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{
"id": "mp-1105271",
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"structure_string": "Mn4 Bi4 O12\n1.0\n-5.737314 0.000000 -0.000002\n-0.000002 0.000000 -5.602912\n0.000000 -7.756560 0.000000\nMn Bi O\n4 4 12\ndirect\n0.000006 0.499989 0.000009 Mn\n0.499985 0.000003 0.499987 Mn\n0.000006 0.499998 0.499997 Mn\n0.499969 0.999998 0.999999 Mn\n0.544550 0.493549 0.750000 Bi\n0.044550 0.006452 0.750000 Bi\n0.455455 0.506452 0.250000 Bi\n0.955455 0.993549 0.250000 Bi\n0.965137 0.604068 0.750001 O\n0.465137 0.895934 0.750000 O\n0.034867 0.395934 0.250000 O\n0.534867 0.104068 0.250000 O\n0.288672 0.325008 0.951286 O\n0.788672 0.174993 0.548715 O\n0.711332 0.674993 0.451286 O\n0.211332 0.825008 0.048715 O\n0.711333 0.674994 0.048715 O\n0.211332 0.825008 0.451286 O\n0.288672 0.325008 0.548715 O\n0.788672 0.174993 0.951286 O\n",
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{
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"structure_string": "Li4 Fe6 Co2 O16\n1.0\n2.951712 -5.112516 0.000000\n2.951712 5.112516 0.000000\n0.000000 0.000000 9.377168\nLi Fe Co O\n4 6 2 16\ndirect\n0.333333 0.666667 0.896131 Li\n0.000000 0.000000 0.993900 Li\n0.000000 0.000000 0.493900 Li\n0.666667 0.333333 0.396131 Li\n0.170225 0.829775 0.211587 Fe\n0.170225 0.340450 0.211587 Fe\n0.659550 0.829775 0.211587 Fe\n0.340450 0.170225 0.711587 Fe\n0.829775 0.659550 0.711587 Fe\n0.829775 0.170225 0.711587 Fe\n0.333333 0.666667 0.482961 Co\n0.666667 0.333333 0.982961 Co\n0.171074 0.828926 0.597316 O\n0.045247 0.522623 0.348952 O\n0.333333 0.666667 0.102764 O\n0.000000 0.000000 0.304317 O\n0.000000 0.000000 0.804317 O\n0.171074 0.342148 0.597316 O\n0.477377 0.954753 0.348952 O\n0.477377 0.522623 0.348952 O\n0.342148 0.171074 0.097316 O\n0.657852 0.828926 0.597316 O\n0.522623 0.477377 0.848952 O\n0.522623 0.045247 0.848952 O\n0.666667 0.333333 0.602764 O\n0.828926 0.657852 0.097316 O\n0.954753 0.477377 0.848952 O\n0.828926 0.171074 0.097316 O\n",
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"volume": 283.01558617965156,
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"formula_full": "Li4 Fe6 Co2 O16",
"formula_reduced": "Li2Fe3CoO8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "mp-1213518",
"created_at": "2022-09-04T14:44:55.198546Z",
"structure_string": "Cs2 Si4 Mo6 P12 O50\n1.0\n4.227995 -7.323102 0.000000\n4.227995 7.323102 0.000000\n0.000000 0.000000 18.192954\nCs Si Mo P O\n2 4 6 12 50\ndirect\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.000000 0.000000 0.587810 Si\n0.000000 0.000000 0.412190 Si\n0.000000 0.000000 0.912190 Si\n0.000000 0.000000 0.087810 Si\n0.666667 0.333333 0.521120 Mo\n0.333333 0.666667 0.478880 Mo\n0.666667 0.333333 0.978880 Mo\n0.333333 