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{
"id": "mp-14127",
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"structure_string": "La8 Fe56 C4\n1.0\n8.792768 0.000000 0.000000\n0.000000 8.792768 0.000000\n0.000000 0.000000 12.021893\nLa Fe C\n8 56 4\ndirect\n0.760665 0.239335 0.000000 La\n0.260665 0.260665 0.500000 La\n0.739335 0.739335 0.500000 La\n0.239335 0.760665 0.000000 La\n0.641959 0.641959 0.000000 La\n0.858041 0.141959 0.500000 La\n0.141959 0.858041 0.500000 La\n0.358041 0.358041 0.000000 La\n0.098259 0.098259 0.712202 Fe\n0.901741 0.901741 0.712202 Fe\n0.098259 0.098259 0.287798 Fe\n0.598259 0.401741 0.212202 Fe\n0.401741 0.598259 0.212202 Fe\n0.401741 0.598259 0.787798 Fe\n0.598259 0.401741 0.787798 Fe\n0.901741 0.901741 0.287798 Fe\n0.000000 0.000000 0.894350 Fe\n0.500000 0.500000 0.394350 Fe\n0.500000 0.500000 0.605650 Fe\n0.000000 0.000000 0.105650 Fe\n0.359737 0.036274 0.321934 Fe\n0.640263 0.963726 0.321934 Fe\n0.036274 0.359737 0.678066 Fe\n0.536274 0.140263 0.821934 Fe\n0.463726 0.859737 0.821934 Fe\n0.140263 0.536274 0.178066 Fe\n0.859737 0.463726 0.178066 Fe\n0.963726 0.640263 0.678066 Fe\n0.640263 0.963726 0.678066 Fe\n0.359737 0.036274 0.678066 Fe\n0.963726 0.640263 0.321934 Fe\n0.463726 0.859737 0.178066 Fe\n0.536274 0.140263 0.178066 Fe\n0.859737 0.463726 0.821934 Fe\n0.140263 0.536274 0.821934 Fe\n0.036274 0.359737 0.321934 Fe\n0.682838 0.682838 0.745114 Fe\n0.317162 0.317162 0.745114 Fe\n0.682838 0.682838 0.254886 Fe\n0.182838 0.817162 0.245114 Fe\n0.817162 0.182838 0.245114 Fe\n0.817162 0.182838 0.754886 Fe\n0.182838 0.817162 0.754886 Fe\n0.317162 0.317162 0.254886 Fe\n0.065672 0.275292 0.120210 Fe\n0.934328 0.724708 0.120210 Fe\n0.275292 0.065672 0.879790 Fe\n0.775292 0.434328 0.620210 Fe\n0.224708 0.565672 0.620210 Fe\n0.434328 0.775292 0.379790 Fe\n0.565672 0.224708 0.379790 Fe\n0.724708 0.934328 0.879790 Fe\n0.934328 0.724708 0.879790 Fe\n0.065672 0.275292 0.879790 Fe\n0.724708 0.934328 0.120210 Fe\n0.224708 0.565672 0.379790 Fe\n0.775292 0.434328 0.379790 Fe\n0.565672 0.224708 0.620210 Fe\n0.434328 0.775292 0.620210 Fe\n0.275292 0.065672 0.120210 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.875335 0.875335 0.000000 C\n0.624665 0.375335 0.500000 C\n0.375335 0.624665 0.500000 C\n0.124665 0.124665 0.000000 C\n",
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"formula_full": "La8 Fe56 C4",
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"updated_at": "2021-11-28T01:37:37.325000Z",
"spacegroup": 136
},
{
"id": "mp-1197448",
"created_at": "2022-09-04T14:45:07.404848Z",
"structure_string": "Tm4 B16 Ru16\n1.0\n-3.735451 3.735451 7.525835\n3.735451 -3.735451 7.525835\n3.735451 3.735451 -7.525835\nTm B Ru\n4 16 16\ndirect\n0.750000 0.750000 0.000000 Tm\n0.250000 0.250000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.722294 0.413231 0.972201 B\n0.222294 0.250093 0.309063 B\n0.663231 0.472294 0.472201 B\n0.163231 0.691030 0.190937 B\n0.027706 0.836769 0.527799 B\n0.527706 0.999907 0.190937 B\n0.086769 0.777706 0.027799 B\n0.586769 0.558970 0.309063 B\n0.941030 0.913231 0.690937 B\n0.441030 0.750093 0.027799 B\n0.500093 0.972294 0.809063 B\n0.000093 0.191030 0.527799 B\n0.808970 0.336769 0.809063 B\n0.308970 0.499907 0.472201 B\n0.249907 0.277706 0.690937 B\n0.749907 0.058970 0.972201 B\n0.039062 0.572043 0.234976 Ru\n0.539062 0.304086 0.467019 Ru\n0.822043 0.789062 0.734976 Ru\n0.322043 0.587067 0.032981 Ru\n0.710938 0.677957 0.265024 Ru\n0.210938 0.945914 0.032981 Ru\n0.927957 0.460938 0.765024 Ru\n0.427957 0.662933 0.467019 Ru\n0.837067 0.072043 0.532981 Ru\n0.337067 0.804086 0.765024 Ru\n0.554086 0.289062 0.967019 Ru\n0.054086 0.087067 0.265024 Ru\n0.912933 0.177957 0.967019 Ru\n0.412933 0.445914 0.734976 Ru\n0.195914 0.960938 0.532981 Ru\n0.695914 0.162933 0.234976 Ru\n",
