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{
"id": "mp-698627",
"created_at": "2022-09-04T14:39:14.718219Z",
"structure_string": "Ti5 Fe11 O24\n1.0\n5.163776 0.000000 0.000000\n-2.520554 -4.920101 0.000000\n-2.425696 0.564220 -17.031740\nTi Fe O\n5 11 24\ndirect\n0.456068 0.024876 0.905211 Ti\n0.964238 0.288078 0.666838 Ti\n0.790129 0.095375 0.464673 Ti\n0.713593 0.156903 0.288637 Ti\n0.211277 0.397976 0.035620 Ti\n0.782402 0.609027 0.965597 Fe\n0.277006 0.850930 0.711979 Fe\n0.041559 0.226330 0.840613 Fe\n0.717371 0.650572 0.786094 Fe\n0.467075 0.520130 0.410029 Fe\n0.535884 0.476103 0.586909 Fe\n0.281441 0.354490 0.213475 Fe\n0.223862 0.900664 0.538151 Fe\n0.969670 0.775443 0.164162 Fe\n0.033560 0.732229 0.341352 Fe\n0.524266 0.969581 0.087618 Fe\n0.053346 0.853952 0.884100 O\n0.560155 0.917323 0.819302 O\n0.505846 0.778103 0.985258 O\n0.952468 0.478516 0.758307 O\n0.939850 0.297764 0.945958 O\n0.552425 0.127716 0.636268 O\n0.503361 0.381673 0.862403 O\n0.067537 0.194308 0.562763 O\n0.001420 0.017628 0.730093 O\n0.475549 0.737410 0.513611 O\n0.424113 0.549385 0.686933 O\n0.999778 0.339755 0.390851 O\n0.969733 0.634232 0.607507 O\n0.563984 0.423921 0.307433 O\n0.537569 0.245589 0.487958 O\n0.959312 0.003210 0.258158 O\n0.938456 0.830327 0.443373 O\n0.533092 0.612529 0.136448 O\n0.500636 0.908259 0.358893 O\n0.081926 0.685616 0.068728 O\n0.028799 0.515148 0.236566 O\n0.449628 0.233730 0.015893 O\n0.434185 0.061253 0.190083 O\n0.977432 0.143947 0.106155 O\n",
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"spacegroup": 1
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{
"id": "mp-1020612",
"created_at": "2022-09-04T14:39:14.728923Z",
"structure_string": "Sr4 Si2 S16 O56\n1.0\n13.173970 0.000000 0.000000\n0.000000 7.146587 0.000000\n0.000000 5.605814 12.411440\nSr Si S O\n4 2 16 56\ndirect\n0.635163 0.640682 0.159038 Sr\n0.864837 0.640682 0.659038 Sr\n0.364837 0.359318 0.840962 Sr\n0.135163 0.359318 0.340962 Sr\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.529227 0.181035 0.106943 S\n0.970773 0.181035 0.606943 S\n0.470773 0.818965 0.893057 S\n0.029227 0.818965 0.393057 S\n0.416649 0.258747 0.274556 S\n0.083351 0.258747 0.774556 S\n0.583351 0.741253 0.725444 S\n0.916649 0.741253 0.225444 S\n0.714986 0.123855 0.411851 S\n0.785014 0.123855 0.911851 S\n0.285014 0.876145 0.588149 S\n0.214986 0.876145 0.088149 S\n0.644785 0.724247 0.441800 S\n0.855215 0.724247 0.941800 S\n0.355215 0.275753 0.558200 S\n0.144785 0.275753 0.058200 S\n0.474599 0.078801 0.359563 O\n0.025401 0.078801 0.859563 O\n0.525401 0.921199 0.640437 O\n0.974599 0.921199 0.140437 O\n0.603772 0.307384 0.128880 O\n0.896228 0.307384 0.628880 O\n0.396228 0.692616 0.871120 O\n0.103772 0.692616 0.371120 O\n0.618400 0.135189 0.470300 O\n0.881600 0.135189 0.970300 O\n0.381600 0.864811 0.529700 O\n0.118400 0.864811 0.029700 O\n0.418600 0.201371 0.174649 O\n0.081400 0.201371 0.674649 