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{
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"results": [
{
"id": "mp-1207885",
"created_at": "2022-09-04T14:44:10.101062Z",
"structure_string": "Y6 Mg4 Si6 O26\n1.0\n4.727680 -8.188582 0.000000\n4.727680 8.188582 0.000000\n0.000000 0.000000 6.614463\nY Mg Si O\n6 4 6 26\ndirect\n0.754411 0.759362 0.750000 Y\n0.245589 0.240638 0.250000 Y\n0.004951 0.245589 0.750000 Y\n0.995049 0.754411 0.250000 Y\n0.240638 0.995049 0.750000 Y\n0.759362 0.004951 0.250000 Y\n0.333333 0.666667 0.016790 Mg\n0.666667 0.333333 0.983210 Mg\n0.666667 0.333333 0.516790 Mg\n0.333333 0.666667 0.483210 Mg\n0.597643 0.974948 0.750000 Si\n0.402357 0.025052 0.250000 Si\n0.377305 0.402357 0.750000 Si\n0.622695 0.597643 0.250000 Si\n0.025052 0.622695 0.750000 Si\n0.974948 0.377305 0.250000 Si\n0.398007 0.865168 0.750000 O\n0.601993 0.134832 0.250000 O\n0.467162 0.601993 0.750000 O\n0.532838 0.398007 0.250000 O\n0.134832 0.532838 0.750000 O\n0.865168 0.467162 0.250000 O\n0.669304 0.916594 0.940201 O\n0.330696 0.083406 0.059799 O\n0.247290 0.330696 0.940201 O\n0.330696 0.083406 0.440201 O\n0.752710 0.669304 0.059799 O\n0.669304 0.916594 0.559799 O\n0.083406 0.752710 0.940201 O\n0.752710 0.669304 0.440201 O\n0.916594 0.247290 0.059799 O\n0.247290 0.330696 0.559799 O\n0.916594 0.247290 0.440201 O\n0.083406 0.752710 0.559799 O\n0.828263 0.497986 0.750000 O\n0.171737 0.502014 0.250000 O\n0.669723 0.171737 0.750000 O\n0.330277 0.828263 0.250000 O\n0.502014 0.330277 0.750000 O\n0.497986 0.669723 0.250000 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
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"formula_full": "Y6 Mg4 Si6 O26",
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},
{
"id": "mp-778827",
"created_at": "2022-09-04T14:39:38.430721Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.325498 0.000000 0.000000\n0.124375 9.097301 0.000000\n0.375685 0.245956 10.320463\nLi Mn B O\n4 8 8 24\ndirect\n0.839748 0.000700 0.660391 Li\n0.359594 0.513447 0.672445 Li\n0.361161 0.492369 0.161666 Li\n0.153334 0.979563 0.344140 Li\n0.855106 0.317809 0.634695 Mn\n0.853074 0.689950 0.124780 Mn\n0.638103 0.811258 0.872709 Mn\n0.667765 0.164452 0.382623 Mn\n0.336020 0.846928 0.620506 Mn\n0.358051 0.169053 0.134496 Mn\n0.150284 0.340575 0.890514 Mn\n0.153336 0.652215 0.384929 Mn\n0.842648 0.655685 0.636009 B\n0.835043 0.348721 0.134314 B\n0.654846 0.161951 0.872454 B\n0.666383 0.833747 0.371890 B\n0.326831 0.177917 0.631326 B\n0.332956 0.829258 0.124252 B\n0.169365 0.683010 0.875192 B\n0.166854 0.316962 0.373428 B\n0.928488 0.697496 0.935269 O\n0.946432 0.301243 0.449175 O\n0.807121 0.952586 0.398058 O\n0.785042 0.287249 0.821654 O\n0.784420 0.713003 0.309231 O\n0.728347 0.026353 0.839739 O\n0.722918 0.786892 0.683828 O\n0.712293 0.529943 0.632442 O\n0.716383 0.480529 0.124268 O\n0.709010 0.223010 0.181812 O\n0.581190 0.176701 0.591284 O\n0.571656 0.817724 0.062683 O\n0.440957 0.193744 0.951275 O\n0.413883 0.825000 0.412173 O\n0.285768 0.813622 0.834793 O\n0.274176 0.550318 0.855712 O\n0.276534 0.445948 0.344795 O\n0.272461 0.183139 0.324187 O\n0.223049 0.311293 0.676135 O\n0.232341 0.960784 0.155169 O\n0.215044 0.695673 0.156936 O\n0.184480 0.056569 0.622242 O\n0.092648 0.666641 0.591528 O\n0.091008 0.333202 0.095761 O\n",
"nsites": 44,
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"elements": [
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"B",
"O"
],
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"volume": 500.0022647246514,
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"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
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"spacegroup": 1
},
{
"id": "mp-780617",
