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{
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{
"id": "mp-849710",
"created_at": "2022-09-04T14:46:03.209477Z",
"structure_string": "Li7 Fe8 B8 O24\n1.0\n-5.230655 0.000000 0.000000\n-0.007661 -9.077434 0.000000\n2.559507 4.352913 10.271901\nLi Fe B O\n7 8 8 24\ndirect\n0.033196 0.040844 0.415447 Li\n0.295114 0.283125 0.912107 Li\n0.486663 0.506928 0.664439 Li\n0.269434 0.249616 0.168424 Li\n0.791809 0.780594 0.905696 Li\n0.984033 0.003513 0.663792 Li\n0.767187 0.746815 0.166266 Li\n0.013166 0.362811 0.381805 Fe\n0.265183 0.936478 0.880340 Fe\n0.493739 0.154845 0.635364 Fe\n0.249729 0.565782 0.132350 Fe\n0.771184 0.440922 0.884647 Fe\n0.520852 0.844021 0.385485 Fe\n0.964246 0.653614 0.624363 Fe\n0.745002 0.063180 0.129159 Fe\n0.027882 0.688630 0.374281 B\n0.269506 0.601398 0.876883 B\n0.477268 0.817010 0.634183 B\n0.236696 0.896247 0.125845 B\n0.509319 0.182344 0.377420 B\n0.769046 0.103184 0.876675 B\n0.975331 0.310839 0.622293 B\n0.731300 0.397733 0.128185 B\n0.025894 0.105732 0.863395 O\n0.111251 0.712211 0.847404 O\n0.169761 0.489278 0.914727 O\n0.088348 0.171979 0.614756 O\n0.094222 0.420433 0.583732 O\n0.233221 0.843477 0.665649 O\n0.260706 0.661681 0.336407 O\n0.526684 0.601419 0.863410 O\n0.604897 0.211681 0.846225 O\n0.416700 0.073848 0.418322 O\n0.353573 0.298155 0.357979 O\n0.673265 0.994492 0.919526 O\n0.340152 0.017496 0.097125 O\n0.600385 0.685376 0.639233 O\n0.596330 0.926052 0.598754 O\n0.398745 0.791099 0.159837 O\n0.462388 0.374984 0.110514 O\n0.741626 0.345015 0.662699 O\n0.764168 0.176381 0.351471 O\n0.926946 0.579297 0.416649 O\n0.895136 0.818326 0.368064 O\n0.838601 0.512579 0.095733 O\n0.897434 0.300204 0.177014 O\n0.966650 0.881048 0.116445 O\n",
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"B",
"O"
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"volume": 487.719366527753,
"volume_molar": 6.249180162996087,
"formula_full": "Li7 Fe8 B8 O24",
"formula_reduced": "Li7Fe8(BO3)8",
"formula_anonymous": "A7B8C8D24",
"energy": -362.41959019,
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"updated_at": "2021-11-28T01:37:15.586000Z",
"spacegroup": 1
},
{
"id": "mp-849711",
"created_at": "2022-09-04T14:39:44.304814Z",
"structure_string": "Li4 V8 O4 F20\n1.0\n2.613416 4.859473 0.000000\n-2.613416 4.859473 0.000000\n0.000000 4.406699 17.233855\nLi V O F\n4 8 4 20\ndirect\n0.525696 0.629286 0.120749 Li\n0.009350 0.138155 0.615630 Li\n0.861845 0.990650 0.384370 Li\n0.370714 0.474304 0.879251 Li\n0.902747 0.981461 0.190147 V\n0.483983 0.636565 0.305046 V\n0.755067 0.888702 0.559920 V\n0.111298 0.244933 0.440080 V\n0.018539 0.097253 0.809853 V\n0.629631 0.723520 0.940683 V\n0.363435 0.516017 0.694954 V\n0.276480 0.370369 0.059317 V\n0.276294 0.780064 0.219973 O\n0.016603 0.983397 0.500000 O\n0.219936 0.723706 0.780027 O\n0.539854 0.460146 0.000000 O\n0.174274 0.573598 0.378152 F\n0.307334 0.200875 0.752713 F\n0.799125 0.692666 0.247287 F\n0.533081 0.274674 0.601953 F\n0.725326 0.466919 0.398047 F\n0.235680 0.955730 0.903551 F\n0.962439 0.471928 0.536281 F\n0.794133 0.284443 0.713377 F\n0.715557 0.205867 0.286623 F\n0.478532 0.952731 0.037331 F\n0.683618 0.057200 0.875915 F\n0.044270 0.764320 0.096449 F\n0.764609 0.500244 0.847287 F\n0.973930 0.744524 0.652889 F\n0.255476 0.026070 0.347111 F\n0.528072 0.037561 0.463719 F\n0.047269 0.521468 0.962669 F\n0.426402 0.825726 0.621848 F\n0.942800 0.316382 0.124085 F\n0.499756 0.235391 0.152713 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.335470364585199,
"density_atomic": 0.08224175159286327,
"volume": 437.7338675642213,