O\n0.581400 0.798629 0.825351 O\n0.918600 0.798629 0.325351 O\n0.548500 0.962818 0.157167 O\n0.951500 0.962818 0.657167 O\n0.451500 0.037182 0.842833 O\n0.048500 0.037182 0.342833 O\n0.310488 0.250767 0.301108 O\n0.189512 0.250767 0.801108 O\n0.689512 0.749233 0.698892 O\n0.810488 0.749233 0.198892 O\n0.469080 0.449736 0.250793 O\n0.030920 0.449736 0.750793 O\n0.530920 0.550264 0.749207 O\n0.969080 0.550264 0.249207 O\n0.797149 0.041287 0.486092 O\n0.702851 0.041287 0.986092 O\n0.202851 0.958713 0.513908 O\n0.297149 0.958713 0.013908 O\n0.730245 0.309081 0.317239 O\n0.769755 0.309081 0.817239 O\n0.269755 0.690919 0.682761 O\n0.230245 0.690919 0.182761 O\n0.488875 0.260197 0.998919 O\n0.011125 0.260197 0.498919 O\n0.511125 0.739803 0.001081 O\n0.988875 0.739803 0.501081 O\n0.685843 0.954732 0.361828 O\n0.814157 0.954732 0.861828 O\n0.314157 0.045268 0.638172 O\n0.185843 0.045268 0.138172 O\n0.555796 0.770688 0.499993 O\n0.944204 0.770688 0.999993 O\n0.444204 0.229312 0.500007 O\n0.055796 0.229312 0.000007 O\n0.611714 0.640734 0.368316 O\n0.888286 0.640734 0.868316 O\n0.388286 0.359266 0.631684 O\n0.111714 0.359266 0.131684 O\n0.723422 0.619031 0.517579 O\n0.776578 0.619031 0.017579 O\n0.276578 0.380969 0.482421 O\n0.223422 0.380969 0.982421 O\n",
"nsites": 78,
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"elements": [
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"S",
"O"
],
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"density_atomic": 0.0667508922774875,
"volume": 1168.5237056569863,
"volume_molar": 9.021813124183565,
"formula_full": "Sr4 Si2 S16 O56",
"formula_reduced": "Sr2Si(S2O7)4",
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"energy": -524.78813362,
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"spacegroup": 14
},
{
"id": "mp-1174209",
"created_at": "2022-09-04T14:39:14.749522Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.075485 0.000000 0.000000\n0.000000 6.071366 0.000000\n0.000000 0.078757 8.088618\nLi Mn Co O\n4 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.248739 0.248999 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.751261 0.751001 Li\n0.500000 0.247300 0.750770 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.752700 0.249230 Mn\n0.000000 0.000000 0.000000 Co\n0.000000 0.508499 0.261688 O\n0.500000 0.762935 0.011536 O\n0.000000 0.004369 0.762894 O\n0.500000 0.257041 0.513312 O\n0.000000 0.491501 0.738312 O\n0.500000 0.742959 0.486688 O\n0.000000 0.995631 0.237106 O\n0.500000 0.237065 0.988464 O\n",
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"elements": [
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],
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"density": 4.172477443191495,
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"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
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},
{
"id": "mp-1103827",
