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{
"id": "mp-764912",
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.479273 0.000000 0.037301\n0.000000 6.081369 0.000000\n0.047744 0.000000 14.333826\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.999268 0.499795 0.665328 Li\n0.996193 0.997727 0.000997 Li\n0.996193 0.502273 0.000997 Li\n0.998183 0.001047 0.333434 Li\n0.998183 0.498953 0.333434 Li\n0.999268 0.000205 0.665328 Li\n0.501974 0.999913 0.500142 Li\n0.501974 0.500087 0.500142 Li\n0.502049 0.999396 0.166365 Li\n0.502049 0.500604 0.166365 Li\n0.501746 0.999351 0.833241 Li\n0.501746 0.500649 0.833241 Li\n0.217990 0.750000 0.161504 Mn\n0.218166 0.750000 0.827357 Mn\n0.281699 0.250000 0.994809 Mn\n0.283939 0.250000 0.330139 Mn\n0.217784 0.750000 0.495580 Fe\n0.280014 0.250000 0.661607 Fe\n0.720822 0.750000 0.006412 Fe\n0.719456 0.750000 0.338798 Fe\n0.717662 0.750000 0.670045 Co\n0.782260 0.250000 0.838347 Co\n0.779769 0.250000 0.505224 Co\n0.778333 0.250000 0.169819 Co\n0.092926 0.250000 0.805306 P\n0.090156 0.250000 0.139294 P\n0.093271 0.250000 0.474326 P\n0.406368 0.750000 0.306033 P\n0.405210 0.750000 0.638591 P\n0.407105 0.750000 0.972053 P\n0.599281 0.250000 0.360551 P\n0.598491 0.250000 0.028215 P\n0.598405 0.250000 0.693479 P\n0.902235 0.750000 0.860001 P\n0.902645 0.750000 0.194418 P\n0.902503 0.750000 0.526673 P\n0.040189 0.750000 0.235092 O\n0.040188 0.750000 0.567076 O\n0.039316 0.750000 0.901367 O\n0.096996 0.250000 0.581261 O\n0.097810 0.250000 0.912267 O\n0.095699 0.250000 0.246709 O\n0.160017 0.047740 0.093894 O\n0.160017 0.452260 0.093894 O\n0.163666 0.046562 0.429774 O\n0.163666 0.453438 0.429774 O\n0.163671 0.049178 0.759060 O\n0.163671 0.450822 0.759060 O\n0.336029 0.546520 0.593796 O\n0.336029 0.953480 0.593796 O\n0.337907 0.546969 0.261040 O\n0.337907 0.953031 0.261040 O\n0.337419 0.547404 0.927365 O\n0.337419 0.952596 0.927365 O\n0.400548 0.750000 0.413805 O\n0.401634 0.750000 0.079465 O\n0.400261 0.750000 0.745620 O\n0.462372 0.250000 0.402395 O\n0.460584 0.250000 0.069262 O\n0.459865 0.250000 0.733355 O\n0.545003 0.750000 0.266088 O\n0.545001 0.750000 0.931845 O\n0.544044 0.750000 0.598173 O\n0.603802 0.250000 0.253250 O\n0.603623 0.250000 0.920695 O\n0.603025 0.250000 0.585857 O\n0.667987 0.047001 0.073718 O\n0.668907 0.046529 0.405921 O\n0.667985 0.046147 0.738495 O\n0.667985 0.453853 0.738495 O\n0.667987 0.452999 0.073718 O\n0.668907 0.453471 0.405921 O\n0.832011 0.546669 0.905592 O\n0.832011 0.953331 0.905592 O\n0.833643 0.545487 0.239224 O\n0.832140 0.546928 0.572376 O\n0.833643 0.954513 0.239224 O\n0.832140 0.953072 0.572376 O\n0.899254 0.750000 0.752703 O\n0.900304 0.750000 0.419613 O\n0.900799 0.750000 0.086935 O\n0.954628 0.250000 0.765983 O\n0.951787 0.250000 0.098977 O\n0.955185 0.250000 0.434091 O\n",
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"chemical_system": "Co-Fe-Li-Mn-O-P",
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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"updated_at": "2021-11-28T01:35:15.051000Z",
