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{
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{
"id": "mp-1190594",
"created_at": "2022-09-04T14:43:24.536937Z",
"structure_string": "Cs2 Mn2 O4 F8\n1.0\n3.416259 6.001847 0.000000\n-3.416259 6.001847 0.000000\n0.000000 4.893342 7.562467\nCs Mn O F\n2 2 4 8\ndirect\n0.728316 0.271684 0.750000 Cs\n0.271684 0.728316 0.250000 Cs\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.030940 0.681394 0.764857 O\n0.318606 0.969060 0.735143 O\n0.969060 0.318606 0.235143 O\n0.681394 0.030940 0.264857 O\n0.229777 0.564428 0.995988 F\n0.435572 0.770223 0.504012 F\n0.770223 0.435572 0.004012 F\n0.564428 0.229777 0.495988 F\n0.234793 0.235001 0.936817 F\n0.764999 0.765207 0.563183 F\n0.765207 0.764999 0.063183 F\n0.235001 0.234793 0.436817 F\n",
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"formula_full": "Cs2 Mn2 O4 F8",
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"updated_at": "2021-11-28T01:36:13.902000Z",
"spacegroup": 15
},
{
"id": "mp-1218073",
"created_at": "2022-09-04T14:43:24.538992Z",
"structure_string": "Ta3 Mn8 Si1\n1.0\n2.377156 -4.117355 0.000000\n2.377156 4.117355 0.000000\n0.000000 0.000000 7.810251\nTa Mn Si\n3 8 1\ndirect\n0.333333 0.666667 0.441849 Ta\n0.333333 0.666667 0.065592 Ta\n0.666667 0.333333 0.920484 Ta\n0.000000 0.000000 0.503468 Mn\n0.000000 0.000000 0.008233 Mn\n0.171572 0.343145 0.747174 Mn\n0.171572 0.828428 0.747174 Mn\n0.656855 0.828428 0.747174 Mn\n0.826115 0.652230 0.252043 Mn\n0.826115 0.173885 0.252043 Mn\n0.347770 0.173885 0.252043 Mn\n0.666667 0.333333 0.562657 Si\n",
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],
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"volume": 152.88714949673707,
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"updated_at": "2021-11-28T01:36:22.388000Z",
"spacegroup": 156
},
{
"id": "mp-557237",
"created_at": "2022-09-04T14:43:24.542731Z",
"structure_string": "K20 In12 Si28 O84\n1.0\n10.419934 0.000000 0.000000\n0.000000 12.698733 0.000000\n0.000000 0.000000 17.118055\nK In Si O\n20 12 28 84\ndirect\n0.407749 0.568074 0.895847 K\n0.040710 0.386103 0.345748 K\n0.263068 0.824120 0.553031 K\n0.887364 0.906174 0.865340 K\n0.907749 0.931926 0.395847 K\n0.907749 0.431926 0.104153 K\n0.430034 0.761881 0.159140 K\n0.930034 0.238119 0.840860 K\n0.387364 0.093826 0.134660 K\n0.387364 0.593826 0.365340 K\n0.407749 0.068074 0.604153 K\n0.930034 0.738119 0.659140 K\n0.540710 0.113897 0.845748 K\n0.763068 0.175880 0.446969 K\n0.763068 0.675880 0.053031 K\n0.430034 0.261881 0.340860 K\n0.540710 0.613897 0.654252 K\n0.887364 0.406174 0.634660 K\n0.040710 0.886103 0.154252 K\n0.263068 0.324120 0.946969 K\n0.776029 0.567523 0.859877 In\n0.792626 0.141158 0.048959 In\n0.289827 0.312087 0.732417 In\n0.776029 0.067523 0.640123 In\n0.789827 0.687913 0.267583 In\n0.289827 0.812087 0.767583 In\n0.292626 0.358842 0.548959 In\n0.792626 0.641158 0.451041 In\n0.292626 0.858842 0.951041 In\n0.276029 0.432477 0.140123 In\n0.276029 