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"spacegroup": 142
},
{
"id": "mp-1192202",
"created_at": "2022-09-04T14:46:35.663634Z",
"structure_string": "Dy4 C4 O16\n1.0\n4.880372 0.000000 0.000000\n0.000000 7.135251 0.000000\n0.000000 0.000000 8.741837\nDy C O\n4 4 16\ndirect\n0.026019 0.878539 0.340274 Dy\n0.473981 0.121461 0.840274 Dy\n0.973981 0.378539 0.159726 Dy\n0.526019 0.621461 0.659726 Dy\n0.007232 0.952142 0.673537 C\n0.492768 0.047858 0.173537 C\n0.992768 0.452142 0.826463 C\n0.507232 0.547858 0.326463 C\n0.967867 0.692231 0.140940 O\n0.532133 0.307769 0.640940 O\n0.032133 0.192231 0.359060 O\n0.467867 0.807769 0.859060 O\n0.540047 0.949599 0.292361 O\n0.959953 0.050401 0.792361 O\n0.459953 0.449599 0.207639 O\n0.040047 0.550401 0.707639 O\n0.762353 0.576163 0.368449 O\n0.737647 0.423837 0.868449 O\n0.237647 0.076163 0.131551 O\n0.262353 0.923837 0.631551 O\n0.316648 0.616621 0.413376 O\n0.183352 0.383379 0.913376 O\n0.683352 0.116621 0.086624 O\n0.816648 0.883379 0.586624 O\n",
"nsites": 24,
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"elements": [
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"density": 5.2041247594641975,
"density_atomic": 0.07883995276875053,
"volume": 304.41418541174954,
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"formula_full": "Dy4 C4 O16",
"formula_reduced": "DyCO4",
"formula_anonymous": "ABC4",
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{
"id": "mp-864957",
"created_at": "2022-09-04T14:40:59.488479Z",
"structure_string": "Mn1 Sb1 Ru2\n1.0\n0.000000 3.120765 3.120765\n3.120765 0.000000 3.120765\n3.120765 3.120765 0.000000\nMn Sb Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "Mn1 Sb1 Ru2",
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{
"id": "mp-557076",
"created_at": "2022-09-04T14:46:24.454371Z",
"structure_string": "Si12 O24\n1.0\n10.135915 -4.027404 0.000000\n10.135915 4.027404 0.000000\n8.535666 0.000000 6.789636\nSi O\n12 24\ndirect\n0.958975 0.049299 0.639336 Si\n0.541025 0.860664 0.450701 Si\n0.549299 0.458975 0.139336 Si\n0.860664 0.450701 0.541025 Si\n0.360664 0.041025 0.950701 Si\n0.049299 0.639336 0.958975 Si\n0.041025 0.950701 0.360664 Si\n0.450701 0.541025 0.860664 Si\n0.458975 0.139336 0.549299 Si\n0.139336 0.549299 0.458975 Si\n0.639336 0.958975 0.049299 Si\n0.950701 0.360664 0.041025 Si\n0.823050 0.747973 0.096355 O\n0.903645 0.176950 0.252027 O\n0.000000 0.000000 0.500000 O\n0.403645 0.752027 0.676950 O\n0.247973 0.323050 0.596355 O\n0.596355 0.247973 0.323050 O\n0.752027 0.676950 0.403645 O\n0.176950 0.252027 0.903645 O\n0.096355 0.823050 0.747973 O\n0.994056 0.250000 0.505944 O\n0.505944 0.994056 0.250000 O\n0.500000 0.500000 0.000000 O\n0.005944 0.750000 0.494056 O\n0.676950 0.403645 0.752027 O\n0.494056 0.005944 0.750000 O\n0.250000 0.505944 0.994056 O\n0.500000 0.000000 0.000000 O\n0.750000 0.494056 0.005944 O\n0.252027 0.903645 0.176950 O\n0.500000 0.000000 0.500000 O\n0.747973 0.096355 0.823050 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.323050 0.596355 0.247973 O\n",
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"formula_full": "Si12 O24",
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"energy": -291.20920588,
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{
"id": "mp-773000",
"created_at": "2022-09-04T14:41:18.578949Z",
