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{
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{
"id": "mp-1226930",
"created_at": "2022-09-04T14:44:50.687473Z",
"structure_string": "Cr19 S30\n1.0\n8.881151 0.000000 0.000000\n4.037145 9.580222 0.000000\n3.236005 0.486309 10.224471\nCr S\n19 30\ndirect\n0.797156 0.102823 0.798482 Cr\n0.000000 0.500000 0.000000 Cr\n0.202844 0.897177 0.201518 Cr\n0.603825 0.699977 0.601818 Cr\n0.396175 0.300023 0.398182 Cr\n0.022414 0.822343 0.986281 Cr\n0.223812 0.229243 0.189096 Cr\n0.416413 0.633342 0.384462 Cr\n0.795901 0.436461 0.802596 Cr\n0.620381 0.028253 0.585498 Cr\n0.977586 0.177657 0.013719 Cr\n0.204099 0.563539 0.197404 Cr\n0.379619 0.971747 0.414502 Cr\n0.776188 0.770757 0.810904 Cr\n0.583587 0.366658 0.615538 Cr\n0.293249 0.101507 0.803153 Cr\n0.105838 0.696195 0.601837 Cr\n0.894162 0.303805 0.398163 Cr\n0.706751 0.898493 0.196847 Cr\n0.206739 0.266182 0.968142 S\n0.004796 0.864932 0.767519 S\n0.801815 0.465453 0.570289 S\n0.602758 0.065909 0.365909 S\n0.404016 0.669687 0.168237 S\n0.008705 0.200369 0.779633 S\n0.818270 0.794375 0.576403 S\n0.609893 0.397177 0.376573 S\n0.414867 0.994506 0.179744 S\n0.212772 0.594054 0.974373 S\n0.206856 0.942928 0.972997 S\n0.003622 0.545033 0.773233 S\n0.811277 0.142566 0.568188 S\n0.606817 0.747778 0.371636 S\n0.412924 0.338639 0.173795 S\n0.397242 0.934091 0.634091 S\n0.198185 0.534547 0.429711 S\n0.995204 0.135068 0.232481 S\n0.793261 0.733818 0.031858 S\n0.595984 0.330313 0.831763 S\n0.585133 0.005494 0.820256 S\n0.390107 0.602823 0.623427 S\n0.181730 0.205625 0.423597 S\n0.991295 0.799631 0.220367 S\n0.787228 0.405946 0.025627 S\n0.393183 0.252222 0.628364 S\n0.188723 0.857434 0.431812 S\n0.996378 0.454967 0.226767 S\n0.793144 0.057072 0.027003 S\n0.587076 0.661361 0.826205 S\n",
"nsites": 49,
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"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 3.721948798629433,
"density_atomic": 0.056326193844216124,
"volume": 869.9327374315668,
"volume_molar": 10.691545707234726,
"formula_full": "Cr19 S30",
"formula_reduced": "Cr19S30",
"formula_anonymous": "A19B30",
"energy": -355.24360331,
"energy_per_atom": -7.249869455306123,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:42.090000Z",
"spacegroup": 2
},
{
"id": "mp-1176722",
"created_at": "2022-09-04T14:40:20.710425Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n-9.093335 0.000000 0.000000\n-0.697706 -9.105135 0.000000\n4.082769 3.786385 10.840359\nLi Mn P O\n6 12 12 48\ndirect\n0.500000 0.500000 0.000000 Li\n0.352142 0.374568 0.359303 Li\n0.748981 0.748925 0.248247 Li\n0.000000 0.000000 0.500000 Li\n0.251019 0.251075 0.751753 Li\n0.647858 0.625432 0.640697 Li\n0.474604 0.159626 0.095936 Mn\n0.015991 0.335938 0.401293 Mn\n0.085612 0.771771 