0.932477 0.359877 In\n0.789827 0.187913 0.232417 In\n0.565889 0.325945 0.106806 Si\n0.065889 0.174055 0.606806 Si\n0.702587 0.359698 0.957831 Si\n0.716899 0.428206 0.336266 Si\n0.088042 0.115013 0.292926 Si\n0.085022 0.052854 0.993779 Si\n0.588042 0.384987 0.792926 Si\n0.061942 0.980356 0.703941 Si\n0.585022 0.947146 0.006221 Si\n0.082115 0.214001 0.130965 Si\n0.716899 0.928206 0.163734 Si\n0.582115 0.285999 0.630965 Si\n0.565889 0.825945 0.393194 Si\n0.588042 0.884987 0.707074 Si\n0.061942 0.480356 0.796059 Si\n0.202587 0.640302 0.042169 Si\n0.088042 0.615013 0.207074 Si\n0.216899 0.571794 0.663734 Si\n0.585022 0.447146 0.493779 Si\n0.085022 0.552854 0.506221 Si\n0.702587 0.859698 0.542169 Si\n0.082115 0.714001 0.369035 Si\n0.065889 0.674055 0.893194 Si\n0.561942 0.019644 0.296059 Si\n0.216899 0.071794 0.836266 Si\n0.202587 0.140302 0.457831 Si\n0.582115 0.785999 0.869035 Si\n0.561942 0.519644 0.203941 Si\n0.798096 0.836851 0.206723 O\n0.667800 0.383969 0.423493 O\n0.425833 0.777262 0.863141 O\n0.069479 0.162911 0.509837 O\n0.798096 0.336851 0.293277 O\n0.626102 0.888629 0.922819 O\n0.247249 0.017639 0.464679 O\n0.247249 0.517639 0.035321 O\n0.925833 0.722738 0.363141 O\n0.637179 0.131312 0.302659 O\n0.164652 0.672600 0.133293 O\n0.164652 0.172600 0.366707 O\n0.298096 0.163149 0.793277 O\n0.432758 0.434450 0.476486 O\n0.298096 0.663149 0.706723 O\n0.408986 0.038222 0.305797 O\n0.126102 0.111371 0.077181 O\n0.130520 0.492004 0.216725 O\n0.140718 0.688485 0.281141 O\n0.137179 0.368688 0.802659 O\n0.626286 0.439196 0.138604 O\n0.747249 0.982361 0.535321 O\n0.129045 0.931060 0.001661 O\n0.801619 0.535740 0.347601 O\n0.626102 0.388629 0.577181 O\n0.301619 0.464260 0.652399 O\n0.932758 0.565550 0.523514 O\n0.626286 0.939196 0.361396 O\n0.129045 0.431060 0.498339 O\n0.569479 0.837089 0.490163 O\n0.158314 0.771625 0.866110 O\n0.640718 0.811515 0.781141 O\n0.434996 0.872559 0.691656 O\n0.640718 0.311515 0.718859 O\n0.630520 0.507996 0.783275 O\n0.667800 0.883969 0.076507 O\n0.934996 0.127441 0.308344 O\n0.167800 0.616031 0.576507 O\n0.126102 0.611371 0.422819 O\n0.301619 0.964260 0.847601 O\n0.137179 0.868688 0.697341 O\n0.637179 0.631312 0.197341 O\n0.925833 0.222738 0.136859 O\n0.629045 0.068940 0.998339 O\n0.167800 0.116031 0.923493 O\n0.934996 0.627441 0.191656 O\n0.918615 0.689421 0.863799 O\n0.434996 0.372559 0.808344 O\n0.643793 0.680505 0.905318 O\n0.569479 0.337089 0.009837 O\n0.658314 0.728375 0.366110 O\n0.418615 0.810579 0.363799 O\n0.143793 0.819495 0.405318 O\n0.918615 0.189421 0.636201 O\n0.432758 0.934450 0.023514 O\n0.816895 0.781237 0.516083 O\n0.316895 0.718763 0.016083 O\n0.816895 0.281237 0.983917 O\n0.140718 0.188485 0.218859 O\n0.908986 0.961778 0.694203 O\n0.747249 0.482361 0.964679 O\n0.580971 0.459793 0.290475 O\n0.664652 0.327400 0.866707 O\n0.658314 0.228375 0.133890 O\n0.158314 0.271625 0.633890 O\n0.080971 0.540207 0.709525 O\n0.580971 0.959793 0.209525 O\n0.316895 0.218763 0.483917 O\n0.801619 0.035740 0.152399 O\n0.126286 0.560804 0.861396 O\n0.126286 0.060804 0.638604 O\n0.629045 0.568940 0.501661 O\n0.643793 0.180505 0.594682 O\n0.069479 0.662911 0.990163 O\n0.143793 0.319495 0.094682 O\n0.425833 0.277262 0.636859 O\n0.130520 0.992004 0.283275 O\n0.080971 0.040207 0.790475 O\n0.630520 0.007996 0.716725 O\n0.408986 0.538222 0.194203 O\n0.932758 0.065550 0.976486 O\n0.418615 0.310579 0.136201 O\n0.664652 0.827400 0.633293 O\n0.908986 0.461778 0.805797 O\n",
