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{
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"results": [
{
"id": "mp-1097487",
"created_at": "2022-09-04T14:48:00.856327Z",
"structure_string": "Mn1 Nb2 Mo1\n1.0\n-4.923585 6.150991 9.935697\n4.923585 -6.150991 9.935697\n4.923585 6.150991 -9.935697\nMn Nb Mo\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.263196 0.263196 Nb\n0.000000 0.736804 0.736804 Nb\n0.000000 0.500000 0.500000 Mo\n",
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"formula_full": "Mn1 Nb2 Mo1",
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{
"id": "mp-987456",
"created_at": "2022-09-04T14:48:00.872605Z",
"structure_string": "Sc7 C1 Br12\n1.0\n8.033102 0.000000 0.000000\n0.000000 11.360521 0.000000\n0.000000 -5.680261 9.838500\nSc C Br\n7 1 12\ndirect\n0.478219 0.478219 0.521781 Sc\n0.977716 0.713948 0.089489 Sc\n0.713948 0.910511 0.022284 Sc\n0.910511 0.977716 0.286052 Sc\n0.294702 0.103900 0.961034 Sc\n0.103900 0.038966 0.705298 Sc\n0.038966 0.294702 0.896100 Sc\n0.000570 0.000570 0.999430 C\n0.076909 0.694962 0.772987 Br\n0.694962 0.227013 0.923091 Br\n0.227013 0.076909 0.305038 Br\n0.841638 0.619581 0.454112 Br\n0.619581 0.545888 0.158362 Br\n0.545888 0.841638 0.380419 Br\n0.311018 0.780953 0.074627 Br\n0.780953 0.925373 0.688982 Br\n0.925373 0.311018 0.219047 Br\n0.466003 0.149049 0.612719 Br\n0.149049 0.387281 0.533997 Br\n0.387281 0.466003 0.850951 Br\n",
"nsites": 20,
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"elements": [
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"C",
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],
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"formula_full": "Sc7 C1 Br12",
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"updated_at": "2021-11-28T01:38:26.197000Z",
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},
{
"id": "mp-1047021",
"created_at": "2022-09-04T14:48:00.895934Z",
"structure_string": "Ca4 Nb4 Co2 O16\n1.0\n3.184896 9.504413 0.000000\n-3.184896 9.504413 0.000000\n0.000000 0.136812 5.475114\nCa Nb Co O\n4 4 2 16\ndirect\n0.887025 0.529984 0.255950 Ca\n0.470016 0.112975 0.244050 Ca\n0.112975 0.470016 0.744050 Ca\n0.529984 0.887025 0.755950 Ca\n0.042547 0.736268 0.250242 Nb\n0.263732 0.957453 0.249758 Nb\n0.957453 0.263732 0.749758 Nb\n0.736268 0.042547 0.750242 Nb\n0.643380 0.356620 0.250000 Co\n0.356620 0.643380 0.750000 Co\n0.056963 0.804770 0.587494 O\n0.195230 0.943037 0.912506 O\n0.943037 0.195230 0.412506 O\n0.804770 0.056963 0.087494 O\n0.299097 0.587488 0.079038 O\n0.412512 0.700903 0.420962 O\n0.700903 0.412512 0.920962 O\n0.587488 0.299097 0.579038 O\n0.879965 0.755235 0.000203 O\n0.244765 0.120035 0.499797 O\n0.467341 0.165103 0.843532 O\n0.834897 0.532659 0.656468 O\n0.532659 0.834897 0.156468 O\n0.165103 0.467341 0.343532 O\n0.755235 0.879965 0.500203 O\n0.120035 0.244765 0.999797 O\n",
"nsites": 26,
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"O"
],
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"density_atomic": 0.0784385634017192,
"volume": 331.4696097484893,
"volume_molar": 7.677525567567965,
"formula_full": "Ca4 Nb4 Co2 O16",
"formula_reduced": "Ca2Nb2CoO8",
"formula_anonymous": "AB2C2D8",
"energy": -216.95443885,
