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{
"id": "mp-1008483",
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{
"id": "mp-1197285",
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"structure_string": "Rb4 Cd4 B12 O24\n1.0\n7.177076 0.000000 -2.089835\n3.588537 -6.744906 -1.044917\n-0.166725 0.000000 -13.103998\nRb Cd B O\n4 4 12 24\ndirect\n0.318123 0.985651 0.870682 Rb\n0.696226 0.985651 0.629318 Rb\n0.681877 0.014349 0.129318 Rb\n0.303774 0.014349 0.370682 Rb\n0.346763 0.643058 0.622878 Cd\n0.010180 0.643058 0.877122 Cd\n0.653237 0.356942 0.377122 Cd\n0.989820 0.356942 0.122878 Cd\n0.029750 0.470659 0.659788 B\n0.499592 0.470659 0.840212 B\n0.970250 0.529341 0.340212 B\n0.500408 0.529341 0.159788 B\n0.174698 0.114543 0.626906 B\n0.710759 0.114543 0.873094 B\n0.825302 0.885457 0.373094 B\n0.289241 0.885457 0.126906 B\n0.167747 0.643959 0.411164 B\n0.188294 0.643959 0.088836 B\n0.832253 0.356041 0.588836 B\n0.811706 0.356041 0.911164 B\n0.334437 0.932160 0.624904 O\n0.733403 0.932160 0.875096 O\n0.665563 0.067840 0.375096 O\n0.266597 0.067840 0.124904 O\n0.339300 0.610718 0.442119 O\n0.049983 0.610718 0.057881 O\n0.660700 0.389282 0.557881 O\n0.950017 0.389282 0.942119 O\n0.182552 0.272274 0.666072 O\n0.545174 0.272274 0.833928 O\n0.817448 0.727726 0.333928 O\n0.454826 0.727726 0.166072 O\n0.853533 0.508440 0.623064 O\n0.638027 0.508440 0.876936 O\n0.146467 0.491560 0.376936 O\n0.361973 0.491560 0.123064 O\n0.996751 0.160483 0.588925 O\n0.842767 0.160483 0.911075 O\n0.003249 0.839517 0.411075 O\n0.157233 0.839517 0.088925 O\n0.047828 0.621997 0.688208 O\n0.330175 0.621997 0.811792 O\n0.952172 0.378003 0.311792 O\n0.669825 0.378003 0.188208 O\n",
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"density_atomic": 0.06910658356569584,
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"formula_full": "Rb4 Cd4 B12 O24",
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"spacegroup": 15
},
{
"id": "mp-643384",
"created_at": "2022-09-04T14:48:14.670110Z",
"structure_string": "Ba4 H4 I4 O4\n1.0\n4.559221 0.000000 0.000000\n0.000000 8.135287 0.000000\n0.000000 0.000000 11.223445\nBa H I O\n4 4 4 4\ndirect\n0.250000 0.689280 0.418958 Ba\n0.250000 0.189280 0.081042 Ba\n0.750000 0.310720 0.581042 Ba\n0.750000 0.810720 0.918958 Ba\n0.250000 0.789745 0.099836 H\n0.250000 0.289745 0.400164 H\n0.750000 0.210255 0.900164 H\n0.750000 0.710255 0.599836 H\n0.750000 0.528855 0.181227 I\n0.750000 0.028855 0.318773 I\n0.250000 0.471145 0.818773 I\n0.250000 0.971145 0.681227 I\n0.250000 0.869066 0.034300 O\n0.250000 0.369066 0.465700 O\n0.750000 0.130934 0.965700 O\n0.750000 0.630934 0.534300 O\n",
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"volume": 416.2839873568477,
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"formula_full": "Ba4 H4 I4 O4",
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{
"id": "mp-662527",
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"structure_string": "Ce8 Si8 O28\n1.0\n8.824941 0.000000 0.000000\n0.000000 5.465914 0.000000\n0.000000 5.436750 13.292165\nCe Si O\n8 8 28\ndirect\n0.892665 0.347269 0.910851 Ce\n0.693447 0.023212 0.732647 Ce\n0.607335 0.347269 0.410851 Ce\n0.306553 0.976788 0.267353 Ce\n0.107335 0.652731 0.089149 Ce\n0.392665 0.652731 0.589149 Ce\n0.193447 0.976788 0.767353 Ce\n0.806553 0.023212 0.232647 Ce\n0.493428 0.411986 0.820337 Si\n0.255174 0.293492 0.473100 Si\n0.006572 0.411986 0.320337 Si\n0.755174 0.706508 0.026900 Si\n0.993428 0.588014 