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{
"id": "mp-686599",
"created_at": "2022-09-04T14:48:30.900367Z",
"structure_string": "Sr2 Nd20 Se24 Cl16 O72\n1.0\n15.646842 0.000000 0.000000\n0.000000 13.411957 0.000000\n0.000000 3.666137 13.051585\nSr Nd Se Cl O\n2 20 24 16 72\ndirect\n0.601558 0.022808 0.833529 Sr\n0.398442 0.522808 0.333529 Sr\n0.008844 0.012808 0.497274 Nd\n0.247375 0.049143 0.463344 Nd\n0.754279 0.250586 0.251163 Nd\n0.410156 0.254924 0.248166 Nd\n0.072426 0.256199 0.235383 Nd\n0.110986 0.195199 0.993964 Nd\n0.109890 0.315427 0.506342 Nd\n0.234338 0.465599 0.001087 Nd\n0.617217 0.474815 0.695639 Nd\n0.991156 0.512808 0.997274 Nd\n0.499675 0.500868 0.981313 Nd\n0.752625 0.549143 0.963344 Nd\n0.889014 0.695199 0.493964 Nd\n0.890110 0.815427 0.006342 Nd\n0.927574 0.756199 0.735383 Nd\n0.589844 0.754924 0.748166 Nd\n0.245721 0.750586 0.751163 Nd\n0.382783 0.974815 0.195639 Nd\n0.765662 0.965599 0.501087 Nd\n0.500325 0.000868 0.481313 Nd\n0.662340 0.986974 0.282902 Se\n0.935994 0.078614 0.209364 Se\n0.234129 0.052126 0.717983 Se\n0.862345 0.297963 0.965892 Se\n0.548421 0.209092 0.085077 Se\n0.704240 0.203236 0.636144 Se\n0.559983 0.289503 0.413770 Se\n0.830718 0.191772 0.526719 Se\n0.728818 0.260782 0.940946 Se\n0.944412 0.423663 0.294266 Se\n0.633780 0.504485 0.192264 Se\n0.765871 0.552126 0.217983 Se\n0.227178 0.359913 0.773623 Se\n0.337660 0.486974 0.782902 Se\n0.064006 0.578614 0.709364 Se\n0.295760 0.703236 0.136144 Se\n0.137655 0.797963 0.465892 Se\n0.451579 0.709092 0.585077 Se\n0.271182 0.760782 0.440946 Se\n0.440017 0.789503 0.913770 Se\n0.169282 0.691772 0.026719 Se\n0.772822 0.859913 0.273623 Se\n0.055588 0.923663 0.794266 Se\n0.366220 0.004485 0.692264 Se\n0.501828 0.972232 0.037480 Cl\n0.749104 0.944614 0.956945 Cl\n0.003792 0.969918 0.022179 Cl\n0.776893 0.336125 0.694408 Cl\n0.318493 0.234482 0.786666 Cl\n0.071108 0.217175 0.791364 Cl\n0.563473 0.246574 0.766140 Cl\n0.739655 0.580100 0.540493 Cl\n0.498172 0.472232 0.537480 Cl\n0.996208 0.469918 0.522179 Cl\n0.250896 0.444614 0.456945 Cl\n0.928892 0.717175 0.291364 Cl\n0.681507 0.734482 0.286666 Cl\n0.436527 0.746574 0.266140 Cl\n0.223107 0.836125 0.194408 Cl\n0.260345 0.080100 0.040493 Cl\n0.480960 0.971201 0.319758 O\n0.316695 0.093351 0.289259 O\n0.750231 0.059734 0.301041 O\n0.963444 0.101223 0.325014 O\n0.385473 0.072168 0.563703 O\n0.127466 0.132523 0.377303 O\n0.633783 0.097943 0.571691 O\n0.031118 0.129642 0.145331 O\n0.628987 0.174567 0.173332 O\n0.101155 0.129630 0.578700 O\n0.460387 0.141262 0.150375 O\n0.870413 0.065923 0.570353 O\n0.370176 0.110352 0.375533 O\n0.869775 0.182459 0.160896 O\n0.766627 0.162707 0.433925 O\n0.530070 0.176390 0.382852 O\n0.180701 0.220554 0.393406 O\n0.020132 0.175704 0.532202 O\n0.034769 0.331970 0.024289 O\n0.192226 0.265745 0.114892 O\n0.516957 0.328665 0.103509 O\n0.793973 0.403989 0.115173 O\n0.872338 0.324789 0.330020 O\n0.345642 0.386429 0.115348 O\n0.478407 0.365467 0.340957 O\n0.646236 0.328708 0.335401 