"created_at": "2022-09-04T14:39:14.755527Z",
"structure_string": "Cu2 N4 F8\n1.0\n2.864266 -6.222863 0.000000\n2.864266 6.222863 0.000000\n0.000000 0.000000 5.730675\nCu N F\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.848805 0.151195 0.500000 N\n0.348805 0.651195 0.000000 N\n0.151195 0.848805 0.500000 N\n0.651195 0.348805 0.000000 N\n0.644972 0.355028 0.500000 F\n0.144972 0.855028 0.000000 F\n0.355028 0.644972 0.500000 F\n0.855028 0.144972 0.000000 F\n0.276087 0.276087 0.724132 F\n0.723913 0.723913 0.275868 F\n0.223913 0.223913 0.224132 F\n0.776087 0.776087 0.775868 F\n",
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"volume": 204.286356421508,
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},
{
"id": "mp-1042240",
"created_at": "2022-09-04T14:39:14.779160Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n1.700841 6.262987 0.000000\n-1.700841 6.262987 0.000000\n0.000000 5.458649 10.719056\nZn Sb O\n2 4 8\ndirect\n0.326541 0.324973 0.717472 Zn\n0.675027 0.673459 0.282528 Zn\n0.639067 0.646244 0.659285 Sb\n0.128143 0.103156 0.057060 Sb\n0.896844 0.871857 0.942940 Sb\n0.353756 0.360933 0.340715 Sb\n0.857873 0.869131 0.240159 O\n0.418700 0.445482 0.799575 O\n0.554518 0.581300 0.200425 O\n0.130869 0.142127 0.759841 O\n0.176921 0.185658 0.362374 O\n0.710134 0.744061 0.925436 O\n0.814342 0.823079 0.637626 O\n0.255939 0.289866 0.074564 O\n",
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{
"id": "mp-685442",
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"structure_string": "Tl18 Ag59 Se39\n1.0\n7.623758 -13.204736 0.000000\n7.623758 13.204736 0.000000\n0.000000 0.000000 14.033801\nTl Ag Se\n18 59 39\ndirect\n0.141339 0.684634 0.093066 Tl\n0.157432 0.704336 0.736880 Tl\n0.142489 0.681739 0.419697 Tl\n0.315366 0.456705 0.093066 Tl\n0.295664 0.453096 0.736880 Tl\n0.318261 0.460750 0.419697 Tl\n0.543295 0.858661 0.093066 Tl\n0.539250 0.857511 0.419697 Tl\n0.546904 0.842568 0.736880 Tl\n0.451629 0.134945 0.234564 Tl\n0.466812 0.151348 0.583637 Tl\n0.457221 0.141382 0.935283 Tl\n0.683316 0.548371 0.234564 Tl\n0.684536 0.533188 0.583637 Tl\n0.684162 0.542779 0.935283 Tl\n0.865055 0.316684 0.234564 Tl\n0.848652 0.315464 0.583637 Tl\n0.858618 0.315838 0.935283 Tl\n0.011025 0.889771 0.077152 Ag\n0.013186 0.851215 0.414778 Ag\n0.015075 0.835572 0.750189 Ag\n0.221619 0.868221 0.258849 Ag\n0.227997 0.869903 0.564040 Ag\n0.216724 0.855674 0.917937 Ag\n0.078840 0.431810 0.086105 Ag\n0.034339 0.424529 0.414477 Ag\n0.026588 0.456420 0.747842 Ag\n0.131779 0.353397 0.258849 Ag\n0.130097 0.358095 0.564040 Ag\n0.144326 0.361049 0.917937 Ag\n0.352969 0.921160 0.086105 Ag\n0.429832 0.973412 0.747842 Ag\n0.390189 0.965661 0.414477 Ag\n0.333333 0.666667 0.251586 Ag\n0.333333 0.666667 0.916691 Ag\n0.110229 0.121255 0.077152 Ag\n0.148785 0.161971 0.414778 Ag\n0.164428 0.179503 0.750189 Ag\n0.118985 0.009584 0.248757 Ag\n0.191594 0.051292 0.587712 Ag\n0.193366 0.038399 