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{
"id": "mp-1216034",
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{
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{
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{
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"structure_string": "Li8 Co4 P4 H4 O20\n1.0\n-1.014808 5.121705 -1.764577\n-0.098096 -0.081514 7.519289\n10.157023 -0.010455 -3.525401\nLi Co P H O\n8 4 4 4 20\ndirect\n0.866879 0.158884 0.241441 Li\n0.867368 0.158819 0.741526 Li\n0.132636 0.841183 0.258475 Li\n0.133115 0.841113 0.758556 Li\n0.606859 0.298423 0.113801 Li\n0.606916 0.298062 0.613710 Li\n0.393088 0.701940 0.386291 Li\n0.393137 0.701571 0.886199 Li\n0.000000 0.500001 0.500000 Co\n0.000001 0.999999 0.000000 Co\n0.000000 0.500000 0.000001 Co\n0.000001 0.000001 0.500000 Co\n0.622916 0.756750 0.164522 P\n0.623210 0.756604 0.664502 P\n0.376792 0.243398 0.335499 P\n0.377082 0.243249 0.835478 P\n0.897665 0.631490 0.348005 H\n0.897801 0.631375 0.847857 H\n0.102194 0.368624 0.152142 H\n0.102338 0.368512 0.651994 H\n0.944621 0.274310 0.082619 O\n0.944640 0.274176 0.582560 O\n0.055363 0.725826 0.417439 O\n0.055376 0.725689 0.917379 O\n0.750815 0.593275 0.132230 O\n0.750961 0.593046 0.632140 O\n0.249041 0.406955 0.367861 O\n0.249183 0.406724 0.867772 O\n0.669685 0.335754 0.325414 O\n0.669975 0.335673 0.825461 O\n0.330022 0.664325 0.174540 O\n0.330317 0.664247 0.674587 O\n0.773754 0.925059 0.305511 O\n0.774241 0.924931 0.805458 O\n0.225762 0.075070 0.194543 O\n0.226243 0.074943 0.694489 O\n0.647808 0.857121 0.059332 O\n0.648022 0.856969 0.559304 O\n0.351982 0.143033 0.440698 O\n0.352188 0.142876 0.940666 O\n",
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{
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{
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"structure_string": "Na2 Y1 Hg1 F6\n1.0\n0.000000 4.689522 4.689522\n4.689522 0.000000 4.689522\n4.689522 4.689522 0.000000\nNa Y Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.768262 0.231738 0.231738 F\n0.231738 0.231738 0.768262 F\n0.231738 0.768262 0.768262 F\n0.231738 0.768262 0.231738 F\n0.768262 0.231738 0.768262 F\n0.768262 0.768262 0.231738 F\n",
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{
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"structure_string": "Tb2 P7 Rh12\n1.0\n-0.000969 0.000130 -3.875940\n-4.814340 -8.323364 -0.001441\n-4.815704 8.324519 -0.000496\nTb P Rh\n2 7 12\ndirect\n0.250920 0.667047 0.333688 Tb\n0.749080 0.332953 0.666312 Tb\n0.500000 0.000000 0.000000 P\n0.754980 0.882301 0.595343 P\n0.755486 0.405251 0.287195 P\n0.755452 0.713251 0.118218 P\n0.245020 0.117699 0.404657 P\n0.244514 0.594749 0.712805 P\n0.244548 0.286749 0.881782 P\n0.748014 0.111859 0.849419 Rh\n0.748571 0.150483 0.261527 Rh\n0.747804 0.738211 0.888735 Rh\n0.251986 0.888141 0.150581 Rh\n0.251429 0.849517 0.738473 Rh\n0.252196 0.261789 0.111265 Rh\n0.751114 0.618701 0.550964 Rh\n0.751197 0.449738 0.068455 Rh\n0.751351 0.932655 0.381649 Rh\n0.248886 0.381299 0.449036 Rh\n0.248803 0.550262 0.931545 Rh\n0.248649 0.067345 0.618351 Rh\n",
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"structure_string": "B84 O11\n1.0\n7.395700 0.000000 0.000000\n-3.328386 8.146086 0.000000\n-0.251907 -1.394888 11.721530\nB O\n84 11\ndirect\n0.090904 0.852528 0.950894 B\n0.225500 0.567672 0.989809 B\n0.430451 0.728997 0.949292 B\n0.848175 0.837288 0.898586 B\n0.194155 0.716635 0.904541 B\n0.436590 0.526228 0.950766 B\n0.234698 0.068859 0.983847 B\n0.543776 0.653677 0.837173 B\n0.197175 0.381612 0.904053 B\n0.472548 0.948645 0.756911 B\n0.098623 0.194578 0.954852 B\n0.386609 0.764856 0.808932 B\n0.051817 0.501640 0.874693 B\n0.390412 0.431452 0.808435 B\n0.661474 0.995886 0.663117 B\n0.855778 0.049177 0.903694 B\n0.147985 0.621620 0.762420 B\n0.505393 0.135734 0.844392 B\n0.709396 0.296353 0.805378 B\n0.791374 0.715512 0.714713 B\n0.998580 0.871744 0.665850 B\n0.061166 0.004184 0.867684 B\n0.356253 0.579088 0.724130 B\n0.150814 0.417403 0.763713 B\n0.416841 0.977924 0.610424 