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{
"id": "mp-1520146",
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"structure_string": "Ba2 Pr1 Ti1 O6\n1.0\n0.000000 -4.327779 -4.327779\n4.327779 -0.000000 -4.327779\n4.327779 -4.327779 0.000000\nBa Pr Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 -0.000000 Pr\n0.500000 0.500000 0.500000 Ti\n0.728813 0.271187 0.271187 O\n0.271187 0.728813 0.728813 O\n0.728813 0.271187 0.728813 O\n0.271187 0.728813 0.271187 O\n0.728813 0.728813 0.271187 O\n0.271187 0.271187 0.728813 O\n",
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{
"id": "mp-696075",
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"structure_string": "Ca6 H6 S6 O27\n1.0\n3.575176 8.858588 0.000000\n-3.575176 8.858588 0.000000\n0.000000 8.662890 8.865579\nCa H S O\n6 6 6 27\ndirect\n0.463977 0.536023 0.000000 Ca\n0.004216 0.995784 0.500000 Ca\n0.096134 0.566308 0.432129 Ca\n0.433692 0.903866 0.567871 Ca\n0.917190 0.412615 0.082905 Ca\n0.587385 0.082810 0.917095 Ca\n0.646894 0.350700 0.437492 H\n0.649300 0.353106 0.562508 H\n0.996612 0.336009 0.874990 H\n0.663991 0.003388 0.125010 H\n0.188294 0.144352 0.939408 H\n0.855648 0.811706 0.060592 H\n0.191291 0.644093 0.810929 S\n0.355907 0.808709 0.189071 S\n0.206374 0.295620 0.250049 S\n0.704380 0.793626 0.749951 S\n0.855194 0.313285 0.689152 S\n0.686715 0.144806 0.310848 S\n0.700017 0.262904 0.151551 O\n0.737096 0.299983 0.848449 O\n0.212867 0.760372 0.649005 O\n0.239628 0.787133 0.350995 O\n0.587574 0.709837 0.145685 O\n0.290163 0.412426 0.854315 O\n0.088946 0.215754 0.641476 O\n0.784246 0.911054 0.358524 O\n0.158628 0.477459 0.255462 O\n0.522541 0.841372 0.744538 O\n0.655944 0.977061 0.753752 O\n0.022939 0.344056 0.246248 O\n0.457947 0.227969 0.414623 O\n0.772031 0.542053 0.585377 O\n0.959259 0.725039 0.910235 O\n0.274961 0.040741 0.089765 O\n0.315827 0.704118 0.168323 O\n0.295882 0.684173 0.831677 O\n0.820937 0.196100 0.673935 O\n0.803900 0.179063 0.326065 O\n0.744711 0.602968 0.890988 O\n0.397032 0.255289 0.109012 O\n0.256073 0.099649 0.385998 O\n0.900351 0.743927 0.614002 O\n0.567887 0.432113 0.500000 O\n0.133617 0.201095 0.866566 O\n0.798905 0.866383 0.133434 O\n",
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"formula_full": "Ca6 H6 S6 O27",
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"spacegroup": 5
},
{
"id": "mp-978695",
"created_at": "2022-09-04T14:47:37.900400Z",
"structure_string": "Sm2 Fe2 P2\n1.0\n3.823916 0.000000 0.000000\n0.000000 3.823916 0.000000\n0.000000 0.000000 7.427396\nSm Fe P\n2 2 2\ndirect\n0.500000 0.000000 0.688663 Sm\n0.000000 0.500000 0.311337 Sm\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.159386 P\n0.000000 0.500000 0.840614 P\n",
"nsites": 6,
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"density": 7.252731908882948,
"density_atomic": 0.05524563678884171,
"volume": 108.60586190603664,
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"formula_full": "Sm2 Fe2 P2",
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"formula_anonymous": "ABC",
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{
"id": "mp-542863",
"created_at": "2022-09-04T14:47:37.139337Z",
"structure_string": "Ca14 Nb2 Si8 O34 F2\n1.0\n10.557581 0.000000 0.000000\n0.000000 7.452520 0.000000\n0.000000 3.656348 10.341970\nCa Nb Si O F\n14 2 8 34 2\ndirect\n0.649453 0.519152 0.931475 Ca\n0.350547 0.519152 0.431475 Ca\n0.665338 0.025684 0.919982 Ca\n0.334662 0.025684 0.419982 Ca\n0.380900 0.315905 0.807647 Ca\n0.619100 0.315905 0.307647 Ca\n0.373184 0.828455 0.828400 Ca\n0.626816 0.828455 0.328400 Ca\n0.132637 0.650097 0.658721 Ca\n0.867363 0.650097 0.158721 Ca\n0.836673 0.449248 0.573029 Ca\n0.163327 0.449248 0.073029 Ca\n0.846353 0.960447 0.560198 Ca\n0.153647 0.960447 0.060198 Ca\n0.140597 0.139197 0.682184 Nb\n0.859403 