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{
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{
"id": "mp-778495",
"created_at": "2022-09-04T14:42:10.409555Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n-5.262789 0.000000 0.000000\n-0.033154 -9.116394 0.000000\n2.463046 4.264204 10.530256\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.031123 0.038968 0.416723 Li\n0.295135 0.284495 0.917142 Li\n0.481455 0.507621 0.667383 Li\n0.272448 0.244498 0.167999 Li\n0.529592 0.540729 0.417865 Li\n0.795261 0.784346 0.917943 Li\n0.980851 0.008915 0.668838 Li\n0.771822 0.744578 0.168363 Li\n0.023397 0.356541 0.383061 Mn\n0.272746 0.940367 0.883640 Mn\n0.244653 0.565309 0.133204 Mn\n0.523758 0.858506 0.386233 Mn\n0.770583 0.437212 0.881985 Mn\n0.744691 0.065138 0.133240 Mn\n0.975367 0.655777 0.633450 Mn\n0.471389 0.157317 0.632697 Fe\n0.024095 0.686047 0.375977 B\n0.265175 0.604391 0.875049 B\n0.236553 0.892034 0.125825 B\n0.470203 0.816598 0.626793 B\n0.524722 0.186797 0.376795 B\n0.764842 0.104246 0.874544 B\n0.736279 0.391933 0.125645 B\n0.973384 0.311462 0.624943 B\n0.019084 0.109304 0.860655 O\n0.097432 0.711646 0.845123 O\n0.173810 0.493969 0.917005 O\n0.081849 0.169493 0.612195 O\n0.099600 0.424861 0.596579 O\n0.237154 0.849702 0.667076 O\n0.268669 0.655367 0.345639 O\n0.519299 0.607903 0.859998 O\n0.595761 0.210230 0.843663 O\n0.404059 0.086823 0.419036 O\n0.404479 0.315366 0.361167 O\n0.675874 0.994121 0.917634 O\n0.337158 0.012478 0.095932 O\n0.571945 0.671505 0.610943 O\n0.599100 0.928919 0.598492 O\n0.404957 0.793960 0.167075 O\n0.468856 0.370162 0.110585 O\n0.737597 0.341457 0.663466 O\n0.769559 0.155211 0.346610 O\n0.903867 0.585349 0.418088 O\n0.902741 0.814755 0.361344 O\n0.836928 0.512236 0.095682 O\n0.904879 0.293949 0.167136 O\n0.969018 0.870608 0.111140 O\n",
"nsites": 48,
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"Mn",
"Fe",
"B",
"O"
],
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"volume": 505.21702168244303,
"volume_molar": 6.338516706082592,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
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"updated_at": "2021-11-28T01:35:38.674000Z",
"spacegroup": 1
},
{
"id": "mp-542078",
"created_at": "2022-09-04T14:42:06.440857Z",
"structure_string": "K8 La4 P8 Se28\n1.0\n7.342749 0.000000 0.000000\n0.000000 9.614468 0.000000\n0.000000 7.210715 21.132700\nK La P Se\n8 4 8 28\ndirect\n0.510068 0.752998 0.490909 K\n0.010068 0.247002 0.009091 K\n0.489932 0.247002 0.509091 K\n0.989932 0.752998 0.990909 K\n0.049408 0.841523 0.316964 K\n0.549408 0.158477 0.183036 K\n0.950592 0.158477 0.683036 K\n0.450592 0.841523 0.816964 K\n0.970596 0.344531 0.350071 La\n0.470596 0.655469 0.149929 La\n0.029404 0.655469 0.649929 La\n0.529404 0.344531 0.850071 La\n0.515780 0.574037 0.330460 P\n0.015780 0.425963 0.169540 P\n0.484220 0.425963 0.669540 P\n0.984220 0.574037 0.830460 P\n0.988519 0.038124 0.542586 P\n0.488519 0.961876 0.957414 P\n0.011481 0.961876 0.457414 P\n0.511481 0.038124 0.042585 P\n0.955655 0.277836 0.502702 Se\n0.455655 0.722164 0.997298 Se\n0.044345 0.722164 0.497298 Se\n0.544345 0.277836 0.002702 Se\n0.276916 0.513378 0.395057 Se\n0.776916 0.486622 0.104943 Se\n0.723084 0.486622 0.604943 Se\n0.223084 0.513378 0.895057 Se\n0.588003 0.413470 0.280113 Se\n0.088003 0.586530 0.219887 Se\n0.411997 0.586530 0.719887 Se\n0.911997 0.413470 0.780113 Se\n0.967415 0.209317 0.243525 Se\n0.467415 0.790683 0.256475 Se\n0.032585 0.790683 0.756475 Se\n0.532585 0.209317 0.743525 Se\n0.764142 0.043499 0.400225 Se\n0.264142 0.956501 0.099775 Se\n0.235858 0.956501 0.599775 Se\n0.735858 0.043499 0.900225 Se\n0.249469 0.076564 0.403441 Se\n0.749469 0.923436 0.096559 Se\n0.750531 0.923436 0.596559 Se\n0.250531 0.076564 0.903441 Se\n0.752846 0.579476 0.391507 Se\n0.252846 0.420524 0.108493 Se\n0.247154 0.420524 0.608493 Se\n0.747154 0.579476 0.891507 Se\n",
