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{
"id": "mp-849382",
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"structure_string": "Li16 Mn15 Fe1 P16 O64\n1.0\n24.663981 0.000000 0.000000\n0.000000 4.787811 0.000000\n0.000000 0.003840 10.562616\nLi Mn Fe P O\n16 15 1 16 64\ndirect\n0.312521 0.999980 0.000014 Li\n0.187513 0.000014 0.999987 Li\n0.062508 0.999995 0.999998 Li\n0.937492 0.999995 0.999998 Li\n0.812487 0.000014 0.999987 Li\n0.687479 0.999980 0.000014 Li\n0.562415 0.000340 0.999693 Li\n0.437585 0.000340 0.999693 Li\n0.187509 0.499992 0.499986 Li\n0.312593 0.499883 0.500083 Li\n0.937494 0.500007 0.500005 Li\n0.062506 0.500007 0.500005 Li\n0.687407 0.499883 0.500083 Li\n0.437693 0.500442 0.500218 Li\n0.562307 0.500442 0.500218 Li\n0.812491 0.499992 0.499986 Li\n0.125003 0.972384 0.281145 Mn\n0.874997 0.972384 0.281145 Mn\n0.624895 0.972369 0.281263 Mn\n0.375105 0.972369 0.281263 Mn\n0.874993 0.527621 0.781129 Mn\n0.624725 0.527633 0.780988 Mn\n0.125007 0.527621 0.781129 Mn\n0.375275 0.527633 0.780988 Mn\n0.250009 0.472399 0.218862 Mn\n0.749991 0.472399 0.218862 Mn\n0.000000 0.472489 0.218856 Mn\n0.500000 0.472630 0.219073 Mn\n0.250111 0.027696 0.718835 Mn\n0.749889 0.027696 0.718835 Mn\n0.000000 0.027594 0.718844 Mn\n0.500000 0.025909 0.719406 Fe\n0.250011 0.909302 0.408062 P\n0.000000 0.909302 0.408078 P\n0.749989 0.909302 0.408062 P\n0.500000 0.910307 0.408702 P\n0.250006 0.590751 0.908091 P\n0.000000 0.590688 0.908062 P\n0.500000 0.591337 0.906747 P\n0.749994 0.590751 0.908091 P\n0.875003 0.409313 0.091908 P\n0.124997 0.409313 0.091908 P\n0.624985 0.409420 0.091978 P\n0.375015 0.409420 0.091978 P\n0.125000 0.090701 0.591927 P\n0.624494 0.089750 0.592126 P\n0.875000 0.090701 0.591927 P\n0.375506 0.089750 0.592126 P\n0.249996 0.787567 0.544770 O\n0.000000 0.787500 0.544724 O\n0.750004 0.787567 0.544770 O\n0.500000 0.790207 0.545874 O\n0.300189 0.776641 0.338844 O\n0.199816 0.776512 0.338856 O\n0.050188 0.776505 0.338843 O\n0.949812 0.776505 0.338843 O\n0.800184 0.776512 0.338856 O\n0.699811 0.776641 0.338844 O\n0.550108 0.776589 0.339347 O\n0.449892 0.776589 0.339347 O\n0.374981 0.768443 0.595852 O\n0.124990 0.769437 0.595971 O\n0.875010 0.769437 0.595971 O\n0.625019 0.768443 0.595852 O\n0.124991 0.730584 0.095931 O\n0.625009 0.730625 0.095971 O\n0.374991 0.730625 0.095971 O\n0.875009 0.730584 0.095931 O\n0.300208 0.723439 0.838758 O\n0.199813 0.723542 0.838814 O\n0.800187 0.723542 0.838814 O\n0.949809 0.723518 0.838811 O\n0.050191 0.723518 0.838811 O\n0.699792 0.723439 0.838758 O\n0.550057 0.726939 0.837559 O\n0.449943 0.726939 0.837559 O\n0.249991 0.712436 0.044661 O\n0.000000 0.712424 0.044676 O\n0.500000 0.710975 0.043780 O\n0.750009 0.712436 0.044661 O\n0.124989 0.287550 