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{
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{
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{
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"formula_full": "Mg8 Si14",
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{
"id": "mp-1394188",
"created_at": "2022-09-04T14:39:10.031430Z",
"structure_string": "Ca2 Ti4 S8\n1.0\n0.000000 5.369059 5.369059\n5.369059 0.000000 5.369059\n5.369059 5.369059 0.000000\nCa Ti S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.125000 0.125000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.358877 0.358877 0.358877 S\n0.326630 0.891123 0.891123 S\n0.891123 0.891123 0.326630 S\n0.891123 0.326630 0.891123 S\n0.358877 0.358877 0.923370 S\n0.358877 0.923370 0.358877 S\n0.891123 0.891123 0.891123 S\n0.923370 0.358877 0.358877 S\n",
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"formula_full": "Ca2 Ti4 S8",
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{
"id": "mp-1044397",
"created_at": "2022-09-04T14:39:10.044608Z",
"structure_string": "Ti2 Zn2 P6 W2 O24\n1.0\n8.698914 -0.179602 -0.125250\n4.441199 7.481919 -0.125250\n4.441199 2.468095 7.064227\nTi Zn P W O\n2 2 6 2 24\ndirect\n0.146640 0.146640 0.146640 Ti\n0.646640 0.646640 0.646640 Ti\n0.001941 0.001941 0.001941 Zn\n0.501941 0.501941 0.501941 Zn\n0.041480 0.448471 0.759201 P\n0.448471 0.759201 0.041480 P\n0.759201 0.041480 0.448471 P\n0.259201 0.948471 0.541480 P\n0.541480 0.259201 0.948471 P\n0.948471 0.541480 0.259201 P\n0.357894 0.357894 0.357894 W\n0.857894 0.857894 0.857894 W\n0.093991 0.502356 0.330944 O\n0.330944 0.093991 0.502356 O\n0.051517 0.253972 0.918000 O\n0.502356 0.330944 0.093991 O\n0.002356 0.593991 0.830944 O\n0.235480 0.432980 0.602860 O\n0.253972 0.918000 0.051517 O\n0.432980 0.602860 0.235480 O\n0.193349 0.001578 0.377344 O\n0.602860 0.235480 0.432980 O\n0.102860 0.932980 0.735480 O\n0.377344 0.193349 0.001578 O\n0.593991 0.830944 0.002356 O\n0.918000 0.051517 0.253972 O\n0.418000 0.753972 0.551517 O\n0.830944 0.002356 0.593991 O\n0.551517 0.418000 0.753972 O\n0.735480 0.102860 0.932980 O\n0.753972 0.551517 0.418000 O\n0.001578 0.377344 0.193349 O\n0.501578 0.693349 0.877344 O\n0.932980 0.735480 0.102860 O\n0.693349 0.877344 0.501578 O\n0.877344 0.501578 0.693349 O\n",
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"formula_full": "Ti2 Zn2 P6 W2 O24",
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"energy": -288.86537303,
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"spacegroup": 161
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{
"id": "mp-1203980",
"created_at": "2022-09-04T14:39:10.062117Z",
"structure_string": "Lu11 Ni60 C6\n1.0\n-6.169280 6.169280 6.169280\n6.169280 -6.169280 6.169280\n6.169280 6.169280 -6.169280\nLu Ni C\n11 60 6\ndirect\n0.000000 0.000000 0.336862 Lu\n0.000000 0.336862 0.000000 Lu\n0.336862 0.000000 0.000000 Lu\n0.663138 0.663138 0.663138 Lu\n0.000000 0.000000 0.663138 Lu\n0.000000 0.663138 0.000000 Lu\n0.663138 0.000000 0.000000 Lu\n0.336862 0.336862 0.336862 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.000000 0.767408 0.419376 Ni\n0.232592 0.232592 0.651968 Ni\n0.767408 0.000000 0.419376 Ni\n0.000000 0.419376 0.767408 Ni\n0.767408 0.419376 0.000000 Ni\n0.232592 0.651968 0.232592 Ni\n0.651968 0.232592 0.232592 Ni\n0.419376 0.767408 0.000000 Ni\n0.419376 0.000000 0.767408 Ni\n0.348032 0.580623 0.580623 Ni\n0.580623 0.580623 0.348032 Ni\n0.580623 0.348032 0.580623 Ni\n0.000000 0.232592 0.580623 Ni\n0.767408 0.767408 0.348032 Ni\n0.232592 0.000000 0.580623 Ni\n0.000000 0.580623 0.232592 Ni\n0.232592 0.580623 0.000000 Ni\n0.767408 0.348032 0.767408 Ni\n0.348032 0.767408 0.767408 Ni\n0.580623 0.232592 0.000000 Ni\n0.580623 0.000000 0.232592 Ni\n0.651968 0.419376 0.419376 Ni\n0.419376 0.419376 0.651968 Ni\n0.419376 0.651968 0.419376 Ni\n0.148602 0.317236 0.465837 Ni\n0.682764 0.831366 0.148602 Ni\n0.168634 0.851398 0.317236 Ni\n0.851398 0.168634 0.317236 