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{
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"results": [
{
"id": "mp-768397",
"created_at": "2022-09-04T14:39:41.238707Z",
"structure_string": "Li24 Ti5 Cr7 O36\n1.0\n5.069727 0.000000 0.000000\n-0.851179 9.752148 0.000000\n-2.521144 -1.899880 12.979256\nLi Ti Cr O\n24 5 7 36\ndirect\n0.170805 0.000153 0.831644 Li\n0.045456 0.999776 0.613902 Li\n0.997830 0.751282 0.249776 Li\n0.334246 0.750337 0.917665 Li\n0.048931 0.499026 0.112470 Li\n0.379848 0.500231 0.778998 Li\n0.170777 0.499358 0.333680 Li\n0.500296 0.500639 0.999735 Li\n0.283963 0.500821 0.554667 Li\n0.333172 0.250024 0.417478 Li\n0.508146 0.999717 0.498236 Li\n0.280653 0.999016 0.052621 Li\n0.614363 0.998395 0.719035 Li\n0.382698 0.998438 0.280212 Li\n0.719914 0.001753 0.948254 Li\n0.665517 0.749563 0.582930 Li\n0.709552 0.499297 0.445873 Li\n0.838984 0.500192 0.664686 Li\n0.623037 0.502034 0.222361 Li\n0.949117 0.499065 0.887151 Li\n0.666106 0.250275 0.082352 Li\n0.828425 0.999629 0.167644 Li\n0.000335 0.250065 0.750165 Li\n0.949740 0.000762 0.387733 Li\n0.107757 0.746720 0.472590 Ti\n0.221684 0.248430 0.191846 Ti\n0.444221 0.248915 0.640584 Ti\n0.778268 0.749580 0.806212 Ti\n0.777336 0.251327 0.306410 Ti\n0.110020 0.250314 0.968274 Cr\n0.225676 0.750853 0.695325 Cr\n0.559417 0.250916 0.864248 Cr\n0.446153 0.751575 0.134950 Cr\n0.550252 0.749498 0.358465 Cr\n0.889434 0.249927 0.527495 Cr\n0.893872 0.750826 0.030864 Cr\n0.000930 0.862580 0.931166 O\n0.073961 0.635083 0.784863 O\n0.004085 0.363180 0.430114 O\n0.141830 0.362329 0.643958 O\n0.258121 0.364876 0.883369 O\n0.332968 0.863028 0.597654 O\n0.068987 0.133600 0.284636 O\n0.183063 0.137442 0.522793 O\n0.409077 0.136069 0.949081 O\n0.135605 0.862129 0.141213 O\n0.270248 0.864511 0.380787 O\n0.472791 0.862601 0.810424 O\n0.335094 0.137311 0.739603 O\n0.197513 0.637190 0.026637 O\n0.399387 0.633259 0.451960 O\n0.521026 0.636837 0.690100 O\n0.337144 0.640234 0.238575 O\n0.667826 0.637162 0.906384 O\n0.332833 0.362238 0.093286 O\n0.666836 0.363117 0.764121 O\n0.476694 0.363866 0.310110 O\n0.603070 0.363942 0.547717 O\n0.802970 0.362623 0.974590 O\n0.664850 0.862107 0.258677 O\n0.522774 0.135763 0.189354 O\n0.737920 0.134224 0.619248 O\n0.864913 0.138037 0.859237 O\n0.592283 0.865370 0.049660 O\n0.806255 0.861795 0.474558 O\n0.929975 0.865730 0.715143 O\n0.663737 0.137622 0.406128 O\n0.742887 0.636021 0.116064 O\n0.852105 0.637567 0.355441 O\n0.997478 0.637643 0.572983 O\n0.929881 0.366802 0.215021 O\n0.996888 0.137385 0.068811 O\n",
"nsites": 72,
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"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.482712195721709,
"density_atomic": 0.11220128759117232,
"volume": 641.7038658446265,
"volume_molar": 5.3672652866006905,
"formula_full": "Li24 Ti5 Cr7 O36",
"formula_reduced": "Li24Ti5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -514.78018073,
"energy_per_atom": -7.149724732361111,
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"energy_uncorrected": -476.05518073,
"band_gap": 1.2071999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.065000Z",
"spacegroup": 1
},
{
"id": "mp-754832",
"created_at": "2022-09-04T14:39:41.293752Z",
"structure_string": "Li3 Co5 O1 F11\n1.0\n5.180601 -0.041122 0.057058\n-2.552105 1.551556 4.680204\n2.700577 -7.623018 4.720496\nLi Co O F\n3 5 1 11\ndirect\n0.022482 0.035200 0.999390 Li\n0.530531 0.298901 0.266230 Li\n0.508408 0.764303 0.760959 Li\n0.978071 0.495422 0.498020 Co\n0.312762 0.771829 0.146084 Co\n0.303086 0.232603 0.647615 Co\n0.770910 0.004755 0.401102 Co\n0.808510 0.507415 0.906521 Co\n0.602823 0.253865 0.457060 O\n0.079652 0.854774 0.352224 F\n0.223586 0.423944 0.288688 F\n0.208031 0.898643 0.802816 F\n0.406955 0.159272 0.042144 F\n0.377234 0.638198 0.542606 F\n0.098082 0.346564 0.847067 F\n0.911955 0.599672 0.103104 F\n0.596040 0.749821 0.950672 F\n0.709500 0.002332 0.195112 F\n0.709020 0.506285 0.709090 F\n0.892119 0.080602 0.608373 F\n",