0.152218 Mn\n0.858638 0.386483 0.124078 Mn\n0.643408 0.102802 0.375371 Mn\n0.414844 0.730423 0.347885 Mn\n0.585156 0.269577 0.652115 Mn\n0.356592 0.897198 0.624629 Mn\n0.141362 0.613517 0.875922 Mn\n0.984009 0.664062 0.598707 Mn\n0.914388 0.228229 0.847782 Mn\n0.525396 0.840374 0.904064 Mn\n0.207184 0.427856 0.078018 P\n0.827830 0.038600 0.174189 P\n0.289479 0.082248 0.420286 P\n0.415288 0.834568 0.122233 P\n0.083009 0.664667 0.375092 P\n0.673120 0.451665 0.329557 P\n0.326880 0.548335 0.670443 P\n0.916991 0.335333 0.624908 P\n0.584712 0.165432 0.877767 P\n0.710521 0.917752 0.579714 P\n0.172170 0.961400 0.825811 P\n0.792816 0.572144 0.921982 P\n0.035590 0.366110 0.034627 O\n0.666114 0.021029 0.068304 O\n0.450695 0.013807 0.181832 O\n0.318636 0.325168 0.145529 O\n0.195544 0.216355 0.376508 O\n0.237079 0.796657 0.063614 O\n0.050123 0.484530 0.316365 O\n0.219827 0.594721 0.179627 O\n0.487502 0.749371 0.018032 O\n0.996551 0.734858 0.271540 O\n0.747828 0.555474 0.028420 O\n0.806699 0.996858 0.280706 O\n0.247658 0.061501 0.526710 O\n0.614485 0.279363 0.286605 O\n0.885634 0.211270 0.216632 O\n0.463352 0.137507 0.459962 O\n0.691599 0.498706 0.224868 O\n0.504624 0.764061 0.224098 O\n0.008887 0.750771 0.477153 O\n0.158647 0.531568 0.568915 O\n0.262790 0.925432 0.313249 O\n0.261321 0.698255 0.434540 O\n0.560165 0.551263 0.392692 O\n0.056042 0.068582 0.879875 O\n0.943958 0.931418 0.120125 O\n0.439835 0.448737 0.607308 O\n0.738679 0.301745 0.565460 O\n0.841353 0.468432 0.431085 O\n0.737210 0.074568 0.686751 O\n0.991113 0.249229 0.522847 O\n0.495376 0.235939 0.775902 O\n0.308401 0.501294 0.775132 O\n0.536648 0.862493 0.540038 O\n0.114366 0.788730 0.783368 O\n0.385515 0.720637 0.713395 O\n0.752342 0.938499 0.473290 O\n0.193301 0.003142 0.719294 O\n0.252172 0.444526 0.971580 O\n0.003449 0.265142 0.728460 O\n0.512498 0.250629 0.981968 O\n0.780173 0.405279 0.820373 O\n0.949877 0.515470 0.683635 O\n0.762921 0.203343 0.936386 O\n0.804456 0.783645 0.623492 O\n0.681364 0.674832 0.854471 O\n0.549305 0.986193 0.818168 O\n0.333886 0.978971 0.931696 O\n0.964410 0.633890 0.965373 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.4052230808771196,
"density_atomic": 0.08690431835745094,
"volume": 897.5388274627953,
"volume_molar": 6.929621995572189,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -620.55564407,
"energy_per_atom": -7.955841590641025,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.991000Z",
"spacegroup": 2
},
{
"id": "mp-758305",
"created_at": "2022-09-04T14:39:49.857539Z",
