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{
"id": "mp-1111421",
"created_at": "2022-09-04T14:45:10.796286Z",
"structure_string": "K3 Lu1 Cl6\n1.0\n0.000000 5.547437 5.547437\n5.547437 0.000000 5.547437\n5.547437 5.547437 0.000000\nK Lu Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Lu\n0.767992 0.232008 0.232008 Cl\n0.232008 0.232008 0.767992 Cl\n0.232008 0.767992 0.767992 Cl\n0.232008 0.767992 0.232008 Cl\n0.767992 0.232008 0.767992 Cl\n0.767992 0.767992 0.232008 Cl\n",
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{
"id": "mp-862806",
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"nsites": 23,
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"spacegroup": 123
},
{
"id": "mp-1080590",
"created_at": "2022-09-04T14:47:09.487398Z",
"structure_string": "Dy2 Au6\n1.0\n5.067615 0.000000 0.000000\n0.000000 5.172740 0.000000\n0.000000 0.000000 6.179115\nDy Au\n2 6\ndirect\n0.500000 0.655023 0.500000 Dy\n0.000000 0.344977 0.000000 Dy\n0.500000 0.157983 0.755093 Au\n0.500000 0.157983 0.244907 Au\n0.000000 0.842017 0.744907 Au\n0.000000 0.842017 0.255093 Au\n0.000000 0.338764 0.500000 Au\n0.500000 0.661236 0.000000 Au\n",
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},
{
"id": "mp-35197",
"created_at": "2022-09-04T14:40:25.993525Z",
"structure_string": "Sm2 Sb4 Te8\n1.0\n-4.949598 4.949598 4.661639\n4.949598 -4.949598 4.661639\n4.949598 4.949598 -4.661639\nSm Sb Te\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.924961 0.375000 0.049961 Sb\n0.625000 0.674961 0.549961 Sb\n0.325039 0.875000 0.950039 Sb\n0.125000 0.075039 0.450039 Sb\n0.871807 0.625486 0.871710 Te\n0.374514 0.246224 0.246321 Te\n0.250097 0.503776 0.628290 Te\n0.378193 0.749903 0.253679 Te\n0.875486 0.621807 0.371710 Te\n0.496224 0.124514 0.746321 Te\n0.753776 0.000097 0.128290 Te\n0.999903 0.128193 0.753679 Te\n",
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"density": 6.574209413849109,
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},
{
"id": "mp-1217677",
"created_at": "2022-09-04T14:45:59.591403Z",
"structure_string": "Tb2 Cu1 Ag1\n1.0\n3.537230 0.000000 0.000000\n0.000000 3.537230 0.000000\n0.000000 0.000000 7.268396\nTb Cu Ag\n2 1 1\ndirect\n0.500000 0.500000 0.265292 Tb\n0.500000 0.500000 0.734708 Tb\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Ag\n",
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"formula_full": "Tb2 Cu1 Ag1",
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"updated_at": "2021-11-28T01:37:17.201000Z",
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},
{
"id": "mp-569635",
"created_at": "2022-09-04T14:41:00.245162Z",
"structure_string": "Ba24 Zn4 In8 Cl80\n1.0\n10.328668 0.000000 0.000000\n0.000000 18.175427 0.000000\n0.000000 7.186254 18.635292\nBa Zn In Cl\n24 4 8 80\ndirect\n0.792124 0.735056 0.959914 Ba\n0.738268 0.990045 0.525559 Ba\n0.746564 0.939937 0.269308 Ba\n0.253436 0.060063 0.730692 Ba\n0.207876 0.264944 0.040086 Ba\n0.707876 0.235056 0.959914 Ba\n0.753436 0.439937 0.269308 Ba\n0.238268 0.509955 0.474441 Ba\n0.491896 0.249321 0.495662 Ba\n0.008104 0.749321 0.495662 Ba\n0.486561 0.821041 0.734621 Ba\n0.261732 0.009955 0.474441 Ba\n0.246564 0.560063 0.730692 Ba\n0.986561 0.678959 0.265379 Ba\n0.991896 0.250679 0.504338 Ba\n0.740708 0.088037 0.730491 Ba\n0.292124 0.764944 0.040086 Ba\n0.761732 0.490045 0.525559 Ba\n0.240708 0.411963 0.269509 Ba\n0.508104 0.750679 0.504338 Ba\n0.013439 0.321041 0.734621 Ba\n0.513439 0.178959 0.265379 Ba\n0.759292 0.588037 0.730491 Ba\n0.259292 0.911963 0.269509 Ba\n0.023436 0.576076 0.107339 Zn\n0.523436 0.923924 0.892661 Zn\n0.476564 0.076076 0.107339 Zn\n0.976564 0.423924 0.892661 Zn\n0.992022 0.842164 0.688256 In\n0.482473 0.585697 0.911780 In\n0.017527 0.085697 0.911780 In\n0.517527 0.414303 0.088220 In\n0.492022 0.657836 0.311744 In\n0.982473 0.914303 0.088220 In\n0.507978 0.342164 0.688256 In\n0.007978 0.157836 0.311744 In\n0.485629 0.680313 0.673395 