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{
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"results": [
{
"id": "mp-849652",
"created_at": "2022-09-04T14:45:11.533472Z",
"structure_string": "Li3 Ti2 Cu3 O10\n1.0\n5.128651 -0.033305 0.192835\n-1.271612 5.159853 -0.151457\n-1.381679 -2.642727 7.130683\nLi Ti Cu O\n3 2 3 10\ndirect\n0.207526 0.910339 0.385016 Li\n0.500000 0.500000 0.500000 Li\n0.792474 0.089661 0.614984 Li\n0.123380 0.698436 0.689631 Ti\n0.876620 0.301564 0.310369 Ti\n0.000000 0.500000 0.000000 Cu\n0.703532 0.875510 0.908436 Cu\n0.296468 0.124490 0.091564 Cu\n0.047253 0.051417 0.843703 O\n0.315237 0.735266 0.952011 O\n0.100258 0.315162 0.531801 O\n0.202073 0.478304 0.212137 O\n0.470725 0.852294 0.663861 O\n0.529275 0.147706 0.336139 O\n0.797927 0.521696 0.787863 O\n0.899742 0.684838 0.468199 O\n0.684763 0.264734 0.047989 O\n0.952747 0.948582 0.156297 O\n",
"nsites": 18,
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"elements": [
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"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-Ti",
"density": 4.118612283227961,
"density_atomic": 0.0955612252113453,
"volume": 188.36091689061965,
"volume_molar": 6.301866417766517,
"formula_full": "Li3 Ti2 Cu3 O10",
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"updated_at": "2021-11-28T01:36:51.308000Z",
"spacegroup": 2
},
{
"id": "mp-849655",
"created_at": "2022-09-04T14:39:38.565543Z",
"structure_string": "Li12 Mn8 P16 O56\n1.0\n9.841430 0.000000 0.000000\n0.063610 9.852212 0.000000\n2.620458 0.037589 11.082614\nLi Mn P O\n12 8 16 56\ndirect\n0.830556 0.574513 0.541857 Li\n0.911709 0.890238 0.027268 Li\n0.658333 0.093255 0.957024 Li\n0.587196 0.394315 0.971766 Li\n0.664318 0.078103 0.458599 Li\n0.349289 0.934142 0.531245 Li\n0.412874 0.607322 0.031164 Li\n0.148808 0.413547 0.958891 Li\n0.346650 0.908442 0.042778 Li\n0.087368 0.104942 0.970459 Li\n0.174813 0.412704 0.451605 Li\n0.115083 0.719987 0.550286 Li\n0.800099 0.076337 0.667015 Mn\n0.741903 0.784107 0.824418 Mn\n0.756231 0.287403 0.178164 Mn\n0.702442 0.575930 0.325680 Mn\n0.298711 0.422114 0.671211 Mn\n0.246166 0.715598 0.824235 Mn\n0.252187 0.216825 0.179439 Mn\n0.201872 0.925033 0.326319 Mn\n0.975078 0.547560 0.755607 P\n0.880897 0.292181 0.891053 P\n0.936815 0.068245 0.241199 P\n0.877190 0.849283 0.424397 P\n0.622750 0.351928 0.576187 P\n0.562008 0.568350 0.757233 P\n0.477906 0.954204 0.755219 P\n0.619243 0.792078 0.111170 P\n0.382111 0.205799 0.892630 P\n0.524439 0.048917 0.245457 P\n0.437058 0.429949 0.242170 P\n0.380284 0.647646 0.420456 P\n0.122170 0.149209 0.578262 P\n0.061390 0.931663 0.756417 P\n0.116636 0.707013 0.109436 P\n0.021587 0.453666 0.247898 P\n0.980540 0.580028 0.624718 O\n0.967783 0.157613 0.568957 O\n0.913641 0.919217 0.729103 O\n0.893405 0.650308 0.846073 O\n0.897383 0.403814 0.782894 O\n0.821405 0.168088 0.839227 O\n0.770666 0.348097 0.001049 O\n0.980040 0.732166 0.077573 O\n0.883478 0.920619 0.294525 O\n0.938980 0.062616 0.107853 O\n0.866959 0.463336 0.226303 O\n0.819890 0.707002 0.413142 O\n0.827174 0.173445 0.304335 O\n0.785446 