0.679663 Si\n0.506572 0.588014 0.179663 Si\n0.744826 0.706508 0.526900 Si\n0.244826 0.293492 0.973100 Si\n0.078031 0.329504 0.434471 O\n0.582120 0.757823 0.241556 O\n0.354642 0.573115 0.420673 O\n0.645358 0.426885 0.579327 O\n0.766903 0.772198 0.905999 O\n0.082120 0.242177 0.258444 O\n0.145358 0.573115 0.920673 O\n0.965784 0.269894 0.746550 O\n0.578031 0.670496 0.065529 O\n0.417880 0.242177 0.758444 O\n0.233097 0.227802 0.094001 O\n0.673490 0.334234 0.826934 O\n0.653915 0.928475 0.558945 O\n0.854642 0.426885 0.079327 O\n0.465784 0.730106 0.753450 O\n0.534216 0.269894 0.246550 O\n0.153915 0.071525 0.941055 O\n0.346085 0.071525 0.441055 O\n0.921969 0.670496 0.565529 O\n0.733097 0.772198 0.406000 O\n0.326510 0.665766 0.173066 O\n0.173490 0.665766 0.673066 O\n0.421969 0.329504 0.934471 O\n0.266903 0.227802 0.594001 O\n0.826510 0.334234 0.326934 O\n0.917880 0.757823 0.741556 O\n0.846085 0.928475 0.058945 O\n0.034216 0.730106 0.253450 O\n",
"nsites": 44,
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"elements": [
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"chemical_system": "Ce-O-Si",
"density": 4.645187000021696,
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"volume": 641.1657699146083,
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"formula_full": "Ce8 Si8 O28",
"formula_reduced": "Ce2Si2O7",
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"spacegroup": 14
},
{
"id": "mp-1186951",
"created_at": "2022-09-04T14:48:14.697272Z",
"structure_string": "Sc2 Pd1 Rh1\n1.0\n0.000000 3.276048 3.276048\n3.276048 0.000000 3.276048\n3.276048 3.276048 0.000000\nSc Pd Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Rh\n",
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"density": 7.066170219771776,
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"formula_full": "Sc2 Pd1 Rh1",
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"spacegroup": 225
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{
"id": "mp-19398",
"created_at": "2022-09-04T14:48:14.708742Z",
"structure_string": "Fe6 As6 O24\n1.0\n-3.315837 5.491134 6.869266\n3.315837 -5.491134 6.869266\n3.315837 5.491134 -6.869266\nFe As O\n6 6 24\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.885961 0.885961 0.500000 Fe\n0.614039 0.114039 0.000000 Fe\n0.114039 0.114039 0.500000 Fe\n0.385961 0.885961 0.000000 Fe\n0.250000 0.820792 0.570792 As\n0.750000 0.179208 0.429208 As\n0.823262 0.323262 0.000000 As\n0.676738 0.676738 0.500000 As\n0.176738 0.676738 0.000000 As\n0.323262 0.323262 0.500000 As\n0.121706 0.976704 0.598411 O\n0.378294 0.976704 0.854998 O\n0.621706 0.023296 0.145002 O\n0.878294 0.023296 0.401589 O\n0.144127 0.582150 0.438023 O\n0.355873 0.793896 0.438023 O\n0.855873 0.417850 0.561977 O\n0.644127 0.206104 0.561977 O\n0.141488 0.403608 0.826171 O\n0.358512 0.184683 0.262120 O\n0.422563 0.596392 0.737880 O\n0.077437 0.815317 0.173829 O\n0.651769 0.806132 0.425980 O\n0.848231 0.274211 0.154364 O\n0.619848 0.193868 0.845636 O\n0.880152 0.725789 0.574020 O\n0.348231 0.193868 0.574020 O\n0.151769 0.725789 0.845636 O\n0.380152 0.806132 0.154364 O\n0.119848 0.274211 0.425980 O\n0.922563 0.184683 0.826171 O\n0.577437 0.403608 0.262120 O\n0.641488 0.815317 0.737880 O\n0.858512 0.596392 0.173829 O\n",
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{