0.666667 0.021120 Mo\n0.333333 0.666667 0.750000 Mo\n0.666667 0.333333 0.250000 Mo\n0.329636 0.378332 0.609172 P\n0.670364 0.621668 0.390828 P\n0.621668 0.951304 0.609172 P\n0.329636 0.951304 0.890828 P\n0.378332 0.048696 0.390828 P\n0.670364 0.048696 0.109172 P\n0.048696 0.670364 0.609172 P\n0.621668 0.670364 0.890828 P\n0.951304 0.329636 0.390828 P\n0.378332 0.329636 0.109172 P\n0.048696 0.378332 0.890828 P\n0.951304 0.621668 0.109172 P\n0.253172 0.443072 0.546407 O\n0.746828 0.556928 0.453593 O\n0.556928 0.810100 0.546407 O\n0.253172 0.810100 0.953593 O\n0.443072 0.189900 0.453593 O\n0.746828 0.189900 0.046407 O\n0.189900 0.746828 0.546407 O\n0.556928 0.746828 0.953593 O\n0.810100 0.253172 0.453593 O\n0.443072 0.253172 0.046407 O\n0.189900 0.443072 0.953593 O\n0.810100 0.556928 0.046407 O\n0.337809 0.460692 0.683697 O\n0.662191 0.539308 0.316303 O\n0.539308 0.877117 0.683697 O\n0.337809 0.877117 0.816303 O\n0.460692 0.122883 0.316303 O\n0.662191 0.122883 0.183697 O\n0.122883 0.662191 0.683697 O\n0.539308 0.662191 0.816303 O\n0.877117 0.337809 0.316303 O\n0.460692 0.337809 0.183697 O\n0.122883 0.460692 0.816303 O\n0.877117 0.539308 0.183697 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.597675 0.115329 0.589718 O\n0.402325 0.884671 0.410282 O\n0.884671 0.482346 0.589718 O\n0.597675 0.482346 0.910282 O\n0.115329 0.517654 0.410282 O\n0.402325 0.517654 0.089718 O\n0.517654 0.402325 0.589718 O\n0.884671 0.402325 0.910282 O\n0.482346 0.597675 0.410282 O\n0.115329 0.597675 0.089718 O\n0.517654 0.115329 0.910282 O\n0.482346 0.884671 0.089718 O\n0.835610 0.028541 0.619172 O\n0.164390 0.971459 0.380828 O\n0.971459 0.807069 0.619172 O\n0.835610 0.807069 0.880828 O\n0.028541 0.192931 0.380828 O\n0.164390 0.192931 0.119172 O\n0.192931 0.164390 0.619172 O\n0.971459 0.164390 0.880828 O\n0.807069 0.835610 0.380828 O\n0.028541 0.835610 0.119172 O\n0.192931 0.028541 0.880828 O\n0.807069 0.971459 0.119172 O\n",
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"elements": [
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"chemical_system": "Cs-Mo-O-P-Si",
"density": 3.1328299792531586,
"density_atomic": 0.06568541593999977,
"volume": 1126.5818894653141,
"volume_molar": 9.16815502165795,
"formula_full": "Cs2 Si4 Mo6 P12 O50",
"formula_reduced": "CsSi2Mo3P6O25",
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"energy": -598.24218188,
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"spacegroup": 163
},
{
"id": "mp-1334735",
"created_at": "2022-09-04T14:44:31.332505Z",
