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{
"id": "mp-504158",
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"structure_string": "Li8 Mo2 P4 O18\n1.0\n3.518859 7.229698 0.000000\n-3.518859 7.229698 0.000000\n0.000000 0.024204 7.185209\nLi Mo P O\n8 2 4 18\ndirect\n0.899755 0.899755 0.240097 Li\n0.368787 0.368787 0.691014 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.631213 0.631213 0.308986 Li\n0.100245 0.100245 0.759903 Li\n0.768893 0.231107 0.000000 Li\n0.231107 0.768893 0.000000 Li\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.402871 0.402871 0.243403 P\n0.877701 0.877701 0.699393 P\n0.122299 0.122299 0.300607 P\n0.597129 0.597129 0.756597 P\n0.492854 0.492854 0.751754 O\n0.966386 0.966386 0.818091 O\n0.882641 0.882641 0.489427 O\n0.557495 0.194234 0.120419 O\n0.194234 0.557495 0.120419 O\n0.346680 0.346680 0.424289 O\n0.635416 0.004262 0.751069 O\n0.004262 0.635416 0.751069 O\n0.759583 0.759583 0.129787 O\n0.240417 0.240417 0.870213 O\n0.995738 0.364584 0.248931 O\n0.364584 0.995738 0.248931 O\n0.653320 0.653320 0.575711 O\n0.805766 0.442505 0.879581 O\n0.442505 0.805766 0.879581 O\n0.117359 0.117359 0.510573 O\n0.033614 0.033614 0.181909 O\n0.507146 0.507146 0.248246 O\n",
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"spacegroup": 12
},
{
"id": "mp-778347",
"created_at": "2022-09-04T14:40:13.230661Z",
"structure_string": "Li4 Fe4 F16\n1.0\n4.727480 0.000000 0.000000\n0.000000 5.675610 0.000000\n0.000000 0.000000 10.219010\nLi Fe F\n4 4 16\ndirect\n0.000000 0.824418 0.250000 Li\n0.000000 0.175582 0.750000 Li\n0.500000 0.324418 0.250000 Li\n0.500000 0.675582 0.750000 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.226330 0.233604 0.578055 F\n0.226330 0.766396 0.078055 F\n0.213289 0.485369 0.843323 F\n0.213289 0.514631 0.343323 F\n0.286711 0.014631 0.343323 F\n0.286711 0.985369 0.843323 F\n0.273670 0.266396 0.078055 F\n0.273670 0.733604 0.578055 F\n0.726330 0.266396 0.421945 F\n0.726330 0.733604 0.921945 F\n0.713289 0.985369 0.656677 F\n0.713289 0.014631 0.156677 F\n0.786711 0.514631 0.156677 F\n0.786711 0.485369 0.656677 F\n0.773670 0.766396 0.421945 F\n0.773670 0.233604 0.921945 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 3.3618914810615994,
"density_atomic": 0.08753065374942882,
"volume": 274.1896578163808,
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"formula_full": "Li4 Fe4 F16",
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"formula_anonymous": "ABC4",
"energy": -128.54460257,
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"updated_at": "2021-11-28T01:34:50Z",
"spacegroup": 60
},
{
"id": "mp-849746",