"structure_string": "Li4 Mn10 Fe4 O24\n1.0\n9.006407 0.000000 0.000000\n0.000000 5.170326 0.000000\n0.000000 2.216053 9.663763\nLi Mn Fe O\n4 10 4 24\ndirect\n0.918773 0.502474 0.263018 Li\n0.573465 0.742885 0.489083 Li\n0.418773 0.497526 0.736982 Li\n0.073465 0.257115 0.510917 Li\n0.933339 0.240553 0.001214 Mn\n0.918824 0.755437 0.497300 Mn\n0.733649 0.003703 0.259399 Mn\n0.587283 0.256930 0.998757 Mn\n0.749710 0.507200 0.742120 Mn\n0.418824 0.244563 0.502700 Mn\n0.433339 0.759447 0.998786 Mn\n0.233649 0.996297 0.740601 Mn\n0.249710 0.492800 0.257880 Mn\n0.087283 0.743070 0.001243 Mn\n0.734881 0.228469 0.513451 Fe\n0.757033 0.766423 0.983586 Fe\n0.257033 0.233577 0.016414 Fe\n0.234881 0.771531 0.486549 Fe\n0.884826 0.114274 0.380805 O\n0.930113 0.877768 0.103379 O\n0.746812 0.166726 0.882582 O\n0.762789 0.851394 0.615847 O\n0.932743 0.596578 0.899669 O\n0.890517 0.405314 0.612846 O\n0.578133 0.126839 0.400373 O\n0.764470 0.655173 0.377381 O\n0.598510 0.906580 0.111428 O\n0.754040 0.340175 0.114398 O\n0.593502 0.597646 0.872080 O\n0.430113 0.122232 0.896621 O\n0.573613 0.374703 0.609059 O\n0.384826 0.885726 0.619195 O\n0.262789 0.148606 0.384153 O\n0.390517 0.594686 0.387154 O\n0.246812 0.833274 0.117418 O\n0.432743 0.403422 0.100331 O\n0.098510 0.093420 0.888572 O\n0.254040 0.659825 0.885602 O\n0.264470 0.344827 0.622619 O\n0.078133 0.873161 0.599627 O\n0.073613 0.625297 0.390941 O\n0.093502 0.402354 0.127920 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.370912180408641,
"density_atomic": 0.09333263429743477,
"volume": 450.0033703768968,
"volume_molar": 6.452341997343064,
"formula_full": "Li4 Mn10 Fe4 O24",
"formula_reduced": "Li2Mn5(FeO6)2",
"formula_anonymous": "A2B2C5D12",
"energy": -331.04520812,
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"energy_uncorrected": -288.85320812,
"band_gap": 0.2866999999999997,
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"updated_at": "2021-11-28T01:34:34.431000Z",
"spacegroup": 4
},
{
"id": "mp-768495",
"created_at": "2022-09-04T14:40:38.041166Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n9.813850 7.880627 -0.349688\n-3.637076 8.305223 0.167113\n3.068572 -1.192486 7.937844\nLi Mn P O\n6 12 12 48\ndirect\n0.121452 0.870437 0.011304 Li\n0.237783 0.262989 0.493827 Li\n0.392399 0.618439 0.991860 Li\n0.501331 0.997854 0.497830 Li\n0.762297 0.737495 0.508552 Li\n0.863310 0.141234 0.988324 Li\n0.039622 0.897222 0.615883 Mn\n0.232548 0.487901 0.277200 Mn\n0.130085 0.487523 0.933403 Mn\n0.369007 0.014410 0.064457 Mn\n0.461945 0.601579 0.379669 Mn\n0.261697 0.011448 0.723618 Mn\n0.737323 0.989860 0.274736 Mn\n0.541715 0.395163 0.613971 Mn\n0.629544 0.990759 0.934344 Mn\n0.870346 0.516167 0.067219 Mn\n0.763877 0.508421 0.732087 Mn\n0.960269 0.103028 0.382962 Mn\n0.109203 0.227287 0.125958 P\n0.249337 0.871733 0.340196 P\n0.020862 0.265675 0.704581 P\n0.254142 0.625014 0.659170 P\n0.604732 0.739559 0.128646 P\n0.479136 0.230163 0.292779 P\n0.521008 0.769578 0.706862 P\n0.393127 0.267729 0.870369 P\n0.749240 0.377398 0.342595 P\n0.978580 0.734309 0.296070 P\n0.752216 