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"spacegroup": 15
},
{
"id": "mp-763655",
"created_at": "2022-09-04T14:48:00.909085Z",
"structure_string": "Li4 Mn12 O24\n1.0\n0.012377 -4.148403 -4.269488\n0.027034 4.130071 -4.251069\n12.463923 0.031126 4.202315\nLi Mn O\n4 12 24\ndirect\n0.870176 0.614664 0.245558 Li\n0.467021 0.714864 0.419593 Li\n0.119955 0.374906 0.751015 Li\n0.212058 0.969090 0.918994 Li\n0.995579 0.493819 0.000342 Mn\n0.497105 0.493989 0.996776 Mn\n0.339644 0.838032 0.163516 Mn\n0.344188 0.337291 0.167847 Mn\n0.666005 0.161564 0.330644 Mn\n0.160581 0.161883 0.328605 Mn\n0.996071 0.494362 0.501766 Mn\n0.990245 0.995638 0.497271 Mn\n0.334249 0.843772 0.668079 Mn\n0.836149 0.845178 0.671755 Mn\n0.659582 0.168499 0.834319 Mn\n0.665058 0.666416 0.834122 Mn\n0.274043 0.740660 0.010588 O\n0.257716 0.287595 0.011185 O\n0.553295 0.575818 0.154504 O\n0.122314 0.589318 0.161749 O\n0.559900 0.083599 0.175224 O\n0.134659 0.097122 0.171390 O\n0.436316 0.396489 0.320328 O\n0.414219 0.941196 0.321813 O\n0.904894 0.368084 0.326708 O\n0.895688 0.924158 0.344282 O\n0.196208 0.230996 0.486868 O\n0.766548 0.236390 0.484969 O\n0.225697 0.757249 0.511054 O\n0.784495 0.757153 0.514556 O\n0.072254 0.056794 0.655192 O\n0.091383 0.633781 0.673347 O\n0.594409 0.636113 0.679010 O\n0.584314 0.060850 0.676407 O\n0.889498 0.931577 0.825269 O\n0.431000 0.929081 0.822184 O\n0.433054 0.408753 0.843162 O\n0.886778 0.400592 0.840308 O\n0.713942 0.254501 0.985707 O\n0.736075 0.697649 0.988125 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.039473067330886,
"density_atomic": 0.09085391579959455,
"volume": 440.26720970653537,
"volume_molar": 6.628377772162985,
"formula_full": "Li4 Mn12 O24",
"formula_reduced": "LiMn3O6",
"formula_anonymous": "AB3C6",
"energy": -315.44961476000003,
"energy_per_atom": -7.886240369000001,
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"updated_at": "2021-11-28T01:38:31.137000Z",
"spacegroup": 1
},
{
"id": "mp-27200",
"created_at": "2022-09-04T14:48:00.948221Z",
"structure_string": "B52 H76\n1.0\n6.684869 0.000000 0.000000\n0.000000 9.358267 0.000000\n0.000000 2.825812 20.005228\nB H\n52 76\ndirect\n0.562960 0.701859 0.112689 B\n0.062960 0.298141 0.387311 B\n0.437040 0.298141 0.887311 B\n0.937040 0.701859 0.612689 B\n0.806642 0.749887 0.087824 B\n0.306642 0.250113 0.412176 B\n0.193358 0.250113 0.912176 B\n0.693358 0.749887 0.587824 B\n0.956774 0.594513 0.093855 B\n0.456774 0.405487 0.406145 B\n0.043226 0.405487 0.906145 B\n0.543226 0.594513 0.593855 B\n0.705191 0.589263 0.069740 B\n0.205191 0.410737 0.430260 B\n0.294809 0.410737 0.930260 B\n0.794809 0.589263 0.569740 B\n0.805989 0.446692 0.133938 B\n0.305989 0.553308 0.366062 B\n0.194011 0.553308 0.866062 B\n0.694011 0.446692 0.633938 B\n0.832490 0.269364 0.102107 B\n0.332490 0.730636 0.397893 B\n0.167510 0.730636 0.897893 B\n0.667510 0.269364 0.602107 B\n0.613017 0.168629 0.089169 B\n0.113017 0.831371 0.410831 B\n0.386983 0.831371 0.910831 B\n0.886983 0.168629 0.589169 B\n0.480271 0.138721 0.164417 B\n0.980271 0.861279 0.335583 B\n0.519729 0.861279 0.835583 B\n0.019729 0.138721 0.664417 B\n0.611873 0.227620 0.224065 B\n0.111873 0.772380 0.275935 B\n0.388127 0.772380 0.775935 B\n0.888127 0.227620 