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{
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"results": [
{
"id": "mp-1174298",
"created_at": "2022-09-04T14:40:26.376367Z",
"structure_string": "Li8 Co6 O14\n1.0\n-2.872523 0.000000 0.000000\n-0.141468 -8.319792 0.000000\n1.070599 2.138876 10.265923\nLi Co O\n8 6 14\ndirect\n0.284004 0.144112 0.569696 Li\n0.568191 0.300427 0.137744 Li\n0.869657 0.425784 0.720231 Li\n0.715996 0.855888 0.430304 Li\n0.000000 0.000000 0.000000 Li\n0.130343 0.574216 0.279769 Li\n0.431809 0.699573 0.862256 Li\n0.000000 0.500000 0.000000 Li\n0.425575 0.225482 0.860682 Co\n0.574425 0.774518 0.139318 Co\n0.712450 0.357267 0.425314 Co\n0.287550 0.642733 0.574686 Co\n0.861013 0.932485 0.717546 Co\n0.138987 0.067515 0.282454 Co\n0.875996 0.180847 0.731757 O\n0.122817 0.317464 0.288317 O\n0.429571 0.439633 0.856092 O\n0.275590 0.895286 0.582126 O\n0.557558 0.018950 0.148890 O\n0.702734 0.608803 0.440052 O\n0.015559 0.754931 0.016887 O\n0.724410 0.104714 0.417874 O\n0.984441 0.245069 0.983113 O\n0.297266 0.391197 0.559948 O\n0.124004 0.819153 0.268243 O\n0.442442 0.981050 0.851110 O\n0.570429 0.560367 0.143908 O\n0.877183 0.682536 0.711683 O\n",
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"formula_full": "Li8 Co6 O14",
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"spacegroup": 2
},
{
"id": "mp-1320662",
"created_at": "2022-09-04T14:39:18.240440Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.760971 -0.000113 0.815849\n0.510107 9.958272 -1.726385\n-2.775452 -0.087903 9.394894\nLi Mn Co O\n10 4 2 16\ndirect\n0.499984 0.250165 0.999745 Li\n0.000007 0.249796 0.500250 Li\n0.500079 0.137940 0.255055 Li\n0.999984 0.140398 0.756684 Li\n0.000055 0.359796 0.243020 Li\n0.499907 0.361909 0.745087 Li\n0.499897 0.625043 0.245418 Li\n0.000019 0.626524 0.745995 Li\n0.000005 0.873399 0.253984 Li\n0.500092 0.875007 0.754550 Li\n0.500048 0.004692 0.506028 Mn\n0.499825 0.495256 0.493962 Mn\n0.000209 0.009249 0.006867 Mn\n0.000020 0.490831 0.993126 Mn\n0.999986 0.749947 0.499988 Co\n0.499973 0.750094 0.999996 Co\n0.000063 0.173368 0.121486 O\n0.500020 0.168840 0.621023 O\n0.499995 0.331087 0.379072 O\n0.999915 0.326787 0.878525 O\n0.499917 0.445663 0.106733 O\n0.999952 0.449498 0.607035 O\n0.000068 0.050346 0.393046 O\n0.500083 0.054474 0.893248 O\n0.999893 0.681687 0.113837 O\n0.499977 0.687660 0.606257 O\n0.500006 0.812149 0.393755 O\n0.000059 0.818465 0.886180 O\n0.500041 0.941707 0.114562 O\n0.000038 0.931173 0.609408 O\n0.999961 0.568598 0.390654 O\n0.499924 0.558452 0.885423 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.9264036631197974,
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"volume": 280.4013535141973,
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"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.72605819,
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"updated_at": "2021-11-28T01:34:40.554000Z",
"spacegroup": 10
},
{
"id": "mp-1192119",
"created_at": "2022-09-04T14:40:52.021359Z",
"structure_string": "Mg2 B4 H16\n1.0\n5.649109 0.000000 0.000000\n0.000000 5.649109 0.000000\n0.000000 0.000000 6.040818\nMg B H\n2 4 16\ndirect\n0.500000 0.500000 0.499702 Mg\n0.000000 0.000000 0.999702 Mg\n0.239401 0.760599 0.744097 B\n0.760599 0.239401 0.744097 B\n0.739401 0.739401 0.244097 B\n0.260599 0.260599 0.244097 B\n0.040259 0.699599 0.803006 H\n0.959741 0.300401 0.803006 H\n0.540259 0.800401 0.303006 H\n0.459741 0.199599 0.303006 H\n0.300401 0.959741 0.803006 H\n0.699599 0.040259 0.803006 H\n0.800401 0.540259 0.303006 H\n0.199599 0.459741 0.303006 H\n0.379636 0.620364 0.823450 H\n0.620364 0.379636 0.823450 H\n0.879636 0.879636 0.323450 H\n0.120364 0.120364 0.323450 H\n0.233489 0.766511 0.543891 H\n0.766511 0.233489 0.543891 H\n0.733489 0.733489 0.043891 H\n0.266511 0.266511 0.043891 H\n",
"nsites": 22,
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"elements": [
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"chemical_system": "B-H-Mg",
"density": 0.9301241977992818,
"density_atomic": 0.11412138149255768,
"volume": 192.77719663282124,
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"formula_full": "Mg2 B4 H16",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