0.120678 0.655297 P\n0.889669 0.771935 0.874840 P\n0.043102 0.351563 0.052726 O\n0.116404 0.924555 0.405438 O\n0.097319 0.635293 0.174372 O\n0.033109 0.123699 0.172575 O\n0.278349 0.880488 0.159941 O\n0.006007 0.257745 0.527194 O\n0.152999 0.307162 0.271515 O\n0.294363 0.981925 0.463007 O\n0.284697 0.389618 0.004326 O\n0.201200 0.805050 0.669783 O\n0.297899 0.690931 0.326778 O\n0.212751 0.510104 0.536872 O\n0.118837 0.337790 0.722197 O\n0.546885 0.860244 0.040848 O\n0.061932 0.098934 0.736435 O\n0.222668 0.621203 0.841246 O\n0.518243 0.653108 0.175326 O\n0.431373 0.398469 0.271763 O\n0.402047 0.863912 0.829051 O\n0.386660 0.578173 0.597481 O\n0.384843 0.149671 0.277166 O\n0.504199 0.767442 0.530231 O\n0.634058 0.835387 0.283474 O\n0.787395 0.900512 0.015990 O\n0.212709 0.099984 0.984893 O\n0.363050 0.168816 0.718220 O\n0.497308 0.231064 0.469395 O\n0.614279 0.851749 0.724222 O\n0.615917 0.422228 0.399798 O\n0.597709 0.132931 0.171325 O\n0.566382 0.602044 0.733145 O\n0.464043 0.374987 0.821759 O\n0.786940 0.385183 0.164254 O\n0.937865 0.899716 0.261751 O\n0.457939 0.150204 0.952652 O\n0.881496 0.660350 0.278155 O\n0.786606 0.490785 0.472657 O\n0.700900 0.301107 0.671044 O\n0.800082 0.195520 0.327750 O\n0.714318 0.616355 0.001143 O\n0.707434 0.011701 0.530212 O\n0.846268 0.690690 0.730195 O\n0.993081 0.742489 0.473647 O\n0.731356 0.096208 0.828059 O\n0.970296 0.869322 0.828093 O\n0.902669 0.364610 0.828218 O\n0.885181 0.073347 0.588450 O\n0.953766 0.645382 0.951149 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.442213956339475,
"density_atomic": 0.08784835836339185,
"volume": 887.8936550794346,
"volume_molar": 6.855154577947748,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -619.8945567899999,
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"updated_at": "2021-11-28T01:35:04.928000Z",
"spacegroup": 1
},
{
"id": "mp-1201125",
"created_at": "2022-09-04T14:45:00.768927Z",
"structure_string": "Eu8 Lu2 Sn6 S24\n1.0\n3.970645 0.000000 0.000000\n0.000000 11.512202 0.000000\n0.000000 0.000000 20.356419\nEu Lu Sn S\n8 2 6 24\ndirect\n0.500000 0.910444 0.740716 Eu\n0.500000 0.410444 0.259284 Eu\n0.500000 0.273612 0.618216 Eu\n0.500000 0.773612 0.381784 Eu\n0.500000 0.148418 0.411970 Eu\n0.500000 0.648418 0.588030 Eu\n0.500000 0.688019 0.915537 Eu\n0.500000 0.188019 0.084463 Eu\n0.500000 0.327524 0.895334 Lu\n0.500000 0.827524 0.104666 Lu\n0.000000 0.019578 0.912485 Sn\n0.000000 0.519578 0.087515 Sn\n0.000000 0.498844 0.750370 Sn\n0.000000 0.998844 0.249630 Sn\n0.000000 0.487887 0.424816 Sn\n0.000000 0.987887 0.575184 Sn\n0.500000 0.950092 0.988096 S\n0.500000 0.450092 0.011904 S\n0.500000 0.102988 0.842006 S\n0.500000 0.602988 0.157994 S\n0.500000 0.347526 0.760743 S\n0.500000 0.847526 0.239257 S\n0.500000 0.425308 0.491212 S\n0.500000 0.925308 