697 O\n0.005918 0.626336 0.787239 O\n0.422697 0.778548 0.561711 O\n0.077303 0.938289 0.721452 O\n0.561711 0.422697 0.778548 O\n0.373664 0.212761 0.994082 O\n0.712761 0.873664 0.494082 O\n0.721452 0.077303 0.938289 O\n0.873664 0.494082 0.712761 O\n0.494082 0.712761 0.873664 O\n",
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},
{
"id": "mp-774860",
"created_at": "2022-09-04T14:44:21.900265Z",
"structure_string": "Li4 Mn3 Cr2 Sn3 O16\n1.0\n3.087692 5.231312 0.000000\n-3.087692 5.231312 0.000000\n0.000000 0.036475 9.652742\nLi Mn Cr Sn O\n4 3 2 3 16\ndirect\n0.673563 0.673563 0.885833 Li\n0.988655 0.988655 0.991986 Li\n0.983685 0.983685 0.499956 Li\n0.332127 0.332127 0.397231 Li\n0.831050 0.831050 0.212737 Mn\n0.658995 0.172662 0.714549 Mn\n0.172662 0.658995 0.714549 Mn\n0.666538 0.666538 0.489956 Cr\n0.342446 0.342446 0.981672 Cr\n0.832183 0.338309 0.214381 Sn\n0.338309 0.832183 0.214381 Sn\n0.168267 0.168267 0.710842 Sn\n0.829493 0.318041 0.599313 O\n0.516455 0.516455 0.345460 O\n0.678019 0.678019 0.100385 O\n0.989569 0.989569 0.312970 O\n0.991106 0.991106 0.806647 O\n0.318041 0.829493 0.599313 O\n0.959042 0.516722 0.350528 O\n0.516722 0.959042 0.350528 O\n0.164451 0.164451 0.095533 O\n0.827896 0.827896 0.605583 O\n0.488270 0.047356 0.839905 O\n0.047356 0.488270 0.839905 O\n0.340395 0.340395 0.604428 O\n0.671807 0.170013 0.094692 O\n0.484846 0.484846 0.840065 O\n0.170013 0.671807 0.094692 O\n",
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"formula_full": "Li4 Mn3 Cr2 Sn3 O16",
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"spacegroup": 8
},
{
"id": "mp-1182450",
"created_at": "2022-09-04T14:44:21.914149Z",
"structure_string": "Ba2 S4 O16\n1.0\n3.385732 5.989030 0.000000\n-3.385732 5.989030 0.000000\n0.000000 4.188441 10.003328\nBa S O\n2 4 16\ndirect\n0.265316 0.734684 0.250000 Ba\n0.734684 0.265316 0.750000 Ba\n0.169350 0.407337 0.033330 S\n0.592663 0.830650 0.466670 S\n0.830650 0.592663 0.966670 S\n0.407337 0.169350 0.533330 S\n0.135526 0.520441 0.137044 O\n0.479559 0.864474 0.362956 O\n0.864474 0.479559 0.862956 O\n0.520441 0.135526 0.637044 O\n0.330105 0.447273 0.909686 O\n0.552727 0.669895 0.590314 O\n0.669895 0.552727 0.090314 O\n0.447273 0.330105 0.409686 O\n0.215871 0.164107 0.082412 O\n0.835893 0.784129 0.417588 O\n0.784129 0.835893 0.917588 O\n0.164107 0.215871 0.582412 O\n0.036164 0.912295 0.543355 O\n0.087705 0.963836 0.956645 O\n0.963836 0.087705 0.456645 O\n0.912295 0.036164 0.043355 O\n",
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"elements": [
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],
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"density": 2.697043390555698,
"density_atomic": 0.05422993816190526,
"volume": 405.67997577866083,
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"formula_full": "Ba2 S4 O16",
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},
{
"id": "mp-1223612",
"created_at": "2022-09-04T14:44:21.915185Z",
"structure_string": "Mg4 V12 Cu8 O42\n1.0\n-3.663590 -4.084509 1.339502\n-3.680147 4.107368 1.364440\n-7.416359 -0.069896 -28.099015\nMg V Cu O\n4 12 8 42\ndirect\n0.404459 0.252474 0.006778 Mg\n0.069500 0.918831 0.341141 Mg\n0.736194 0.585862 0.673881 Mg\n0.581604 0.429853 0.159603 Mg\n0.926867 0.474938 0.070011 V\n0.589111 0.141724 0.404087 V\n0.256232 0.808756 0.737107 V\n0.359249 0.905856 0.096600 V\n0.023626 0.567297 0.429808 V\n0.691091 0.234368 0.763141 V\n0.738353 0.192188 0.262451 V\n0.403280 0.860770 0.595327 