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{
"id": "mp-1363943",
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"structure_string": "Zn12 Fe8 Ge12 O48\n1.0\n-6.075140 6.075140 6.075140\n6.075140 -6.075140 6.075140\n6.075140 6.075140 -6.075140\nZn Fe Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Zn\n0.750000 0.625000 0.875000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.750000 0.125000 0.375000 Zn\n0.250000 0.375000 0.125000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.250000 0.375000 Zn\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.417988 0.817442 0.791014 O\n0.873026 0.399453 0.082012 O\n0.100547 0.973572 0.682558 O\n0.526428 0.626974 0.708986 O\n0.682558 0.082012 0.708986 O\n0.626974 0.708986 0.526428 O\n0.626974 0.417988 0.100547 O\n0.708986 0.526428 0.626974 O\n0.817442 0.526428 0.399453 O\n0.973572 0.791014 0.873026 O\n0.791014 0.873026 0.973572 O\n0.708986 0.682558 0.082012 O\n0.417988 0.100547 0.626974 O\n0.399453 0.817442 0.526428 O\n0.082012 0.708986 0.682558 O\n0.100547 0.626974 0.417988 O\n0.526428 0.399453 0.817442 O\n0.082012 0.873026 0.399453 O\n0.973572 0.682558 0.100547 O\n0.182558 0.473572 0.600547 O\n0.682558 0.100547 0.973572 O\n0.791014 0.417988 0.817442 O\n0.399453 0.082012 0.873026 O\n0.873026 0.973572 0.791014 O\n0.582012 0.182558 0.208986 O\n0.126974 0.600547 0.917988 O\n0.899453 0.026428 0.317442 O\n0.473572 0.373026 0.291014 O\n0.317442 0.917988 0.291014 O\n0.373026 0.291014 0.473572 O\n0.373026 0.582012 0.899453 O\n0.291014 0.473572 0.373026 O\n0.126974 0.026428 0.208986 O\n0.600547 0.917988 0.126974 O\n0.208986 0.582012 0.182558 O\n0.182558 0.208986 0.582012 O\n0.317442 0.899453 0.026428 O\n0.026428 0.317442 0.899453 O\n0.917988 0.126974 0.600547 O\n0.473572 0.600547 0.182558 O\n0.899453 0.373026 0.582012 O\n0.917988 0.291014 0.317442 O\n0.600547 0.182558 0.473572 O\n0.582012 0.899453 0.373026 O\n0.291014 0.317442 0.917988 O\n0.208986 0.126974 0.026428 O\n0.026428 0.208986 0.126974 O\n0.817442 0.791014 0.417988 O\n",
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"elements": [
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],
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"volume": 896.8686903788509,
"volume_molar": 6.751336870872873,
"formula_full": "Zn12 Fe8 Ge12 O48",
"formula_reduced": "Zn3Fe2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -521.9624718499999,
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"updated_at": "2021-11-28T01:36:52.543000Z",
"spacegroup": 230
},
{
"id": "mp-1210926",
"created_at": "2022-09-04T14:45:14.830376Z",