0.508788 S\n0.500000 0.147111 0.252181 S\n0.500000 0.647111 0.747819 S\n0.000000 0.219938 0.969445 S\n0.000000 0.719938 0.030555 S\n0.000000 0.494525 0.878152 S\n0.000000 0.994525 0.121848 S\n0.000000 0.835390 0.844686 S\n0.000000 0.335390 0.155314 S\n0.000000 0.096121 0.680795 S\n0.000000 0.596121 0.319205 S\n0.000000 0.466962 0.627465 S\n0.000000 0.966962 0.372535 S\n0.000000 0.184523 0.519733 S\n0.000000 0.684523 0.480267 S\n0.000000 0.308450 0.352290 S\n0.000000 0.808450 0.647710 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Eu",
"Lu",
"Sn",
"S"
],
"chemical_system": "Eu-Lu-S-Sn",
"density": 5.438349612010734,
"density_atomic": 0.04298719903938276,
"volume": 930.5095678216663,
"volume_molar": 14.009148989872106,
"formula_full": "Eu8 Lu2 Sn6 S24",
"formula_reduced": "Eu4Lu(SnS4)3",
"formula_anonymous": "AB3C4D12",
"energy": -279.30308668,
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"updated_at": "2021-11-28T01:36:49.387000Z",
"spacegroup": 26
},
{
"id": "mp-1302890",
"created_at": "2022-09-04T14:42:57.669285Z",
"structure_string": "Sr2 Mn14 O24\n1.0\n-3.749479 -3.812760 3.770812\n-3.749387 3.812675 -3.770807\n-0.000081 -7.551581 -7.467030\nSr Mn O\n2 14 24\ndirect\n0.000124 0.999953 0.999966 Sr\n0.499827 0.499958 0.499996 Sr\n0.749627 0.749637 0.250194 Mn\n0.250418 0.250263 0.749795 Mn\n0.499987 0.999889 0.999996 Mn\n0.999998 0.500042 0.500005 Mn\n0.000072 0.499967 0.999992 Mn\n0.499927 0.999984 0.500017 Mn\n0.250265 0.250372 0.250194 Mn\n0.749588 0.749639 0.749807 Mn\n0.750279 0.249626 0.250041 Mn\n0.249717 0.750311 0.750059 Mn\n0.000230 0.000154 0.499975 Mn\n0.250028 0.749758 0.249894 Mn\n0.749862 0.250171 0.750092 Mn\n0.500131 0.500006 0.999965 Mn\n0.839820 0.520207 0.347146 O\n0.339902 0.020290 0.847229 O\n0.660033 0.979542 0.152917 O\n0.160010 0.479776 0.652969 O\n0.479823 0.160112 0.347098 O\n0.979557 0.659932 0.847091 O\n0.020329 0.339892 0.152793 O\n0.520236 0.839829 0.652847 O\n0.777265 0.601160 0.091483 O\n0.278068 0.099781 0.589214 O\n0.722104 0.900390 0.410789 O\n0.223040 0.398946 0.908596 O\n0.099626 0.278121 0.410709 O\n0.601192 0.777156 0.908618 O\n0.398870 0.222820 0.091417 O\n0.900333 0.722089 0.589165 O\n0.253657 0.746300 0.433851 O\n0.752871 0.247147 0.934718 O\n0.246983 0.753022 0.065322 O\n0.746250 0.253887 0.566155 O\n0.433903 0.566092 0.254387 O\n0.933399 0.066493 0.753327 O\n0.066507 0.933412 0.246691 O\n0.566140 0.433875 0.745482 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"O"
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"id": "mp-768477",