0.139197 0.182184 Nb\n0.069413 0.338961 0.361951 Si\n0.930587 0.338961 0.861951 Si\n0.054599 0.759392 0.376237 Si\n0.945401 0.759392 0.876237 Si\n0.555912 0.647958 0.616623 Si\n0.444088 0.647958 0.116623 Si\n0.559762 0.210711 0.606857 Si\n0.440238 0.210711 0.106857 Si\n0.012507 0.214795 0.504792 O\n0.987493 0.214795 0.004792 O\n0.970846 0.731200 0.507404 O\n0.029154 0.731200 0.007404 O\n0.999330 0.310710 0.235464 O\n0.000670 0.310710 0.735464 O\n0.008262 0.926674 0.244320 O\n0.991738 0.926674 0.744320 O\n0.220985 0.323620 0.345536 O\n0.779015 0.323620 0.845536 O\n0.202966 0.770668 0.411575 O\n0.797034 0.770668 0.911575 O\n0.505206 0.631724 0.760265 O\n0.494794 0.631724 0.260265 O\n0.508012 0.075959 0.747113 O\n0.491988 0.075959 0.247113 O\n0.468588 0.769712 0.494979 O\n0.531412 0.769712 0.994979 O\n0.478653 0.218222 0.478344 O\n0.521347 0.218222 0.978344 O\n0.704764 0.701078 0.583329 O\n0.295236 0.701078 0.083329 O\n0.710588 0.190692 0.582794 O\n0.289412 0.190692 0.082794 O\n0.232372 0.956253 0.629496 O\n0.767628 0.956253 0.129496 O\n0.235081 0.373424 0.623425 O\n0.764919 0.373424 0.123425 O\n0.221850 0.065330 0.845735 O\n0.778150 0.065330 0.345735 O\n0.027251 0.566489 0.334564 O\n0.972749 0.566489 0.834564 O\n0.529409 0.426022 0.616706 O\n0.470591 0.426022 0.116706 O\n0.248270 0.549720 0.850456 F\n0.751730 0.549720 0.350456 F\n",
"nsites": 60,
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"elements": [
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"O",
"F"
],
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"density": 3.1703537704207734,
"density_atomic": 0.07373614091249305,
"volume": 813.7122346992024,
"volume_molar": 8.167149359154589,
"formula_full": "Ca14 Nb2 Si8 O34 F2",
"formula_reduced": "Ca7NbSi4O17F",
"formula_anonymous": "ABC4D7E17",
"energy": -472.54019393,
"energy_per_atom": -7.875669898833333,
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"updated_at": "2021-11-28T01:38:10.639000Z",
"spacegroup": 7
},
{
"id": "mp-1220876",
"created_at": "2022-09-04T14:47:37.221271Z",
"structure_string": "Na1 Sb1 Te2\n1.0\n4.452046 0.000000 0.000000\n0.000000 4.452046 0.000000\n0.000000 0.000000 6.194159\nNa Sb Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 4,
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"density_atomic": 0.032580545853600165,
"volume": 122.77265144586269,
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"formula_full": "Na1 Sb1 Te2",
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"updated_at": "2021-11-28T01:38:20.214000Z",
"spacegroup": 123
},
{
"id": "mp-855",
"created_at": "2022-09-04T14:47:37.267827Z",
"structure_string": "Mg2 Be26\n1.0\n0.000000 5.042905 5.042905\n5.042905 0.000000 5.042905\n5.042905 5.042905 0.000000\nMg Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.065254 0.290218 0.934746 Be\n0.790218 0.565254 0.434746 Be\n0.565254 0.790218 0.209782 Be\n0.209782 0.565254 0.790218 Be\n0.790218 0.434746 0.209782 Be\n0.565254 0.434746 0.790218 Be\n0.209782 0.790218 0.434746 Be\n0.934746 0.065254 0.290218 Be\n0.290218 0.934746 0.065254 Be\n0.065254 0.709782 0.290218 Be\n0.065254 0.934746 0.709782 Be\n0.290218 0.709782 0.934746 Be\n0.709782 0.065254 0.934746 Be\n0.709782 0.290218 0.065254 Be\n0.934746 0.290218 0.709782 Be\n0.434746 0.790218 0.565254 Be\n0.434746 0.209782 0.790218 Be\n0.790218 0.209782 0.565254 Be\n0.434746 0.565254 0.209782 Be\n0.209782 0.434746 0.565254 Be\n0.565254 0.209782 0.434746 Be\n0.290218 0.065254 0.709782 Be\n0.934746 0.709782 0.065254 Be\n0.709782 0.934746 0.290218 Be\n",
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{
"id": "mp-18082",
"created_at": "2022-09-04T14:47:37.365657Z",