"structure_string": "Pr4 Re12 O64\n1.0\n7.496237 0.000000 0.000000\n0.000000 11.444285 0.000000\n0.000000 1.041260 16.145557\nPr Re O\n4 12 64\ndirect\n0.896507 0.794169 0.658109 Pr\n0.103493 0.205831 0.341891 Pr\n0.396507 0.205831 0.841891 Pr\n0.603493 0.794169 0.158109 Pr\n0.370795 0.857132 0.921712 Re\n0.629205 0.142868 0.078288 Re\n0.870795 0.142868 0.578288 Re\n0.129205 0.857132 0.421712 Re\n0.380560 0.942675 0.663590 Re\n0.619440 0.057325 0.336410 Re\n0.880560 0.057325 0.836410 Re\n0.119440 0.942675 0.163590 Re\n0.223417 0.563290 0.570479 Re\n0.776583 0.436710 0.429521 Re\n0.723417 0.436710 0.929521 Re\n0.276583 0.563290 0.070479 Re\n0.345242 0.573471 0.967582 O\n0.654758 0.426529 0.032418 O\n0.845242 0.426529 0.532418 O\n0.154758 0.573471 0.467582 O\n0.274628 0.417176 0.599046 O\n0.725372 0.582824 0.400954 O\n0.774628 0.582824 0.900954 O\n0.225372 0.417176 0.099046 O\n0.331350 0.002286 0.565903 O\n0.668650 0.997714 0.434097 O\n0.831350 0.997714 0.934097 O\n0.168650 0.002286 0.065903 O\n0.495505 0.800841 0.843509 O\n0.504495 0.199159 0.156491 O\n0.995505 0.199159 0.656491 O\n0.004495 0.800841 0.343509 O\n0.052244 0.801704 0.521564 O\n0.947756 0.198296 0.478436 O\n0.552244 0.198296 0.978436 O\n0.447756 0.801704 0.021564 O\n0.893664 0.989220 0.588914 O\n0.106336 0.010780 0.411086 O\n0.393664 0.010780 0.911086 O\n0.606336 0.989220 0.088914 O\n0.285561 0.517859 0.780225 O\n0.714439 0.482141 0.219775 O\n0.785561 0.482141 0.719775 O\n0.214439 0.517859 0.280225 O\n0.148327 0.823038 0.907038 O\n0.851673 0.176962 0.092962 O\n0.648327 0.176962 0.592962 O\n0.351673 0.823038 0.407038 O\n0.053018 0.614076 0.637976 O\n0.946982 0.385924 0.362024 O\n0.553018 0.385924 0.862024 O\n0.446982 0.614076 0.137976 O\n0.914791 0.866631 0.161954 O\n0.085209 0.133369 0.838046 O\n0.414791 0.133369 0.338046 O\n0.585209 0.866631 0.661954 O\n0.986788 0.675349 0.798944 O\n0.013212 0.324651 0.201056 O\n0.486788 0.324651 0.701056 O\n0.513212 0.675349 0.298944 O\n0.714076 0.740964 0.530030 O\n0.285924 0.259036 0.469970 O\n0.214076 0.259036 0.969970 O\n0.785924 0.740964 0.030030 O\n0.887655 0.943723 0.768000 O\n0.112345 0.056277 0.232000 O\n0.387655 0.056277 0.732000 O\n0.612345 0.943723 0.268000 O\n0.205470 0.845621 0.693346 O\n0.794530 0.154379 0.306654 O\n0.705470 0.154379 0.806654 O\n0.294530 0.845621 0.193346 O\n0.207124 0.423040 0.785259 O\n0.792876 0.576960 0.214741 O\n0.707124 0.576960 0.714741 O\n0.292876 0.423040 0.285259 O\n0.414119 0.649103 0.579861 O\n0.585881 0.350897 0.420139 O\n0.914119 0.350897 0.920139 O\n0.085881 0.649103 0.079861 O\n",
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"elements": [
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"Re",
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],
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"density": 4.582088079840831,
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"volume": 1385.1123625372431,
"volume_molar": 10.426677019519287,
"formula_full": "Pr4 Re12 O64",
"formula_reduced": "PrRe3O16",
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"spacegroup": 14
},
{
"id": "mp-1245332",
"created_at": "2022-09-04T14:45:06.127342Z",