0.941464 0.518109 O\n0.715671 0.440347 0.479794 O\n0.669528 0.674974 0.695254 O\n0.678599 0.207012 0.588382 O\n0.632220 0.968435 0.778252 O\n0.622842 0.421699 0.705521 O\n0.556793 0.563391 0.890949 O\n0.521580 0.224118 0.924371 O\n0.723188 0.860350 0.000687 O\n0.678766 0.669877 0.164605 O\n0.598055 0.902880 0.219362 O\n0.582993 0.412984 0.270908 O\n0.611042 0.145620 0.148357 O\n0.477567 0.919402 0.628115 O\n0.532842 0.651416 0.431410 O\n0.470132 0.345530 0.565459 O\n0.520257 0.079691 0.374598 O\n0.395280 0.861450 0.855726 O\n0.416316 0.584315 0.726404 O\n0.405765 0.102453 0.779333 O\n0.316971 0.331547 0.847055 O\n0.276626 0.136240 0.999871 O\n0.480207 0.774566 0.077953 O\n0.438890 0.434805 0.108950 O\n0.378675 0.578959 0.292532 O\n0.374725 0.036509 0.216492 O\n0.318493 0.791197 0.416205 O\n0.329073 0.327129 0.308000 O\n0.279825 0.564611 0.517838 O\n0.213082 0.059763 0.482144 O\n0.162044 0.822431 0.687819 O\n0.177708 0.292717 0.589285 O\n0.126309 0.529990 0.780454 O\n0.063592 0.932355 0.888688 O\n0.122008 0.078447 0.707578 O\n0.021659 0.274602 0.920873 O\n0.223786 0.635871 0.003003 O\n0.187063 0.828041 0.157235 O\n0.091569 0.601152 0.222479 O\n0.104357 0.360101 0.146981 O\n0.082223 0.087764 0.269569 O\n0.029590 0.837616 0.439139 O\n0.025078 0.419836 0.375005 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9582486680178426,
"density_atomic": 0.08561574967471682,
"volume": 1074.5686436145115,
"volume_molar": 7.033916987096592,
"formula_full": "Li12 Mn8 P16 O56",
"formula_reduced": "Li3Mn2(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -698.8282308700001,
"energy_per_atom": -7.595959031195653,
"energy_above_hull": null,
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"energy_uncorrected": -647.01223087,
"band_gap": 0.1725000000000001,
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"updated_at": "2021-11-28T01:34:25.638000Z",
"spacegroup": 1
},
{
"id": "mp-849656",
"created_at": "2022-09-04T14:40:12.134489Z",
"structure_string": "Li5 Co4 Si6 O20\n1.0\n5.341272 0.000000 0.000000\n-2.645188 4.722654 0.000000\n-0.056569 -1.406998 16.993013\nLi Co Si O\n5 4 6 20\ndirect\n0.157801 0.593954 0.761261 Li\n0.172032 0.508144 0.446242 Li\n0.819409 0.494180 0.551777 Li\n0.836919 0.394635 0.249571 Li\n0.663967 0.498721 0.045952 Li\n0.173110 0.175654 0.581417 Co\n0.013231 0.185610 0.082673 Co\n0.009361 0.824948 0.911910 Co\n0.812748 0.808670 0.408778 Co\n0.862075 0.001715 0.748777 Si\n0.510501 0.841886 0.602015 Si\n0.700292 0.173417 0.901965 Si\n0.328644 0.839941 0.098295 Si\n0.471335 0.154217 0.403814 Si\n0.142124 0.999051 0.249922 Si\n0.099849 0.215498 0.691646 O\n0.045964 0.187421 0.198687 O\n0.543577 0.821086 0.698604 O\n0.796032 0.854992 0.561198 O\n0.219060 0.556803 0.566872 O\n0.376421 0.901773 0.897308 O\n0.911397 0.099347 0.954484 O\n0.329128 0.543732 0.069505 O\n0.474470 0.859072 0.413088 O\n0.833484 0.227871 0.813545 O\n0.239773 0.809107 0.190121 O\n0.496068 0.133975 0.588512 O\n0.712527 0.467157 0.935524 O\n0.069656 0.862630 0.051656 O\n0.632602 0.131811 0.088669 O\n0.770991 0.434426 0.437403 O\n0.192835 0.148903 0.449486 O\n0.436000 0.200207 0.308113 O\n0.935454 0.792625 0.795100 O\n0.892082 0.766111 0.298162 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.940049411418596,