"spacegroup": 6
},
{
"id": "mp-764969",
"created_at": "2022-09-04T14:46:20.375870Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.077848 0.000000 0.000000\n0.000000 10.437499 0.000000\n0.000000 0.001430 14.275628\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.249294 0.996170 0.332815 Li\n0.749253 0.996938 0.000253 Li\n0.250747 0.996938 0.000253 Li\n0.750671 0.999928 0.666536 Li\n0.249329 0.999928 0.666536 Li\n0.750706 0.996170 0.332815 Li\n0.749129 0.501077 0.499616 Li\n0.250871 0.501077 0.499616 Li\n0.751205 0.502535 0.833119 Li\n0.248795 0.502535 0.833119 Li\n0.751489 0.504363 0.167376 Li\n0.248511 0.504363 0.167376 Li\n0.000000 0.218010 0.839686 Mn\n0.000000 0.218451 0.173553 Mn\n0.500000 0.281319 0.339894 Mn\n0.500000 0.281657 0.006503 Mn\n0.000000 0.218476 0.507966 Fe\n0.500000 0.279758 0.672186 Fe\n0.000000 0.724213 0.995717 Fe\n0.000000 0.720007 0.660673 Fe\n0.000000 0.722937 0.327635 Co\n0.500000 0.777024 0.160622 Co\n0.500000 0.779882 0.494460 Co\n0.500000 0.777091 0.825606 Co\n0.500000 0.089366 0.194155 P\n0.500000 0.090574 0.860195 P\n0.500000 0.092179 0.526859 P\n0.000000 0.406658 0.692776 P\n0.000000 0.408579 0.362547 P\n0.000000 0.410647 0.027582 P\n0.500000 0.597195 0.638474 P\n0.500000 0.598739 0.971669 P\n0.500000 0.598230 0.306353 P\n0.000000 0.901715 0.139142 P\n0.000000 0.901671 0.805894 P\n0.000000 0.903575 0.473304 P\n0.000000 0.039173 0.763959 O\n0.000000 0.042145 0.432548 O\n0.000000 0.039422 0.098238 O\n0.500000 0.096228 0.419443 O\n0.500000 0.094577 0.086608 O\n0.500000 0.097120 0.752636 O\n0.702120 0.160674 0.905847 O\n0.297880 0.160674 0.905847 O\n0.701886 0.164231 0.572179 O\n0.298114 0.164231 0.572179 O\n0.702356 0.159696 0.239517 O\n0.297644 0.159696 0.239517 O\n0.202486 0.338293 0.408142 O\n0.797514 0.338293 0.408142 O\n0.203043 0.336487 0.737744 O\n0.796957 0.336487 0.737744 O\n0.201947 0.340155 0.072852 O\n0.798053 0.340155 0.072852 O\n0.000000 0.401902 0.585123 O\n0.000000 0.405117 0.920199 O\n0.000000 0.402659 0.254892 O\n0.500000 0.458843 0.598992 O\n0.500000 0.460516 0.930964 O\n0.500000 0.460266 0.264796 O\n0.000000 0.545695 0.733061 O\n0.000000 0.549578 0.067844 O\n0.000000 0.547825 0.401364 O\n0.500000 0.601376 0.746459 O\n0.500000 0.601433 0.079684 O\n0.500000 0.601551 0.414063 O\n0.703867 0.668476 0.926936 O\n0.703047 0.667605 0.592780 O\n0.704356 0.668633 0.261827 O\n0.295644 0.668633 0.261827 O\n0.296133 0.668476 0.926936 O\n0.296953 0.667605 0.592780 O\n0.203624 0.831278 0.094264 O\n0.796376 0.831278 0.094264 O\n0.203347 0.830883 0.761347 O\n0.203777 0.833221 0.428051 O\n0.796653 0.830883 0.761347 O\n0.796223 0.833221 0.428051 O\n0.000000 0.899042 0.247313 O\n0.000000 0.900353 0.581268 O\n0.000000 0.899816 0.913833 O\n0.500000 0.950501 0.233782 O\n0.500000 0.951669 0.899439 O\n0.500000 0.953947 0.567632 O\n",
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"elements": [
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"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.487188908250611,
"density_atomic": 0.09275509660826659,
