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{
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{
"id": "mp-1191219",
"created_at": "2022-09-04T14:41:54.008726Z",
"structure_string": "Gd6 Rh18\n1.0\n2.636985 -4.567392 0.000000\n2.636985 4.567392 0.000000\n0.000000 0.000000 17.619480\nGd Rh\n6 18\ndirect\n0.333333 0.666667 0.958067 Gd\n0.666667 0.333333 0.041933 Gd\n0.666667 0.333333 0.458067 Gd\n0.333333 0.666667 0.541933 Gd\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n0.167009 0.832991 0.373437 Rh\n0.167009 0.334018 0.373437 Rh\n0.665982 0.832991 0.373437 Rh\n0.832991 0.167009 0.626563 Rh\n0.832991 0.665982 0.626563 Rh\n0.334018 0.167009 0.626563 Rh\n0.832991 0.167009 0.873437 Rh\n0.832991 0.665982 0.873437 Rh\n0.334018 0.167009 0.873437 Rh\n0.167009 0.832991 0.126563 Rh\n0.167009 0.334018 0.126563 Rh\n0.665982 0.832991 0.126563 Rh\n0.333333 0.666667 0.250000 Rh\n0.666667 0.333333 0.750000 Rh\n0.000000 0.000000 0.250000 Rh\n0.000000 0.000000 0.750000 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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{
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{
"id": "mp-2845",
"created_at": "2022-09-04T14:41:54.002309Z",
"structure_string": "Sb2 Pt2\n1.0\n2.104067 -3.644352 0.000000\n2.104067 3.644352 0.000000\n0.000000 0.000000 5.589409\nSb Pt\n2 2\ndirect\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1071876",
"created_at": "2022-09-04T14:41:54.275597Z",
"structure_string": "Ca2 Ag2 Bi2\n1.0\n2.458627 -4.258467 0.000000\n2.458627 4.258467 0.000000\n0.000000 0.000000 8.058034\nCa Ag Bi\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
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{
"id": "mp-867281",
"created_at": "2022-09-04T14:42:04.856201Z",
"structure_string": "Tc6 Pt2\n1.0\n2.777524 -4.810813 0.000000\n2.777524 4.810813 0.000000\n0.000000 0.000000 4.400319\nTc Pt\n6 2\ndirect\n0.158906 0.317813 0.250000 Tc\n0.682187 0.841094 0.250000 Tc\n0.158906 0.841094 0.250000 Tc\n0.841094 0.682187 0.750000 Tc\n0.317813 0.158906 0.750000 Tc\n0.841094 0.158906 0.750000 Tc\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333333 0.250000 Pt\n",
"nsites": 8,
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"spacegroup": 194
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{
"id": "mp-643573",
"created_at": "2022-09-04T14:41:54.523740Z",
"structure_string": "Mg6 Mn2 H14\n1.0\n2.337440 -4.048564 0.000000\n2.337440 4.048564 0.000000\n0.000000 0.000000 10.271229\nMg Mn H\n6 2 14\ndirect\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.333333 0.666667 0.433795 Mg\n0.666667 0.333333 0.566205 Mg\n0.666667 0.333333 0.933795 Mg\n0.333333 0.666667 0.066205 Mg\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.163054 0.836946 0.906936 H\n0.163054 0.326108 0.906936 H\n0.673892 0.836946 0.906936 H\n0.836946 0.163054 0.093064 H\n0.836946 0.673892 0.093064 H\n0.326108 0.163054 0.093064 H\n0.836946 0.163054 0.406936 H\n0.836946 0.673892 0.406936 H\n0.326108 0.163054 0.406936 H\n0.163054 0.836946 0.593064 H\n0.163054 0.326108 0.593064 H\n0.673892 0.836946 0.593064 H\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n",
"nsites": 22,
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"elements": [
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"formula_full": "Mg6 Mn2 H14",
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"updated_at": "2021-11-28T01:35:36.265000Z",
"spacegroup": 194
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{
