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{
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{
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{
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{
"id": "mp-1187126",
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"structure_string": "Sr6 Li2\n1.0\n4.056500 -7.026064 0.000000\n4.056500 7.026064 0.000000\n0.000000 0.000000 6.596997\nSr Li\n6 2\ndirect\n0.169759 0.339518 0.250000 Sr\n0.660482 0.830241 0.250000 Sr\n0.169759 0.830241 0.250000 Sr\n0.830241 0.660482 0.750000 Sr\n0.339518 0.169759 0.750000 Sr\n0.830241 0.169759 0.750000 Sr\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n",
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{
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{
"id": "mp-1238849",
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"structure_string": "B2 Mo2 C2\n1.0\n1.415236 -2.451261 0.000000\n1.415236 2.451261 0.000000\n0.000000 0.000000 7.543974\nB Mo C\n2 2 2\ndirect\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n",
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{
"id": "mp-1208914",
"created_at": "2022-09-04T14:39:15.915804Z",
"structure_string": "Sm6 Al24 Ru8\n1.0\n4.420908 -7.657237 0.000000\n4.420908 7.657237 0.000000\n0.000000 0.000000 9.620498\nSm Al Ru\n6 24 8\ndirect\n0.192738 0.385476 0.250000 Sm\n0.807262 0.614524 0.750000 Sm\n0.614524 0.807262 0.250000 Sm\n0.385476 0.192738 0.750000 Sm\n0.192738 0.807262 0.250000 Sm\n0.807262 0.192738 0.750000 Sm\n0.333333 0.666667 0.011958 Al\n0.666667 0.333333 0.988042 Al\n0.666667 0.333333 0.511958 Al\n0.333333 0.666667 0.488042 Al\n0.162132 0.324265 0.576273 Al\n0.837868 0.675735 0.423727 Al\n0.675735 0.837868 0.576273 Al\n0.837868 0.675735 0.076273 Al\n0.324265 0.162132 0.423727 Al\n0.162132 0.324265 0.923727 Al\n0.162132 0.837868 0.576273 Al\n0.324265 0.162132 0.076273 Al\n0.837868 0.162132 0.423727 Al\n0.675735 0.837868 0.923727 Al\n0.837868 0.162132 0.076273 Al\n0.162132 0.837868 0.923727 Al\n0.561674 0.123348 0.250000 Al\n0.438326 0.876652 0.750000 Al\n0.876652 0.438326 0.250000 Al\n0.123348 0.561674 0.750000 Al\n0.561674 0.438326 0.250000 Al\n0.438326 0.561674 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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{
"id": "mp-22662",
"created_at": "2022-09-04T14:39:16.015502Z",
"structure_string": "Ti2 Ga2 Pt2\n1.0\n2.208009 -3.824384 0.000000\n2.208009 3.824384 0.000000\n0.000000 0.000000 5.515720\nTi Ga Pt\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333333 0.250000 Pt\n",
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{
"id": "mp-720712",
"created_at": "2022-09-04T14:39:16.041104Z",
"structure_string": "Cr4 H48 I6 N18\n1.0\n3.878991 -6.718610 0.000000\n3.878991 6.718610 0.000000\n0.000000 0.000000 18.323307\nCr H I N\n4 48 6 18\ndirect\n0.333333 0.666667 0.325771 Cr\n0.666667 0.333333 0.674229 Cr\n0.666667 0.333333 0.825771 Cr\n0.333333 0.666667 0.174229 Cr\n0.384041 0.402788 0.250000 H\n0.597212 0.981253 0.250000 H\n0.018747 0.615959 0.250000 H\n0.597212 0.615959 0.250000 H\n0.018747 0.402788 0.250000 H\n0.384041 0.981253 0.250000 H\n0.615959 0.597212 0.750000 H\n0.402788 0.018747 0.750000 H\n0.981253 0.384041 0.750000 H\n0.402788 0.384041 0.750000 H\n0.981253 0.597212 0.750000 H\n0.615959 0.018747 0.750000 H\n0.219937 0.780063 0.449142 H\n0.219937 0.439874 0.449142 H\n0.560126 0.780063 0.449142 H\n0.780063 0.219937 0.550858 H\n0.780063 0.560126 0.550858 H\n0.439874 0.219937 0.550858 H\n0.780063 0.219937 0.949142 H\n0.780063 0.560126 0.949142 H\n0.439874 0.219937 0.949142 H\n0.219937 0.780063 0.050858 H\n0.219937 0.439874 0.050858 H\n0.560126 0.780063 0.050858 H\n0.268310 0.944704 0.383237 H\n0.055296 0.323607 0.383237 H\n0.676393 0.731690 0.383237 H\n0.055296 0.731690 0.383237 H\n0.676393 0.944704 0.383237 H\n0.268310 0.323607 0.383237 H\n0.731690 0.055296 0.616763 H\n0.944704 0.676393 0.616763 H\n0.323607 0.268310 0.616763 H\n0.944704 0.268310 0.616763 H\n0.323607 0.055296 0.616763 