"volume": 905.610614096581,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"energy": -632.3769199000001,
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"updated_at": "2021-11-28T01:37:18.830000Z",
"spacegroup": 6
},
{
"id": "mp-1177623",
"created_at": "2022-09-04T14:46:17.779483Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.078336 0.000000 0.000000\n0.000000 10.475899 0.000000\n0.000000 0.010524 14.296581\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749599 0.001462 0.667397 Li\n0.248338 0.000907 0.999501 Li\n0.751662 0.000907 0.999501 Li\n0.249191 0.000942 0.333452 Li\n0.750809 0.000942 0.333452 Li\n0.250401 0.001462 0.667397 Li\n0.249753 0.498846 0.500511 Li\n0.750247 0.498846 0.500511 Li\n0.249258 0.498439 0.167488 Li\n0.750742 0.498439 0.167488 Li\n0.250436 0.498842 0.832767 Li\n0.749564 0.498842 0.832767 Li\n0.500000 0.781840 0.160562 Mn\n0.500000 0.781034 0.826338 Mn\n0.000000 0.719063 0.659958 Mn\n0.500000 0.279532 0.006763 Mn\n0.500000 0.781530 0.492244 Fe\n0.000000 0.719498 0.992528 Fe\n0.000000 0.718562 0.326003 Fe\n0.500000 0.280301 0.341951 Fe\n0.500000 0.276446 0.673211 Co\n0.000000 0.222817 0.839346 Co\n0.000000 0.219996 0.506742 Co\n0.000000 0.219497 0.173543 Co\n0.000000 0.909971 0.806143 P\n0.000000 0.907519 0.138122 P\n0.000000 0.907931 0.471953 P\n0.500000 0.592393 0.307328 P\n0.500000 0.590988 0.637360 P\n0.500000 0.592641 0.973018 P\n0.000000 0.404309 0.361143 P\n0.000000 0.404891 0.028895 P\n0.000000 0.402717 0.693950 P\n0.500000 0.094697 0.859544 P\n0.500000 0.096164 0.194972 P\n0.500000 0.096446 0.527192 P\n0.500000 0.959908 0.238356 O\n0.500000 0.959175 0.569103 O\n0.500000 0.958332 0.902743 O\n0.000000 0.906159 0.579397 O\n0.000000 0.903957 0.913615 O\n0.000000 0.902525 0.245756 O\n0.202220 0.837762 0.092587 O\n0.797780 0.837762 0.092587 O\n0.203032 0.836269 0.427938 O\n0.796968 0.836269 0.427938 O\n0.202104 0.840024 0.760508 O\n0.797896 0.840024 0.760508 O\n0.702038 0.661698 0.592173 O\n0.297962 0.661698 0.592173 O\n0.703433 0.663333 0.263156 O\n0.296567 0.663333 0.263156 O\n0.703556 0.663822 0.929564 O\n0.296444 0.663822 0.929564 O\n0.500000 0.594882 0.414724 O\n0.500000 0.592943 0.080481 O\n0.500000 0.595758 0.744980 O\n0.000000 0.541573 0.402648 O\n0.000000 0.543241 0.068289 O\n0.000000 0.539527 0.736924 O\n0.500000 0.455731 0.265227 O\n0.500000 0.456819 0.929392 O\n0.500000 0.452735 0.598017 O\n0.000000 0.402388 0.253605 O\n0.000000 0.399275 0.921173 O\n0.000000 0.402605 0.586355 O\n0.201197 0.335080 0.075147 O\n0.201628 0.332670 0.406137 O\n0.203756 0.331666 0.737872 O\n0.796244 0.331666 0.737872 O\n0.798803 0.335080 0.075147 O\n0.798372 0.332670 0.406137 O\n0.704794 0.164700 0.902976 O\n0.295206 0.164700 0.902976 O\n0.704421 0.167579 0.238086 O\n0.703784 0.168175 0.571187 O\n0.295579 0.167579 0.238086 O\n0.296216 0.168175 0.571187 O\n0.500000 0.096539 0.751768 O\n0.500000 0.097134 0.419695 O\n0.500000 0.094608 0.087358 O\n0.000000 0.047851 0.766053 O\n0.000000 0.046027 0.098399 O\n0.000000 0.045095 0.430239 O\n",