"structure_string": "Zn8 Co8 Ni16 O56\n1.0\n13.143052 0.000000 0.000000\n0.000000 7.018840 0.000000\n0.000000 3.539377 10.310019\nZn Co Ni O\n8 8 16 56\ndirect\n0.485269 0.947736 0.787161 Zn\n0.858251 0.696984 0.923307 Zn\n0.358251 0.303016 0.576693 Zn\n0.141749 0.303016 0.076693 Zn\n0.641749 0.696984 0.423307 Zn\n0.014731 0.947736 0.287161 Zn\n0.514731 0.052264 0.212839 Zn\n0.985269 0.052264 0.712839 Zn\n0.684784 0.379977 0.060207 Co\n0.184784 0.620023 0.439793 Co\n0.315216 0.620023 0.939793 Co\n0.815216 0.379977 0.560207 Co\n0.777375 0.027315 0.246021 Co\n0.277375 0.972685 0.253979 Co\n0.222625 0.972685 0.753979 Co\n0.722625 0.027315 0.746021 Co\n0.875272 0.168722 0.969418 Ni\n0.004237 0.590896 0.679128 Ni\n0.495763 0.590896 0.179128 Ni\n0.995763 0.409104 0.320872 Ni\n0.722790 0.525435 0.762108 Ni\n0.222790 0.474565 0.737892 Ni\n0.277210 0.474565 0.237892 Ni\n0.777210 0.525435 0.262108 Ni\n0.504237 0.409104 0.820872 Ni\n0.153008 0.120513 0.459172 Ni\n0.653008 0.879487 0.040828 Ni\n0.846992 0.879487 0.540828 Ni\n0.375272 0.831278 0.530582 Ni\n0.624728 0.168722 0.469418 Ni\n0.124728 0.831278 0.030582 Ni\n0.346992 0.120513 0.959172 Ni\n0.030828 0.326204 0.940673 O\n0.530828 0.673796 0.559327 O\n0.969172 0.673796 0.059327 O\n0.469172 0.326204 0.440673 O\n0.842614 0.008537 0.867401 O\n0.342614 0.991463 0.632599 O\n0.157386 0.991463 0.132599 O\n0.657386 0.008537 0.367401 O\n0.885014 0.009288 0.146261 O\n0.385014 0.990712 0.353739 O\n0.114986 0.990712 0.853739 O\n0.614986 0.009288 0.646261 O\n0.272664 0.364043 0.924225 O\n0.772664 0.635957 0.575775 O\n0.727336 0.635957 0.075775 O\n0.227336 0.364043 0.424225 O\n0.370262 0.988861 0.136266 O\n0.870262 0.011139 0.363734 O\n0.629738 0.011139 0.863734 O\n0.129738 0.988861 0.636266 O\n0.325344 0.908033 0.892872 O\n0.431664 0.644821 0.845057 O\n0.825344 0.091967 0.607128 O\n0.174656 0.908033 0.392872 O\n0.462062 0.252727 0.722826 O\n0.962062 0.747273 0.777174 O\n0.537938 0.747273 0.277174 O\n0.037938 0.252727 0.222826 O\n0.473459 0.208849 0.965936 O\n0.973459 0.791151 0.534064 O\n0.526541 0.791151 0.034064 O\n0.026541 0.208849 0.465936 O\n0.929435 0.597510 0.177227 O\n0.429435 0.402490 0.322773 O\n0.070565 0.402490 0.822773 O\n0.570565 0.597510 0.677227 O\n0.772179 0.298723 0.200492 O\n0.272179 0.701277 0.299508 O\n0.227821 0.701277 0.799508 O\n0.727821 0.298723 0.700492 O\n0.695352 0.412316 0.444367 O\n0.195352 0.587684 0.055633 O\n0.304648 0.587684 0.555633 O\n0.804648 0.412316 0.944367 O\n0.745026 0.771011 0.283019 O\n0.245026 0.228989 0.216981 O\n0.254974 0.228989 0.716981 O\n0.754974 0.771011 0.783019 O\n0.874990 0.456939 0.406008 O\n0.374990 0.543061 0.093992 O\n0.125010 0.543061 0.593992 O\n0.625010 0.456939 0.906008 O\n0.068336 0.644821 0.345057 O\n0.568336 0.355179 0.154943 O\n0.931664 0.355179 0.654943 O\n0.674656 0.091967 0.107128 O\n",
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{
"id": "mp-1979079",
