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{
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{
"id": "mp-1078265",
"created_at": "2022-09-04T14:41:53.330792Z",
"structure_string": "Cs2 Yb1 Cl4\n1.0\n-2.702162 2.702162 8.707256\n2.702162 -2.702162 8.707256\n2.702162 2.702162 -8.707256\nCs Yb Cl\n2 1 4\ndirect\n0.644098 0.644098 0.000000 Cs\n0.355902 0.355902 0.000000 Cs\n0.000000 0.000000 0.000000 Yb\n0.843512 0.843512 0.000000 Cl\n0.156488 0.156488 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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{
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{
"id": "mp-10636",
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"structure_string": "Sr2 Sb4\n1.0\n4.378737 0.000000 0.000000\n0.000000 4.954759 0.000000\n0.000000 1.870892 8.994747\nSr Sb\n2 4\ndirect\n0.750000 0.406755 0.710080 Sr\n0.250000 0.593245 0.289920 Sr\n0.750000 0.813189 0.978679 Sb\n0.250000 0.186811 0.021321 Sb\n0.750000 0.056135 0.386751 Sb\n0.250000 0.943865 0.613249 Sb\n",
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"spacegroup": 11
},
{
"id": "mp-1197642",
"created_at": "2022-09-04T14:42:28.802702Z",
"structure_string": "Ag24 Sn12 S40 N8\n1.0\n6.615763 0.000000 0.000000\n0.000000 13.912224 0.000000\n0.000000 0.000000 22.730634\nAg Sn S N\n24 12 40 8\ndirect\n0.020733 0.798171 0.082723 Ag\n0.479267 0.298171 0.417277 Ag\n0.479267 0.201829 0.582723 Ag\n0.020733 0.701829 0.917277 Ag\n0.979267 0.201829 0.917277 Ag\n0.520733 0.701829 0.582723 Ag\n0.520733 0.798171 0.417277 Ag\n0.979267 0.298171 0.082723 Ag\n0.455159 0.517249 0.109434 Ag\n0.044841 0.017249 0.390566 Ag\n0.044841 0.482751 0.609434 Ag\n0.455159 0.982751 0.890566 Ag\n0.544841 0.482751 0.890566 Ag\n0.955159 0.982751 0.609434 Ag\n0.955159 0.517249 0.390566 Ag\n0.544841 0.017249 0.109434 Ag\n0.914151 0.908454 0.968421 Ag\n0.585849 0.408454 0.531579 Ag\n0.585849 0.091546 0.468421 Ag\n0.914151 0.591546 0.031579 Ag\n0.085849 0.091546 0.031579 Ag\n0.414151 0.591546 0.468421 Ag\n0.414151 0.908454 0.531579 Ag\n0.085849 0.408454 0.968421 Ag\n0.941691 0.551948 0.196680 Sn\n0.558309 0.051948 0.303320 Sn\n0.558309 0.448052 0.696680 Sn\n0.941691 0.948052 0.803320 Sn\n0.058309 0.448052 0.803320 Sn\n0.441691 0.948052 0.696680 Sn\n0.441691 0.551948 0.303320 Sn\n0.058309 0.051948 0.196680 Sn\n0.473032 0.750000 0.000000 Sn\n0.026968 0.250000 0.500000 Sn\n0.526968 0.250000 0.000000 Sn\n0.973032 0.750000 0.500000 Sn\n0.688992 0.864304 0.052791 S\n0.811008 0.364304 0.447209 S\n0.811008 0.135696 0.552791 S\n0.688992 0.635696 0.947209 S\n0.311008 0.135696 0.947209 S\n0.188992 0.635696 0.552791 S\n0.188992 0.864304 0.447209 S\n0.311008 0.364304 0.052791 S\n0.253291 0.660591 0.068057 S\n0.246709 0.160591 0.431943 S\n0.246709 0.339409 0.568057 S\n0.253291 0.839409 0.931943 S\n0.746709 0.339409 0.931943 S\n0.753291 0.839409 0.568057 S\n0.753291 0.660591 0.431943 S\n0.746709 0.160591 0.068057 S\n0.877008 0.744931 0.220780 S\n0.622992 0.244931 0.279220 S\n0.622992 0.255069 0.720780 S\n0.877008 0.755069 0.779220 S\n0.122992 0.255069 0.779220 S\n0.377008 0.755069 0.720780 S\n0.377008 0.744931 0.279220 S\n0.122992 0.244931 0.220780 S\n0.785839 0.484522 0.289191 S\n0.714161 0.984522 0.210809 S\n0.714161 0.515478 0.789191 