O\n0.037723 0.358776 0.352516 O\n0.172178 0.361052 0.143954 O\n0.975004 0.411851 0.174110 O\n0.706576 0.383997 0.099554 O\n0.870093 0.433072 0.923345 O\n0.325368 0.407833 0.209547 O\n0.099838 0.390818 0.949569 O\n0.432409 0.556188 0.137764 O\n0.588843 0.413200 0.881739 O\n0.614527 0.572168 0.063703 O\n0.365657 0.442396 0.911809 O\n0.366217 0.597943 0.071691 O\n0.519040 0.471201 0.819758 O\n0.898845 0.629630 0.078700 O\n0.683305 0.593351 0.789259 O\n0.129587 0.565923 0.070353 O\n0.249769 0.559734 0.801041 O\n0.036556 0.601223 0.825014 O\n0.872534 0.632523 0.877303 O\n0.968882 0.629642 0.645331 O\n0.371013 0.674567 0.673332 O\n0.539613 0.641262 0.650375 O\n0.629824 0.610352 0.875533 O\n0.130225 0.682459 0.660896 O\n0.233373 0.662707 0.933925 O\n0.469930 0.676390 0.882852 O\n0.819299 0.720554 0.893406 O\n0.979868 0.675704 0.032202 O\n0.965231 0.831970 0.524289 O\n0.807774 0.765745 0.614892 O\n0.483043 0.828665 0.603509 O\n0.206027 0.903989 0.615173 O\n0.127662 0.824789 0.830020 O\n0.654358 0.886429 0.615348 O\n0.129907 0.933072 0.423345 O\n0.521593 0.865467 0.840957 O\n0.900162 0.890818 0.449569 O\n0.353764 0.828708 0.835401 O\n0.962277 0.858776 0.852516 O\n0.411157 0.913200 0.381739 O\n0.827822 0.861052 0.643954 O\n0.634343 0.942396 0.411809 O\n0.024996 0.911851 0.674110 O\n0.293424 0.883997 0.599554 O\n0.674632 0.907833 0.709547 O\n0.567591 0.056188 0.637764 O\n",
"nsites": 134,
"nelements": 5,
"elements": [
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"Nd",
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"O"
],
"chemical_system": "Cl-Nd-O-Se-Sr",
"density": 4.046451405366181,
"density_atomic": 0.04892408282714741,
"volume": 2738.9373955855735,
"volume_molar": 12.309154126152333,
"formula_full": "Sr2 Nd20 Se24 Cl16 O72",
"formula_reduced": "SrNd10Se12(Cl2O9)4",
"formula_anonymous": "AB8C10D12E36",
"energy": -781.4028806,
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"band_gap": 0.25,
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"updated_at": "2021-11-28T01:39:56.592000Z",
"spacegroup": 7
},
{
"id": "mp-756606",
"created_at": "2022-09-04T14:48:30.845493Z",
"structure_string": "Li4 Fe5 Cu3 O16\n1.0\n5.912868 0.037697 0.039392\n-2.924408 5.066709 0.000296\n0.062943 0.037814 9.501970\nLi Fe Cu O\n4 5 3 16\ndirect\n0.320122 0.660322 0.895363 Li\n0.000428 0.000302 0.996923 Li\n0.012799 0.006210 0.492986 Li\n0.673641 0.336815 0.393406 Li\n0.342069 0.670968 0.491140 Fe\n0.657024 0.828624 0.214413 Fe\n0.655602 0.327938 0.990543 Fe\n0.831094 0.661586 0.715554 Fe\n0.831116 0.169466 0.715521 Fe\n0.169200 0.829290 0.212872 Cu\n0.169375 0.340163 0.212818 Cu\n0.342272 0.171203 0.711450 Cu\n0.166987 0.833885 0.596376 O\n0.044698 0.522197 0.341034 O\n0.322569 0.661396 0.107278 O\n0.008562 0.004099 0.302644 O\n0.015475 0.007627 0.807958 O\n0.167428 0.332590 0.596430 O\n0.493132 0.965868 0.342601 O\n0.493608 0.527659 0.342646 O\n0.319050 0.159577 0.099142 O\n0.679160 0.839494 0.600238 O\n0.514897 0.482129 0.842858 O\n0.514417 0.033148 0.842720 O\n0.663030 0.331516 0.603824 O\n0.816073 0.665176 0.098707 O\n0.960527 0.480247 0.841787 O\n0.815643 0.150805 0.098607 O\n",