0.724065 B\n0.678674 0.416835 0.208865 B\n0.178674 0.583165 0.291135 B\n0.321326 0.583165 0.791135 B\n0.821326 0.416835 0.708865 B\n0.549095 0.513495 0.141465 B\n0.049095 0.486505 0.358535 B\n0.450905 0.486505 0.858535 B\n0.950905 0.513495 0.641465 B\n0.739284 0.128865 0.164055 B\n0.239284 0.871135 0.335945 B\n0.260716 0.871135 0.835945 B\n0.760716 0.128865 0.664055 B\n0.846026 0.289966 0.188395 B\n0.346026 0.710034 0.311605 B\n0.153974 0.710034 0.811605 B\n0.653974 0.289966 0.688395 B\n0.973356 0.710463 0.124882 H\n0.473356 0.289537 0.375118 H\n0.026644 0.289537 0.875118 H\n0.526644 0.710463 0.624882 H\n0.430393 0.215542 0.105232 H\n0.930393 0.784458 0.394768 H\n0.569607 0.784458 0.894768 H\n0.069607 0.215542 0.605232 H\n0.434601 0.251855 0.196029 H\n0.934601 0.748145 0.303971 H\n0.565399 0.748145 0.803971 H\n0.065399 0.251855 0.696029 H\n0.699750 0.782934 0.140185 H\n0.199750 0.217066 0.359815 H\n0.300250 0.217066 0.859815 H\n0.800250 0.782934 0.640185 H\n0.516571 0.626518 0.172441 H\n0.016571 0.373482 0.327559 H\n0.483429 0.373482 0.827559 H\n0.983429 0.626518 0.672441 H\n0.673303 0.304550 0.064591 H\n0.173303 0.695450 0.435409 H\n0.326697 0.695450 0.935409 H\n0.826697 0.304550 0.564591 H\n0.985698 0.512273 0.149239 H\n0.485698 0.487727 0.350761 H\n0.014302 0.487727 0.850761 H\n0.514302 0.512273 0.649239 H\n0.427234 0.777875 0.092385 H\n0.927234 0.222125 0.407615 H\n0.572766 0.222125 0.907615 H\n0.360822 0.044246 0.176262 H\n0.072766 0.777875 0.592385 H\n0.344008 0.142539 0.448778 H\n0.155992 0.142539 0.948778 H\n0.655992 0.857461 0.551222 H\n0.093067 0.589781 0.056459 H\n0.593067 0.410219 0.443541 H\n0.906933 0.410219 0.943541 H\n0.406933 0.589781 0.556459 H\n0.664722 0.570135 0.014172 H\n0.164722 0.429865 0.485828 H\n0.335278 0.429865 0.985828 H\n0.835278 0.570135 0.514172 H\n0.970401 0.252510 0.066474 H\n0.470401 0.747490 0.433526 H\n0.029599 0.747490 0.933526 H\n0.529599 0.252510 0.566474 H\n0.590140 0.100243 0.044273 H\n0.090140 0.899757 0.455727 H\n0.409860 0.899757 0.955727 H\n0.909860 0.100243 0.544273 H\n0.495559 0.269924 0.716134 H\n0.995559 0.730076 0.783866 H\n0.504441 0.730076 0.283866 H\n0.004441 0.269924 0.216134 H\n0.674813 0.017352 0.678985 H\n0.174813 0.982648 0.821015 H\n0.325187 0.982648 0.321015 H\n0.825187 0.017352 0.178985 H\n0.103449 0.466321 0.621747 H\n0.603449 0.533679 0.878253 H\n0.896551 0.533679 0.378253 H\n0.396551 0.466321 0.121747 H\n0.782535 0.479156 0.755255 H\n0.282535 0.520844 0.744745 H\n0.217465 0.520844 0.244745 H\n0.717465 0.479156 0.255255 H\n0.909876 0.170970 0.780463 H\n0.409876 0.829030 0.719537 H\n0.090124 0.829030 0.219537 H\n0.590124 0.170970 0.280463 H\n0.139178 0.044246 0.676262 H\n0.639178 0.955754 0.823738 H\n0.860822 0.955754 0.323738 H\n0.844008 0.857461 0.051222 H\n",
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{
"id": "mp-29034",
"created_at": "2022-09-04T14:48:01.083103Z",