Cl\n0.502984 0.502679 0.836410 Cl\n0.669700 0.123252 0.135666 Cl\n0.497016 0.497321 0.163590 Cl\n0.310310 0.669364 0.833492 Cl\n0.686390 0.884906 0.831790 Cl\n0.313610 0.115094 0.168210 Cl\n0.738886 0.308214 0.661931 Cl\n0.168679 0.824014 0.161083 Cl\n0.761114 0.808214 0.661931 Cl\n0.012931 0.213104 0.180774 Cl\n0.442908 0.211984 0.672520 Cl\n0.512931 0.286896 0.819226 Cl\n0.502255 0.326091 0.013361 Cl\n0.831321 0.175986 0.838917 Cl\n0.716945 0.596884 0.318267 Cl\n0.509064 0.056345 0.844903 Cl\n0.749425 0.368149 0.442027 Cl\n0.002984 0.997321 0.163590 Cl\n0.478902 0.892381 0.560726 Cl\n0.283055 0.403116 0.681733 Cl\n0.238886 0.191786 0.338069 Cl\n0.094100 0.018430 0.334084 Cl\n0.405900 0.518430 0.334084 Cl\n0.238580 0.347039 0.437749 Cl\n0.250575 0.631851 0.557973 Cl\n0.557092 0.788016 0.327480 Cl\n0.330300 0.876748 0.864334 Cl\n0.668679 0.675986 0.838917 Cl\n0.997745 0.826091 0.013361 Cl\n0.689690 0.330636 0.166508 Cl\n0.216945 0.903116 0.681733 Cl\n0.487069 0.713104 0.180774 Cl\n0.171095 0.993027 0.004148 Cl\n0.761420 0.652961 0.562251 Cl\n0.566586 0.853864 0.009132 Cl\n0.783055 0.096884 0.318267 Cl\n0.014371 0.180313 0.673395 Cl\n0.433414 0.146136 0.990868 Cl\n0.186390 0.615094 0.168210 Cl\n0.828905 0.006973 0.995852 Cl\n0.009064 0.443655 0.155097 Cl\n0.738580 0.152961 0.562251 Cl\n0.987069 0.786896 0.819226 Cl\n0.057092 0.711984 0.672520 Cl\n0.984454 0.102092 0.453695 Cl\n0.261420 0.847039 0.437749 Cl\n0.002255 0.173909 0.986639 Cl\n0.483277 0.993901 0.323944 Cl\n0.830300 0.623252 0.135666 Cl\n0.490936 0.943655 0.155097 Cl\n0.942908 0.288016 0.327480 Cl\n0.331321 0.324014 0.161083 Cl\n0.515546 0.602092 0.453695 Cl\n0.021098 0.392381 0.560726 Cl\n0.990936 0.556345 0.844903 Cl\n0.016723 0.493901 0.323944 Cl\n0.497745 0.673909 0.986639 Cl\n0.594100 0.481570 0.665916 Cl\n0.813610 0.384906 0.831790 Cl\n0.750575 0.868149 0.442027 Cl\n0.933414 0.353864 0.009132 Cl\n0.261114 0.691786 0.338069 Cl\n0.516723 0.006099 0.676056 Cl\n0.328905 0.493027 0.004148 Cl\n0.671095 0.506973 0.995852 Cl\n0.169700 0.376748 0.864334 Cl\n0.189690 0.169364 0.833492 Cl\n0.015546 0.897908 0.546305 Cl\n0.905900 0.981570 0.665916 Cl\n0.810310 0.830636 0.166508 Cl\n0.521098 0.107619 0.439274 Cl\n0.983277 0.506099 0.676056 Cl\n0.484454 0.397908 0.546305 Cl\n0.249425 0.131851 0.557973 Cl\n0.985629 0.819687 0.326605 Cl\n0.997016 0.002679 0.836410 Cl\n0.978902 0.607619 0.439274 Cl\n0.514371 0.319687 0.326605 Cl\n0.066586 0.646136 0.990868 Cl\n",
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"formula_full": "Ba24 Zn4 In8 Cl80",
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"spacegroup": 14
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{
"id": "mp-1223806",
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"structure_string": "Ho1 Ag1 Sn1\n1.0\n0.000000 0.000000 3.469455\n4.834284 0.000000 0.000000\n2.417142 4.185666 0.000000\nHo Ag Sn\n1 1 1\ndirect\n0.500000 0.000046 0.999908 Ho\n0.000000 0.666678 0.666644 Ag\n0.000000 0.333276 0.333448 Sn\n",
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{
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"created_at": "2022-09-04T14:44:26.957243Z",
"structure_string": "K4 Cu2 H8 Cl8 O4\n1.0\n7.473842 0.000000 0.000000\n0.000000 7.473842 0.000000\n0.000000 0.000000 7.911251\nK Cu H Cl O\n4 2 8 8 4\ndirect\n0.000000 0.500000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.423751 0.576249 0.178125 H\n0.576249 0.423751 0.178125 H\n0.076249 0.076249 0.678125 H\n0.923751 0.923751 0.678125 H\n0.576249 0.423751 0.821875 H\n0.423751 0.576249 0.821875 H\n0.923751 0.923751 0.321875 H\n0.076249 0.076249 0.321875 H\n0.281095 0.718905 0.500000 Cl\n0.718905 0.281095 0.500000 Cl\n0.218905 0.218905 0.000000 Cl\n0.781095 0.781095 0.000000 Cl\n0.280093 0.719907 0.000000 Cl\n0.719907 0.280093 0.000000 Cl\n0.219907 0.219907 0.500000 Cl\n0.780093 0.780093 0.500000 Cl\n0.500000 0.500000 0.251795 O\n0.000000 0.000000 0.751795 O\n0.500000 0.500000 0.748205 O\n0.000000 0.000000 0.248205 O\n",