V\n0.069729 0.527221 0.928841 V\n0.306343 0.762306 0.237601 V\n0.977754 0.426791 0.570498 V\n0.644102 0.092955 0.903669 V\n0.269048 0.128034 0.495799 Cu\n0.938360 0.792736 0.828992 Cu\n0.288290 0.436281 0.328651 Cu\n0.954689 0.103092 0.661871 Cu\n0.621067 0.768567 0.995070 Cu\n0.066373 0.212242 0.171878 Cu\n0.734208 0.871236 0.504514 Cu\n0.398866 0.539703 0.837879 Cu\n0.530031 0.718189 0.123723 O\n0.194852 0.374952 0.456913 O\n0.860621 0.041386 0.790438 O\n0.115491 0.304048 0.042583 O\n0.778400 0.969451 0.377261 O\n0.445544 0.636932 0.710183 O\n0.137645 0.954865 0.209656 O\n0.806331 0.619880 0.543575 O\n0.473402 0.286722 0.876690 O\n0.543770 0.360894 0.290178 O\n0.209570 0.029932 0.623093 O\n0.876465 0.696550 0.956717 O\n0.341482 0.164621 0.132898 O\n0.995829 0.820116 0.465447 O\n0.662165 0.486851 0.798885 O\n0.667738 0.492853 0.033458 O\n0.333652 0.160198 0.367032 O\n0.000181 0.826990 0.700018 O\n0.324573 0.512582 0.201857 O\n0.005261 0.176647 0.533931 O\n0.672120 0.843171 0.867154 O\n0.986665 0.173396 0.298316 O\n0.652744 0.841808 0.630895 O\n0.320118 0.509055 0.964190 O\n0.868544 0.351418 0.121982 O\n0.529919 0.025633 0.457955 O\n0.195908 0.689811 0.790442 O\n0.481855 0.965542 0.044211 O\n0.149854 0.632782 0.377798 O\n0.815980 0.299997 0.710998 O\n0.806524 0.312264 0.209303 O\n0.469459 0.974239 0.541064 O\n0.137662 0.643218 0.875150 O\n0.186918 0.694416 0.290639 O\n0.854401 0.359349 0.623339 O\n0.521187 0.025233 0.956562 O\n0.065648 0.767185 0.083337 O\n0.728210 0.431556 0.416214 O\n0.395271 0.098493 0.749567 O\n0.603105 0.896726 0.249899 O\n0.270029 0.564825 0.583964 O\n0.936483 0.231144 0.917289 O\n",
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],
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"density": 3.382322452873898,
"density_atomic": 0.07117211847061317,
"volume": 927.3294292518675,
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"formula_full": "Mg4 V12 Cu8 O42",
"formula_reduced": "Mg2V6Cu4O21",
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"energy": -494.64697615,
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"updated_at": "2021-11-28T01:36:22.371000Z",
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},
{
"id": "mp-126",
"created_at": "2022-09-04T14:44:21.944044Z",
"structure_string": "Pt1\n1.0\n0.000000 1.988385 1.988385\n1.988385 0.000000 1.988385\n1.988385 1.988385 0.000000\nPt\n1\ndirect\n0.000000 0.000000 0.000000 Pt\n",
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"formula_full": "Pt1",
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"spacegroup": 225
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{
"id": "mp-15793",
"created_at": "2022-09-04T14:44:21.979905Z",
"structure_string": "Li1 Tb1 Se2\n1.0\n6.614592 -2.043790 0.000000\n6.614592 2.043790 0.000000\n5.983098 0.000000 3.483166\nLi Tb Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.248733 0.248733 0.248733 Se\n0.751267 0.751267 0.751267 Se\n",
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{
"id": "mp-1218629",
"created_at": "2022-09-04T14:44:22.003953Z",