"created_at": "2022-09-04T14:47:59.858800Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n8.682116 0.000000 0.000000\n-2.244498 8.831046 0.000000\n-2.110674 -3.951563 11.758195\nLi Mn P O\n6 12 12 48\ndirect\n0.012965 0.861440 0.872718 Li\n0.500000 0.500000 0.000000 Li\n0.498805 0.248380 0.749427 Li\n0.500000 0.000000 0.500000 Li\n0.501195 0.751620 0.250573 Li\n0.987035 0.138560 0.127282 Li\n0.616613 0.896092 0.960723 Mn\n0.263497 0.491112 0.755324 Mn\n0.933922 0.483870 0.868145 Mn\n0.064014 0.009135 0.628069 Mn\n0.381409 0.604647 0.538402 Mn\n0.729484 0.008301 0.738690 Mn\n0.270516 0.991699 0.261310 Mn\n0.618591 0.395353 0.461598 Mn\n0.935986 0.990865 0.371931 Mn\n0.066078 0.516130 0.131855 Mn\n0.736503 0.508888 0.244676 Mn\n0.383387 0.103908 0.039277 Mn\n0.126329 0.234100 0.891147 P\n0.344847 0.880138 0.749890 P\n0.709780 0.270454 0.980060 P\n0.654633 0.622966 0.750715 P\n0.131844 0.738631 0.392201 P\n0.290532 0.230283 0.520692 P\n0.709468 0.769717 0.479308 P\n0.868156 0.261369 0.607799 P\n0.345367 0.377034 0.249285 P\n0.290220 0.729546 0.019940 P\n0.655153 0.119862 0.250110 P\n0.873671 0.765900 0.108853 P\n0.042639 0.356186 0.952782 O\n0.402922 0.926958 0.882821 O\n0.168402 0.637384 0.900718 O\n0.167200 0.134901 0.970104 O\n0.172848 0.903092 0.724774 O\n0.535759 0.270287 0.994702 O\n0.277399 0.328337 0.861667 O\n0.469527 0.986938 0.706231 O\n0.999571 0.384073 0.714135 O\n0.675386 0.804369 0.799683 O\n0.330916 0.701000 0.700066 O\n0.529399 0.516946 0.794059 O\n0.724937 0.350944 0.885274 O\n0.045483 0.857862 0.452750 O\n0.737092 0.105165 0.934959 O\n0.831460 0.611769 0.786647 O\n0.186236 0.650394 0.473586 O\n0.268423 0.397103 0.568047 O\n0.828810 0.865473 0.597949 O\n0.594091 0.573611 0.617073 O\n0.274347 0.149293 0.614984 O\n0.534243 0.769297 0.495119 O\n0.280534 0.832654 0.359501 O\n0.004715 0.889616 0.215316 O\n0.995285 0.110384 0.784684 O\n0.719466 0.167346 0.640499 O\n0.465757 0.230703 0.504881 O\n0.725653 0.850707 0.385016 O\n0.405909 0.426389 0.382927 O\n0.171190 0.134527 0.402051 O\n0.731577 0.602897 0.431953 O\n0.813764 0.349606 0.526414 O\n0.168540 0.388231 0.213353 O\n0.262908 0.894835 0.065041 O\n0.954517 0.142138 0.547250 O\n0.275063 0.649056 0.114726 O\n0.470601 0.483054 0.205941 O\n0.669084 0.299000 0.299934 O\n0.324614 0.195631 0.200317 O\n0.000429 0.615927 0.285865 O\n0.530473 0.013062 0.293769 O\n0.722601 0.671663 0.138333 O\n0.464241 0.729713 0.005298 O\n0.827152 0.096908 0.275226 O\n0.832800 0.865099 0.029896 O\n0.831598 0.362616 0.099282 O\n0.597078 0.073042 0.117179 O\n0.957361 0.643814 0.047218 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3901617865459706,
"density_atomic": 0.08651994074507662,
"volume": 901.5262762352106,
"volume_molar": 6.960407864521899,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -620.22733732,
"energy_per_atom": -7.9516325297435895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.23533732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9961763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.827000Z",
"spacegroup": 2
}
]
}