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"spacegroup": 102
},
{
"id": "mp-23748",
"created_at": "2022-09-04T14:42:50.220409Z",
"structure_string": "Mg8 B8 H8 O24\n1.0\n10.492837 0.000000 0.000000\n0.000000 3.175661 0.000000\n0.000000 1.286050 12.622957\nMg B H O\n8 8 8 24\ndirect\n0.079302 0.706982 0.088162 Mg\n0.579302 0.293018 0.411838 Mg\n0.920698 0.293018 0.911838 Mg\n0.420698 0.706982 0.588162 Mg\n0.362429 0.232722 0.995102 Mg\n0.862429 0.767278 0.504898 Mg\n0.637571 0.767278 0.004898 Mg\n0.137571 0.232722 0.495102 Mg\n0.167990 0.759483 0.861712 B\n0.667990 0.240517 0.638288 B\n0.832010 0.240517 0.138288 B\n0.332010 0.759483 0.361712 B\n0.048086 0.627394 0.692969 B\n0.548086 0.372606 0.807031 B\n0.951914 0.372606 0.307031 B\n0.451914 0.627394 0.192969 B\n0.243500 0.137789 0.161834 H\n0.743500 0.862211 0.338166 H\n0.756500 0.862211 0.838166 H\n0.256500 0.137789 0.661834 H\n0.118209 0.683269 0.306715 H\n0.618209 0.316731 0.193285 H\n0.881791 0.316731 0.693285 H\n0.381791 0.683269 0.806715 H\n0.062508 0.777526 0.923943 O\n0.562508 0.222474 0.576057 O\n0.937492 0.222474 0.076057 O\n0.437492 0.777526 0.423943 O\n0.291542 0.769027 0.898375 O\n0.791542 0.230973 0.601625 O\n0.708458 0.230973 0.101625 O\n0.208458 0.769027 0.398375 O\n0.153989 0.731469 0.751465 O\n0.653989 0.268531 0.748535 O\n0.846011 0.268531 0.248535 O\n0.346011 0.731469 0.251465 O\n0.450137 0.601533 0.753671 O\n0.950137 0.398467 0.746329 O\n0.549863 0.398467 0.246329 O\n0.049863 0.601533 0.253671 O\n0.043759 0.720155 0.585407 O\n0.543759 0.279845 0.914593 O\n0.956241 0.279845 0.414593 O\n0.456241 0.720155 0.085407 O\n0.294727 0.203959 0.591724 O\n0.794727 0.796041 0.908276 O\n0.705273 0.796041 0.408276 O\n0.205273 0.203959 0.091724 O\n",
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"elements": [
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],
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"density": 2.6568144947410217,
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"volume": 420.61830093895475,
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"formula_full": "Mg8 B8 H8 O24",
"formula_reduced": "MgBHO3",
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"spacegroup": 14
},
{
"id": "mp-568523",
"created_at": "2022-09-04T14:40:08.780655Z",
"structure_string": "Li4 B4 H8\n1.0\n3.035072 0.000000 0.000000\n0.000000 5.622194 0.000000\n0.000000 0.000000 8.216988\nLi B H\n4 4 8\ndirect\n0.750000 0.850176 0.761809 Li\n0.750000 0.649824 0.261809 Li\n0.250000 0.350176 0.738191 Li\n0.250000 0.149824 0.238191 Li\n0.250000 0.422252 0.455554 B\n0.250000 0.077748 0.955554 B\n0.750000 0.922252 0.044446 B\n0.750000 0.577748 0.544446 B\n0.750000 0.432669 0.410529 H\n0.750000 0.720275 0.986781 H\n0.250000 0.279725 0.013219 H\n0.250000 0.220275 0.513219 H\n0.250000 0.567331 0.589471 H\n0.750000 0.779725 0.486781 H\n0.250000 0.932669 0.089471 H\n0.750000 0.067331 0.910529 H\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "B-H-Li",
"density": 0.9364437740733782,
"density_atomic": 0.11411231195746589,
"volume": 140.21274063717001,
"volume_molar": 5.277380377890062,
"formula_full": "Li4 B4 H8",
"formula_reduced": "LiBH2",
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"energy": -59.95023339,
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"spacegroup": 62
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{
"id": "mp-1175746",
"created_at": "2022-09-04T14:48:09.804696Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.154317 0.000000 0.000000\n-0.672587 6.408781 0.000000\n-0.669111 -1.118180 8.489355\nLi Mn Co O\n9 2 5 16\ndirect\n0.749652 0.553548 0.930018 Li\n0.248567 0.944468 0.564469 Li\n0.757315 0.318426 0.189573 Li\n0.245977 0.438921 0.060262 Li\n0.751233 0.810208 0.685296 Li\n0.252475 0.189735 0.320856 Li\n0.245979 0.674469 0.803914 Li\n0.750688 0.069745 0.445593 Li\n0.500128 0.374475 0.625404 Li\n0.000043 0.000447 0.998273 Mn\n0.999964 0.498569 0.502310 Mn\n0.999978 0.749921 0.250525 Co\n0.499369 0.129725 0.869641 Co\n0.500633 0.872955 0.127072 Co\n0.999755 0.249048 0.750957 Co\n0.500243 0.625628 0.375504 Co\n0.110151 0.731222 0.038733 O\n0.647693 0.109549 0.678353 O\n0.111917 0.482047 0.287411 O\n0.613485 0.608731 0.163690 O\n0.106370 0.976147 0.789753 O\n0.644157 0.371087 0.410247 O\n0.641823 0.868084 0.923131 O\n0.104120 0.231245 0.537191 O\n0.353790 0.377024 0.837407 O\n0.888534 0.770304 0.459394 O\n0.357059 0.127879 0.078672 O\n0.893233 0.269217 0.966182 O\n0.354204 0.644419 0.574523 O\n0.889583 0.018440 0.210773 O\n0.894797 0.520561 0.710704 O\n0.387084 0.893757 0.334165 O\n",