"id": "mp-2214",
"created_at": "2022-09-04T14:41:56.272822Z",
"structure_string": "Tm4 Mg8\n1.0\n3.000635 -5.197253 0.000000\n3.000635 5.197253 0.000000\n0.000000 0.000000 9.750442\nTm Mg\n4 8\ndirect\n0.333333 0.666667 0.936422 Tm\n0.666667 0.333333 0.436422 Tm\n0.666667 0.333333 0.063578 Tm\n0.333333 0.666667 0.563578 Tm\n0.828986 0.657972 0.750000 Mg\n0.171014 0.828986 0.250000 Mg\n0.657972 0.828986 0.250000 Mg\n0.342028 0.171014 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.171014 0.342028 0.250000 Mg\n0.828986 0.171014 0.750000 Mg\n",
"nsites": 12,
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"elements": [
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"density": 4.751331033365462,
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"volume": 304.11744151765447,
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"formula_full": "Tm4 Mg8",
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{
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"structure_string": "Zr2 Ni6\n1.0\n2.657819 -4.603477 0.000000\n2.657819 4.603477 0.000000\n0.000000 0.000000 4.305186\nZr Ni\n2 6\ndirect\n0.666667 0.333333 0.750000 Zr\n0.333333 0.666667 0.250000 Zr\n0.155709 0.311419 0.750000 Ni\n0.844291 0.155709 0.250000 Ni\n0.844291 0.688581 0.250000 Ni\n0.155709 0.844291 0.750000 Ni\n0.688581 0.844291 0.750000 Ni\n0.311419 0.155709 0.250000 Ni\n",
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{
"id": "mp-1412175",
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"structure_string": "Mo2 O4\n1.0\n1.542937 -2.672446 0.000000\n1.542937 2.672446 0.000000\n0.000000 0.000000 10.917563\nMo O\n2 4\ndirect\n0.666667 0.333333 0.750000 Mo\n0.333333 0.666667 0.250000 Mo\n0.333333 0.666667 0.412764 O\n0.666667 0.333333 0.912764 O\n0.333333 0.666667 0.087236 O\n0.666667 0.333333 0.587236 O\n",
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{
"id": "mp-571469",
"created_at": "2022-09-04T14:41:55.878143Z",
"structure_string": "Sm6 Mg26 Zn60\n1.0\n7.321165 -12.680630 0.000000\n7.321165 12.680630 0.000000\n0.000000 0.000000 8.662836\nSm Mg Zn\n6 26 60\ndirect\n0.459112 0.918223 0.250000 Sm\n0.918223 0.459112 0.750000 Sm\n0.081777 0.540888 0.250000 Sm\n0.540888 0.459112 0.750000 Sm\n0.540888 0.081777 0.750000 Sm\n0.459112 0.540888 0.250000 Sm\n0.884195 0.115805 0.065161 Mg\n0.771939 0.228061 0.947923 Mg\n0.884195 0.768391 0.065161 Mg\n0.884195 0.768391 0.434839 Mg\n0.333333 0.666667 0.750000 Mg\n0.771939 0.543878 0.947923 Mg\n0.771939 0.228061 0.552077 Mg\n0.115805 0.231609 0.565161 Mg\n0.231609 0.115805 0.434839 Mg\n0.228061 0.771939 0.447923 Mg\n0.768391 0.884195 0.565161 Mg\n0.456122 0.228061 0.947923 Mg\n0.543878 0.771939 0.052077 Mg\n0.228061 0.456122 0.447923 Mg\n0.231609 0.115805 0.065161 Mg\n0.666667 0.333333 0.250000 Mg\n0.115805 0.884195 0.934839 Mg\n0.228061 0.771939 0.052077 Mg\n0.228061 0.456122 0.052077 Mg\n0.115805 0.884195 0.565161 Mg\n0.771939 0.543878 0.552077 Mg\n0.456122 0.228061 0.552077 Mg\n0.768391 0.884195 0.934839 Mg\n0.115805 0.231609 0.934839 Mg\n0.884195 0.115805 0.434839 Mg\n0.543878 0.771939 0.447923 Mg\n0.290249 0.408587 0.750000 Zn\n0.137616 0.568808 0.912798 Zn\n0.118338 0.709751 0.750000 Zn\n0.591413 0.709751 0.750000 Zn\n0.568808 0.137616 0.087202 Zn\n0.303106 0.239111 0.750000 Zn\n0.641330 0.000000 0.500000 Zn\n0.063995 0.760889 0.250000 Zn\n0.666667 0.333333 0.599577 Zn\n0.290249 0.881662 0.750000 Zn\n0.936005 0.696894 0.750000 Zn\n0.938545 