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{
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"structure_string": "Er7 Fe1 I12\n1.0\n5.761501 -7.770216 0.000000\n5.761501 7.770216 0.000000\n-4.717757 0.000000 8.444757\nEr Fe I\n7 1 12\ndirect\n0.908803 0.977620 0.712509 Er\n0.712509 0.908803 0.977620 Er\n0.977620 0.712509 0.908803 Er\n0.091197 0.022380 0.287491 Er\n0.287491 0.091197 0.022380 Er\n0.022380 0.287491 0.091197 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Fe\n0.839883 0.612005 0.534772 I\n0.534772 0.839883 0.612005 I\n0.612005 0.534772 0.839883 I\n0.160117 0.387995 0.465228 I\n0.465228 0.160117 0.387995 I\n0.387995 0.465228 0.160117 I\n0.928639 0.322282 0.774063 I\n0.774063 0.928639 0.322282 I\n0.322282 0.774063 0.928639 I\n0.071361 0.677718 0.225937 I\n0.225937 0.071361 0.677718 I\n0.677718 0.225937 0.071361 I\n",
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{
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"structure_string": "Ce1 Al2 Ga2\n1.0\n-2.094226 2.094226 5.620078\n2.094226 -2.094226 5.620078\n2.094226 2.094226 -5.620078\nCe Al Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.611281 0.611281 0.000000 Ga\n0.388719 0.388719 0.000000 Ga\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Ga"
],
"chemical_system": "Al-Ce-Ga",
"density": 5.617307031049974,
"density_atomic": 0.05071314866157077,
"volume": 98.59375984258067,
"volume_molar": 11.874909996593125,
"formula_full": "Ce1 Al2 Ga2",
"formula_reduced": "Ce(AlGa)2",
"formula_anonymous": "AB2C2",
"energy": -21.62848622,
"energy_per_atom": -4.325697244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.62848622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9256769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.691000Z",
"spacegroup": 139
},
{
"id": "mp-636095",
"created_at": "2022-09-04T14:47:40.575322Z",
"structure_string": "Zr3 Cd2\n1.0\n5.606269 0.000000 0.000000\n0.000000 5.606269 0.000000\n0.000000 0.000000 5.235516\nZr Cd\n3 2\ndirect\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Zr",
"Cd"
],
"chemical_system": "Cd-Zr",
"density": 5.030390237955574,
"density_atomic": 0.030385238439346533,
"volume": 164.55358775547361,
"volume_molar": 19.81929736052949,
"formula_full": "Zr3 Cd2",
"formula_reduced": "Zr3Cd2",
"formula_anonymous": "A2B3",
"energy": -21.62798749,
"energy_per_atom": -4.325597498,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -21.62798749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.950000Z",
"spacegroup": 123
},
{
"id": "mp-1191340",
"created_at": "2022-09-04T14:44:22.819476Z",
"structure_string": "Ca2 B4 H16\n1.0\n-2.970866 2.970866 6.562949\n2.970866 -2.970866 6.562949\n2.970866 2.970866 -6.562949\nCa B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.219765 0.219765 0.000000 B\n0.530235 0.030235 0.500000 B\n0.780235 0.780235 0.000000 B\n0.969765 0.469765 0.500000 B\n0.072047 0.309161 0.045753 H\n0.677953 0.223707 0.737114 H\n0.263407 0.026293 0.954247 H\n0.486593 0.940839 0.262886 H\n0.973707 0.927953 0.237114 H\n0.776293 0.513407 0.454247 H\n0.690839 0.736593 0.762886 H\n0.059161 0.322047 0.545753 H\n0.145828 0.171600 0.766961 H\n0.604172 0.871133 0.525772 H\n0.404639 0.378867 0.233039 H\n0.345361 0.078400 0.474228 H\n0.621133 0.854172 0.025772 H\n0.128867 0.654639 0.733039 H\n0.828400 0.595361 0.974228 H\n0.921600 0.395828 0.266961 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 0.9999593156454127,
"density_atomic": 0.09495056056070683,
"volume": 231.69952731278775,
"volume_molar": 6.342396215923056,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -95.16254699,
"energy_per_atom": -4.325570317727273,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -92.29854699,
"band_gap": 4.9997,
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"total_magnetization": 0.0019947,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.041000Z",
"spacegroup": 122
}
]
}