"created_at": "2022-09-04T14:47:04.453947Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.300094 0.000000 0.000000\n2.372661 5.295457 0.000000\n2.446159 1.015775 17.818664\nLi Mn B O\n4 8 8 24\ndirect\n0.820009 0.779152 0.389804 Li\n0.179991 0.220848 0.610196 Li\n0.324832 0.024814 0.140575 Li\n0.675168 0.975186 0.859425 Li\n0.285904 0.773017 0.473304 Mn\n0.715788 0.717324 0.029838 Mn\n0.714096 0.226983 0.526696 Mn\n0.217091 0.465530 0.280236 Mn\n0.284212 0.282676 0.970162 Mn\n0.782909 0.534470 0.719764 Mn\n0.785338 0.019216 0.223264 Mn\n0.214662 0.980784 0.776736 Mn\n0.698900 0.562047 0.193947 B\n0.200204 0.819784 0.937769 B\n0.807407 0.684795 0.553899 B\n0.192593 0.315205 0.446101 B\n0.301100 0.437953 0.806053 B\n0.704622 0.061806 0.690354 B\n0.295378 0.938194 0.309646 B\n0.799796 0.180216 0.062231 B\n0.443831 0.868327 0.369950 O\n0.609749 0.600107 0.538576 O\n0.073401 0.871607 0.304208 O\n0.858160 0.856532 0.497030 O\n0.550178 0.659086 0.134175 O\n0.956428 0.590920 0.612738 O\n0.651784 0.376674 0.244280 O\n0.129822 0.660142 0.992095 O\n0.390251 0.399893 0.461424 O\n0.886571 0.655293 0.212778 O\n0.348216 0.623326 0.755720 O\n0.043572 0.409080 0.387262 O\n0.449822 0.340914 0.865825 O\n0.141840 0.143468 0.502970 O\n0.586197 0.105564 0.051645 O\n0.113429 0.344707 0.787222 O\n0.371940 0.075595 0.247212 O\n0.870178 0.339858 0.007905 O\n0.556169 0.131673 0.630050 O\n0.949629 0.093052 0.123126 O\n0.628060 0.924405 0.752788 O\n0.413803 0.894436 0.948355 O\n0.926599 0.128393 0.695792 O\n0.050371 0.906948 0.876874 O\n",
"nsites": 44,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.11365356703095,
"density_atomic": 0.08798132941184804,
"volume": 500.1061053991612,
"volume_molar": 6.844794003748056,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
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},
{
"id": "mp-555559",
"created_at": "2022-09-04T14:48:18.794829Z",
"structure_string": "Sm12 Nb4 Se12 O16\n1.0\n6.949777 0.000000 0.000000\n0.000000 7.810405 0.000000\n0.000000 0.000000 14.990149\nSm Nb Se O\n12 4 12 16\ndirect\n0.713475 0.506652 0.846603 Sm\n0.283305 0.250000 0.917659 Sm\n0.286525 0.493348 0.153397 Sm\n0.786525 0.493348 0.346603 Sm\n0.213475 0.993348 0.653397 Sm\n0.786525 0.006652 0.346603 Sm\n0.213475 0.506652 0.653397 Sm\n0.713475 0.993348 0.846603 Sm\n0.286525 0.006652 0.153397 Sm\n0.783305 0.250000 0.582341 Sm\n0.716695 0.750000 0.082341 Sm\n0.216695 0.750000 0.417659 Sm\n0.675026 0.250000 0.067751 Nb\n0.324974 0.750000 0.932249 Nb\n0.824974 0.750000 0.567751 Nb\n0.175026 0.250000 0.432249 Nb\n0.997005 0.250000 0.771640 Se\n0.050749 0.750000 0.797502 Se\n0.002995 0.750000 0.228360 Se\n0.449251 0.250000 0.297502 Se\n0.497005 0.250000 0.728360 Se\n0.550749 0.750000 0.702498 Se\n0.500000 0.000000 0.500000 Se\n0.949251 0.250000 0.202498 Se\n0.502995 0.750000 0.271640 Se\n0.000000 0.500000 0.000000 Se\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.357653 0.750000 0.062058 O\n0.386373 0.526594 0.886117 O\n0.857653 0.750000 0.437942 O\n0.386373 0.973406 0.886117 O\n0.867781 0.250000 0.431836 O\n0.613627 0.473406 0.113883 O\n0.632219 0.750000 0.931836 O\n0.886373 0.973406 0.613883 O\n0.113627 0.026594 0.386117 O\n0.367781 0.250000 0.068164 O\n0.132219 0.750000 0.568164 O\n0.613627 0.026594 0.113883 O\n0.113627 0.473406 0.386117 O\n0.642347 0.250000 0.937942 O\n0.142347 0.250000 0.562058 O\n0.886373 0.526594 0.613883 O\n",
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"elements": [
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"Nb",
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"formula_full": "Sm12 Nb4 Se12 O16",
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"spacegroup": 62
},
{
"id": "mp-777822",