"nsites": 48,
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"elements": [
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"La",
"P",
"Se"
],
"chemical_system": "K-La-P-Se",
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"formula_full": "K8 La4 P8 Se28",
"formula_reduced": "K2LaP2Se7",
"formula_anonymous": "AB2C2D7",
"energy": -226.36687321,
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"updated_at": "2021-11-28T01:35:43.857000Z",
"spacegroup": 14
},
{
"id": "mp-1247081",
"created_at": "2022-09-04T14:42:16.543734Z",
"structure_string": "Na24 Ta8 N16\n1.0\n10.007981 0.000000 0.000000\n6.671988 9.435615 0.000000\n-6.671988 4.717808 8.171483\nNa Ta N\n24 8 16\ndirect\n0.192231 0.068706 0.966601 Na\n0.807769 0.760937 0.533399 Na\n0.807769 0.431294 0.774370 Na\n0.192231 0.739063 0.725630 Na\n0.259029 0.774370 0.294336 Na\n0.740971 0.725630 0.035306 Na\n0.259029 0.966601 0.464694 Na\n0.740971 0.533399 0.205664 Na\n0.670358 0.035306 0.739063 Na\n0.670358 0.294336 0.431294 Na\n0.329642 0.205664 0.760937 Na\n0.329642 0.464694 0.068706 Na\n0.807769 0.931294 0.033399 Na\n0.192231 0.239063 0.466601 Na\n0.192231 0.568706 0.225630 Na\n0.807769 0.260937 0.274370 Na\n0.740971 0.225630 0.705664 Na\n0.259029 0.274370 0.964694 Na\n0.740971 0.033399 0.535306 Na\n0.259029 0.466601 0.794336 Na\n0.329642 0.964694 0.260937 Na\n0.329642 0.705664 0.568706 Na\n0.670358 0.794336 0.239063 Na\n0.670358 0.535306 0.931294 Na\n0.198325 0.000000 0.698325 Ta\n0.801675 0.698325 0.801675 Ta\n0.801675 0.500000 0.500000 Ta\n0.198325 0.801675 0.000000 Ta\n0.801675 0.000000 0.301675 Ta\n0.198325 0.301675 0.198325 Ta\n0.198325 0.500000 0.500000 Ta\n0.801675 0.198325 0.000000 Ta\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.840809 0.750000 N\n0.500000 0.659191 0.250000 N\n0.000000 0.250000 0.590809 N\n0.000000 0.750000 0.909191 N\n0.818382 0.590809 0.659191 N\n0.181618 0.909191 0.840809 N\n0.500000 0.159191 0.250000 N\n0.500000 0.340809 0.750000 N\n0.000000 0.750000 0.409191 N\n0.000000 0.250000 0.090809 N\n0.181618 0.409191 0.340809 N\n0.818382 0.090809 0.159191 N\n",
"nsites": 48,
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"elements": [
"Na",
"Ta",
"N"
],
"chemical_system": "N-Na-Ta",
"density": 4.784734724433191,
"density_atomic": 0.06220476755082902,
"volume": 771.6450344546025,
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"formula_full": "Na24 Ta8 N16",
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"energy": -271.47524444,
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"updated_at": "2021-11-28T01:35:40.903000Z",
"spacegroup": 206
},
{
"id": "mp-1047802",
"created_at": "2022-09-04T14:42:12.458211Z",
"structure_string": "P8 W8 O32\n1.0\n2.623960 9.432315 0.000000\n-2.623960 9.432315 0.000000\n0.000000 8.553313 14.235711\nP W O\n8 8 32\ndirect\n0.477511 0.944502 0.642612 P\n0.785265 0.244083 0.880298 P\n0.522489 0.055498 0.357388 P\n0.244083 0.785265 0.380298 P\n0.944502 0.477511 0.142612 P\n0.055498 0.522489 0.857388 P\n0.214735 0.755917 0.119702 P\n0.755917 0.214735 0.619702 P\n0.377173 0.844685 0.512427 W\n0.155315 0.622827 0.987573 W\n0.622827 0.155315 0.487573 W\n0.000000 0.500000 0.500000 W\n0.844685 0.377173 0.012427 W\n0.690239 0.309761 0.250000 