"volume_molar": 7.32248601636372,
"formula_full": "Li4 V8 O4 F20",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
"energy": -247.6845486,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.735000Z",
"spacegroup": 5
},
{
"id": "mp-849712",
"created_at": "2022-09-04T14:46:07.353234Z",
"structure_string": "Li6 V8 O6 F18\n1.0\n5.189679 0.000000 0.000000\n-2.557917 -4.916534 0.000000\n-2.244414 0.819796 -17.117755\nLi V O F\n6 8 6 18\ndirect\n0.935271 0.552171 0.316771 Li\n0.635910 0.325097 0.941151 Li\n0.327517 0.102313 0.548324 Li\n0.803971 0.828472 0.799176 Li\n0.687227 0.918622 0.449961 Li\n0.433329 0.826161 0.072325 Li\n0.979062 0.018018 0.002937 V\n0.747906 0.379138 0.128207 V\n0.533785 0.249277 0.750585 V\n0.503911 0.726026 0.247226 V\n0.758401 0.894908 0.632071 V\n0.248466 0.117013 0.380735 V\n0.036179 0.515127 0.494923 V\n0.214181 0.609194 0.870386 V\n0.788782 0.204703 0.033317 O\n0.701782 0.039178 0.720231 O\n0.687507 0.534505 0.216457 O\n0.809366 0.419048 0.846651 O\n0.171665 0.271718 0.467214 O\n0.274999 0.835992 0.441889 O\n0.727184 0.051660 0.187467 F\n0.742885 0.192365 0.558110 F\n0.719408 0.680412 0.056304 F\n0.703579 0.351229 0.399119 F\n0.831792 0.738785 0.532389 F\n0.800302 0.870494 0.348633 F\n0.311694 0.132245 0.093000 F\n0.774200 0.588037 0.693035 F\n0.226603 0.420865 0.308326 F\n0.670426 0.846694 0.903268 F\n0.208963 0.108564 0.653123 F\n0.191304 0.599511 0.148150 F\n0.344517 0.484258 0.782573 F\n0.331708 0.678047 0.592760 F\n0.292911 0.926702 0.285516 F\n0.255080 0.313220 0.937868 F\n0.238050 0.940732 0.815896 F\n0.171975 0.782008 0.971478 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3728550648868993,
"density_atomic": 0.0870036049074826,
"volume": 436.7635115856202,
"volume_molar": 6.9217140673697255,
"formula_full": "Li6 V8 O6 F18",
"formula_reduced": "Li3V4(OF3)3",
"formula_anonymous": "A3B3C4D9",
"energy": -260.77919642,
"energy_per_atom": -6.862610432105264,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:27.155000Z",
"spacegroup": 1
},
{
"id": "mp-849713",
"created_at": "2022-09-04T14:40:25.662239Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.612823 -0.007969 -0.016937\n-0.008804 5.635948 0.007441\n-0.049992 0.021101 15.378451\nMn O F\n12 14 10\ndirect\n0.035326 0.175856 0.406024 Mn\n0.022080 0.834429 0.245210 Mn\n0.990415 0.153233 0.079054 Mn\n0.010073 0.169318 0.746755 Mn\n0.982024 0.851152 0.580681 Mn\n0.051053 0.853802 0.913253 Mn\n0.495758 0.347423 0.586300 Mn\n0.487622 0.354010 0.925609 Mn\n0.497696 0.365969 0.255736 Mn\n0.497727 0.653391 0.085614 Mn\n0.517034 0.622877 0.419587 Mn\n0.485621 0.638409 0.756011 Mn\n0.237156 0.113984 0.299167 O\n0.202912 0.110308 0.635488 O\n0.235388 0.115614 0.971649 O\n0.208320 0.888540 0.133672 O\n0.227889 0.891033 0.804497 O\n0.286345 0.599441 0.314305 O\n0.290489 0.385891 0.475895 O\n0.282276 0.395975 0.816845 O\n0.287155 0.614934 0.976530 O\n0.716448 0.378758 0.030949 O\n0.715267 0.616875 0.194954 O\n0.729255 0.384040 0.358112 O\n0.728397 0.612081 0.528865 O\n0.712984 0.385704 0.695445 O\n0.256637 0.878907 0.467247 F\n0.243700 0.384755 0.150295 F\n0.227854 0.619791 0.640985 F\n0.763508 0.616434 0.868210 F\n0.740984 0.126791 0.192276 F\n0.777667 0.105725 0.515394 F\n0.782491 0.868078 0.360244 F\n0.777317 0.879835 0.013662 F\n0.767779 0.128708 0.859640 F\n0.729355 0.877928 0.695841 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.457625253996057,
"density_atomic": 0.09004576157918115,
"volume": 399.79671856452273,
"volume_molar": 6.687866984949059,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.89817182,