"nsites": 144,
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"elements": [
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"In",
"Si",
"O"
],
"chemical_system": "In-K-O-Si",
"density": 3.1451352561854375,
"density_atomic": 0.06357446506714676,
"volume": 2265.060348489107,
"volume_molar": 9.472577950344485,
"formula_full": "K20 In12 Si28 O84",
"formula_reduced": "K5In3(SiO3)7",
"formula_anonymous": "A3B5C7D21",
"energy": -1027.92397377,
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"spacegroup": 33
},
{
"id": "mp-1350001",
"created_at": "2022-09-04T14:43:24.580300Z",
"structure_string": "Zn8 Co16 O32\n1.0\n2.908735 5.096451 0.000000\n-2.908735 5.096451 0.000000\n0.000000 3.455568 19.027274\nZn Co O\n8 16 32\ndirect\n0.848728 0.848728 0.970063 Zn\n0.374408 0.374408 0.874587 Zn\n0.599535 0.599535 0.718669 Zn\n0.124312 0.124312 0.625356 Zn\n0.874767 0.874767 0.375195 Zn\n0.999059 0.999059 0.500931 Zn\n0.624544 0.624544 0.124464 Zn\n0.750304 0.750304 0.249310 Zn\n0.375623 0.874444 0.874848 Co\n0.250055 0.250055 0.750118 Co\n0.874444 0.375623 0.874848 Co\n0.347797 0.347797 0.467258 Co\n0.126138 0.621140 0.626169 Co\n0.902933 0.902933 0.781219 Co\n0.097507 0.097507 0.217480 Co\n0.621140 0.126138 0.626169 Co\n0.874958 0.375044 0.375178 Co\n0.651964 0.651964 0.533484 Co\n0.375044 0.874958 0.375178 Co\n0.128825 0.623745 0.123969 Co\n0.623745 0.128825 0.123969 Co\n0.402017 0.402017 0.282444 Co\n0.500469 0.500469 0.999218 Co\n0.152555 0.152555 0.030597 Co\n0.683275 0.227226 0.936018 O\n0.568710 0.568710 0.822230 O\n0.227226 0.683275 0.936018 O\n0.671753 0.671753 0.934319 O\n0.078273 0.078273 0.815285 O\n0.430298 0.979114 0.686486 O\n0.526749 0.063192 0.812898 O\n0.321431 0.321431 0.567404 O\n0.979114 0.430298 0.686486 O\n0.179760 0.179760 0.928219 O\n0.420523 0.420523 0.684723 O\n0.063192 0.526749 0.812898 O\n0.196712 0.706910 0.432959 O\n0.814341 0.814341 0.570658 O\n0.294843 0.801861 0.568141 O\n0.071259 0.071259 0.318531 O\n0.706910 0.196712 0.432959 O\n0.928220 0.928220 0.679071 O\n0.183255 0.183255 0.430652 O\n0.801861 0.294843 0.568141 O\n0.566514 0.566514 0.319596 O\n0.949981 0.454155 0.182396 O\n0.043588 0.553383 0.317199 O\n0.818343 0.818343 0.073011 O\n0.454155 0.949981 0.182396 O\n0.678655 0.678655 0.432027 O\n0.935584 0.935584 0.179929 O\n0.553383 0.043588 0.317199 O\n0.329228 0.329228 0.064833 O\n0.775300 0.315287 0.062388 O\n0.430792 0.430792 0.181824 O\n0.315287 0.775300 0.062388 O\n",
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"spacegroup": 8
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{
