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{
"id": "mp-764867",
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.092229 0.000000 0.000000\n0.000000 10.461450 0.000000\n0.000000 0.013109 14.279335\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750601 0.998190 0.667001 Li\n0.249549 0.999066 0.999552 Li\n0.750451 0.999066 0.999552 Li\n0.249767 0.999160 0.333478 Li\n0.750233 0.999160 0.333478 Li\n0.249399 0.998190 0.667001 Li\n0.249772 0.502042 0.500488 Li\n0.750228 0.502042 0.500488 Li\n0.249637 0.500560 0.166622 Li\n0.750363 0.500560 0.166622 Li\n0.249186 0.501425 0.833438 Li\n0.750814 0.501425 0.833438 Li\n0.500000 0.217820 0.493442 Mn\n0.500000 0.218026 0.826233 Mn\n0.000000 0.280648 0.326289 Mn\n0.500000 0.719597 0.007444 Mn\n0.500000 0.219652 0.159761 Fe\n0.000000 0.281612 0.659071 Fe\n0.000000 0.281201 0.992679 Fe\n0.500000 0.720217 0.340788 Fe\n0.500000 0.720745 0.673188 Co\n0.000000 0.779060 0.838670 Co\n0.000000 0.778483 0.507360 Co\n0.000000 0.779843 0.173012 Co\n0.000000 0.093097 0.804893 P\n0.000000 0.093324 0.138625 P\n0.000000 0.091198 0.472942 P\n0.500000 0.407531 0.304604 P\n0.500000 0.408509 0.640123 P\n0.500000 0.405766 0.973452 P\n0.000000 0.596809 0.361299 P\n0.000000 0.594773 0.028476 P\n0.000000 0.596302 0.693957 P\n0.500000 0.904505 0.859515 P\n0.500000 0.905411 0.194489 P\n0.500000 0.903047 0.527755 P\n0.500000 0.042345 0.236101 O\n0.500000 0.039605 0.569788 O\n0.500000 0.040896 0.902296 O\n0.000000 0.096538 0.580227 O\n0.000000 0.097760 0.912387 O\n0.000000 0.095050 0.246034 O\n0.202140 0.164246 0.094717 O\n0.797860 0.164246 0.094717 O\n0.201466 0.161406 0.427783 O\n0.798534 0.161406 0.427783 O\n0.200934 0.163495 0.759363 O\n0.799066 0.163495 0.759363 O\n0.702560 0.337214 0.596552 O\n0.297440 0.337214 0.596552 O\n0.700181 0.336634 0.259481 O\n0.299819 0.336634 0.259481 O\n0.702975 0.335054 0.930027 O\n0.297025 0.335054 0.930027 O\n0.500000 0.404041 0.412036 O\n0.500000 0.404008 0.080688 O\n0.500000 0.405971 0.747410 O\n0.000000 0.459790 0.403195 O\n0.000000 0.456732 0.068393 O\n0.000000 0.459103 0.735070 O\n0.500000 0.545430 0.264634 O\n0.500000 0.541944 0.930683 O\n0.500000 0.545405 0.597960 O\n0.000000 0.597825 0.253598 O\n0.000000 0.598868 0.920715 O\n0.000000 0.598547 0.586370 O\n0.200840 0.664698 0.074103 O\n0.202079 0.667382 0.405435 O\n0.202872 0.667535 0.738607 O\n0.797128 0.667535 0.738607 O\n0.799160 0.664698 0.074103 O\n0.797921 0.667382 0.405435 O\n0.704314 0.834636 0.903066 O\n0.295686 0.834636 0.903066 O\n0.702945 0.834585 0.238340 O\n0.702972 0.832016 0.571946 O\n0.297055 0.834585 0.238340 O\n0.297028 0.832016 0.571946 O\n0.500000 0.903178 0.752039 O\n0.500000 0.902288 0.420480 O\n0.500000 0.905193 0.086879 O\n0.000000 0.954979 0.765211 O\n0.000000 0.955223 0.096982 O\n0.000000 0.953413 0.432760 O\n",
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"density_atomic": 0.09230031863416502,
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"volume_molar": 6.524507010500071,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -632.45189599,
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"updated_at": "2021-11-28T01:39:03.726000Z",
"spacegroup": 6
},
{
"id": "mp-764912",
"created_at": "2022-09-04T14:41:06.303096Z",
"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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"nelements": 6,
"elements": [
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],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4572237601110243,
"density_atomic": 0.09195805914236034,