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],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.380189107711983,
"density_atomic": 0.0980055967912803,
"volume": 285.69796947036394,
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"formula_full": "Li4 Fe5 Cu3 O16",
"formula_reduced": "Li4Fe5Cu3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -181.81069305,
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"updated_at": "2021-11-28T01:40:02.033000Z",
"spacegroup": 8
},
{
"id": "mp-758403",
"created_at": "2022-09-04T14:48:31.017140Z",
"structure_string": "Li2 P6 W4 O26\n1.0\n8.765218 0.000000 0.000000\n0.000000 6.887937 0.000000\n0.000000 0.686447 8.919427\nLi P W O\n2 6 4 26\ndirect\n0.142840 0.500000 0.750000 Li\n0.857160 0.500000 0.250000 Li\n0.041244 0.000000 0.750000 P\n0.958756 0.000000 0.250000 P\n0.568207 0.162450 0.838225 P\n0.431793 0.162450 0.338225 P\n0.568207 0.837550 0.661775 P\n0.431793 0.837550 0.161775 P\n0.761896 0.233581 0.518297 W\n0.238104 0.233581 0.018297 W\n0.761896 0.766419 0.981703 W\n0.238104 0.766419 0.481703 W\n0.478580 0.000000 0.750000 O\n0.671938 0.052440 0.953340 O\n0.142839 0.150459 0.822409 O\n0.521420 0.000000 0.250000 O\n0.328062 0.052440 0.453340 O\n0.944873 0.118653 0.631907 O\n0.446926 0.285115 0.907947 O\n0.857161 0.150459 0.322409 O\n0.661447 0.283591 0.719562 O\n0.055127 0.118653 0.131907 O\n0.553074 0.285115 0.407947 O\n0.338553 0.283591 0.219562 O\n0.819277 0.476741 0.467492 O\n0.819277 0.523259 0.032508 O\n0.180723 0.476741 0.967492 O\n0.180723 0.523259 0.532508 O\n0.661447 0.716409 0.780438 O\n0.446926 0.714885 0.592053 O\n0.944873 0.881347 0.868093 O\n0.338553 0.716409 0.280438 O\n0.142839 0.849541 0.677591 O\n0.553074 0.714885 0.092053 O\n0.055127 0.881347 0.368093 O\n0.671938 0.947560 0.546660 O\n0.857161 0.849541 0.177591 O\n0.328062 0.947560 0.046660 O\n",
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"volume": 538.5038883710207,
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"formula_full": "Li2 P6 W4 O26",
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"updated_at": "2021-11-28T01:39:49.964000Z",
"spacegroup": 13
},
{
"id": "mp-1021317",
"created_at": "2022-09-04T14:48:31.295857Z",
"structure_string": "Sr2 Li2 Mg12\n1.0\n5.322578 0.000000 0.000000\n0.000000 6.601897 0.000000\n0.000000 0.000000 11.955821\nSr Li Mg\n2 2 12\ndirect\n0.500000 0.500000 0.170769 Sr\n0.500000 0.000000 0.670769 Sr\n0.500000 0.000000 0.163488 Li\n0.500000 0.500000 0.663488 Li\n0.500000 0.256092 0.421600 Mg\n0.500000 0.743908 0.421600 Mg\n0.000000 0.764201 0.076299 Mg\n0.000000 0.235799 0.076299 Mg\n0.000000 0.000000 0.328207 Mg\n0.000000 0.500000 0.341733 Mg\n0.500000 0.756092 0.921600 Mg\n0.500000 0.243908 0.921600 Mg\n0.000000 0.264201 0.576299 Mg\n0.000000 0.735799 0.576299 Mg\n0.000000 0.500000 0.828207 Mg\n0.000000 0.000000 0.841733 Mg\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.038084635156129504,