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"elements": [
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],
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -209.26612129,
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"spacegroup": 1
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{
"id": "mp-1201649",
"created_at": "2022-09-04T14:47:06.136785Z",
"structure_string": "Ti4 Be34\n1.0\n3.665035 -6.348026 0.000000\n3.665035 6.348026 0.000000\n0.000000 0.000000 7.157078\nTi Be\n4 34\ndirect\n0.000000 0.000000 0.250000 Ti\n0.000000 0.000000 0.750000 Ti\n0.333333 0.666667 0.750000 Ti\n0.666667 0.333333 0.250000 Ti\n0.333333 0.666667 0.397983 Be\n0.666667 0.333333 0.602017 Be\n0.666667 0.333333 0.897983 Be\n0.333333 0.666667 0.102017 Be\n0.500000 0.500000 0.500000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.330723 0.369635 0.250000 Be\n0.630365 0.961088 0.250000 Be\n0.038912 0.669277 0.250000 Be\n0.630365 0.669277 0.250000 Be\n0.038912 0.369635 0.250000 Be\n0.330723 0.961088 0.250000 Be\n0.669277 0.630365 0.750000 Be\n0.369635 0.038912 0.750000 Be\n0.961088 0.330723 0.750000 Be\n0.369635 0.330723 0.750000 Be\n0.961088 0.630365 0.750000 Be\n0.669277 0.038912 0.750000 Be\n0.164420 0.835580 0.514860 Be\n0.164420 0.328840 0.514860 Be\n0.671160 0.835580 0.514860 Be\n0.835580 0.164420 0.485140 Be\n0.835580 0.671160 0.485140 Be\n0.328840 0.164420 0.485140 Be\n0.835580 0.164420 0.014860 Be\n0.835580 0.671160 0.014860 Be\n0.328840 0.164420 0.014860 Be\n0.164420 0.835580 0.985140 Be\n0.164420 0.328840 0.985140 Be\n0.671160 0.835580 0.985140 Be\n",
"nsites": 38,
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"elements": [
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"density": 2.4825220675036297,
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"volume": 333.0293956136512,
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"formula_full": "Ti4 Be34",
"formula_reduced": "Ti2Be17",
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"energy": -166.27476622,
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"spacegroup": 194
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{
"id": "mp-1304644",
"created_at": "2022-09-04T14:39:49.267294Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.801695 0.093682 0.697616\n0.856664 19.935667 -0.673142\n0.184838 -0.031485 5.076707\nLi Mn Co O\n10 4 2 16\ndirect\n0.114993 0.377496 0.377101 Li\n0.635061 0.872486 0.872857 Li\n0.692072 0.059687 0.572028 Li\n0.181320 0.564041 0.068963 Li\n0.057910 0.190402 0.678231 Li\n0.568639 0.685905 0.180889 Li\n0.420492 0.322174 0.811416 Li\n0.937318 0.818444 0.309220 Li\n0.812627 0.431561 0.940769 Li\n0.329568 0.927825 0.438773 Li\n0.008241 0.993600 0.011679 Mn\n0.741556 0.256529 0.238909 Mn\n0.490925 0.498470 0.509236 Mn\n0.259325 0.751394 0.740108 Mn\n0.875020 0.624921 0.624833 Co\n0.374979 0.125074 0.125122 Co\n0.372147 0.028960 0.258979 O\n0.853838 0.535031 0.754862 O\n0.377719 0.221184 0.991410 O\n0.896288 0.714821 0.494680 O\n0.706623 0.159078 0.380522 O\n0.241199 0.655381 0.869896 O\n0.043342 0.091060 0.869791 O\n0.508820 0.594486 0.379726 O\n0.107871 0.278567 0.489179 O\n0.627446 0.773819 0.990116 O\n0.122702 0.476043 0.259369 O\n0.641983 0.971535 0.761285 O\n0.456121 0.417092 0.658772 O\n0.975630 0.911924 0.156411 O\n0.774323 0.338147 0.093882 O\n0.293902 0.832863 0.590984 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 3.925236102309148,
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"volume": 280.48475884908237,
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"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
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"spacegroup": 2
},
{
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