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"elements": [
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"density": 3.469035812563488,
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"volume": 910.3495781837869,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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{
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.085004 0.000000 0.000000\n0.000000 10.472672 0.000000\n0.000000 0.000000 14.293199\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.748785 0.248970 0.000685 Li\n0.751013 0.251156 0.333050 Li\n0.749404 0.249516 0.666488 Li\n0.251215 0.248970 0.000685 Li\n0.248987 0.251156 0.333050 Li\n0.250596 0.249516 0.666488 Li\n0.750596 0.750484 0.166488 Li\n0.751215 0.751030 0.500685 Li\n0.748987 0.748844 0.833050 Li\n0.249404 0.750484 0.166488 Li\n0.248785 0.751030 0.500685 Li\n0.251013 0.748844 0.833050 Li\n0.500000 0.468368 0.493840 Mn\n0.000000 0.531632 0.993840 Mn\n0.500000 0.969316 0.340291 Mn\n0.000000 0.030684 0.840291 Mn\n0.500000 0.469906 0.825180 Fe\n0.000000 0.530094 0.325180 Fe\n0.500000 0.968079 0.674182 Fe\n0.000000 0.031921 0.174182 Fe\n0.500000 0.470566 0.158888 Co\n0.000000 0.529434 0.658888 Co\n0.500000 0.971560 0.006984 Co\n0.000000 0.028440 0.506984 Co\n0.000000 0.343490 0.140814 P\n0.000000 0.343782 0.471903 P\n0.000000 0.345607 0.805217 P\n0.500000 0.654393 0.305217 P\n0.500000 0.656510 0.640814 P\n0.500000 0.656218 0.971903 P\n0.000000 0.846109 0.028169 P\n0.000000 0.844297 0.361680 P\n0.000000 0.842803 0.692528 P\n0.500000 0.157197 0.192528 P\n0.500000 0.153891 0.528169 P\n0.500000 0.155703 0.861680 P\n0.500000 0.294633 0.233553 O\n0.500000 0.291161 0.570589 O\n0.500000 0.294522 0.901046 O\n0.000000 0.346431 0.247946 O\n0.000000 0.350990 0.579602 O\n0.000000 0.346430 0.912537 O\n0.795398 0.413826 0.096827 O\n0.797999 0.413625 0.426246 O\n0.797779 0.417687 0.761222 O\n0.204602 0.413826 0.096827 O\n0.202001 0.413625 0.426246 O\n0.202221 0.417687 0.761222 O\n0.297779 0.582313 0.261222 O\n0.295398 0.586174 0.596827 O\n0.297999 0.586375 0.926246 O\n0.702221 0.582313 0.261222 O\n0.704602 0.586174 0.596827 O\n0.702001 0.586375 0.926246 O\n0.500000 0.649010 0.079602 O\n0.500000 0.653570 0.412537 O\n0.500000 0.653569 0.747946 O\n0.000000 0.708839 0.070589 O\n0.000000 0.705478 0.401046 O\n0.000000 0.705367 0.733553 O\n0.500000 0.790981 0.262852 O\n0.500000 0.793412 0.598602 O\n0.500000 0.794794 0.933218 O\n0.000000 0.848801 0.254130 O\n0.000000 0.847615 0.584970 O\n0.000000 0.846370 0.920720 O\n0.795898 0.916571 0.071714 O\n0.798496 0.914393 0.407202 O\n0.797045 0.913605 0.736847 O\n0.204102 0.916571 0.071714 O\n0.201504 0.914393 0.407202 O\n0.202955 0.913605 0.736847 O\n0.297045 0.086395 0.236847 O\n0.295898 0.083429 0.571714 O\n0.298496 0.085607 0.907202 O\n0.702955 0.086395 0.236847 O\n0.704102 0.083429 0.571714 O\n0.701504 0.085607 0.907202 O\n0.500000 0.152385 0.084970 O\n0.500000 0.153630 0.420720 O\n0.500000 0.151199 0.754130 O\n0.000000 0.206588 0.098602 O\n0.000000 0.205206 0.433218 O\n0.000000 0.209019 0.762852 O\n",
