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{
"id": "mp-1001021",
"created_at": "2022-09-04T14:41:23.000549Z",
"structure_string": "Y4 Zn2 Se8\n1.0\n0.000000 5.778746 5.778746\n5.778746 0.000000 5.778746\n5.778746 5.778746 0.000000\nY Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Y\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Y\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.869724 0.376759 0.376759 Se\n0.376759 0.869724 0.376759 Se\n0.376759 0.376759 0.869724 Se\n0.376759 0.376759 0.376759 Se\n0.380276 0.873241 0.873241 Se\n0.873241 0.380276 0.873241 Se\n0.873241 0.873241 0.380276 Se\n0.873241 0.873241 0.873241 Se\n",
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{
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"structure_string": "Mg2 Sc4 Se8\n1.0\n0.000000 5.612674 5.612674\n5.612674 0.000000 5.612674\n5.612674 5.612674 0.000000\nMg Sc Se\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.851433 0.382856 0.382856 Se\n0.382856 0.851433 0.382856 Se\n0.382856 0.382856 0.851433 Se\n0.382856 0.382856 0.382856 Se\n0.398567 0.867144 0.867144 Se\n0.867144 0.398567 0.867144 Se\n0.867144 0.867144 0.398567 Se\n0.867144 0.867144 0.867144 Se\n",
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{
"id": "mp-1001017",
"created_at": "2022-09-04T14:44:11.878991Z",
"structure_string": "Zn2 In4 Se8\n1.0\n0.000000 5.659190 5.659190\n5.659190 0.000000 5.659190\n5.659190 5.659190 0.000000\nZn In Se\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.125000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.625000 0.625000 0.625000 In\n0.861234 0.379589 0.379589 Se\n0.379589 0.861234 0.379589 Se\n0.379589 0.379589 0.861234 Se\n0.379589 0.379589 0.379589 Se\n0.388766 0.870411 0.870411 Se\n0.870411 0.388766 0.870411 Se\n0.870411 0.870411 0.388766 Se\n0.870411 0.870411 0.870411 Se\n",
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"volume": 362.4873212640931,
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"formula_full": "Zn2 In4 Se8",
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"updated_at": "2021-11-28T01:36:32.982000Z",
"spacegroup": 227
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{
"id": "mp-1001016",
"created_at": "2022-09-04T14:42:11.703774Z",
"structure_string": "Sc4 Zn2 Se8\n1.0\n0.000000 5.534947 5.534947\n5.534947 0.000000 5.534947\n5.534947 5.534947 0.000000\nSc Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.860848 0.379717 0.379717 Se\n0.379717 0.860848 0.379717 Se\n0.379717 0.379717 0.860848 Se\n0.379717 0.379717 0.379717 Se\n0.389152 0.870283 0.870283 Se\n0.870283 0.389152 0.870283 Se\n0.870283 0.870283 0.389152 Se\n0.870283 0.870283 0.870283 Se\n",
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"formula_full": "Sc4 Zn2 Se8",
"formula_reduced": "Sc2ZnSe4",
"formula_anonymous": "AB2C4",
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{
"id": "mp-1001015",
"created_at": "2022-09-04T14:46:39.784221Z",
"structure_string": "Y4 Zn2 S8\n1.0\n0.000000 5.516157 5.516157\n5.516157 0.000000 5.516157\n5.516157 5.516157 0.000000\nY Zn S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Y\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Y\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.870463 0.376512 0.376512 S\n0.376512 0.870463 0.376512 S\n0.376512 0.376512 0.870463 S\n0.376512 0.376512 0.376512 S\n0.379537 0.873488 0.873488 S\n0.873488 0.379537 0.873488 S\n0.873488 0.873488 0.379537 S\n0.873488 0.873488 0.873488 S\n",
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"density": 3.6751536205011552,
"density_atomic": 0.04170500566368863,
"volume": 335.691118540943,
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"formula_full": "Y4 Zn2 S8",
"formula_reduced": "Y2ZnS4",
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"energy": -88.82620274,
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"updated_at": "2021-11-28T01:37:46.194000Z",
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{
"id": "mp-1001012",
"created_at": "2022-09-04T14:43:16.849442Z",
"structure_string": "Sc4 Zn2 S8\n1.0\n0.000000 5.275056 5.275056\n5.275056 0.000000 5.275056\n5.275056 5.275056 0.000000\nSc Zn S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.859497 0.380168 0.380168 S\n0.380168 0.859497 0.380168 S\n0.380168 0.380168 0.859497 S\n0.380168 0.380168 0.380168 S\n0.390503 0.869832 0.869832 S\n0.869832 0.390503 0.869832 S\n0.869832 0.869832 0.390503 S\n0.869832 0.869832 0.869832 S\n",
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"spacegroup": 227
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{
"id": "mp-1001011",
"created_at": "2022-09-04T14:47:28.287190Z",
"structure_string": "Ta4 O12\n1.0\n-3.954877 3.954877 3.954877\n3.954877 -3.954877 3.954877\n3.954877 3.954877 -3.954877\nTa O\n4 12\ndirect\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.500000 Ta\n0.988385 0.744303 0.244082 O\n0.255697 0.755918 0.011615 O\n0.499779 0.255697 0.244082 O\n0.755918 0.011615 0.255697 O\n0.744303 0.755918 0.500221 O\n0.244082 0.499779 0.255697 O\n0.755918 0.500221 0.744303 O\n0.255697 0.244082 0.499779 O\n0.244082 0.988385 0.744303 O\n0.500221 0.744303 0.755918 O\n0.744303 0.244082 0.988385 O\n0.011615 0.255697 0.755918 O\n",
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{
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"structure_string": "Al1 Co2 Si2\n1.0\n1.965176 -3.403784 0.000000\n1.965176 3.403784 0.000000\n0.000000 0.000000 4.631252\nAl Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.162700 Co\n0.333333 0.666667 0.837300 Co\n0.333333 0.666667 0.347859 Si\n0.666667 0.333333 0.652141 Si\n",
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{
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{
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"created_at": "2022-09-04T14:42:52.044573Z",
"structure_string": "Ga4 Te4\n1.0\n2.067300 -3.580668 0.000000\n2.067300 3.580668 0.000000\n0.000000 0.000000 18.425570\nGa Te\n4 4\ndirect\n0.333333 0.666667 0.182959 Ga\n0.666667 0.333333 0.682959 Ga\n0.666667 0.333333 0.817041 Ga\n0.333333 0.666667 0.317041 Ga\n0.333333 0.666667 0.886204 Te\n0.666667 0.333333 0.386204 Te\n0.666667 0.333333 0.113796 Te\n0.333333 0.666667 0.613796 Te\n",
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{
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{
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"structure_string": "Tl1 Ag1 Te2\n1.0\n-1.784595 1.784595 9.505182\n1.784595 -1.784595 9.505182\n1.784595 1.784595 -9.505182\nTl Ag Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Ag\n0.365269 0.365269 0.000000 Te\n0.634731 0.634731 0.000000 Te\n",
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]
}