0.955307 O\n0.875011 0.287550 0.955307 O\n0.624975 0.287961 0.955199 O\n0.375025 0.287961 0.955199 O\n0.175178 0.276524 0.161181 O\n0.074800 0.276539 0.161173 O\n0.925200 0.276539 0.161173 O\n0.675190 0.276467 0.161153 O\n0.574834 0.276490 0.161186 O\n0.425166 0.276490 0.161186 O\n0.324810 0.276467 0.161153 O\n0.824822 0.276524 0.161181 O\n0.249986 0.269424 0.904013 O\n0.000000 0.269450 0.904021 O\n0.750014 0.269424 0.904013 O\n0.500000 0.269788 0.902921 O\n0.249996 0.230568 0.404084 O\n0.750004 0.230568 0.404084 O\n0.000000 0.230537 0.404029 O\n0.500000 0.231338 0.403705 O\n0.175199 0.223423 0.661187 O\n0.074810 0.223454 0.661181 O\n0.925190 0.223454 0.661181 O\n0.325432 0.223605 0.661551 O\n0.573796 0.218831 0.661629 O\n0.674568 0.223605 0.661551 O\n0.426204 0.218831 0.661629 O\n0.824801 0.223423 0.661187 O\n0.124993 0.212528 0.455310 O\n0.875007 0.212528 0.455310 O\n0.624735 0.212630 0.455810 O\n0.375265 0.212630 0.455810 O\n",
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"formula_full": "Li16 Mn15 Fe1 P16 O64",
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},
{
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"created_at": "2022-09-04T14:45:30.741921Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.802681 0.000000 0.000000\n0.396417 5.791199 0.000000\n0.144096 0.118762 15.896461\nMn O F\n12 7 17\ndirect\n0.996410 0.846609 0.414043 Mn\n0.981185 0.173074 0.251680 Mn\n0.995901 0.829599 0.076395 Mn\n0.000550 0.845196 0.748413 Mn\n0.986565 0.171823 0.572162 Mn\n0.971915 0.143243 0.910151 Mn\n0.484001 0.665678 0.593506 Mn\n0.516177 0.685144 0.926966 Mn\n0.482121 0.644352 0.260630 Mn\n0.478380 0.348445 0.079447 Mn\n0.515735 0.349317 0.413050 Mn\n0.488865 0.340466 0.754358 Mn\n0.787133 0.887876 0.972264 O\n0.778765 0.113250 0.462078 O\n0.775420 0.108192 0.800175 O\n0.707183 0.395354 0.308310 O\n0.288424 0.630329 0.027452 O\n0.268427 0.609442 0.364663 O\n0.267810 0.610345 0.702840 O\n0.772216 0.887545 0.304236 F\n0.785223 0.884375 0.640320 F\n0.763115 0.103771 0.135269 F\n0.719913 0.612291 0.151325 F\n0.750590 0.619511 0.483504 F\n0.728199 0.383969 0.646994 F\n0.734429 0.612473 0.816135 F\n0.748252 0.391046 0.979414 F\n0.252043 0.383904 0.189919 F\n0.299837 0.379900 0.522647 F\n0.275237 0.375436 0.865740 F\n0.225657 0.875262 0.192740 F\n0.229930 0.883411 0.521848 F\n0.238233 0.098344 0.356621 F\n0.224874 0.119938 0.019321 F\n0.240371 0.879300 0.850921 F\n0.240910 0.111788 0.684459 F\n",
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{
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"created_at": "2022-09-04T14:44:00.923512Z",