"volume": 913.4599053461919,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"updated_at": "2021-11-28T01:35:15.051000Z",
"spacegroup": 6
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{
"id": "mp-1177607",
"created_at": "2022-09-04T14:42:49.190574Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.082410 0.000000 0.000000\n0.000000 10.434791 0.000000\n0.000000 0.007323 14.308366\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750234 0.002547 0.666316 Li\n0.250022 0.001696 0.999732 Li\n0.749978 0.001696 0.999732 Li\n0.250361 0.001921 0.333404 Li\n0.749639 0.001921 0.333404 Li\n0.249766 0.002547 0.666316 Li\n0.249197 0.497139 0.500580 Li\n0.750803 0.497139 0.500580 Li\n0.249866 0.498274 0.166893 Li\n0.750134 0.498274 0.166893 Li\n0.250137 0.497499 0.832627 Li\n0.749863 0.497499 0.832627 Li\n0.500000 0.781605 0.159945 Mn\n0.500000 0.781060 0.494622 Mn\n0.500000 0.780783 0.826376 Mn\n0.000000 0.719269 0.326773 Mn\n0.000000 0.720455 0.661580 Fe\n0.000000 0.718150 0.992485 Fe\n0.500000 0.280460 0.008728 Fe\n0.500000 0.279770 0.341957 Fe\n0.500000 0.279160 0.675024 Co\n0.000000 0.219768 0.837966 Co\n0.000000 0.219388 0.506520 Co\n0.000000 0.218526 0.172266 Co\n0.000000 0.908393 0.805647 P\n0.000000 0.908616 0.137535 P\n0.000000 0.909546 0.472709 P\n0.500000 0.590740 0.305397 P\n0.500000 0.588460 0.640267 P\n0.500000 0.591753 0.973263 P\n0.000000 0.402768 0.360774 P\n0.000000 0.403861 0.027053 P\n0.000000 0.403033 0.693548 P\n0.500000 0.099610 0.860009 P\n0.500000 0.096977 0.194293 P\n0.500000 0.098403 0.528531 P\n0.500000 0.959453 0.236993 O\n0.500000 0.960593 0.571037 O\n0.500000 0.960660 0.900085 O\n0.000000 0.904398 0.580042 O\n0.000000 0.903389 0.912847 O\n0.000000 0.904899 0.244998 O\n0.202048 0.838305 0.092271 O\n0.797952 0.838305 0.092271 O\n0.202479 0.839510 0.427489 O\n0.797521 0.839510 0.427489 O\n0.200871 0.837339 0.759538 O\n0.799129 0.837339 0.759538 O\n0.703309 0.658946 0.595236 O\n0.296691 0.658946 0.595236 O\n0.702371 0.661569 0.260817 O\n0.297629 0.661569 0.260817 O\n0.703316 0.663722 0.929608 O\n0.296684 0.663722 0.929608 O\n0.500000 0.594042 0.412967 O\n0.500000 0.593737 0.080538 O\n0.500000 0.594052 0.747553 O\n0.000000 0.540338 0.402825 O\n0.000000 0.541953 0.068502 O\n0.000000 0.541124 0.734918 O\n0.500000 0.453150 0.264058 O\n0.500000 0.454972 0.930713 O\n0.500000 0.449021 0.600550 O\n0.000000 0.400559 0.253399 O\n0.000000 0.400611 0.919773 O\n0.000000 0.400393 0.586075 O\n0.202384 0.333151 0.072539 O\n0.202536 0.331923 0.405732 O\n0.203234 0.332358 0.738886 O\n0.796766 0.332358 0.738886 O\n0.797616 0.333151 0.072539 O\n0.797464 0.331923 0.405732 O\n0.704941 0.168056 0.904847 O\n0.295059 0.168056 0.904847 O\n0.704639 0.167535 0.238049 O\n0.704162 0.169385 0.572401 O\n0.295361 0.167535 0.238049 O\n0.295838 0.169385 0.572401 O\n0.500000 0.103852 0.751922 O\n0.500000 0.097457 0.420970 O\n0.500000 0.096775 0.086791 O\n0.000000 0.046779 0.765443 O\n0.000000 0.047438 0.097492 O\n0.000000 0.048055 0.432308 O\n",
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"elements": [
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"density": 3.4775028256395544,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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{
"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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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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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
}
]
}