"nsites": 20,
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"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.031251095596689,
"density_atomic": 0.08983560661118202,
"volume": 222.6288746127369,
"volume_molar": 6.70351210079146,
"formula_full": "Li3 Co5 O1 F11",
"formula_reduced": "Li3Co5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -115.94034451,
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"updated_at": "2021-11-28T01:34:33.053000Z",
"spacegroup": 1
},
{
"id": "mp-685249",
"created_at": "2022-09-04T14:39:41.411553Z",
"structure_string": "K12 Os6 O30\n1.0\n8.405953 0.000000 0.000000\n-0.153993 10.943889 0.000000\n-0.289867 -5.419416 9.594448\nK Os O\n12 6 30\ndirect\n0.996219 0.034189 0.698162 K\n0.010688 0.658688 0.956770 K\n0.737691 0.349451 0.682842 K\n0.256809 0.318380 0.656774 K\n0.268326 0.987656 0.994743 K\n0.442651 0.666458 0.619746 K\n0.997203 0.280313 0.310721 K\n0.742717 0.655992 0.321251 K\n0.234985 0.650610 0.329837 K\n0.487039 0.372182 0.028646 K\n0.554875 0.966022 0.342224 K\n0.736588 0.989034 0.985180 K\n0.500563 0.031199 0.696904 Os\n0.506274 0.674534 0.971731 Os\n0.003715 0.667841 0.635558 Os\n0.496375 0.304733 0.329189 Os\n0.992454 0.375822 0.020518 Os\n0.005483 0.954426 0.326052 Os\n0.000542 0.202703 0.998712 O\n0.685442 0.110746 0.786599 O\n0.322966 0.119669 0.776647 O\n0.004625 0.313614 0.833220 O\n0.493248 0.483312 0.867075 O\n0.325971 0.680250 0.882539 O\n0.688997 0.682339 0.898113 O\n0.509768 0.132185 0.604774 O\n0.010847 0.803512 0.818151 O\n0.964041 0.537998 0.688595 O\n0.046311 0.137847 0.453954 O\n0.492671 0.399284 0.519673 O\n0.488913 0.934257 0.793499 O\n0.816728 0.677961 0.566578 O\n0.674896 0.223199 0.341650 O\n0.312963 0.215227 0.314909 O\n0.966289 0.994026 0.188350 O\n0.128296 0.787573 0.604870 O\n0.119344 0.532999 0.499694 O\n0.496850 0.868878 0.534654 O\n0.495262 0.470384 0.328690 O\n0.510074 0.210910 0.139109 O\n0.853694 0.955915 0.441188 O\n0.978242 0.455900 0.210102 O\n0.941685 0.770533 0.215334 O\n0.204297 0.906878 0.336904 O\n0.175028 0.475235 0.048959 O\n0.805316 0.449165 0.015904 O\n0.510839 0.664477 0.130200 O\n0.505202 0.866694 0.073706 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.9330483125343996,
"density_atomic": 0.054382930575650516,
"volume": 882.6298894140799,
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"formula_full": "K12 Os6 O30",
"formula_reduced": "K2OsO5",
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"spacegroup": 1
},
{
"id": "mp-1212431",
"created_at": "2022-09-04T14:39:41.433941Z",
"structure_string": "K6 Al6 Si6 W8 O24\n1.0\n9.454405 0.000000 0.000000\n0.116060 9.555158 0.000000\n0.133329 0.042851 9.617239\nK Al Si W O\n6 6 6 8 24\ndirect\n0.195350 0.591555 0.875362 K\n0.641543 0.983168 0.342716 K\n0.149384 0.188816 0.481889 K\n0.223843 0.622084 0.402773 K\n0.717487 0.599491 0.898268 K\n0.767331 0.177900 0.846478 K\n0.718317 0.861578 0.657420 Al\n0.466098 0.360740 0.905650 Al\n0.471917 0.365159 0.403269 Al\n0.961977 0.618288 0.151119 Al\n0.977301 0.115074 0.150553 Al\n0.214185 0.858902 0.649144 Al\n0.471894 0.610051 0.650350 Si\n0.222006 0.370967 0.159867 Si\n0.469887 0.113275 0.644790 Si\n0.721173 0.362189 0.151189 Si\n0.964531 0.866403 0.905196 Si\n0.972448 0.876726 0.405343 Si\n0.834466 0.580497 0.432463 W\n0.322354 0.057053 0.197045 W\n0.956064 0.450600 0.678128 W\n0.109364 0.225519 0.836300 W\n0.349844 0.017955 0.902475 W\n0.630165 0.911820 0.004049 W\n0.374966 0.766116 0.104603 W\n0.786178 0.267026 