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"structure_string": "Li8 Cr2 Te4 W2 O24\n1.0\n-5.474346 2.946040 -4.268068\n-4.887386 6.204112 4.284468\n5.479134 2.924751 -4.288270\nLi Cr Te W O\n8 2 4 2 24\ndirect\n0.065361 0.303839 0.926472 Li\n0.566180 0.306107 0.430514 Li\n0.319962 0.765744 0.179600 Li\n0.827712 0.765971 0.669947 Li\n0.875815 0.746866 0.138019 Li\n0.374651 0.742481 0.631911 Li\n0.547593 0.309112 0.947828 Li\n0.042163 0.308145 0.453802 Li\n0.242272 0.499454 0.251581 Cr\n0.748711 0.501668 0.759549 Cr\n0.249829 0.503028 0.753316 Te\n0.751086 0.504176 0.253292 Te\n0.990841 0.002561 0.509647 Te\n0.495774 0.000389 0.002186 Te\n0.496473 0.004824 0.501844 W\n0.997669 0.004841 0.002571 W\n0.525967 0.429984 0.768710 O\n0.027912 0.424722 0.267336 O\n0.189544 0.753356 0.937397 O\n0.700367 0.754012 0.428531 O\n0.047166 0.065581 0.258788 O\n0.544122 0.056659 0.773593 O\n0.235339 0.428247 0.956147 O\n0.729450 0.438279 0.462127 O\n0.311465 0.918928 0.520680 O\n0.784394 0.936553 0.031938 O\n0.082634 0.743341 0.297646 O\n0.573549 0.763034 0.808807 O\n0.940867 0.258567 0.684680 O\n0.450781 0.237126 0.169950 O\n0.701640 0.065270 0.452764 O\n0.223000 0.054043 0.944527 O\n0.795045 0.553531 0.036647 O\n0.297663 0.544253 0.530697 O\n0.969638 0.924284 0.724093 O\n0.465018 0.932519 0.213514 O\n0.820464 0.243779 0.049537 O\n0.310678 0.243702 0.560709 O\n0.486106 0.546736 0.208201 O\n0.981496 0.556687 0.714498 O\n",
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{
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"structure_string": "Ta1 Ge1 Ru2\n1.0\n0.000000 3.114258 3.114258\n3.114258 0.000000 3.114258\n3.114258 3.114258 0.000000\nTa Ge Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ge\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "Fe10 O6 F14\n1.0\n4.782758 0.000000 0.000000\n-0.181713 4.787857 0.000000\n-0.048872 -0.054445 15.805411\nFe O F\n10 6 14\ndirect\n0.007020 0.006127 0.999591 Fe\n0.973836 0.973689 0.201499 Fe\n0.020446 0.022801 0.401902 Fe\n0.033198 0.999552 0.606364 Fe\n0.002720 0.992175 0.794287 Fe\n0.515633 0.515331 0.097215 Fe\n0.478880 0.469302 0.499181 Fe\n0.498911 0.499598 0.299797 Fe\n0.471213 0.511254 0.694395 Fe\n0.502041 0.499145 0.912230 Fe\n0.187695 0.807162 0.696779 O\n0.304169 0.302046 0.002884 O\n0.322928 0.321152 0.395408 O\n0.298922 0.298843 0.591676 O\n0.707398 0.705155 0.000602 O\n0.672562 0.672818 0.198837 O\n0.198386 0.801729 0.095012 F\n0.206082 0.792852 0.299696 F\n0.204858 0.797540 0.502687 F\n0.203215 0.801174 0.904936 F\n0.290684 0.290519 0.197598 F\n0.305305 0.306837 0.813145 F\n0.706236 0.704994 0.398959 F\n0.706791 0.709692 0.587201 F\n0.688512 0.687038 0.810786 F\n0.802275 0.197840 0.094874 F\n0.800698 0.200673 0.504160 F\n0.792644 0.206682 0.299503 F\n0.805143 0.198334 0.903023 F\n0.791597 0.207946 0.695774 F\n",
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