"volume": 420.11692994845174,
"volume_molar": 15.812520548803974,
"formula_full": "Sr2 Li2 Mg12",
"formula_reduced": "SrLiMg6",
"formula_anonymous": "ABC6",
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{
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"structure_string": "Sr2 Li1 La1 Ta1 O6\n1.0\n-4.357093 -4.550477 0.060650\n-4.296443 0.000000 -4.296443\n0.060650 -4.550477 -4.357093\nSr Li La Ta O\n2 1 1 1 6\ndirect\n0.815867 0.684133 0.815867 Sr\n0.184133 0.315867 0.184133 Sr\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Ta\n0.771583 0.764124 0.228417 O\n0.228417 0.235876 0.771583 O\n0.775635 0.224365 0.775635 O\n0.224365 0.775635 0.224365 O\n0.228417 0.764124 0.771583 O\n0.771583 0.235876 0.228417 O\n",
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],
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"formula_full": "Sr2 Li1 La1 Ta1 O6",
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{
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"structure_string": "Ta2 Re1 W1\n1.0\n0.000000 3.224561 3.224561\n3.224561 0.000000 3.224561\n3.224561 3.224561 0.000000\nTa Re W\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 W\n",
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"formula_full": "Ta2 Re1 W1",
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{
"id": "mp-769928",
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"structure_string": "Li4 Nb1 V3 O8\n1.0\n10.578605 0.034197 0.012599\n8.862819 5.806242 0.009558\n14.148970 4.249377 2.572698\nLi Nb V O\n4 1 3 8\ndirect\n0.999919 0.000034 0.500015 Li\n0.000039 0.499985 0.499940 Li\n0.500008 0.999968 0.500075 Li\n0.500045 0.499963 0.499988 Li\n0.999766 0.000102 0.000099 Nb\n0.000154 0.500277 0.999698 V\n0.499812 0.000047 0.000129 V\n0.500195 0.499653 0.000094 V\n0.020140 0.021217 0.230672 O\n0.984458 0.497423 0.265785 O\n0.496537 0.985156 0.265676 O\n0.979774 0.978807 0.769422 O\n0.499517 0.500687 0.252833 O\n0.015677 0.502467 0.734356 O\n0.503547 0.014616 0.734189 O\n0.500410 0.499599 0.747028 O\n",
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{
"id": "mp-1246062",
"created_at": "2022-09-04T14:48:31.009687Z",
"structure_string": "Ti2 Cd8 N8\n1.0\n5.889179 -0.085979 -0.273038\n2.114573 5.443607 0.130787\n1.196612 2.688799 8.459878\nTi Cd N\n2 8 8\ndirect\n0.714001 0.847974 0.767459 Ti\n0.285999 0.152026 0.232541 Ti\n0.723393 0.637690 0.188083 Cd\n0.276607 0.362310 0.811917 Cd\n0.759860 0.241216 0.996117 Cd\n0.240140 0.758784 0.003883 Cd\n0.751018 0.469790 0.581248 Cd\n0.248982 0.530210 0.418752 Cd\n0.253644 0.931152 0.589828 Cd\n0.746356 0.068848 0.410172 Cd\n0.966256 0.705441 0.625074 N\n0.033744 0.294559 0.374926 N\n0.838879 0.851678 0.957533 N\n0.161121 0.148322 0.042467 N\n0.496644 0.646566 0.811483 N\n0.503356 0.353434 0.188517 N\n0.469288 0.799804 0.367735 N\n0.530712 0.200196 0.632265 N\n",
"nsites": 18,
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