"structure_string": "Tl16 Ge8 Te24\n1.0\n8.557292 0.000000 0.000000\n0.000000 8.773852 0.000000\n0.000000 0.000000 22.008235\nTl Ge Te\n16 8 24\ndirect\n0.770119 0.546100 0.492935 Tl\n0.270119 0.953900 0.007065 Tl\n0.729881 0.046100 0.507065 Tl\n0.229881 0.453900 0.992935 Tl\n0.229881 0.453900 0.507065 Tl\n0.729881 0.046100 0.992935 Tl\n0.270119 0.953900 0.492935 Tl\n0.770119 0.546100 0.007065 Tl\n0.822091 0.479063 0.331779 Tl\n0.322091 0.020937 0.168221 Tl\n0.677909 0.979063 0.668221 Tl\n0.177909 0.520937 0.831779 Tl\n0.177909 0.520937 0.668221 Tl\n0.677909 0.979063 0.831779 Tl\n0.322091 0.020937 0.331779 Tl\n0.822091 0.479063 0.168221 Tl\n0.826385 0.985225 0.168728 Ge\n0.826385 0.985225 0.331272 Ge\n0.326385 0.514775 0.168728 Ge\n0.673615 0.485225 0.668728 Ge\n0.173615 0.014775 0.831272 Ge\n0.173615 0.014775 0.668728 Ge\n0.673615 0.485225 0.831272 Ge\n0.326385 0.514775 0.331272 Ge\n0.485190 0.338491 0.406750 Te\n0.985190 0.161509 0.093250 Te\n0.014810 0.838491 0.593250 Te\n0.514810 0.661509 0.906750 Te\n0.514810 0.661509 0.593250 Te\n0.014810 0.838491 0.906750 Te\n0.985190 0.161509 0.406750 Te\n0.485190 0.338491 0.093250 Te\n0.625774 0.812513 0.389996 Te\n0.625774 0.812513 0.110004 Te\n0.125774 0.687487 0.389996 Te\n0.874226 0.312513 0.889996 Te\n0.374226 0.187487 0.610004 Te\n0.374226 0.187487 0.889996 Te\n0.874226 0.312513 0.610004 Te\n0.125774 0.687487 0.110004 Te\n0.997371 0.825604 0.250000 Te\n0.497371 0.674396 0.250000 Te\n0.502629 0.325604 0.750000 Te\n0.002629 0.174396 0.750000 Te\n0.668205 0.155169 0.250000 Te\n0.168205 0.344831 0.250000 Te\n0.831795 0.655169 0.750000 Te\n0.331795 0.844831 0.750000 Te\n",
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{
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.700621 -2.945563 0.000000\n1.700621 2.945563 0.000000\n0.000000 0.000000 38.697157\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.706152 Te\n0.333333 0.666667 0.045328 Te\n0.333333 0.666667 0.142550 Te\n0.000000 0.000000 0.608913 Te\n0.000000 0.000000 0.469645 Mo\n0.333333 0.666667 0.281786 Mo\n0.000000 0.000000 0.093909 W\n0.333333 0.666667 0.657560 W\n0.333333 0.666667 0.427150 Se\n0.333333 0.666667 0.512161 Se\n0.000000 0.000000 0.320622 S\n0.000000 0.000000 0.242972 S\n",
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{
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{
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{
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"structure_string": "Rb8 Mn4 O16\n1.0\n6.165202 -0.000226 0.000152\n-0.000298 8.146371 -0.000434\n0.000270 -0.000583 10.940399\nRb Mn O\n8 4 16\ndirect\n0.749998 0.832440 0.588004 Rb\n0.249998 0.167555 0.411999 Rb\n0.749999 0.332442 0.912023 Rb\n0.250020 0.667536 0.087982 Rb\n0.749989 0.513104 0.303940 Rb\n0.249988 0.486832 0.696077 Rb\n0.749991 0.013163 0.196020 Rb\n0.249985 0.986879 0.803978 Rb\n0.750006 0.767513 0.920519 Mn\n0.249998 0.232542 0.079456 Mn\n0.750013 0.267582 0.579422 Mn\n0.249893 0.732450 0.420575 Mn\n0.749983 0.205893 0.433786 O\n0.249794 0.794160 0.566219 O\n0.749930 0.705881 0.066309 O\n0.250008 0.294118 0.933691 O\n0.750084 0.971099 0.916977 O\n0.249988 0.028892 0.083033 O\n0.750034 0.470994 0.582988 O\n0.250268 0.528988 0.416972 O\n0.969173 0.693364 0.850605 O\n0.469212 0.306697 0.149372 O\n0.530925 0.193316 0.649303 O\n0.030861 0.806842 0.350785 O\n0.030787 0.306669 0.149377 O\n0.530815 0.693238 0.850649 O\n0.469182 0.806481 0.350631 O\n0.969079 0.193329 0.649306 O\n",
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{
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}