"density_atomic": 0.08165200085127802,
"volume": 428.64840585779933,
"volume_molar": 7.375374390357932,
"formula_full": "Li5 Co4 Si6 O20",
"formula_reduced": "Li5Co4(Si3O10)2",
"formula_anonymous": "A4B5C6D20",
"energy": -257.04062184,
"energy_per_atom": -7.344017766857142,
"energy_above_hull": null,
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"energy_uncorrected": -236.74862184,
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"updated_at": "2021-11-28T01:34:48.830000Z",
"spacegroup": 1
},
{
"id": "mp-849657",
"created_at": "2022-09-04T14:43:09.560311Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.713981 0.136401 -0.010565\n0.151239 5.751750 -0.016807\n-0.029145 -0.050727 15.635182\nMn O F\n12 10 14\ndirect\n0.991309 0.152066 0.412780 Mn\n0.039729 0.833798 0.243535 Mn\n0.020672 0.175131 0.087997 Mn\n0.032576 0.169160 0.748399 Mn\n0.007377 0.853539 0.578089 Mn\n0.012639 0.847148 0.909590 Mn\n0.484084 0.318223 0.595698 Mn\n0.505486 0.350703 0.919310 Mn\n0.505502 0.361027 0.255117 Mn\n0.495911 0.637061 0.087167 Mn\n0.482967 0.650199 0.414126 Mn\n0.488877 0.641145 0.752122 Mn\n0.206661 0.108498 0.639079 O\n0.239897 0.882086 0.140045 O\n0.215745 0.890026 0.464866 O\n0.233558 0.888323 0.801823 O\n0.294142 0.395755 0.147582 O\n0.283616 0.617243 0.307005 O\n0.285688 0.396929 0.813725 O\n0.718726 0.385122 0.026560 O\n0.719267 0.383270 0.363217 O\n0.720271 0.379689 0.696815 O\n0.231771 0.119903 0.307884 F\n0.237338 0.117056 0.970517 F\n0.251896 0.380066 0.483704 F\n0.243997 0.608082 0.640733 F\n0.254989 0.612202 0.975712 F\n0.762139 0.614586 0.192172 F\n0.707404 0.625332 0.525054 F\n0.732073 0.617147 0.866356 F\n0.771403 0.115657 0.200476 F\n0.749973 0.119234 0.517329 F\n0.784588 0.878541 0.346628 F\n0.762834 0.879760 0.024125 F\n0.782048 0.130012 0.855366 F\n0.742845 0.866282 0.689294 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.254178722880353,
"density_atomic": 0.08498613327430929,
"volume": 423.5985167580574,
"volume_molar": 7.086027482345113,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.52620008,
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"updated_at": "2021-11-28T01:36:02.506000Z",
"spacegroup": 1
},
{
"id": "mp-849659",
"created_at": "2022-09-04T14:45:59.434383Z",
"structure_string": "Li10 Mn8 P16 O56\n1.0\n9.710306 -0.013735 -0.046287\n0.115149 9.718527 -0.003126\n-2.418367 -0.006114 11.005195\nLi Mn P O\n10 8 16 56\ndirect\n0.170409 0.424365 0.540098 Li\n0.408950 0.608466 0.973686 Li\n0.337279 0.922164 0.460870 Li\n0.646678 0.060702 0.526104 Li\n0.589501 0.392602 0.030537 Li\n0.852780 0.587277 0.956831 Li\n0.649266 0.089048 0.044095 Li\n0.918438 0.906032 0.972331 Li\n0.825189 0.587437 0.453182 Li\n0.883493 0.280686 0.548139 Li\n0.199500 0.923728 0.672518 Mn\n0.259700 0.211861 0.829566 Mn\n0.232671 0.720746 0.172355 Mn\n0.299752 0.425266 0.323927 Mn\n0.700717 0.576723 0.672711 Mn\n0.766125 0.278485 0.831550 Mn\n0.740268 0.785365 0.174331 Mn\n0.799894 0.074728 0.324913 