B\n0.475562 0.285447 0.758956 B\n0.764365 0.859758 0.621301 B\n0.007092 0.670366 0.669949 B\n0.712055 0.092212 0.807147 B\n0.806653 0.211369 0.694718 B\n0.112877 0.796655 0.553752 B\n0.767709 0.526168 0.623845 B\n0.666073 0.333162 0.664764 B\n0.957444 0.909144 0.524706 B\n0.333059 0.071189 0.728226 B\n0.625231 0.646452 0.592119 B\n0.961916 0.575427 0.526306 B\n0.425723 0.189571 0.615134 B\n0.717718 0.764701 0.478671 B\n0.080225 0.281900 0.558878 B\n0.357261 0.856827 0.430670 B\n0.283578 0.441541 0.518497 B\n0.631984 0.145598 0.579210 B\n0.925662 0.722181 0.441397 B\n0.722939 0.561346 0.481687 B\n0.049402 0.430497 0.472812 B\n0.286505 0.238200 0.521161 B\n0.568936 0.808904 0.387196 B\n0.380465 0.355666 0.407917 B\n0.663173 0.925902 0.270746 B\n0.049268 0.095757 0.474251 B\n0.331981 0.667952 0.339232 B\n0.238746 0.475205 0.375853 B\n0.190150 0.786940 0.307163 B\n0.907821 0.216505 0.443376 B\n0.239465 0.142754 0.377983 B\n0.521285 0.712587 0.242965 B\n0.282757 0.903442 0.192292 B\n0.002260 0.333999 0.328078 B\n0.645222 0.420592 0.276016 B\n0.564537 0.011276 0.380923 B\n0.937110 0.995051 0.132443 B\n0.848299 0.582010 0.236075 B\n0.214676 0.286459 0.283809 B\n0.491097 0.860871 0.155405 B\n0.287712 0.701284 0.196052 B\n0.006306 0.130979 0.332475 B\n0.330762 0.999489 0.336031 B\n0.608196 0.567597 0.192159 B\n0.852996 0.378063 0.237735 B\n0.141722 0.949168 0.096162 B\n0.947076 0.497624 0.125323 B\n0.899931 0.804709 0.044995 B\n0.612480 0.233497 0.191762 B\n0.520551 0.046189 0.240079 B\n0.801626 0.617992 0.096054 B\n0.455519 0.345592 0.163737 B\n0.763871 0.930215 0.016286 B\n0.804747 0.282513 0.095823 B\n0.562326 0.473150 0.049633 B\n0.150496 0.161506 0.100976 B\n0.773324 0.431614 0.010627 B\n0.568277 0.269916 0.051046 B\n0.907909 0.146809 0.049055 B\n0.445304 0.135188 0.963795 O\n0.836968 0.432561 0.891352 O\n0.020658 0.281657 0.677880 O\n0.123871 0.007061 0.749818 O\n0.411675 0.578019 0.604327 O\n0.977545 0.717615 0.321671 O\n0.593656 0.425019 0.395918 O\n0.695753 0.148927 0.461779 O\n0.874826 0.993299 0.250752 O\n0.161538 0.565344 0.109285 O\n0.553145 0.862940 0.036710 O\n",
"nsites": 95,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.549252372295334,
"density_atomic": 0.1345274856102314,
"volume": 706.1753928505361,
"volume_molar": 4.476513281046554,
"formula_full": "B84 O11",
"formula_reduced": "B84O11",
"formula_anonymous": "A11B84",
"energy": -675.63466584,
"energy_per_atom": -7.111943850947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -668.07766584,
"band_gap": 2.5780000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.522000Z",
"spacegroup": 1
},
{
"id": "mp-1175029",
"created_at": "2022-09-04T14:45:38.091879Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.979025 0.000000 0.000000\n-1.309901 7.510957 0.000000\n-1.252239 -0.494851 9.664903\nLi Mn Co O\n7 2 3 12\ndirect\n0.742282 0.743100 0.755515 Li\n0.909495 0.588562 0.238970 Li\n0.085114 0.415592 0.752780 Li\n0.262244 0.252175 0.252710 Li\n0.427432 0.087741 0.750378 Li\n0.564403 0.906850 0.243074 Li\n0.349568 0.670743 0.009867 Li\n0.992770 0.993669 0.000330 Mn\n0.166360 0.833150 0.500425 Mn\n0.494796 0.497784 0.500410 Co\n0.669703 0.346552 0.995271 Co\n0.838665 0.168320 0.499389 Co\n0.397246 0.892285 0.890264 O\n0.498538 0.698861 0.383212 O\n0.699421 0.520905 0.883952 O\n0.882480 0.369212 0.383909 O\n0.013775 0.209612 0.888897 O\n0.231391 0.040427 0.386076 O\n0.107711 0.628958 0.617611 O\n0.312897 0.439473 0.113225 O\n0.451400 0.297785 0.615490 O\n0.601547 0.121687 0.101512 O\n0.835707 0.966908 0.618403 O\n0.965055 0.809651 0.118331 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0485850998612944,
"density_atomic": 0.11097989728927812,
"volume": 216.25538125559848,
"volume_molar": 5.426334775119498,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.0005136,
"energy_per_atom": -6.541688066666667,
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"total_magnetization": 7.9999469,
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"updated_at": "2021-11-28T01:37:16.360000Z",
"spacegroup": 1
}
]
}