"created_at": "2022-09-04T14:43:17.067882Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n4.593677 7.837536 0.000000\n-4.593677 7.837536 0.000000\n0.000000 0.080072 10.471602\nLi Mn B O\n6 12 12 36\ndirect\n0.716468 0.697698 0.323710 Li\n0.697698 0.716468 0.823710 Li\n0.945846 0.963994 0.084021 Li\n0.963994 0.945846 0.584021 Li\n0.405168 0.364824 0.331019 Li\n0.364824 0.405168 0.831019 Li\n0.747057 0.334930 0.874829 Mn\n0.924834 0.329725 0.123375 Mn\n0.334930 0.747057 0.374829 Mn\n0.948638 0.597398 0.621061 Mn\n0.329725 0.924834 0.623375 Mn\n0.597398 0.948638 0.121061 Mn\n0.357070 0.069858 0.879446 Mn\n0.069858 0.357070 0.379446 Mn\n0.747013 0.044607 0.365874 Mn\n0.598185 0.298094 0.606997 Mn\n0.298094 0.598185 0.106997 Mn\n0.044607 0.747013 0.865874 Mn\n0.960996 0.250319 0.634040 B\n0.695109 0.412942 0.356593 B\n0.412942 0.695109 0.856593 B\n0.250319 0.960996 0.134040 B\n0.953469 0.622314 0.127154 B\n0.411924 0.041727 0.369776 B\n0.622314 0.953469 0.627154 B\n0.702145 0.062149 0.891515 B\n0.041727 0.411924 0.869776 B\n0.628542 0.258191 0.124528 B\n0.062149 0.702145 0.391515 B\n0.258191 0.628542 0.624528 B\n0.721352 0.325554 0.062644 O\n0.862095 0.338273 0.304145 O\n0.800485 0.315948 0.693101 O\n0.944836 0.351759 0.933638 O\n0.596246 0.581372 0.360270 O\n0.325554 0.721352 0.562644 O\n0.581372 0.596246 0.860270 O\n0.315948 0.800485 0.193101 O\n0.338273 0.862095 0.804145 O\n0.949350 0.571392 0.810206 O\n0.083056 0.066377 0.124345 O\n0.783277 0.706595 0.146212 O\n0.970944 0.619724 0.431465 O\n0.066377 0.083056 0.624345 O\n0.351759 0.944836 0.433638 O\n0.706595 0.783277 0.646212 O\n0.366486 0.001413 0.078011 O\n0.571392 0.949350 0.310206 O\n0.449795 0.046072 0.663211 O\n0.619724 0.970944 0.931465 O\n0.001413 0.366486 0.578011 O\n0.994751 0.872252 0.394528 O\n0.324540 0.210537 0.368199 O\n0.700042 0.038982 0.574425 O\n0.718150 0.086338 0.157694 O\n0.872252 0.994751 0.894528 O\n0.210537 0.324540 0.868199 O\n0.046072 0.449795 0.163211 O\n0.602434 0.230745 0.852037 O\n0.464439 0.356382 0.151763 O\n0.641452 0.303078 0.405735 O\n0.356382 0.464439 0.651763 O\n0.038982 0.700042 0.074425 O\n0.230745 0.602434 0.352037 O\n0.086338 0.718150 0.657694 O\n0.303078 0.641452 0.905735 O\n",
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"elements": [
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],
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"density": 3.097708726142506,
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"volume": 754.0204534865068,
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"formula_full": "Li6 Mn12 B12 O36",
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"updated_at": "2021-11-28T01:36:11.018000Z",
"spacegroup": 9
},
{
"id": "mp-779164",
"created_at": "2022-09-04T14:45:12.678059Z",
"structure_string": "Li4 Fe2 Ni3 Te3 O16\n1.0\n6.115848 0.000000 0.000000\n-2.982586 -5.378456 0.000000\n-0.150492 0.027086 -9.724789\nLi Fe Ni Te O\n4 2 3 3 16\ndirect\n0.337329 0.666719 0.123916 Li\n0.020281 0.980892 0.012764 Li\n0.004942 0.981694 0.492692 Li\n0.686450 0.334543 0.595953 Li\n0.316844 0.681767 0.491437 Fe\n0.626579 0.337731 0.028821 Fe\n0.176117 0.836381 0.785672 Ni\n0.825271 0.663440 0.284561 Ni\n0.335632 0.174251 0.287409 Ni\n0.664394 0.829227 0.784073 Te\n0.167765 0.340413 0.782657 Te\n0.826380 0.172928 0.285678 Te\n0.674668 0.864081 0.400806 O\n0.512939 0.536587 0.659381 O\n0.362741 0.687530 0.899294 O\n0.975790 0.975016 0.679688 O\n0.986162 0.011007 0.193243 O\n0.139019 0.324206 0.403611 O\n0.501158 0.963752 0.664559 O\n0.048537 0.527526 0.653616 O\n0.818644 0.130830 0.898436 O\n0.167094 0.838860 0.398389 O\n0.955835 0.459830 0.157853 O\n0.529956 0.037201 0.163326 O\n0.677058 0.329454 0.394410 O\n0.822872 0.679218 0.897970 O\n0.511020 0.483140 0.160829 O\n0.328822 0.152074 0.911115 O\n",