S\n0.785839 0.015478 0.710809 S\n0.214161 0.515478 0.710809 S\n0.285839 0.015478 0.789191 S\n0.285839 0.484522 0.210809 S\n0.214161 0.984522 0.289191 S\n0.820628 0.468047 0.109005 S\n0.679372 0.968047 0.390995 S\n0.679372 0.531953 0.609005 S\n0.820628 0.031953 0.890995 S\n0.179372 0.531953 0.890995 S\n0.320628 0.031953 0.609005 S\n0.320628 0.468047 0.390995 S\n0.179372 0.968047 0.109005 S\n0.979561 0.762126 0.278489 N\n0.520439 0.262126 0.221511 N\n0.520439 0.237874 0.778489 N\n0.979561 0.737874 0.721511 N\n0.020439 0.237874 0.721511 N\n0.479561 0.737874 0.778489 N\n0.479561 0.762126 0.221511 N\n0.020439 0.262126 0.278489 N\n",
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"density": 4.2923839859694,
"density_atomic": 0.04015052574134267,
"volume": 2092.1270257117926,
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"formula_full": "Ag24 Sn12 S40 N8",
"formula_reduced": "Ag6Sn3(S5N)2",
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"energy": -345.4376197,
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"updated_at": "2021-11-28T01:35:52.689000Z",
"spacegroup": 60
},
{
"id": "mp-1235473",
"created_at": "2022-09-04T14:46:09.824384Z",
"structure_string": "Rb1 Li1 Ag1 O2\n1.0\n3.395443 0.000000 0.000000\n0.000000 5.441710 0.000000\n0.000000 0.000000 5.897933\nRb Li Ag O\n1 1 1 2\ndirect\n0.500000 0.353246 0.500000 Rb\n0.000000 0.895452 0.500000 Li\n0.500000 0.021909 0.000000 Ag\n0.000000 0.039697 0.232663 O\n0.000000 0.039697 0.767337 O\n",
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"formula_full": "Rb1 Li1 Ag1 O2",
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"formula_anonymous": "ABCD2",
"energy": -20.56163459,
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{
"id": "mp-17935",
"created_at": "2022-09-04T14:45:38.123576Z",
"structure_string": "Nd4 Zn6 Ge12\n1.0\n2.980109 -12.412126 0.000000\n2.980109 12.412126 0.000000\n0.000000 0.000000 5.956252\nNd Zn Ge\n4 6 12\ndirect\n0.893526 0.106474 0.750000 Nd\n0.393409 0.606591 0.250000 Nd\n0.606591 0.393409 0.750000 Nd\n0.106474 0.893526 0.250000 Nd\n0.160574 0.839426 0.750000 Zn\n0.263283 0.263283 0.500000 Zn\n0.263283 0.263283 0.000000 Zn\n0.736717 0.736717 0.000000 Zn\n0.839426 0.160574 0.250000 Zn\n0.736717 0.736717 0.500000 Zn\n0.941010 0.058990 0.250000 Ge\n0.485469 0.083344 0.034678 Ge\n0.058990 0.941010 0.750000 Ge\n0.430255 0.569745 0.750000 Ge\n0.514531 0.916656 0.534678 Ge\n0.916656 0.514531 0.034678 Ge\n0.916656 0.514531 0.465322 Ge\n0.514531 0.916656 0.965322 Ge\n0.485469 0.083344 0.465322 Ge\n0.083344 0.485469 0.534678 Ge\n0.569745 0.430255 0.250000 Ge\n0.083344 0.485469 0.965322 Ge\n",
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{
"id": "mp-1096565",
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"structure_string": "Sc2 Cu1 Rh1\n1.0\n-4.907511 5.440517 7.593588\n4.907511 -5.440517 7.593588\n4.907511 5.440517 -7.593588\nSc Cu Rh\n2 1 1\ndirect\n0.000000 0.270205 0.270205 Sc\n0.000000 0.729795 0.729795 Sc\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Rh\n",
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{
"id": "mp-1180168",
"created_at": "2022-09-04T14:40:43.032440Z",