"structure_string": "Sm6 Ti6 Se4 O16\n1.0\n3.902810 0.000000 0.000000\n0.000000 9.874374 0.000000\n0.000000 4.907561 12.617391\nSm Ti Se O\n6 6 4 16\ndirect\n0.250000 0.417497 0.914368 Sm\n0.750000 0.582503 0.085632 Sm\n0.750000 0.408686 0.410967 Sm\n0.250000 0.591314 0.589033 Sm\n0.250000 0.952203 0.160055 Sm\n0.750000 0.047797 0.839945 Sm\n0.250000 0.190996 0.603842 Ti\n0.750000 0.686103 0.769636 Ti\n0.250000 0.044857 0.412252 Ti\n0.750000 0.955143 0.587748 Ti\n0.750000 0.809004 0.396158 Ti\n0.250000 0.313897 0.230364 Ti\n0.250000 0.609860 0.253536 Se\n0.750000 0.390140 0.746464 Se\n0.250000 0.836363 0.984050 Se\n0.750000 0.163637 0.015950 Se\n0.250000 0.390195 0.529409 O\n0.750000 0.609805 0.470591 O\n0.750000 0.177896 0.571541 O\n0.250000 0.822104 0.428459 O\n0.250000 0.250272 0.390851 O\n0.750000 0.749728 0.609149 O\n0.250000 0.121217 0.251160 O\n0.750000 0.878783 0.748840 O\n0.250000 0.441122 0.083797 O\n0.750000 0.558878 0.916203 O\n0.250000 0.641439 0.762337 O\n0.250000 0.005497 0.574237 O\n0.250000 0.120890 0.746753 O\n0.750000 0.879110 0.253247 O\n0.750000 0.358561 0.237663 O\n0.750000 0.994503 0.425763 O\n",
"nsites": 32,
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"volume": 486.24656142287597,
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"formula_full": "Sm6 Ti6 Se4 O16",
"formula_reduced": "Sm3Ti3(SeO4)2",
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"energy": -276.45638763,
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{
"id": "mp-1080005",
"created_at": "2022-09-04T14:47:37.047167Z",
"structure_string": "Cs3 Li2 Br5\n1.0\n12.909135 3.823632 0.000000\n-12.909135 3.823632 0.000000\n0.000000 2.582975 3.640855\nCs Li Br\n3 2 5\ndirect\n0.646345 0.400929 0.724738 Cs\n0.400929 0.646345 0.724738 Cs\n0.029837 0.029837 0.195058 Cs\n0.771531 0.203541 0.765458 Li\n0.203541 0.771531 0.765458 Li\n0.531238 0.531238 0.197356 Br\n0.347340 0.823106 0.169209 Br\n0.823106 0.347340 0.169209 Br\n0.914009 0.151825 0.710859 Br\n0.151825 0.914009 0.710859 Br\n",
"nsites": 10,
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"elements": [
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],
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"volume": 359.4236158448395,
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"formula_full": "Cs3 Li2 Br5",
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"energy": -34.16662508,
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{
"id": "mp-1213085",
"created_at": "2022-09-04T14:47:37.059004Z",
"structure_string": "Dy4 Mg2 Ti2 O12\n1.0\n5.634327 0.000000 0.000000\n0.000000 5.331434 0.000000\n0.000000 5.270349 7.712455\nDy Mg Ti O\n4 2 2 12\ndirect\n0.065989 0.727570 0.753351 Dy\n0.934011 0.272430 0.246649 Dy\n0.565989 0.272430 0.746649 Dy\n0.434011 0.727570 0.253351 Dy\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.455978 0.872578 0.742695 O\n0.544022 0.127422 0.257305 O\n0.955978 0.127422 0.757305 O\n0.044022 0.872578 0.242695 O\n0.794425 0.748726 0.564419 O\n0.205575 0.251274 0.435581 O\n0.294425 0.251274 0.935581 O\n0.705575 0.748726 0.064419 O\n0.310947 0.646260 0.554767 O\n0.689053 0.353740 0.445233 O\n0.810947 0.353740 0.945233 O\n0.189053 0.646260 0.054767 O\n",
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"formula_full": "Dy4 Mg2 Ti2 O12",
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{
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{
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"formula_full": "Ba10 Yb4 Zr2 Al4 O26",
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{
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"elements": [
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"density": 6.999248087992701,
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"volume": 164.19791995991815,
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"formula_full": "La2 Cu2 Te2 O2",
"formula_reduced": "LaCuTeO",
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}