Ni\n0.317236 0.148602 0.465837 Ni\n0.831366 0.682764 0.148602 Ni\n0.851398 0.317236 0.168634 Ni\n0.317236 0.465837 0.148602 Ni\n0.831366 0.148602 0.682764 Ni\n0.148602 0.465837 0.317236 Ni\n0.682764 0.148602 0.831366 Ni\n0.168634 0.317236 0.851398 Ni\n0.148602 0.682764 0.831366 Ni\n0.317236 0.168634 0.851398 Ni\n0.465837 0.148602 0.317236 Ni\n0.148602 0.831366 0.682764 Ni\n0.317236 0.851398 0.168634 Ni\n0.465837 0.317236 0.148602 Ni\n0.851398 0.682764 0.534163 Ni\n0.682764 0.534163 0.851398 Ni\n0.534163 0.851398 0.682764 Ni\n0.851398 0.534163 0.682764 Ni\n0.682764 0.851398 0.534163 Ni\n0.534163 0.682764 0.851398 Ni\n0.855399 0.855399 0.000000 Ni\n0.144601 0.000000 0.144601 Ni\n0.000000 0.144601 0.144601 Ni\n0.144601 0.144601 0.000000 Ni\n0.855399 0.000000 0.855399 Ni\n0.000000 0.855399 0.855399 Ni\n0.750000 0.250000 0.500000 Ni\n0.750000 0.500000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n0.250000 0.500000 0.750000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.750000 0.250000 Ni\n0.706247 0.706247 0.000000 C\n0.293753 0.000000 0.293753 C\n0.000000 0.293753 0.293753 C\n0.293753 0.293753 0.000000 C\n0.706247 0.000000 0.706247 C\n0.000000 0.706247 0.706247 C\n",
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"formula_full": "Lu11 Ni60 C6",
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{
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"created_at": "2022-09-04T14:39:10.052143Z",
"structure_string": "K8 Ca8 S12 O48\n1.0\n10.427200 0.000000 0.000000\n0.000000 10.565217 0.000000\n0.000000 0.000000 10.639885\nK Ca S O\n8 8 12 48\ndirect\n0.309231 0.671399 0.184579 K\n0.190769 0.328601 0.684579 K\n0.440201 0.972287 0.564387 K\n0.690769 0.171399 0.315421 K\n0.059799 0.027713 0.064387 K\n0.559799 0.472287 0.935613 K\n0.940201 0.527713 0.435613 K\n0.809231 0.828601 0.815421 K\n0.331392 0.309146 0.342325 Ca\n0.831392 0.190854 0.657675 Ca\n0.668608 0.809146 0.157675 Ca\n0.168608 0.690854 0.842325 Ca\n0.577058 0.605793 0.592153 Ca\n0.422942 0.105793 0.907847 Ca\n0.922942 0.394207 0.092153 Ca\n0.077058 0.894207 0.407847 Ca\n0.132191 0.001281 0.718124 S\n0.632191 0.498719 0.281876 S\n0.867809 0.501281 0.781876 S\n0.367809 0.998719 0.218124 S\n0.251523 0.610746 0.508019 S\n0.751523 0.889254 0.491981 S\n0.748477 0.110746 0.991981 S\n0.248477 0.389254 0.008019 S\n0.477804 0.787876 0.871936 S\n0.022196 0.212124 0.371936 S\n0.522196 0.287876 0.628064 S\n0.977804 0.712124 0.128064 S\n0.081354 0.899416 0.801939 O\n0.581354 0.600584 0.198061 O\n0.918646 0.399416 0.698061 O\n0.418646 0.100584 0.301939 O\n0.241091 0.067715 0.780586 O\n0.741091 0.432285 0.219414 O\n0.758909 0.567715 0.719414 O\n0.258909 0.932285 0.280586 O\n0.029706 0.094991 0.691757 O\n0.529706 0.405009 0.308243 O\n0.970294 0.594991 0.808243 O\n0.470294 0.905009 0.191757 O\n0.179168 0.943475 0.598639 O\n0.679168 0.556525 0.401361 O\n0.820832 0.443475 0.901361 O\n0.320832 0.056525 0.098639 O\n0.383427 0.661732 0.490972 O\n0.883427 0.838268 0.509028 O\n0.159453 0.690734 0.435708 O\n0.616573 0.161732 0.009028 O\n0.243178 0.479287 0.456851 O\n0.743178 0.020713 0.543149 O\n0.756822 0.979287 0.043149 O\n0.256822 0.520713 0.956851 O\n0.214106 0.607163 0.642758 O\n0.714106 0.892837 0.357242 O\n0.785894 0.107163 0.857242 O\n0.285894 0.392837 0.142758 O\n0.024777 0.303952 0.266121 O\n0.524777 0.196048 0.733879 O\n0.975223 0.803952 0.233879 O\n0.475223 0.696048 0.766121 O\n0.989570 0.083059 0.324503 O\n0.489570 0.416941 0.675497 O\n0.010430 0.583059 0.175497 O\n0.510430 0.916941 0.824503 O\n0.922559 0.254018 0.463468 O\n0.422559 0.245982 0.536532 O\n0.077441 0.754018 0.036532 O\n0.577441 0.745982 0.963468 O\n0.150865 0.209269 0.432708 O\n0.650865 0.290731 0.567292 O\n0.849135 0.709269 0.067292 O\n0.349135 0.790731 0.932708 O\n0.340547 0.309266 0.935708 O\n0.840547 0.190734 0.064292 O\n0.659453 0.809266 0.564292 O\n0.116573 0.338268 0.990972 O\n",
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{
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