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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},
{
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{
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{
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{
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{
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{
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"volume": 474.98096247191177,
"volume_molar": 7.151005535815325,
"formula_full": "Li4 Mn1 Cr2 Fe3 P6 O24",
"formula_reduced": "Li4MnCr2Fe3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -310.25740459,
"energy_per_atom": -7.75643511475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.33540459,
"band_gap": 1.1417000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.7526781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.171000Z",
"spacegroup": 1
},
{
"id": "mp-758445",
"created_at": "2022-09-04T14:41:23.024292Z",
"structure_string": "Li4 Mn3 Cr1 Co2 P6 O24\n1.0\n8.415127 0.000000 0.000000\n3.697730 7.637794 0.000000\n3.801999 2.489425 7.306486\nLi Mn Cr Co P O\n4 3 1 2 6 24\ndirect\n0.741038 0.149603 0.358613 Li\n0.265232 0.848592 0.652233 Li\n0.644427 0.262163 0.854591 Li\n0.855240 0.647131 0.263432 Li\n0.351379 0.354616 0.351386 Mn\n0.145298 0.146300 0.147913 Mn\n0.655874 0.652493 0.654141 Mn\n0.853422 0.850742 0.853692 Cr\n0.011352 0.008332 0.988157 Co\n0.491172 0.501362 0.503232 Co\n0.061692 0.750931 0.445173 P\n0.442950 0.052055 0.751500 P\n0.750043 0.442474 0.054407 P\n0.245536 0.547881 0.950766 P\n0.561045 0.950169 0.248060 P\n0.936803 0.247764 0.550070 P\n0.463385 0.903072 0.683377 O\n0.680705 0.461006 0.908215 O\n0.909875 0.686154 0.458760 O\n0.067342 0.919988 0.257831 O\n0.009601 0.812987 0.609868 O\n0.253902 0.607835 0.429544 O\n0.250621 0.069974 0.903972 O\n0.448202 0.240894 0.595630 O\n0.174447 0.388631 0.996138 O\n0.609654 0.423507 0.251172 O\n0.091385 0.746593 0.923973 O\n0.393500 0.013169 0.185292 O\n0.604753 0.000905 0.823338 O\n0.903115 0.245660 0.077047 O\n0.392125 0.568923 0.754056 O\n0.818178 0.604696 0.006462 O\n0.574142 0.751771 0.394344 O\n0.756208 0.922422 0.088698 O\n0.742148 0.397988 0.580798 O\n0.952809 0.184959 0.401212 O\n0.923321 0.090074 0.747601 O\n0.099044 0.308311 0.507491 O\n0.310947 0.522276 0.099307 O\n0.558084 0.092603 0.311509 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Cr",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cr-Li-Mn-O-P",
"density": 3.2964999552177154,
"density_atomic": 0.08517709405870076,
"volume": 469.6098222420402,
"volume_molar": 7.070141129550362,
"formula_full": "Li4 Mn3 Cr1 Co2 P6 O24",
"formula_reduced": "Li4Mn3CrCo2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -307.85840191,
"energy_per_atom": -7.69646004775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.09140191,
"band_gap": 0.3939999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9998938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.854000Z",
"spacegroup": 1
}
]
}