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"updated_at": "2021-11-28T01:34:52.258000Z",
"spacegroup": 1
},
{
"id": "mp-849717",
"created_at": "2022-09-04T14:39:48.200545Z",
"structure_string": "Li6 Mn8 P16 O56\n1.0\n9.687269 -0.006472 0.175243\n0.121753 9.670998 0.008720\n-2.164808 0.002267 10.837939\nLi Mn P O\n6 8 16 56\ndirect\n0.091293 0.103149 0.022044 Li\n0.417127 0.595937 0.976732 Li\n0.391221 0.206546 0.545330 Li\n0.906544 0.894754 0.978680 Li\n0.835826 0.581192 0.461324 Li\n0.889982 0.283451 0.551250 Li\n0.195064 0.920941 0.662972 Mn\n0.274688 0.220131 0.836385 Mn\n0.227504 0.714262 0.167466 Mn\n0.304175 0.429609 0.333034 Mn\n0.695678 0.580394 0.673657 Mn\n0.756366 0.293431 0.830869 Mn\n0.719580 0.774293 0.167416 Mn\n0.806870 0.072777 0.333278 Mn\n0.023518 0.441167 0.752761 P\n0.118438 0.709260 0.883226 P\n0.061985 0.930380 0.242781 P\n0.131510 0.152985 0.427604 P\n0.373637 0.648963 0.574682 P\n0.430460 0.424878 0.758337 P\n0.532407 0.062504 0.757187 P\n0.386703 0.213739 0.116939 P\n0.612642 0.791023 0.885194 P\n0.465715 0.937241 0.247690 P\n0.564156 0.569411 0.242628 P\n0.629059 0.346545 0.423448 P\n0.872982 0.857399 0.567526 P\n0.938487 0.067868 0.757738 P\n0.880930 0.288302 0.116926 P\n0.970039 0.561441 0.242029 P\n0.019004 0.417989 0.619178 O\n0.031730 0.852820 0.558668 O\n0.088944 0.071533 0.722985 O\n0.108332 0.334880 0.841463 O\n0.098616 0.586066 0.784366 O\n0.186231 0.824157 0.812970 O\n0.227548 0.656593 0.996138 O\n0.022199 0.253456 0.091039 O\n0.129974 0.069595 0.302313 O\n0.061155 0.938279 0.107252 O\n0.120750 0.553448 0.205295 O\n0.199531 0.291322 0.407648 O\n0.157532 0.809081 0.297911 O\n0.223828 0.073177 0.533231 O\n0.291144 0.570124 0.466604 O\n0.337343 0.305966 0.694179 O\n0.319042 0.794200 0.599326 O\n0.380627 0.055800 0.793210 O\n0.364060 0.566127 0.699206 O\n0.415066 0.423788 0.890580 O\n0.473363 0.759868 0.913894 O\n0.274394 0.163575 0.003027 O\n0.318206 0.330458 0.186758 O\n0.398639 0.088541 0.214650 O\n0.413084 0.578915 0.272903 O\n0.372855 0.838675 0.155646 O\n0.533942 0.092819 0.626486 O\n0.478462 0.337200 0.444201 O\n0.533653 0.650563 0.571006 O\n0.469071 0.912940 0.379711 O\n0.623650 0.159526 0.851358 O\n0.582686 0.415511 0.730168 O\n0.601484 0.912318 0.785695 O\n0.685164 0.673437 0.819823 O\n0.720251 0.839916 0.999743 O\n0.523324 0.243101 0.082679 O\n0.570504 0.584893 0.108878 O\n0.624535 0.421977 0.293278 O\n0.616419 0.937457 0.207861 O\n0.698065 0.206226 0.408639 O\n0.669735 0.677284 0.310224 O\n0.724548 0.434297 0.521716 O\n0.785224 0.940554 0.463753 O\n0.847710 0.192770 0.701907 O\n0.818059 0.712127 0.585901 O\n0.867171 0.454981 0.784087 O\n0.938883 0.058318 0.892266 O\n0.864763 0.932180 0.695643 O\n0.981019 0.742562 0.916811 O\n0.779229 0.340012 0.000749 O\n0.812942 0.174254 0.186973 O\n0.897510 0.413801 0.214365 O\n0.880069 0.664286 0.151904 O\n0.911586 0.922930 0.275229 O\n0.976499 0.167053 0.440650 O\n0.974776 0.587136 0.374581 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0515969929731592,
"density_atomic": 0.08439350581648165,
"volume": 1019.0357559859139,
"volume_molar": 7.1357869325816115,
"formula_full": "Li6 Mn8 P16 O56",
"formula_reduced": "Li3Mn4(P2O7)4",
"formula_anonymous": "A3B4C8D28",
"energy": -658.39449113,
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"updated_at": "2021-11-28T01:34:25.495000Z",
"spacegroup": 1
},
{
"id": "mp-849718",
"created_at": "2022-09-04T14:39:44.865368Z",
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{
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{
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{
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]
}