W\n0.309761 0.690239 0.750000 W\n0.500000 0.000000 0.000000 W\n0.238462 0.212709 0.426006 O\n0.712198 0.136033 0.586018 O\n0.212709 0.238462 0.926006 O\n0.577857 0.284041 0.954700 O\n0.697178 0.768157 0.425858 O\n0.671563 0.426896 0.788223 O\n0.715959 0.422143 0.545300 O\n0.937475 0.046177 0.366930 O\n0.422143 0.715959 0.045300 O\n0.863967 0.287802 0.913982 O\n0.581991 0.152238 0.368190 O\n0.941992 0.447010 0.238646 O\n0.287802 0.863967 0.413982 O\n0.046177 0.937475 0.866930 O\n0.761538 0.787291 0.573994 O\n0.418009 0.847762 0.631810 O\n0.447010 0.941992 0.738646 O\n0.284041 0.577857 0.454700 O\n0.152238 0.581991 0.868190 O\n0.058008 0.552990 0.761354 O\n0.953823 0.062525 0.133070 O\n0.768157 0.697178 0.925858 O\n0.062525 0.953823 0.633070 O\n0.426896 0.671563 0.288223 O\n0.136033 0.712198 0.086018 O\n0.787291 0.761538 0.073994 O\n0.552990 0.058008 0.261354 O\n0.231843 0.302822 0.074142 O\n0.302822 0.231843 0.574142 O\n0.573104 0.328437 0.711777 O\n0.328437 0.573104 0.211777 O\n0.847762 0.418009 0.131810 O\n",
"nsites": 48,
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],
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"formula_full": "P8 W8 O32",
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{
"id": "mp-778991",
"created_at": "2022-09-04T14:42:15.685401Z",
"structure_string": "Li4 Mn4 P8 H4 O28\n1.0\n0.410633 -0.953623 7.381726\n8.891585 5.689891 0.544844\n-4.003941 5.963500 -0.750181\nLi Mn P H O\n4 4 8 4 28\ndirect\n0.104277 0.285294 0.113087 Li\n0.103917 0.785398 0.612738 Li\n0.895696 0.714732 0.886884 Li\n0.896099 0.214571 0.387308 Li\n0.696778 0.009692 0.719290 Mn\n0.303222 0.990306 0.280710 Mn\n0.696351 0.509834 0.219215 Mn\n0.303756 0.490115 0.780814 Mn\n0.680410 0.284121 0.963551 P\n0.679878 0.784185 0.463176 P\n0.319567 0.715879 0.036457 P\n0.320126 0.215809 0.536803 P\n0.139445 0.582707 0.298622 P\n0.139540 0.082792 0.798607 P\n0.860590 0.417294 0.701423 P\n0.860427 0.917215 0.201357 P\n0.694595 0.586523 0.618138 H\n0.694625 0.086532 0.118227 H\n0.305432 0.413478 0.381861 H\n0.305341 0.913477 0.881766 H\n0.627072 0.143756 0.936387 O\n0.626863 0.643741 0.436197 O\n0.372904 0.856251 0.063606 O\n0.373165 0.356251 0.563793 O\n0.171636 0.104644 0.012765 O\n0.171711 0.604655 0.512780 O\n0.828308 0.895370 0.987199 O\n0.828338 0.395336 0.487257 O\n0.844248 0.307709 0.132350 O\n0.843625 0.808033 0.632040 O\n0.155717 0.692301 0.867683 O\n0.156386 0.191972 0.367928 O\n0.523794 0.377207 0.983522 O\n0.523101 0.877182 0.482872 O\n0.476182 0.622795 0.016482 O\n0.476899 0.122806 0.517116 O\n0.232802 0.452721 0.251879 O\n0.232735 0.952804 0.751794 O\n0.767222 0.547287 0.748129 O\n0.767234 0.047200 0.248191 O\n0.743462 0.310525 0.770143 O\n0.743161 0.810436 0.269819 O\n0.256543 0.689482 0.229890 O\n0.256822 0.189566 0.730147 O\n0.057551 0.406936 0.821132 O\n0.057352 0.906737 0.321111 O\n0.942465 0.593065 0.178926 O\n0.942627 0.093274 0.678829 O\n",
"nsites": 48,
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"elements": [
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"formula_full": "Li4 Mn4 P8 H4 O28",
"formula_reduced": "LiMnP2HO7",
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"spacegroup": 2
},
{
"id": "mp-779520",