"created_at": "2022-09-04T14:41:09.444587Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.388641 0.000000 0.000000\n0.024376 9.021246 0.000000\n0.440900 0.149847 10.237621\nLi Mn B O\n4 8 8 24\ndirect\n0.133902 0.992974 0.923636 Li\n0.601226 0.514014 0.323583 Li\n0.655476 0.492952 0.828500 Li\n0.859191 0.019018 0.590204 Li\n0.131328 0.300844 0.367992 Mn\n0.171614 0.649757 0.868024 Mn\n0.360148 0.809608 0.124058 Mn\n0.337785 0.156035 0.623199 Mn\n0.667091 0.862061 0.368232 Mn\n0.646500 0.171871 0.876425 Mn\n0.843417 0.349797 0.116115 Mn\n0.860122 0.681121 0.618364 Mn\n0.161943 0.656660 0.369130 B\n0.173555 0.318821 0.871694 B\n0.330357 0.159693 0.117237 B\n0.330219 0.822897 0.619897 B\n0.668515 0.189397 0.378921 B\n0.675570 0.829884 0.868162 B\n0.831301 0.693988 0.125800 B\n0.835182 0.326676 0.628819 B\n0.068511 0.703280 0.068095 O\n0.050828 0.289822 0.557724 O\n0.197825 0.274828 0.180088 O\n0.234682 0.024642 0.101581 O\n0.189757 0.947955 0.618678 O\n0.223183 0.687509 0.657629 O\n0.254835 0.519026 0.365424 O\n0.297723 0.777909 0.313925 O\n0.274269 0.179632 0.837815 O\n0.318722 0.440452 0.873053 O\n0.419861 0.188273 0.416523 O\n0.436509 0.809298 0.924519 O\n0.566037 0.199946 0.061553 O\n0.585499 0.828679 0.582372 O\n0.713126 0.562281 0.142753 O\n0.711067 0.826345 0.162768 O\n0.707069 0.198825 0.683746 O\n0.773793 0.321571 0.328458 O\n0.750469 0.464222 0.648011 O\n0.810427 0.067976 0.401004 O\n0.789744 0.701136 0.812832 O\n0.794854 0.961635 0.866298 O\n0.922704 0.689521 0.427181 O\n0.917918 0.326780 0.907071 O\n",
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"formula_full": "Li4 Mn8 B8 O24",
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"updated_at": "2021-11-28T01:35:15.568000Z",
"spacegroup": 1
},
{
"id": "mp-12159",
"created_at": "2022-09-04T14:42:26.532796Z",
"structure_string": "Na16 P8 O24 F8\n1.0\n5.504788 0.000000 0.000000\n0.000000 7.025124 0.000000\n0.000000 0.000000 19.231484\nNa P O F\n16 8 24 8\ndirect\n0.257564 0.420247 0.039330 Na\n0.757564 0.079753 0.960670 Na\n0.742436 0.920247 0.460670 Na\n0.242436 0.579753 0.539330 Na\n0.284227 0.061268 0.191358 Na\n0.784227 0.438732 0.808642 Na\n0.715773 0.561268 0.308642 Na\n0.215773 0.938732 0.691358 Na\n0.246693 0.711020 0.877954 Na\n0.746693 0.788980 0.122046 Na\n0.753307 0.211020 0.622046 Na\n0.253307 0.288980 0.377954 Na\n0.238158 0.220786 0.866034 Na\n0.738158 0.279214 0.133966 Na\n0.761842 0.720786 0.633966 Na\n0.261842 0.779214 0.366034 Na\n0.198482 0.526551 0.211702 P\n0.698482 0.973449 0.788298 P\n0.801518 0.026551 0.288298 P\n0.301518 0.473449 0.711702 P\n0.240126 0.979736 0.031226 P\n0.740126 0.520264 0.968774 P\n0.759874 0.479736 0.468774 P\n0.259874 0.020264 0.531226 P\n0.314186 0.381265 0.163160 O\n0.685814 0.881265 0.336840 O\n0.814186 0.118735 0.836840 O\n0.185814 0.618735 0.663160 O\n0.217323 0.478446 0.787075 O\n0.717323 0.021554 0.212925 O\n0.782677 0.978446 0.712925 O\n0.282677 0.521554 0.287075 O\n0.015279 0.965743 0.562426 O\n0.515279 0.534257 0.437574 O\n0.984721 0.465743 0.937574 O\n0.484721 0.034257 0.062426 O\n0.277709 0.004257 0.452538 O\n0.777709 0.495743 0.547462 O\n0.722291 0.504257 0.047462 O\n0.222291 0.995743 0.952538 O\n0.477117 0.938887 0.570486 O\n0.977117 0.561113 0.429514 O\n0.522883 0.438887 0.929514 O\n0.022883 0.061113 0.070486 O\n0.574283 0.447885 0.701738 O\n0.074283 0.052115 0.298262 O\n0.425717 0.947885 0.798262 O\n0.925717 0.552115 0.201738 O\n0.316176 0.730457 0.183959 F\n0.816176 0.769543 0.816041 F\n0.683824 0.230457 0.316041 F\n0.183824 0.269543 0.683959 F\n0.282380 0.250720 0.544608 F\n0.717620 0.750720 0.955392 F\n0.782380 0.249280 0.455392 F\n0.217620 0.749280 0.044608 F\n",
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"volume": 743.7164547664295,
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"formula_full": "Na16 P8 O24 F8",
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},
{
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"formation_energy_per_atom": null,
"energy_uncorrected": -330.09582117,
"band_gap": 2.2481,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9986777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.375000Z",
"spacegroup": 14
}
]
}