H\n0.731690 0.676393 0.616763 H\n0.731690 0.055296 0.883237 H\n0.944704 0.676393 0.883237 H\n0.323607 0.268310 0.883237 H\n0.944704 0.268310 0.883237 H\n0.323607 0.055296 0.883237 H\n0.731690 0.676393 0.883237 H\n0.268310 0.944704 0.116763 H\n0.055296 0.323607 0.116763 H\n0.676393 0.731690 0.116763 H\n0.055296 0.731690 0.116763 H\n0.676393 0.944704 0.116763 H\n0.268310 0.323607 0.116763 H\n0.000000 0.000000 0.250000 I\n0.000000 0.000000 0.750000 I\n0.333333 0.666667 0.918380 I\n0.666667 0.333333 0.081620 I\n0.666667 0.333333 0.418380 I\n0.333333 0.666667 0.581620 I\n0.445602 0.554398 0.250000 N\n0.445602 0.891204 0.250000 N\n0.108796 0.554398 0.250000 N\n0.554398 0.445602 0.750000 N\n0.554398 0.108796 0.750000 N\n0.891204 0.445602 0.750000 N\n0.204677 0.795323 0.394118 N\n0.204677 0.409355 0.394118 N\n0.590645 0.795323 0.394118 N\n0.795323 0.204677 0.605882 N\n0.795323 0.590645 0.605882 N\n0.409355 0.204677 0.605882 N\n0.795323 0.204677 0.894118 N\n0.795323 0.590645 0.894118 N\n0.409355 0.204677 0.894118 N\n0.204677 0.795323 0.105882 N\n0.204677 0.409355 0.105882 N\n0.590645 0.795323 0.105882 N\n",
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"formula_full": "Cr4 H48 I6 N18",
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{
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"created_at": "2022-09-04T14:39:17.851692Z",
"structure_string": "Rb6 Nb4 Br18\n1.0\n3.933839 -6.813609 0.000000\n3.933839 6.813609 0.000000\n0.000000 0.000000 18.278107\nRb Nb Br\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.067120 Rb\n0.666667 0.333333 0.567120 Rb\n0.333333 0.666667 0.432880 Rb\n0.666667 0.333333 0.932880 Rb\n0.333333 0.666667 0.824444 Nb\n0.666667 0.333333 0.324444 Nb\n0.666667 0.333333 0.175556 Nb\n0.333333 0.666667 0.675556 Nb\n0.825313 0.174687 0.405983 Br\n0.825313 0.650625 0.405983 Br\n0.349375 0.174687 0.405983 Br\n0.650625 0.825313 0.905983 Br\n0.174687 0.349375 0.594017 Br\n0.174687 0.825313 0.905983 Br\n0.174687 0.349375 0.905983 Br\n0.825313 0.174687 0.094017 Br\n0.349375 0.174687 0.094017 Br\n0.650625 0.825313 0.594017 Br\n0.495628 0.991255 0.250000 Br\n0.504372 0.495628 0.750000 Br\n0.991255 0.495628 0.750000 Br\n0.008745 0.504372 0.250000 Br\n0.495628 0.504372 0.250000 Br\n0.504372 0.008745 0.750000 Br\n0.825313 0.650625 0.094017 Br\n0.174687 0.825313 0.594017 Br\n",
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{
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"structure_string": "Cu2 Ag6\n1.0\n2.873009 -4.976197 0.000000\n2.873009 4.976197 0.000000\n0.000000 0.000000 4.639823\nCu Ag\n2 6\ndirect\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.169397 0.338794 0.250000 Ag\n0.661206 0.830603 0.250000 Ag\n0.169397 0.830603 0.250000 Ag\n0.830603 0.661206 0.750000 Ag\n0.338794 0.169397 0.750000 Ag\n0.830603 0.169397 0.750000 Ag\n",
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"energy_per_atom": -3.0635108625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.5080869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.152000Z",
"spacegroup": 194
},
{
"id": "mp-972876",
"created_at": "2022-09-04T14:39:16.316916Z",
"structure_string": "Sc6 Cd2\n1.0\n3.200915 -5.544147 0.000000\n3.200915 5.544147 0.000000\n0.000000 0.000000 5.252623\nSc Cd\n6 2\ndirect\n0.169017 0.338035 0.250000 Sc\n0.661965 0.830983 0.250000 Sc\n0.169017 0.830983 0.250000 Sc\n0.830983 0.661965 0.750000 Sc\n0.338035 0.169017 0.750000 Sc\n0.830983 0.169017 0.750000 Sc\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sc",
"Cd"
],
"chemical_system": "Cd-Sc",
"density": 4.4050491661184,
"density_atomic": 0.04291161718370007,
"volume": 186.42970190922546,
"volume_molar": 14.033823834277456,
"formula_full": "Sc6 Cd2",
"formula_reduced": "Sc3Cd",
"formula_anonymous": "AB3",
"energy": -40.8910392,
"energy_per_atom": -5.1113799,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.8910392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7820554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.692000Z",
"spacegroup": 194
}
]
}