"created_at": "2022-09-04T14:42:16.501693Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.240255 0.000000 0.000000\n0.080954 6.075435 0.000000\n0.327085 2.169586 16.174970\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.846660 0.063728 0.389375 Li\n0.151619 0.435452 0.109576 Li\n0.651595 0.186830 0.859481 Li\n0.348422 0.313168 0.640857 Li\n0.651540 0.688662 0.357999 Li\n0.348246 0.812339 0.141227 Li\n0.847773 0.563765 0.891416 Li\n0.151417 0.936453 0.609203 Li\n0.668411 0.271675 0.041488 Mn\n0.167849 0.024017 0.790282 Mn\n0.332087 0.226933 0.459965 Mn\n0.166427 0.522257 0.290266 Mn\n0.831960 0.475507 0.709757 Mn\n0.667892 0.774100 0.540095 Mn\n0.331974 0.725118 0.959868 Mn\n0.839613 0.976276 0.208654 Fe\n0.329047 0.037758 0.296588 B\n0.829569 0.285384 0.547750 B\n0.670714 0.462734 0.202706 B\n0.170441 0.214672 0.952394 B\n0.830775 0.784952 0.049203 B\n0.329876 0.535292 0.797948 B\n0.169329 0.715597 0.451700 B\n0.670062 0.964665 0.702095 B\n0.589423 0.012157 0.307827 O\n0.184129 0.169201 0.344599 O\n0.713061 0.169616 0.491060 O\n0.288723 0.330234 0.008617 O\n0.787257 0.081009 0.758389 O\n0.818729 0.327224 0.156429 O\n0.317911 0.079741 0.905771 O\n0.089834 0.262836 0.561393 O\n0.410211 0.486763 0.188986 O\n0.909937 0.237623 0.939386 O\n0.681207 0.419870 0.594052 O\n0.212858 0.419312 0.741522 O\n0.787530 0.578414 0.259173 O\n0.318005 0.581025 0.405233 O\n0.091384 0.762830 0.061565 O\n0.589790 0.513230 0.811431 O\n0.909619 0.738061 0.438330 O\n0.683455 0.918664 0.097202 O\n0.180993 0.670186 0.844221 O\n0.205142 0.925839 0.239752 O\n0.711913 0.672002 0.992192 O\n0.287024 0.830402 0.508451 O\n0.818472 0.829506 0.655836 O\n0.410094 0.986923 0.688693 O\n",
"nsites": 48,
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"formula_full": "Li8 Mn7 Fe1 B8 O24",
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"energy": -379.66055918,
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},
{
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{
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{
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"structure_string": "Li8 Mn4 P8 O28\n1.0\n13.878424 0.000000 0.000000\n0.000000 5.132317 0.000000\n0.000000 0.359273 8.025636\nLi Mn P O\n8 4 8 28\ndirect\n0.092135 0.180830 0.861212 Li\n0.690796 0.743919 0.831132 Li\n0.190796 0.756081 0.668868 Li\n0.592135 0.319170 0.638788 Li\n0.407865 0.680830 0.361212 Li\n0.809204 0.243919 0.331132 Li\n0.309204 0.256081 0.168868 Li\n0.907865 0.819170 0.138788 Li\n0.836390 0.210382 0.770611 Mn\n0.336390 0.289618 0.729389 Mn\n0.663610 0.710382 0.270611 Mn\n0.163610 0.789618 0.229389 Mn\n0.674709 0.239597 0.035859 P\n0.027222 0.297991 0.220948 P\n0.527222 0.202009 0.279052 P\n0.174709 0.260403 0.464141 P\n0.325291 0.760403 0.964141 P\n0.972778 0.702009 0.779052 P\n0.472778 0.797991 0.720948 P\n0.825291 0.739597 0.535859 P\n0.703437 0.528590 0.044767 O\n0.561487 0.226144 0.080981 O\n0.101542 0.141915 0.121332 O\n0.727492 0.062588 0.165412 O\n0.296563 0.471410 0.955233 O\n0.438513 0.773856 0.919019 O\n0.898458 0.858085 0.878668 O\n0.272508 0.937412 0.834588 O\n0.687643 0.141179 0.858672 O\n0.968415 0.406516 0.822638 O\n0.072144 0.821899 0.781095 O\n0.572144 0.678101 0.718905 O\n0.468415 0.093484 0.677362 O\n0.772508 0.562588 0.665412 O\n0.187643 0.358821 0.641328 O\n0.398458 0.641915 0.621332 O\n0.938513 0.726144 0.580981 O\n0.796563 0.028590 0.544767 O\n0.203437 0.971410 0.455233 O\n0.061487 0.273856 0.419019 O\n0.601542 0.358085 0.378668 O\n0.812357 0.641179 0.358672 O\n0.227492 0.437412 0.334588 O\n0.531585 0.906516 0.322638 O\n0.427856 0.321899 0.281095 O\n0.927856 0.178101 0.218905 O\n0.031585 0.593484 0.177362 O\n0.312357 0.858821 0.141328 O\n",
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{
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{
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{
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]
}