"structure_string": "Li11 V8 P12 O48\n1.0\n8.720080 0.000000 0.000000\n-0.046732 8.783755 0.000000\n-0.033950 -0.038881 12.255246\nLi V P O\n11 8 12 48\ndirect\n0.218028 0.777632 0.181895 Li\n0.774232 0.275988 0.180532 Li\n0.055807 0.418202 0.289601 Li\n0.313904 0.266793 0.317494 Li\n0.715327 0.772945 0.317287 Li\n0.273240 0.228277 0.681589 Li\n0.685146 0.732173 0.684930 Li\n0.947987 0.586285 0.712959 Li\n0.553948 0.082398 0.785471 Li\n0.227214 0.729345 0.819093 Li\n0.813647 0.233097 0.815603 Li\n0.260081 0.461792 0.112596 V\n0.746428 0.958052 0.114180 V\n0.746737 0.461880 0.387519 V\n0.244431 0.961276 0.385115 V\n0.255095 0.540159 0.611927 V\n0.759884 0.039102 0.609613 V\n0.245337 0.040960 0.888201 V\n0.742565 0.539117 0.888896 V\n0.544384 0.246678 0.998631 P\n0.459539 0.750415 0.000233 P\n0.100591 0.105656 0.147813 P\n0.897783 0.603800 0.145580 P\n0.392639 0.605310 0.353521 P\n0.609233 0.099454 0.351358 P\n0.046420 0.253234 0.497897 P\n0.956067 0.751216 0.501780 P\n0.606794 0.392797 0.646976 P\n0.390709 0.902475 0.645307 P\n0.109498 0.403085 0.854294 P\n0.892970 0.894373 0.855203 P\n0.153413 0.071327 0.031574 O\n0.844974 0.561120 0.031845 O\n0.565785 0.860352 0.068125 O\n0.446651 0.353338 0.067440 O\n0.359612 0.667422 0.083760 O\n0.646093 0.154846 0.080393 O\n0.075544 0.601900 0.158512 O\n0.920731 0.099725 0.153973 O\n0.151520 0.268598 0.183797 O\n0.837974 0.764990 0.178866 O\n0.167780 0.985102 0.225368 O\n0.840607 0.480306 0.228386 O\n0.678383 0.980925 0.268151 O\n0.313610 0.480951 0.278259 O\n0.331123 0.762915 0.320986 O\n0.661040 0.262962 0.319780 O\n0.433108 0.090771 0.340847 O\n0.568076 0.600755 0.337264 O\n0.156901 0.173179 0.418226 O\n0.851038 0.663247 0.419672 O\n0.053043 0.862995 0.436638 O\n0.950968 0.361956 0.425847 O\n0.663933 0.055102 0.464552 O\n0.351137 0.564200 0.471039 O\n0.653644 0.427135 0.530542 O\n0.341708 0.944418 0.532006 O\n0.049426 0.641566 0.574663 O\n0.950585 0.143321 0.567353 O\n0.148041 0.343435 0.581062 O\n0.845746 0.831721 0.583721 O\n0.431730 0.395206 0.663001 O\n0.568660 0.913877 0.662265 O\n0.340990 0.740115 0.679241 O\n0.664283 0.231310 0.683531 O\n0.329543 0.023422 0.729925 O\n0.686479 0.515173 0.722140 O\n0.169096 0.525346 0.771646 O\n0.814601 0.016986 0.782372 O\n0.158689 0.241079 0.821371 O\n0.835933 0.734020 0.817118 O\n0.068836 0.897153 0.841700 O\n0.931392 0.413470 0.839695 O\n0.354067 0.840711 0.922930 O\n0.656702 0.329330 0.921018 O\n0.450370 0.139313 0.923850 O\n0.553144 0.641138 0.929697 O\n0.161477 0.445370 0.968455 O\n0.846445 0.925030 0.974504 O\n",
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{
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{
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{
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"id": "mp-849397",
"created_at": "2022-09-04T14:41:04.760000Z",
