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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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"Cl",
"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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"energy_uncorrected": -769.8108806,
"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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"elements": [
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],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.380189107711983,
"density_atomic": 0.0980055967912803,
"volume": 285.69796947036394,
"volume_molar": 6.144690667845408,
"formula_full": "Li4 Fe5 Cu3 O16",
"formula_reduced": "Li4Fe5Cu3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -181.81069305,
"energy_per_atom": -6.4932390374999995,
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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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"elements": [
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"density_atomic": 0.07056587857694092,
"volume": 538.5038883710207,
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"formula_full": "Li2 P6 W4 O26",
"formula_reduced": "LiP3W2O13",
"formula_anonymous": "AB2C3D13",
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"spacegroup": 13
},
{
"id": "mp-999539",
"created_at": "2022-09-04T14:48:31.026842Z",
"structure_string": "Mn4 O4\n1.0\n-1.733344 -3.003434 -0.000003\n-5.111075 2.952070 -0.000013\n-0.000013 0.000002 -5.454520\nMn O\n4 4\ndirect\n0.499904 0.829600 0.498417 Mn\n0.500095 0.170395 0.998430 Mn\n0.999782 0.329531 0.498371 Mn\n0.000219 0.670479 0.998363 Mn\n0.000054 0.334426 0.115148 O\n0.500086 0.834389 0.115200 O\n0.499915 0.165608 0.615203 O\n0.999947 0.665573 0.615147 O\n",
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"volume": 111.64163856787277,
"volume_molar": 8.404020776659683,
"formula_full": "Mn4 O4",
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"energy": -72.23203113,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:40:02.590000Z",
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{
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"created_at": "2022-09-04T14:48:30.914758Z",
"structure_string": "Cs4 Mn2 Sn2 Te8\n1.0\n0.000000 7.845293 13.134420\n3.404676 0.000000 13.134420\n3.404676 7.845293 0.000000\nCs Mn Sn Te\n4 2 2 8\ndirect\n0.815729 0.815729 0.184271 Cs\n0.184271 0.184271 0.815729 Cs\n0.434271 0.434271 0.065729 Cs\n0.065729 0.065729 0.434271 Cs\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Sn\n0.000000 0.000000 0.000000 Sn\n0.410292 0.709707 0.785405 Te\n0.094596 0.785405 0.709707 Te\n0.785405 0.094596 0.410292 Te\n0.709707 0.410292 0.094596 Te\n0.839708 0.540293 0.464595 Te\n0.155404 0.464595 0.540293 Te\n0.464595 0.155404 0.839708 Te\n0.540293 0.839708 0.155404 Te\n",
"nsites": 16,
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"volume": 701.6585999653698,
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"formula_full": "Cs4 Mn2 Sn2 Te8",
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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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"formula_full": "Li4 Nb1 V3 O8",
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{
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"structure_string": "Eu1 Mn2 P2\n1.0\n1.882719 -3.260965 0.000000\n1.882719 3.260965 0.000000\n0.000000 0.000000 6.798409\nEu Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.618233 Mn\n0.333333 0.666667 0.381767 Mn\n0.666667 0.333333 0.292949 P\n0.333333 0.666667 0.707051 P\n",
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{
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"structure_string": "Fe2 Re6 N12\n1.0\n4.796711 0.000000 -0.200853\n0.000000 5.290984 0.000000\n-0.333658 0.000000 7.606994\nFe Re N\n2 6 12\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.463787 0.583239 0.261805 Re\n0.963787 0.916761 0.761805 Re\n0.536213 0.416761 0.738195 Re\n0.036213 0.083239 0.238195 Re\n0.000000 0.500000 0.500000 Re\n0.500000 0.000000 0.000000 Re\n0.168409 0.820439 0.412072 N\n0.668409 0.679561 0.912072 N\n0.831591 0.179561 0.587928 N\n0.331591 0.320439 0.087928 N\n0.168890 0.802818 0.087681 N\n0.668890 0.697182 0.587681 N\n0.831110 0.197182 0.912319 N\n0.331110 0.302818 0.412319 N\n0.833838 0.430183 0.240791 N\n0.333838 0.069817 0.740791 N\n0.166162 0.569817 0.759209 N\n0.666162 0.930183 0.259209 N\n",
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