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],
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"volume": 319.88545278405354,
"volume_molar": 6.879982941935372,
"formula_full": "Li4 Fe2 Ni3 Te3 O16",
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},
{
"id": "mp-867628",
"created_at": "2022-09-04T14:41:13.625860Z",
"structure_string": "Y6 Cu11 O24\n1.0\n-6.331069 0.000000 0.000000\n-0.109391 -8.147923 0.000000\n1.471757 4.028712 9.080124\nY Cu O\n6 11 24\ndirect\n0.577523 0.209035 0.671553 Y\n0.422477 0.790965 0.328447 Y\n0.923820 0.535516 0.323519 Y\n0.753184 0.131569 0.999954 Y\n0.246816 0.868431 0.000046 Y\n0.076180 0.464484 0.676481 Y\n0.159626 0.175700 0.839725 Cu\n0.335268 0.829919 0.665865 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.327845 0.331477 0.166469 Cu\n0.836632 0.832634 0.663503 Cu\n0.163368 0.167366 0.336497 Cu\n0.672155 0.668523 0.833531 Cu\n0.500000 0.500000 0.500000 Cu\n0.664732 0.170081 0.334135 Cu\n0.840374 0.824300 0.160275 Cu\n0.314929 0.359713 0.824646 O\n0.298235 0.654562 0.087084 O\n0.965233 0.186408 0.681892 O\n0.034767 0.813592 0.318108 O\n0.701765 0.345438 0.912916 O\n0.294813 0.974197 0.556660 O\n0.705187 0.025803 0.443340 O\n0.685071 0.640287 0.175354 O\n0.036733 0.332678 0.118535 O\n0.010587 0.982508 0.842838 O\n0.302318 0.523020 0.344777 O\n0.606892 0.963062 0.744895 O\n0.063390 0.696793 0.582891 O\n0.360771 0.146074 0.986802 O\n0.662370 0.685470 0.485432 O\n0.624943 0.313392 0.222889 O\n0.989413 0.017492 0.157162 O\n0.963267 0.667322 0.881465 O\n0.375057 0.686608 0.777111 O\n0.936610 0.303207 0.417109 O\n0.639229 0.853926 0.013198 O\n0.697682 0.476980 0.655223 O\n0.393108 0.036938 0.255105 O\n0.337630 0.314530 0.514568 O\n",
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{
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"created_at": "2022-09-04T14:42:55.797681Z",
"structure_string": "Fe14 Cu7 P18 O72\n1.0\n9.891902 0.000000 0.000000\n2.178624 10.916078 0.000000\n3.919234 3.516490 11.743791\nFe Cu P O\n14 7 18 72\ndirect\n0.015689 0.533211 0.868011 Fe\n0.348934 0.199143 0.534730 Fe\n0.682297 0.866612 0.201042 Fe\n0.651066 0.800857 0.465270 Fe\n0.984311 0.466789 0.131989 Fe\n0.317703 0.133388 0.798958 Fe\n0.902285 0.377010 0.573133 Fe\n0.235501 0.043719 0.239721 Fe\n0.569242 0.710599 0.906331 Fe\n0.764499 0.956281 0.760279 Fe\n0.097715 0.622990 0.426867 Fe\n0.430758 0.289401 0.093669 Fe\n0.333361 0.666841 0.666441 Fe\n0.666639 0.333159 0.333559 Fe\n0.888999 0.307772 0.840931 Cu\n0.221034 0.974974 0.507069 Cu\n0.554274 0.641636 0.173729 Cu\n0.778966 0.025026 