"structure_string": "Mn40 Fe4 N36\n1.0\n6.682341 0.000000 0.807980\n0.000000 7.174928 0.000000\n-2.646459 0.000000 16.352049\nMn Fe N\n40 4 36\ndirect\n0.556576 0.862721 0.104720 Mn\n0.443424 0.362721 0.395280 Mn\n0.443424 0.137279 0.895280 Mn\n0.556576 0.637279 0.604720 Mn\n0.543679 0.116430 0.573138 Mn\n0.456321 0.616430 0.926862 Mn\n0.456321 0.883570 0.426862 Mn\n0.543679 0.383570 0.073138 Mn\n0.799647 0.789296 0.720889 Mn\n0.200353 0.289296 0.779111 Mn\n0.200353 0.210704 0.279111 Mn\n0.799647 0.710704 0.220889 Mn\n0.770954 0.362803 0.676387 Mn\n0.229046 0.862803 0.823613 Mn\n0.229046 0.637197 0.323613 Mn\n0.770954 0.137197 0.176387 Mn\n0.715113 0.373129 0.866443 Mn\n0.284887 0.873129 0.633557 Mn\n0.284887 0.626871 0.133557 Mn\n0.715113 0.126871 0.366443 Mn\n0.968422 0.094194 0.875871 Mn\n0.031578 0.594194 0.624129 Mn\n0.031578 0.905806 0.124129 Mn\n0.968422 0.405806 0.375871 Mn\n0.997758 0.104495 0.643146 Mn\n0.002242 0.604495 0.856854 Mn\n0.002242 0.895505 0.356854 Mn\n0.997758 0.395505 0.143146 Mn\n0.305256 0.366860 0.622295 Mn\n0.694744 0.866860 0.877705 Mn\n0.694744 0.633140 0.377705 Mn\n0.305256 0.133140 0.122295 Mn\n0.513324 0.042487 0.741227 Mn\n0.486676 0.542487 0.758773 Mn\n0.486676 0.957513 0.258773 Mn\n0.513324 0.457513 0.241227 Mn\n0.829761 0.812611 0.523267 Mn\n0.170239 0.312611 0.976733 Mn\n0.170239 0.187389 0.476733 Mn\n0.829761 0.687389 0.023267 Mn\n0.821229 0.437626 0.522898 Fe\n0.178771 0.937626 0.977102 Fe\n0.178771 0.562374 0.477102 Fe\n0.821229 0.062374 0.022898 Fe\n0.600049 0.382837 0.584112 N\n0.399951 0.882837 0.915888 N\n0.399951 0.617163 0.415888 N\n0.600049 0.117163 0.084112 N\n0.479451 0.272295 0.800159 N\n0.520549 0.772295 0.699841 N\n0.520549 0.727705 0.199841 N\n0.479451 0.227705 0.300159 N\n0.720304 0.111946 0.919762 N\n0.279696 0.611946 0.580238 N\n0.279696 0.888054 0.080238 N\n0.720304 0.388054 0.419762 N\n0.558809 0.859543 0.543980 N\n0.441191 0.359543 0.956020 N\n0.441191 0.140457 0.456020 N\n0.558809 0.640457 0.043980 N\n0.725872 0.100227 0.675580 N\n0.274128 0.600227 0.824420 N\n0.274128 0.899773 0.324420 N\n0.725872 0.399773 0.175580 N\n0.058206 0.363934 0.681670 N\n0.941794 0.863934 0.818330 N\n0.941794 0.636066 0.318330 N\n0.058206 0.136066 0.181670 N\n0.023148 0.340960 0.873475 N\n0.976852 0.840960 0.626525 N\n0.976852 0.659040 0.126525 N\n0.023148 0.159040 0.373475 N\n0.254079 0.123565 0.583277 N\n0.745921 0.623565 0.916723 N\n0.745921 0.876435 0.416723 N\n0.254079 0.376435 0.083277 N\n0.232119 0.027058 0.736263 N\n0.767881 0.527058 0.763737 N\n0.767881 0.972942 0.263737 N\n0.232119 0.472942 0.236263 N\n",
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],
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"density": 6.076608916412507,
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"volume": 799.3461968191252,
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"formula_full": "Mn40 Fe4 N36",
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"energy": -721.28262051,
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{
"id": "mp-1041564",