"structure_string": "Li4 Mn2 V3 Cr3 O16\n1.0\n2.968608 5.078820 0.000000\n-2.968608 5.078820 0.000000\n0.000000 0.479587 9.630451\nLi Mn V Cr O\n4 2 3 3 16\ndirect\n0.663123 0.663123 0.895014 Li\n0.009317 0.009317 0.994607 Li\n0.004430 0.004430 0.494748 Li\n0.332952 0.332952 0.395642 Li\n0.662995 0.662995 0.486577 Mn\n0.331138 0.331138 0.988860 Mn\n0.660312 0.161696 0.714548 V\n0.832004 0.832004 0.209160 V\n0.161696 0.660312 0.714548 V\n0.831588 0.339964 0.215661 Cr\n0.339964 0.831588 0.215661 Cr\n0.168606 0.168606 0.711915 Cr\n0.829157 0.327319 0.602674 O\n0.513569 0.513569 0.332557 O\n0.680176 0.680176 0.104935 O\n0.990831 0.990831 0.310309 O\n0.993388 0.993388 0.810777 O\n0.327319 0.829157 0.602674 O\n0.957345 0.527778 0.336946 O\n0.527778 0.957345 0.336946 O\n0.165909 0.165909 0.098035 O\n0.842415 0.842415 0.605892 O\n0.484735 0.033513 0.833389 O\n0.033513 0.484735 0.833389 O\n0.340091 0.340091 0.603078 O\n0.683004 0.148085 0.106578 O\n0.475787 0.475787 0.843419 O\n0.148085 0.683004 0.106578 O\n",
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"density": 4.016687729964461,
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"volume": 290.3971141232713,
"volume_molar": 6.245758205529014,
"formula_full": "Li4 Mn2 V3 Cr3 O16",
"formula_reduced": "Li4Mn2V3Cr3O16",
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{
"id": "mp-42020",
"created_at": "2022-09-04T14:42:18.366418Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n5.559670 0.000000 0.000000\n0.000000 5.559670 0.000000\n0.000000 0.000000 7.786331\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.733160 Mn\n0.000000 0.500000 0.266840 Mn\n0.500000 0.000000 0.265467 Co\n0.000000 0.500000 0.734533 Co\n0.500000 0.000000 0.997440 O\n0.753992 0.746008 0.316982 O\n0.746008 0.753992 0.683018 O\n0.753992 0.253992 0.316982 O\n0.746008 0.246008 0.683018 O\n0.000000 0.500000 0.002560 O\n0.246008 0.746008 0.316982 O\n0.253992 0.753992 0.683018 O\n0.246008 0.253992 0.316982 O\n0.253992 0.246008 0.683018 O\n",
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"formula_full": "Ba2 Y2 Mn2 Co2 O10",
"formula_reduced": "BaYMnCoO5",
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"spacegroup": 129
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{
"id": "mp-1516357",
"created_at": "2022-09-04T14:45:42.302109Z",
"structure_string": "Na1 Li1 Zr1 W1 O6\n1.0\n-0.000000 -4.034496 -4.034496\n4.034496 0.000000 -4.034496\n4.034496 -4.034496 0.000000\nNa Li Zr W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Li\n-0.000000 0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 W\n0.740522 0.259478 0.259478 O\n0.259478 0.740522 0.740522 O\n0.740522 0.259478 0.740522 O\n0.259478 0.740522 0.259478 O\n0.740522 0.740522 0.259478 O\n0.259478 0.259478 0.740522 O\n",
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{
"id": "mp-1188192",
"created_at": "2022-09-04T14:47:05.884676Z",
"structure_string": "Sm2 Mn2 Fe15\n1.0\n4.787903 -4.233649 0.000000\n4.787903 4.233649 0.000000\n1.044346 0.000000 6.305326\nSm Mn Fe\n2 2 15\ndirect\n0.653471 0.653471 0.653471 Sm\n0.346529 0.346529 0.346529 Sm\n0.904407 0.904407 0.904407 Mn\n0.095593 0.095593 0.095593 Mn\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.711757 0.288243 0.000000 Fe\n0.000000 0.711757 0.288243 Fe\n0.288243 0.000000 0.711757 Fe\n0.000000 0.288243 0.711757 Fe\n0.711757 0.000000 0.288243 Fe\n0.288243 0.711757 0.000000 Fe\n0.339246 0.339246 0.847511 Fe\n0.847511 0.339246 0.339246 Fe\n0.339246 0.847511 0.339246 Fe\n0.660754 0.660754 0.152489 Fe\n0.152489 0.660754 0.660754 Fe\n0.660754 0.152489 0.660754 Fe\n",
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