0.492931 Cu\n0.111001 0.692228 0.159069 Cu\n0.445726 0.358364 0.826271 Cu\n0.000000 0.000000 0.000000 Cu\n0.825996 0.578701 0.342488 P\n0.157291 0.242370 0.008986 P\n0.492459 0.911956 0.675874 P\n0.842709 0.757630 0.991014 P\n0.174004 0.421299 0.657512 P\n0.507541 0.088044 0.324126 P\n0.999934 0.771908 0.628972 P\n0.333223 0.438515 0.295749 P\n0.665852 0.105738 0.961965 P\n0.666777 0.561485 0.704251 P\n0.000066 0.228092 0.371028 P\n0.334148 0.894262 0.038035 P\n0.949492 0.902847 0.279050 P\n0.282578 0.569502 0.946288 P\n0.615904 0.236110 0.612934 P\n0.717422 0.430498 0.053712 P\n0.050508 0.097153 0.720950 P\n0.384096 0.763890 0.387066 P\n0.744651 0.715623 0.339564 O\n0.076870 0.380079 0.006625 O\n0.411330 0.049063 0.672752 O\n0.923130 0.619921 0.993375 O\n0.255349 0.284377 0.660436 O\n0.588670 0.950937 0.327248 O\n0.725408 0.484707 0.358466 O\n0.054850 0.149307 0.024604 O\n0.391440 0.818159 0.692350 O\n0.945150 0.850693 0.975396 O\n0.274592 0.515293 0.641534 O\n0.608560 0.181841 0.307650 O\n0.834432 0.902307 0.394458 O\n0.166933 0.569183 0.061144 O\n0.500397 0.236177 0.727633 O\n0.833067 0.430817 0.938856 O\n0.165568 0.097693 0.605542 O\n0.499603 0.763823 0.272367 O\n0.713676 0.337508 0.582821 O\n0.047224 0.004066 0.249594 O\n0.380394 0.670812 0.916412 O\n0.952776 0.995934 0.750406 O\n0.286324 0.662492 0.417179 O\n0.619606 0.329188 0.083588 O\n0.003003 0.719911 0.531807 O\n0.336419 0.386517 0.198410 O\n0.668991 0.053269 0.865023 O\n0.663581 0.613483 0.801590 O\n0.996997 0.280089 0.468193 O\n0.331009 0.946731 0.134977 O\n0.147715 0.817106 0.611604 O\n0.481160 0.483554 0.278326 O\n0.812014 0.153308 0.943914 O\n0.518840 0.516446 0.721674 O\n0.852285 0.182894 0.388396 O\n0.187986 0.846692 0.056086 O\n0.790805 0.452148 0.701571 O\n0.124189 0.118638 0.368337 O\n0.459365 0.785446 0.034919 O\n0.875811 0.881362 0.631663 O\n0.209195 0.547852 0.298429 O\n0.540635 0.214554 0.965081 O\n0.628560 0.566629 0.040247 O\n0.961528 0.233667 0.707099 O\n0.294717 0.899791 0.373584 O\n0.038472 0.766333 0.292901 O\n0.371440 0.433371 0.959753 O\n0.705283 0.100209 0.626416 O\n0.972068 0.668631 0.745103 O\n0.305691 0.335024 0.411776 O\n0.639538 0.002404 0.077960 O\n0.694309 0.664976 0.588224 O\n0.027932 0.331369 0.254897 O\n0.360462 0.997596 0.922040 O\n0.061173 0.407665 0.776438 O\n0.395220 0.073962 0.443055 O\n0.729654 0.741831 0.109644 O\n0.604780 0.926038 0.556945 O\n0.938827 0.592335 0.223562 O\n0.270346 0.258169 0.890356 O\n0.874954 0.926060 0.181809 O\n0.208095 0.592634 0.848833 O\n0.541627 0.259228 0.515330 O\n0.791905 0.407366 0.151167 O\n0.125046 0.073940 0.818191 O\n0.458373 0.740772 0.484670 O\n0.908273 0.541159 0.436682 O\n0.239677 0.206185 0.103226 O\n0.574942 0.874526 0.770047 O\n0.760323 0.793815 0.896774 O\n0.091727 0.458841 0.563318 O\n0.425058 0.125474 0.229953 O\n",
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"formula_full": "Fe14 Cu7 P18 O72",
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{
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