0.484531 W\n0.325516 0.708023 0.648112 O\n0.619769 0.364760 0.012495 O\n0.629035 0.333978 0.298517 O\n0.611878 0.711200 0.656995 O\n0.803625 0.515221 0.161713 O\n0.959628 0.732724 0.304165 O\n0.836145 0.870021 0.512459 O\n0.328359 0.010056 0.667217 O\n0.319504 0.380713 0.299391 O\n0.804854 0.877646 0.825186 O\n0.122200 0.876033 0.489865 O\n0.474069 0.515793 0.508210 O\n0.468851 0.505685 0.788889 O\n0.961032 0.722458 0.999633 O\n0.448265 0.211702 0.509013 O\n0.468565 0.201478 0.796313 O\n0.960601 0.014320 0.305200 O\n0.973346 0.008040 0.999975 O\n0.610666 0.014348 0.633785 O\n0.090222 0.851303 0.787815 O\n0.835525 0.234174 0.134961 O\n0.316711 0.373925 0.016010 O\n0.138858 0.216003 0.180418 O\n0.109303 0.502840 0.157595 O\n",
"nsites": 50,
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],
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"density_atomic": 0.057550290520724336,
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"formula_full": "K6 Al6 Si6 W8 O24",
"formula_reduced": "K3Al3Si3(WO3)4",
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{
"id": "mp-768625",
"created_at": "2022-09-04T14:39:41.442602Z",
"structure_string": "Li6 Fe1 Co3 P6 O24\n1.0\n8.435906 0.000000 0.000000\n3.949741 7.532594 0.000000\n3.958303 2.408442 7.133428\nLi Fe Co P O\n6 1 3 6 24\ndirect\n0.978894 0.003820 0.995876 Li\n0.251708 0.649093 0.849344 Li\n0.519768 0.505280 0.493295 Li\n0.736294 0.349416 0.154204 Li\n0.345842 0.157888 0.731629 Li\n0.158759 0.736848 0.347305 Li\n0.146015 0.147876 0.146727 Fe\n0.855167 0.861681 0.853618 Co\n0.644850 0.647736 0.636421 Co\n0.351842 0.351362 0.350229 Co\n0.950226 0.552199 0.249024 P\n0.551741 0.251903 0.948947 P\n0.249426 0.952583 0.549011 P\n0.749515 0.042492 0.457898 P\n0.456550 0.749181 0.038689 P\n0.044398 0.461642 0.750191 P\n0.872031 0.508113 0.700761 O\n0.686333 0.881702 0.497983 O\n0.953263 0.734911 0.080249 O\n0.470449 0.696749 0.881529 O\n0.760081 0.569965 0.406709 O\n0.986421 0.387869 0.190921 O\n0.741939 0.095181 0.928733 O\n0.545259 0.422466 0.767375 O\n0.404727 0.758630 0.567224 O\n0.816373 0.002482 0.615509 O\n0.904680 0.066025 0.261223 O\n0.626268 0.804414 0.989653 O\n0.387509 0.188036 0.991443 O\n0.094153 0.931400 0.743422 O\n0.185744 0.991482 0.388326 O\n0.588456 0.234802 0.442550 O\n0.446091 0.586877 0.230620 O\n0.262542 0.907305 0.071903 O\n0.028797 0.616809 0.806787 O\n0.234720 0.438360 0.585817 O\n0.521252 0.309754 0.113031 O\n0.065159 0.265668 0.907196 O\n0.312955 0.111998 0.517340 O\n0.113806 0.517002 0.312292 O\n",
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"formula_full": "Li6 Fe1 Co3 P6 O24",
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{
"id": "mp-1209228",
"created_at": "2022-09-04T14:39:41.468635Z",
"structure_string": "Rb1 Li3 S2 O9\n1.0\n5.076044 0.020505 -0.017305\n0.023236 5.022528 -1.392002\n-0.023970 0.023435 8.353699\nRb Li S O\n1 3 2 9\ndirect\n0.509214 0.574628 0.221773 Rb\n0.504054 0.139953 0.594981 Li\n0.996899 0.985111 0.994935 Li\n0.007013 0.763432 0.598917 Li\n0.504560 0.740634 0.804903 S\n0.003272 0.163391 0.386773 S\n0.140703 0.061277 0.517181 O\n0.628007 0.814840 0.661356 O\n0.714815 0.119887 0.395856 O\n0.542695 0.450376 0.787496 O\n0.058766 0.451443 0.413457 O\n0.105056 0.015125 0.220687 O\n0.215734 0.798796 0.803728 O\n0.621711 0.894916 0.963659 O\n0.005603 0.355890 0.955997 O\n",
"nsites": 15,
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"elements": [
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"S",
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],
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"formula_full": "Rb1 Li3 S2 O9",
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{
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}