"structure_string": "Na4 Br4 O8\n1.0\n10.902580 0.000000 0.000000\n0.000000 4.331879 0.000000\n0.000000 2.880515 6.449961\nNa Br O\n4 4 8\ndirect\n0.664965 0.045659 0.945565 Na\n0.164965 0.954341 0.554435 Na\n0.335035 0.954341 0.054435 Na\n0.835035 0.045659 0.445565 Na\n0.438095 0.656999 0.714290 Br\n0.938095 0.343001 0.785710 Br\n0.561905 0.343001 0.285710 Br\n0.061905 0.656999 0.214290 Br\n0.798175 0.373469 0.652186 O\n0.298175 0.626531 0.847814 O\n0.201825 0.626531 0.347814 O\n0.701825 0.373469 0.152186 O\n0.974878 0.762764 0.739594 O\n0.474878 0.237236 0.760406 O\n0.025122 0.237236 0.260406 O\n0.525122 0.762764 0.239594 O\n",
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"formula_full": "Na4 Br4 O8",
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{
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"structure_string": "Ge5 Te8 As2\n1.0\n2.100128 -3.637528 0.000000\n2.100128 3.637528 0.000000\n0.000000 0.000000 27.230700\nGe Te As\n5 8 2\ndirect\n0.000000 0.000000 0.000000 Ge\n0.333333 0.666667 0.741382 Ge\n0.666667 0.333333 0.871078 Ge\n0.666667 0.333333 0.258618 Ge\n0.333333 0.666667 0.128922 Ge\n0.666667 0.333333 0.678393 Te\n0.666667 0.333333 0.064146 Te\n0.333333 0.666667 0.321607 Te\n0.333333 0.666667 0.935854 Te\n0.000000 0.000000 0.192719 Te\n0.000000 0.000000 0.807281 Te\n0.666667 0.333333 0.445726 Te\n0.333333 0.666667 0.554274 Te\n0.000000 0.000000 0.389771 As\n0.000000 0.000000 0.610229 As\n",
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"volume": 416.0455790033497,
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"formula_full": "Ge5 Te8 As2",
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{
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"structure_string": "Li2 Al1 Pt1\n1.0\n0.000000 3.026754 3.026754\n3.026754 0.000000 3.026754\n3.026754 3.026754 0.000000\nLi Al Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Pt\n",
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{
"id": "mp-1096638",
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"structure_string": "Al2 Cr1 Ir1\n1.0\n-5.050614 5.116183 7.226267\n5.050614 -5.116183 7.226267\n5.050614 5.116183 -7.226267\nAl Cr Ir\n2 1 1\ndirect\n0.000000 0.267893 0.267893 Al\n0.000000 0.732107 0.732107 Al\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ir\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.44760007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6980481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.702000Z",
"spacegroup": 71
},
{
"id": "mp-1094759",
"created_at": "2022-09-04T14:42:14.429020Z",
"structure_string": "La3 Mg1\n1.0\n3.703127 0.000000 0.000000\n0.000000 5.868568 0.000000\n0.000000 0.000000 6.175183\nLa Mg\n3 1\ndirect\n0.000000 0.000000 0.004117 La\n0.500000 0.000000 0.468893 La\n0.500000 0.500000 0.856365 La\n0.000000 0.500000 0.337291 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 5.4570532389910404,
"density_atomic": 0.029806392167105684,
"volume": 134.1994018455678,
"volume_molar": 20.204192195545325,
"formula_full": "La3 Mg1",
"formula_reduced": "La3Mg",
"formula_anonymous": "AB3",
"energy": -16.44672774,
"energy_per_atom": -4.111681935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.44672774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0161696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.073000Z",
"spacegroup": 25
}
]
}