0.900569 Ag\n0.343314 0.217967 0.077783 Ag\n0.368058 0.216911 0.417498 Ag\n0.362352 0.193647 0.759372 Ag\n0.422969 0.350476 0.249139 Ag\n0.435714 0.411005 0.916293 Ag\n0.444294 0.392326 0.587979 Ag\n0.568190 0.647031 0.086105 Ag\n0.543580 0.570168 0.747842 Ag\n0.575471 0.609811 0.414477 Ag\n0.646603 0.778381 0.258849 Ag\n0.641905 0.772003 0.564040 Ag\n0.638951 0.783276 0.917937 Ag\n0.838029 0.986814 0.414778 Ag\n0.878745 0.988975 0.077152 Ag\n0.820497 0.984925 0.750189 Ag\n0.890599 0.881015 0.248757 Ag\n0.859698 0.808406 0.587712 Ag\n0.845034 0.806634 0.900569 Ag\n0.666667 0.333333 0.403362 Ag\n0.666667 0.333333 0.083168 Ag\n0.666667 0.333333 0.765923 Ag\n0.649524 0.072493 0.249139 Ag\n0.607674 0.051968 0.587979 Ag\n0.588995 0.024709 0.916293 Ag\n0.874653 0.656686 0.077783 Ag\n0.848854 0.631942 0.417498 Ag\n0.831294 0.637648 0.759372 Ag\n0.927507 0.577031 0.249139 Ag\n0.948032 0.555706 0.587979 Ag\n0.975291 0.564286 0.916293 Ag\n0.782033 0.125347 0.077783 Ag\n0.783089 0.151146 0.417498 Ag\n0.806353 0.168706 0.759372 Ag\n0.990416 0.109401 0.248757 Ag\n0.948708 0.140302 0.587712 Ag\n0.961601 0.154966 0.900569 Ag\n0.000000 0.000000 0.504518 Se\n0.000000 0.000000 0.920900 Se\n0.026223 0.785190 0.241448 Se\n0.030275 0.757108 0.580705 Se\n0.021862 0.758899 0.921443 Se\n0.138091 0.528926 0.251711 Se\n0.138193 0.528661 0.917181 Se\n0.123318 0.526061 0.577493 Se\n0.390835 0.861909 0.251711 Se\n0.402743 0.876682 0.577493 Se\n0.390468 0.861807 0.917181 Se\n0.000000 0.000000 0.712307 Se\n0.214810 0.241033 0.241448 Se\n0.242892 0.273167 0.580705 Se\n0.241101 0.262963 0.921443 Se\n0.471074 0.609165 0.251711 Se\n0.471339 0.609532 0.917181 Se\n0.473939 0.597257 0.577493 Se\n0.758967 0.973777 0.241448 Se\n0.726833 0.969725 0.580705 Se\n0.737037 0.978138 0.921443 Se\n0.249629 0.021409 0.082893 Se\n0.265953 0.000847 0.740941 Se\n0.250537 0.024536 0.405625 Se\n0.522343 0.383322 0.083723 Se\n0.530100 0.392517 0.411761 Se\n0.518204 0.371745 0.758214 Se\n0.774000 0.749463 0.405625 Se\n0.771780 0.750371 0.082893 Se\n0.734894 0.734047 0.740941 Se\n0.616678 0.139021 0.083723 Se\n0.607483 0.137583 0.411761 Se\n0.628255 0.146459 0.758214 Se\n0.860979 0.477657 0.083723 Se\n0.862417 0.469900 0.411761 Se\n0.853541 0.481796 0.758214 Se\n0.978591 0.228220 0.082893 Se\n0.999153 0.265106 0.740941 Se\n0.975464 0.226000 0.405625 Se\n",
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{
"id": "mp-865324",
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"structure_string": "Lu2 Cl6\n1.0\n4.991341 -8.645256 0.000000\n4.991341 8.645256 0.000000\n0.000000 0.000000 3.489083\nLu Cl\n2 6\ndirect\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.750000 Lu\n0.778953 0.221047 0.750000 Cl\n0.442095 0.221047 0.750000 Cl\n0.778953 0.557905 0.750000 Cl\n0.221047 0.778953 0.250000 Cl\n0.557905 0.778953 0.250000 Cl\n0.221047 0.442095 0.250000 Cl\n",
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