0.061455 0.750000 Zn\n0.641330 0.000000 0.000000 Zn\n0.568808 0.431192 0.412798 Zn\n0.760889 0.696894 0.750000 Zn\n0.431192 0.568808 0.912798 Zn\n0.000000 0.358670 0.500000 Zn\n0.333333 0.666667 0.099577 Zn\n0.568808 0.431192 0.087202 Zn\n0.431192 0.568808 0.587202 Zn\n0.936005 0.239111 0.750000 Zn\n0.709751 0.118338 0.250000 Zn\n0.696894 0.936005 0.250000 Zn\n0.061455 0.938545 0.250000 Zn\n0.431192 0.862384 0.912798 Zn\n0.938545 0.877089 0.750000 Zn\n0.358670 0.000000 0.000000 Zn\n0.239111 0.936005 0.250000 Zn\n0.666667 0.333333 0.900423 Zn\n0.333333 0.666667 0.400423 Zn\n0.000000 0.358670 0.000000 Zn\n0.358670 0.358670 0.000000 Zn\n0.709751 0.591413 0.250000 Zn\n0.881662 0.290249 0.250000 Zn\n0.000000 0.000000 0.500000 Zn\n0.137616 0.568808 0.587202 Zn\n0.118338 0.408587 0.750000 Zn\n0.568808 0.137616 0.412798 Zn\n0.760889 0.063995 0.750000 Zn\n0.000000 0.641330 0.000000 Zn\n0.862384 0.431192 0.087202 Zn\n0.063995 0.303106 0.250000 Zn\n0.591413 0.881662 0.750000 Zn\n0.641330 0.641330 0.500000 Zn\n0.696894 0.760889 0.250000 Zn\n0.358670 0.358670 0.500000 Zn\n0.408587 0.290249 0.250000 Zn\n0.881662 0.591413 0.250000 Zn\n0.641330 0.641330 0.000000 Zn\n0.122911 0.061455 0.750000 Zn\n0.303106 0.063995 0.750000 Zn\n0.000000 0.641330 0.500000 Zn\n0.061455 0.122911 0.250000 Zn\n0.877089 0.938545 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.358670 0.000000 0.500000 Zn\n0.431192 0.862384 0.587202 Zn\n0.239111 0.303106 0.250000 Zn\n0.862384 0.431192 0.412798 Zn\n0.408587 0.118338 0.250000 Zn\n",
"nsites": 92,
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"volume": 1608.4631435042907,
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"formula_full": "Sm6 Mg26 Zn60",
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{
"id": "mp-1018690",
"created_at": "2022-09-04T14:41:55.509979Z",
"structure_string": "Er2 Zn2 Ga2\n1.0\n2.203554 -3.816667 0.000000\n2.203554 3.816667 0.000000\n0.000000 0.000000 7.078043\nEr Zn Ga\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -21.0704116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012435,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.466000Z",
"spacegroup": 194
},
{
"id": "mp-1189454",
"created_at": "2022-09-04T14:41:55.551279Z",
"structure_string": "Mg4 Al8 Zn6\n1.0\n-2.488763 -4.317585 0.000000\n-2.488763 4.317585 0.000000\n0.000000 0.000000 -14.867425\nMg Al Zn\n4 8 6\ndirect\n0.666759 0.333241 0.142373 Mg\n0.333241 0.666759 0.857627 Mg\n0.333241 0.666759 0.642373 Mg\n0.666759 0.333241 0.357627 Mg\n0.666744 0.333256 0.560652 Al\n0.333256 0.666744 0.439348 Al\n0.333256 0.666744 0.060652 Al\n0.666744 0.333256 0.939348 Al\n0.999910 0.000090 0.587531 Al\n0.000090 0.999910 0.412469 Al\n0.000090 0.999910 0.087531 Al\n0.999910 0.000090 0.912469 Al\n0.831983 0.663893 0.750000 Zn\n0.831851 0.168149 0.750000 Zn\n0.336107 0.168017 0.750000 Zn\n0.168017 0.336107 0.250000 Zn\n0.168149 0.831851 0.250000 Zn\n0.663893 0.831983 0.250000 Zn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Zn"
],
"chemical_system": "Al-Mg-Zn",
"density": 3.666672494458629,
"density_atomic": 0.05633552102365734,
"volume": 319.5142189674813,
"volume_molar": 10.689775563575747,
"formula_full": "Mg4 Al8 Zn6",
"formula_reduced": "Mg2Al4Zn3",
"formula_anonymous": "A2B3C4",
"energy": -43.29425086,
"energy_per_atom": -2.4052361588888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.29425086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.511000Z",
"spacegroup": 194
}
]
}