"structure_string": "Li4 Mn4 P16 O48\n1.0\n9.290555 0.000000 0.000000\n0.000000 7.369168 0.000000\n0.000000 6.033782 13.862819\nLi Mn P O\n4 4 16 48\ndirect\n0.570907 0.884141 0.087507 Li\n0.070907 0.115859 0.412493 Li\n0.929093 0.884141 0.587507 Li\n0.429093 0.115859 0.912493 Li\n0.653602 0.338463 0.641513 Mn\n0.846398 0.338463 0.141513 Mn\n0.153602 0.661537 0.858487 Mn\n0.346398 0.661537 0.358487 Mn\n0.277367 0.357982 0.574237 P\n0.047758 0.651066 0.215827 P\n0.234473 0.772557 0.041613 P\n0.052062 0.077151 0.696738 P\n0.734473 0.227443 0.458387 P\n0.547758 0.348934 0.284173 P\n0.552062 0.922849 0.803262 P\n0.222633 0.357982 0.074237 P\n0.777367 0.642018 0.925763 P\n0.447938 0.077151 0.196738 P\n0.452242 0.651066 0.715827 P\n0.265527 0.772557 0.541613 P\n0.947938 0.922849 0.303262 P\n0.765527 0.227443 0.958387 P\n0.952242 0.348934 0.784173 P\n0.722633 0.642018 0.425763 P\n0.362467 0.901460 0.034638 O\n0.118578 0.799561 0.114181 O\n0.057648 0.191828 0.766953 O\n0.291032 0.423968 0.464799 O\n0.156626 0.571270 0.294919 O\n0.782988 0.455605 0.404682 O\n0.404330 0.262700 0.633521 O\n0.452022 0.497941 0.299508 O\n0.135909 0.224671 0.600749 O\n0.648127 0.103869 0.757255 O\n0.952022 0.502059 0.200492 O\n0.907329 0.047346 0.663224 O\n0.655454 0.200890 0.550880 O\n0.282988 0.544395 0.095318 O\n0.656626 0.428730 0.205081 O\n0.791032 0.576032 0.035201 O\n0.155454 0.799110 0.949120 O\n0.407329 0.952654 0.836776 O\n0.618578 0.200439 0.385819 O\n0.148127 0.896131 0.742745 O\n0.862467 0.098540 0.465362 O\n0.635909 0.775329 0.899251 O\n0.442352 0.191828 0.266953 O\n0.904330 0.737300 0.866479 O\n0.095670 0.262700 0.133521 O\n0.557648 0.808172 0.733047 O\n0.364091 0.224671 0.100749 O\n0.137533 0.901460 0.534638 O\n0.851873 0.103869 0.257255 O\n0.381422 0.799561 0.614181 O\n0.592671 0.047346 0.163224 O\n0.844546 0.200890 0.050880 O\n0.208968 0.423968 0.964799 O\n0.343374 0.571270 0.794919 O\n0.717012 0.455605 0.904682 O\n0.344546 0.799110 0.449120 O\n0.092671 0.952654 0.336776 O\n0.047978 0.497941 0.799508 O\n0.351873 0.896131 0.242745 O\n0.864091 0.775329 0.399251 O\n0.547978 0.502059 0.700492 O\n0.595670 0.737300 0.366479 O\n0.217012 0.544395 0.595318 O\n0.843374 0.428730 0.705081 O\n0.708968 0.576032 0.535201 O\n0.942352 0.808172 0.233047 O\n0.881422 0.200439 0.885819 O\n0.637533 0.098540 0.965362 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.643755656347494,
"density_atomic": 0.07586139547048927,
"volume": 949.0993350894609,
"volume_molar": 7.938346932126585,
"formula_full": "Li4 Mn4 P16 O48",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -549.26591632,
"energy_per_atom": -7.628693282222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.61791632,
"band_gap": 1.2411,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.452000Z",
"spacegroup": 14
}
]
}