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"structure_string": "Co4 Ni2 O8\n1.0\n-2.907412 2.911266 4.076699\n2.907412 -2.911266 4.076699\n2.907412 2.911266 -4.076699\nCo Ni O\n4 2 8\ndirect\n0.382988 0.132988 0.250000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.617012 0.867012 0.750000 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.775477 0.264697 0.510779 O\n0.249837 0.275683 0.525846 O\n0.253918 0.264697 0.989221 O\n0.249837 0.723991 0.974154 O\n0.750163 0.276009 0.025846 O\n0.746082 0.735303 0.010779 O\n0.750163 0.724317 0.474154 O\n0.224523 0.735303 0.489221 O\n",
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"volume": 138.02479320953518,
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"formula_full": "Co4 Ni2 O8",
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"spacegroup": 74
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{
"id": "mp-1079232",
"created_at": "2022-09-04T14:43:24.755430Z",
"structure_string": "Cs2 Hg1 Pd1 Cl6\n1.0\n-3.814710 3.814710 5.560410\n3.814710 -3.814710 5.560410\n3.814710 3.814710 -5.560410\nCs Hg Pd Cl\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Pd\n0.712580 0.712580 0.000000 Cl\n0.287420 0.287420 0.000000 Cl\n0.217230 0.217230 0.434460 Cl\n0.782770 0.782770 0.565540 Cl\n0.217230 0.782770 0.000000 Cl\n0.782770 0.217230 0.000000 Cl\n",
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],
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"formula_full": "Cs2 Hg1 Pd1 Cl6",
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"energy": -33.65683121,
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{
"id": "mp-774557",
"created_at": "2022-09-04T14:43:24.549454Z",
"structure_string": "Er8 Te4 O24\n1.0\n5.282196 0.000000 0.000000\n0.000000 9.074492 0.000000\n0.000000 0.000000 9.958830\nEr Te O\n8 4 24\ndirect\n0.024892 0.396877 0.039206 Er\n0.035985 0.282080 0.634702 Er\n0.464015 0.717920 0.134702 Er\n0.475108 0.603123 0.539206 Er\n0.524892 0.103123 0.960794 Er\n0.535985 0.217920 0.365298 Er\n0.964015 0.782080 0.865298 Er\n0.975108 0.896877 0.460794 Er\n0.040725 0.005357 0.147229 Te\n0.459275 0.994643 0.647229 Te\n0.540725 0.494643 0.852771 Te\n0.959275 0.505357 0.352771 Te\n0.082100 0.656143 0.475058 O\n0.176155 0.548976 0.203013 O\n0.187759 0.858160 0.262981 O\n0.179531 0.857062 0.678907 O\n0.228543 0.384318 0.435867 O\n0.248105 0.086538 0.505180 O\n0.251895 0.913462 0.005180 O\n0.271457 0.615682 0.935867 O\n0.320469 0.142938 0.178907 O\n0.312241 0.141840 0.762981 O\n0.323845 0.451024 0.703013 O\n0.417900 0.343857 0.975058 O\n0.582100 0.843857 0.524942 O\n0.676155 0.951024 0.796987 O\n0.687759 0.641840 0.737019 O\n0.679531 0.642938 0.321093 O\n0.728543 0.115682 0.564133 O\n0.748105 0.413462 0.494820 O\n0.751895 0.586538 0.994820 O\n0.771457 0.884318 0.064133 O\n0.820469 0.357062 0.821093 O\n0.812241 0.358160 0.237019 O\n0.823845 0.048976 0.296987 O\n0.917900 0.156143 0.024942 O\n",
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}