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"structure_string": "K2 Sn4 Au8\n1.0\n-4.527187 4.527187 4.216799\n4.527187 -4.527187 4.216799\n4.527187 4.527187 -4.216799\nK Sn Au\n2 4 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.607597 0.607597 0.715194 Sn\n0.107597 0.392403 0.000000 Sn\n0.892403 0.892403 0.284806 Sn\n0.392403 0.107597 0.000000 Sn\n0.561769 0.571326 0.301921 Au\n0.269405 0.259848 0.698079 Au\n0.740152 0.438231 0.009557 Au\n0.428674 0.730595 0.990443 Au\n0.769405 0.071326 0.009557 Au\n0.928674 0.938231 0.698079 Au\n0.240152 0.230595 0.301921 Au\n0.061769 0.759848 0.990443 Au\n",
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{
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"structure_string": "Mg14 Ga1 B1\n1.0\n6.197856 0.000000 -0.000000\n-3.098928 5.367501 0.000000\n-0.000000 -0.000000 10.113333\nMg Ga B\n14 1 1\ndirect\n0.164869 0.832434 0.125000 Mg\n0.167756 0.833878 0.625000 Mg\n0.667566 0.335131 0.125000 Mg\n0.666122 0.332244 0.625000 Mg\n0.667566 0.832434 0.125000 Mg\n0.666122 0.833878 0.625000 Mg\n0.328572 0.171428 0.368585 Mg\n0.328572 0.171428 0.881415 Mg\n0.328572 0.657145 0.368585 Mg\n0.328572 0.657145 0.881415 Mg\n0.842855 0.171428 0.368585 Mg\n0.842855 0.171428 0.881415 Mg\n0.833333 0.666667 0.375834 Mg\n0.833333 0.666667 0.874166 Mg\n0.166667 0.333333 0.625000 Ga\n0.166667 0.333333 0.125000 B\n",
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{
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{
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{
"id": "mp-1237349",
"created_at": "2022-09-04T14:48:14.696989Z",
"structure_string": "Dy4 Mn2 Co2 O12\n1.0\n5.655049 0.000000 0.000000\n0.000000 4.285660 0.000000\n0.000000 3.373473 9.622015\nDy Mn Co O\n4 2 2 12\ndirect\n0.410020 0.188052 0.758185 Dy\n0.910020 0.811948 0.741815 Dy\n0.589980 0.811948 0.241815 Dy\n0.089980 0.188052 0.258185 Dy\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.221706 0.736745 0.920980 O\n0.721706 0.263255 0.579020 O\n0.820427 0.865580 0.416206 O\n0.320427 0.134420 0.083794 O\n0.778294 0.263255 0.079020 O\n0.278294 0.736745 0.420980 O\n0.179573 0.134420 0.583794 O\n0.679573 0.865580 0.916206 O\n0.022494 0.283150 0.806013 O\n0.522494 0.716850 0.693987 O\n0.977506 0.716850 0.193987 O\n0.477506 0.283150 0.306013 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Dy",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Dy-Mn-O",
"density": 7.6173743821816595,
"density_atomic": 0.08576495816230104,
"volume": 233.19547316926491,
"volume_molar": 7.021679820100583,
"formula_full": "Dy4 Mn2 Co2 O12",
"formula_reduced": "Dy2MnCoO6",
"formula_anonymous": "ABC2D6",
"energy": -163.56102807,
"energy_per_atom": -8.1780514035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.70502807,
"band_gap": 0.3917999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.492000Z",
"spacegroup": 14
},
{
"id": "mp-862996",
"created_at": "2022-09-04T14:48:14.698734Z",
"structure_string": "Pm2 Cd1 In1\n1.0\n0.000000 3.854182 3.854182\n3.854182 0.000000 3.854182\n3.854182 3.854182 0.000000\nPm Cd In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Cd",
"In"
],
"chemical_system": "Cd-In-Pm",
"density": 7.5007607359867166,
"density_atomic": 0.03493279531874911,
"volume": 114.50558031504345,
"volume_molar": 17.23921806156692,
"formula_full": "Pm2 Cd1 In1",
"formula_reduced": "Pm2CdIn",
"formula_anonymous": "ABC2",
"energy": -14.84820361,
"energy_per_atom": -3.7120509025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.84820361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0116812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.521000Z",
"spacegroup": 225
}
]
}