Mn\n0.028762 0.446326 0.757641 P\n0.118867 0.712760 0.887561 P\n0.066467 0.926778 0.242503 P\n0.123497 0.148389 0.425623 P\n0.377768 0.646207 0.574918 P\n0.436849 0.428210 0.759271 P\n0.521376 0.054243 0.755971 P\n0.377734 0.210295 0.110477 P\n0.615312 0.792564 0.892864 P\n0.472538 0.944711 0.245062 P\n0.563618 0.572840 0.239735 P\n0.620872 0.350875 0.418660 P\n0.878840 0.850364 0.579411 P\n0.932261 0.072448 0.757583 P\n0.891079 0.288520 0.108179 P\n0.975547 0.552167 0.245965 P\n0.019706 0.419011 0.624033 O\n0.035272 0.841560 0.573427 O\n0.080322 0.084871 0.729176 O\n0.116405 0.340892 0.845038 O\n0.105587 0.589802 0.787161 O\n0.177393 0.829883 0.825162 O\n0.225948 0.659705 0.003707 O\n0.028586 0.265287 0.076920 O\n0.121973 0.073996 0.295829 O\n0.068080 0.915385 0.109387 O\n0.128742 0.550684 0.217533 O\n0.182823 0.290883 0.413269 O\n0.179629 0.819539 0.308656 O\n0.213133 0.054644 0.522399 O\n0.288417 0.557043 0.475501 O\n0.326965 0.317243 0.702051 O\n0.320845 0.791663 0.588301 O\n0.366626 0.046639 0.781831 O\n0.369914 0.571970 0.701971 O\n0.441762 0.437085 0.894037 O\n0.476033 0.769234 0.922861 O\n0.274381 0.159416 0.994050 O\n0.321581 0.331270 0.173893 O\n0.394461 0.088715 0.210245 O\n0.419731 0.590769 0.272799 O\n0.385533 0.837836 0.159953 O\n0.521421 0.083220 0.626603 O\n0.466503 0.345370 0.427124 O\n0.534632 0.653820 0.570259 O\n0.486548 0.929320 0.379253 O\n0.609493 0.150996 0.853584 O\n0.583736 0.412909 0.726536 O\n0.594831 0.904937 0.784259 O\n0.687613 0.670587 0.843082 O\n0.724590 0.859684 0.004975 O\n0.523746 0.229097 0.086435 O\n0.564402 0.566899 0.105879 O\n0.627960 0.425665 0.292759 O\n0.623845 0.950670 0.209564 O\n0.682298 0.205108 0.410250 O\n0.675804 0.680804 0.300855 O\n0.721469 0.432645 0.517449 O\n0.789244 0.938952 0.479985 O\n0.830337 0.186042 0.688125 O\n0.822501 0.704979 0.592498 O\n0.876228 0.458554 0.787020 O\n0.917253 0.078376 0.888158 O\n0.871011 0.925628 0.706479 O\n0.974721 0.731113 0.915149 O\n0.777157 0.356329 0.997881 O\n0.815726 0.170830 0.160360 O\n0.906286 0.404260 0.216971 O\n0.881797 0.650586 0.149399 O\n0.917600 0.911262 0.271505 O\n0.968639 0.161664 0.437243 O\n0.976170 0.580322 0.376405 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0417598580924237,
"density_atomic": 0.0867479829540451,
"volume": 1037.4880998406345,
"volume_molar": 6.942110415628038,
"formula_full": "Li10 Mn8 P16 O56",
"formula_reduced": "Li5Mn4(P2O7)4",
"formula_anonymous": "A4B5C8D28",
"energy": -684.55440473,
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"updated_at": "2021-11-28T01:37:19.949000Z",
"spacegroup": 1
},
{
"id": "mp-849661",
"created_at": "2022-09-04T14:45:56.299308Z",