"structure_string": "Sr8 Sn1 Pb3 O16\n1.0\n6.026541 0.000000 0.000000\n0.000000 6.026541 0.000000\n0.000000 0.000000 12.717500\nSr Sn Pb O\n8 1 3 16\ndirect\n0.500000 0.000000 0.857540 Sr\n0.000000 0.500000 0.857540 Sr\n0.500000 0.000000 0.142460 Sr\n0.000000 0.500000 0.142460 Sr\n0.000000 0.000000 0.648436 Sr\n0.500000 0.500000 0.644981 Sr\n0.000000 0.000000 0.351564 Sr\n0.500000 0.500000 0.355019 Sr\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.836054 O\n0.500000 0.500000 0.831199 O\n0.000000 0.000000 0.163946 O\n0.500000 0.500000 0.168801 O\n0.500000 0.000000 0.671389 O\n0.000000 0.500000 0.671389 O\n0.500000 0.000000 0.328611 O\n0.000000 0.500000 0.328611 O\n0.243882 0.756118 0.000000 O\n0.756118 0.243882 0.000000 O\n0.243882 0.243882 0.000000 O\n0.756118 0.756118 0.000000 O\n0.250460 0.250460 0.500000 O\n0.749540 0.749540 0.500000 O\n0.250460 0.749540 0.500000 O\n0.749540 0.250460 0.500000 O\n",
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},
{
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"created_at": "2022-09-04T14:44:58.102457Z",
"structure_string": "Lu1 Si2 Rh2\n1.0\n-2.022280 2.022280 4.946056\n2.022280 -2.022280 4.946056\n2.022280 2.022280 -4.946056\nLu Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.620325 0.620325 0.000000 Si\n0.379675 0.379675 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
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{
"id": "mp-777567",
"created_at": "2022-09-04T14:44:21.914717Z",
"structure_string": "Li8 Fe8 F32\n1.0\n8.935905 0.000000 0.000000\n0.000000 8.982027 0.000000\n0.000000 0.000000 9.936984\nLi Fe F\n8 8 32\ndirect\n0.206639 0.142795 0.584518 Li\n0.706639 0.142795 0.915482 Li\n0.206639 0.357205 0.084518 Li\n0.706639 0.357205 0.415482 Li\n0.293361 0.642795 0.584518 Li\n0.793361 0.642795 0.915482 Li\n0.293361 0.857205 0.084518 Li\n0.793361 0.857205 0.415482 Li\n0.577921 0.063884 0.229521 Fe\n0.077921 0.063884 0.270479 Fe\n0.077921 0.436116 0.770479 Fe\n0.577921 0.436116 0.729521 Fe\n0.422079 0.563884 0.270479 Fe\n0.922079 0.563884 0.229521 Fe\n0.922079 0.936116 0.729521 Fe\n0.422079 0.936116 0.770479 Fe\n0.398895 0.037480 0.138979 F\n0.898895 0.037480 0.361021 F\n0.374613 0.121148 0.699828 F\n0.874613 0.121148 0.800172 F\n0.218892 0.120925 0.396149 F\n0.718892 0.120925 0.103851 F\n0.082030 0.194030 0.127002 F\n0.582030 0.194030 0.372998 F\n0.082030 0.305970 0.627002 F\n0.582030 0.305970 0.872998 F\n0.218892 0.379075 0.896149 F\n0.718892 0.379075 0.603851 F\n0.374613 0.378852 0.199828 F\n0.874613 0.378852 0.300172 F\n0.398895 0.462520 0.638979 F\n0.898895 0.462520 0.861021 F\n0.101105 0.537480 0.138979 F\n0.601105 0.537480 0.361021 F\n0.125387 0.621148 0.699828 F\n0.625387 0.621148 0.800172 F\n0.281108 0.620925 0.396149 F\n0.781108 0.620925 0.103851 F\n0.417970 0.694030 0.127002 F\n0.917970 0.694030 0.372998 F\n0.417970 0.805970 0.627002 F\n0.917970 0.805970 0.872998 F\n0.281108 0.879075 0.896149 F\n0.781108 0.879075 0.603851 F\n0.125387 0.878852 0.199828 F\n0.625387 0.878852 0.300172 F\n0.101105 0.962520 0.638979 F\n0.601105 0.962520 0.861021 F\n",
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{
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{
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"formula_full": "Mn4 P12 H40 C12 N4 O36",
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{
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"structure_string": "Mn2 Sn1 S4\n1.0\n3.676388 -5.207091 0.000000\n3.676388 5.207091 0.000000\n0.000000 0.000000 3.679597\nMn Sn S\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.247842 0.752158 0.000000 S\n0.752158 0.247842 0.000000 S\n0.249120 0.249120 0.500000 S\n0.750880 0.750880 0.500000 S\n",
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],
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"formula_full": "Mn2 Sn1 S4",
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}