"created_at": "2022-09-04T14:45:13.096006Z",
"structure_string": "Ca8 Ti8 Si16 O48\n1.0\n5.412396 0.000000 0.000000\n0.000000 9.676939 0.000000\n0.000000 0.000000 19.305537\nCa Ti Si O\n8 8 16 48\ndirect\n0.621135 0.148975 0.378054 Ca\n0.378865 0.851025 0.621946 Ca\n0.621135 0.648975 0.121946 Ca\n0.121135 0.851025 0.121946 Ca\n0.878865 0.148975 0.878054 Ca\n0.378865 0.351025 0.878054 Ca\n0.121135 0.351025 0.378054 Ca\n0.878865 0.648975 0.621946 Ca\n0.365442 0.979196 0.873498 Ti\n0.634558 0.020804 0.126502 Ti\n0.865442 0.020804 0.626502 Ti\n0.134558 0.979196 0.373498 Ti\n0.365442 0.479196 0.626502 Ti\n0.634558 0.520804 0.373498 Ti\n0.865442 0.520804 0.873498 Ti\n0.134558 0.479196 0.126502 Ti\n0.551187 0.664200 0.771505 Si\n0.726813 0.833096 0.474344 Si\n0.773187 0.833096 0.974344 Si\n0.948813 0.164200 0.228495 Si\n0.051187 0.335800 0.728495 Si\n0.448813 0.835800 0.271505 Si\n0.226813 0.666904 0.474344 Si\n0.726813 0.333096 0.025656 Si\n0.773187 0.333096 0.525656 Si\n0.948813 0.664200 0.271505 Si\n0.448813 0.335800 0.228495 Si\n0.551187 0.164200 0.728495 Si\n0.273187 0.166904 0.525656 Si\n0.051187 0.835800 0.771505 Si\n0.273187 0.666904 0.974344 Si\n0.226813 0.166904 0.025656 Si\n0.948045 0.519177 0.312356 O\n0.309994 0.031787 0.067864 O\n0.051955 0.480823 0.687644 O\n0.738105 0.347043 0.941511 O\n0.238105 0.152957 0.941511 O\n0.930514 0.206806 0.047978 O\n0.972868 0.652582 0.187710 O\n0.027132 0.847418 0.687710 O\n0.738105 0.847043 0.558489 O\n0.972868 0.152582 0.312290 O\n0.448045 0.480823 0.187644 O\n0.761895 0.347043 0.441511 O\n0.690006 0.968213 0.932136 O\n0.472868 0.847418 0.187710 O\n0.551955 0.019177 0.687644 O\n0.309994 0.531787 0.432136 O\n0.448045 0.980823 0.312356 O\n0.172475 0.771947 0.298125 O\n0.327525 0.771947 0.798125 O\n0.569486 0.706806 0.952022 O\n0.761895 0.847043 0.058489 O\n0.527132 0.652582 0.687710 O\n0.809994 0.468213 0.067864 O\n0.172475 0.271947 0.201875 O\n0.261895 0.152957 0.441511 O\n0.527132 0.152582 0.812290 O\n0.690006 0.468213 0.567864 O\n0.238105 0.652957 0.558489 O\n0.190006 0.531787 0.932136 O\n0.672475 0.728053 0.298125 O\n0.051955 0.980823 0.812356 O\n0.827525 0.728053 0.798125 O\n0.827525 0.228053 0.701875 O\n0.809994 0.968213 0.432136 O\n0.261895 0.652957 0.058489 O\n0.190006 0.031787 0.567864 O\n0.327525 0.271947 0.701875 O\n0.069486 0.793194 0.952022 O\n0.430514 0.793194 0.452022 O\n0.672475 0.228053 0.201875 O\n0.430514 0.293194 0.047978 O\n0.569486 0.206806 0.547978 O\n0.069486 0.293194 0.547978 O\n0.472868 0.347418 0.312290 O\n0.551955 0.519177 0.812356 O\n0.930514 0.706806 0.452022 O\n0.027132 0.347418 0.812290 O\n0.948045 0.019177 0.187644 O\n",
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"volume_molar": 7.611502066435103,
"formula_full": "Ca8 Ti8 Si16 O48",
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"energy": -649.24167895,
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},
{
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}