"structure_string": "La8 Nb8 N8 O20\n1.0\n5.711933 0.000000 0.000000\n-0.017305 8.027449 0.000000\n-0.008322 -2.005728 13.613618\nLa Nb N O\n8 8 8 20\ndirect\n0.340952 0.135253 0.571370 La\n0.761032 0.223116 0.907939 La\n0.253049 0.280667 0.122577 La\n0.779680 0.351810 0.389126 La\n0.274128 0.660860 0.608472 La\n0.747739 0.724947 0.878677 La\n0.262513 0.775979 0.095757 La\n0.837922 0.859014 0.431779 La\n0.279199 0.063438 0.316103 Nb\n0.751946 0.019521 0.117938 Nb\n0.783343 0.401064 0.674873 Nb\n0.258705 0.472799 0.885729 Nb\n0.750808 0.534442 0.122585 Nb\n0.290753 0.590881 0.321341 Nb\n0.242637 0.970567 0.881381 Nb\n0.787822 0.924594 0.672869 Nb\n0.451226 0.030501 0.184148 N\n0.689201 0.180432 0.698730 N\n0.445300 0.563614 0.180814 N\n0.559106 0.871416 0.570885 N\n0.819548 0.774862 0.104148 N\n0.193537 0.826306 0.303817 N\n0.949471 0.976468 0.821301 N\n0.050558 0.913374 0.586787 N\n0.546001 0.087035 0.407108 O\n0.324441 0.226288 0.889990 O\n0.054720 0.135366 0.425766 O\n0.049904 0.049015 0.019407 O\n0.965040 0.118313 0.224655 O\n0.076807 0.376019 0.612576 O\n0.946097 0.435855 0.821488 O\n0.677637 0.274120 0.082545 O\n0.343080 0.331720 0.305856 O\n0.585211 0.410061 0.559058 O\n0.530769 0.532576 0.977876 O\n0.452414 0.501967 0.776014 O\n0.955825 0.495665 0.228834 O\n0.043172 0.459435 0.015719 O\n0.074148 0.586028 0.435878 O\n0.847369 0.672403 0.701794 O\n0.176109 0.726836 0.914642 O\n0.576141 0.620238 0.389669 O\n0.450899 0.875266 0.779667 O\n0.549022 0.959869 0.982312 O\n",
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"elements": [
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"O"
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"formula_full": "La8 Nb8 N8 O20",
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"id": "mp-849672",
"created_at": "2022-09-04T14:45:29.793475Z",
"structure_string": "Mn12 O2 F22\n1.0\n16.220877 0.000000 0.000000\n0.000000 4.964305 0.000000\n0.000000 4.891443 5.887994\nMn O F\n12 2 22\ndirect\n0.668445 0.846471 0.143670 Mn\n0.495953 0.159591 0.829293 Mn\n0.329099 0.831722 0.187088 Mn\n0.001060 0.825241 0.169235 Mn\n0.828120 0.153469 0.832836 Mn\n0.167930 0.175515 0.830245 Mn\n0.832070 0.175515 0.330245 Mn\n0.171880 0.153469 0.332836 Mn\n0.504047 0.159591 0.329293 Mn\n0.331555 0.846471 0.643670 Mn\n0.670901 0.831722 0.687088 Mn\n0.998940 0.825241 0.669235 Mn\n0.718133 0.880550 0.910468 O\n0.281867 0.880550 0.410468 O\n0.557216 0.666120 0.109748 F\n0.891664 0.659867 0.105668 F\n0.223139 0.672609 0.114632 F\n0.384502 0.875024 0.874270 F\n0.058033 0.881414 0.889710 F\n0.393914 0.340104 0.391690 F\n0.556722 0.109102 0.608119 F\n0.720082 0.348521 0.392124 F\n0.890641 0.131024 0.602684 F\n0.061198 0.330097 0.391358 F\n0.228488 0.113556 0.617164 F\n0.442784 0.666120 0.609748 F\n0.615498 0.875024 0.374270 F\n0.776861 0.672609 0.614632 F\n0.108336 0.659867 0.605668 F\n0.941967 0.881414 0.389710 F\n0.443278 0.109102 0.108119 F\n0.771512 0.113556 0.117164 F\n0.606086 0.340104 0.891690 F\n0.279918 0.348521 0.892124 F\n0.109359 0.131024 0.102684 F\n0.938802 0.330097 0.891358 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.884782650054217,
"density_atomic": 0.075928068949456,
"volume": 474.132958971531,
"volume_molar": 7.931376160782957,
"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -263.86001631,
"energy_per_atom": -7.3294448975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.30601631,
"band_gap": 0.2607999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0007252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.556000Z",
"spacegroup": 7
}
]
}