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{
"id": "mp-1220346",
"created_at": "2022-09-04T14:48:08.303906Z",
"structure_string": "Nd5 Sn15 Rh8\n1.0\n4.538777 0.000000 0.000000\n0.000000 7.310406 0.000000\n0.000000 0.031009 18.756012\nNd Sn Rh\n5 15 8\ndirect\n0.500000 0.002243 0.855919 Nd\n0.500000 0.500468 0.357324 Nd\n0.000000 0.001146 0.143577 Nd\n0.000000 0.500071 0.641763 Nd\n0.500000 0.495762 0.930588 Nd\n0.000000 0.718261 0.807024 Sn\n0.000000 0.778585 0.304978 Sn\n0.500000 0.277208 0.194062 Sn\n0.500000 0.218691 0.694077 Sn\n0.000000 0.854538 0.969211 Sn\n0.000000 0.632617 0.468443 Sn\n0.500000 0.134022 0.032159 Sn\n0.500000 0.366337 0.530573 Sn\n0.000000 0.304050 0.819704 Sn\n0.000000 0.198392 0.317590 Sn\n0.500000 0.696592 0.184499 Sn\n0.500000 0.806559 0.679493 Sn\n0.500000 0.017933 0.432682 Sn\n0.000000 0.511527 0.067368 Sn\n0.000000 0.982685 0.568490 Sn\n0.000000 0.230417 0.965975 Rh\n0.000000 0.247125 0.464266 Rh\n0.500000 0.765361 0.044147 Rh\n0.500000 0.751736 0.533721 Rh\n0.000000 0.018493 0.716035 Rh\n0.000000 0.482268 0.213185 Rh\n0.500000 0.985183 0.288550 Rh\n0.500000 0.521728 0.774599 Rh\n",
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{
"id": "mp-1239228",
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"structure_string": "Al32 Ag32 O64\n1.0\n9.235250 0.000000 0.000000\n0.000000 9.842247 0.000000\n0.000000 0.000000 20.836995\nAl Ag O\n32 32 64\ndirect\n0.929748 0.273398 0.866083 Al\n0.333137 0.127265 0.005950 Al\n0.395636 0.522807 0.822540 Al\n0.278764 0.498553 0.134866 Al\n0.666863 0.872735 0.994050 Al\n0.666863 0.127265 0.494050 Al\n0.333137 0.872735 0.505950 Al\n0.721236 0.501447 0.865134 Al\n0.929748 0.726602 0.366083 Al\n0.166863 0.627265 0.005950 Al\n0.570252 0.226602 0.366083 Al\n0.104364 0.977193 0.322540 Al\n0.429748 0.773398 0.633917 Al\n0.895636 0.022807 0.677460 Al\n0.395636 0.477193 0.322540 Al\n0.778764 0.998553 0.365134 Al\n0.833137 0.372735 0.994050 Al\n0.570252 0.773398 0.866083 Al\n0.429748 0.226602 0.133917 Al\n0.604364 0.477193 0.177460 Al\n0.221236 0.998553 0.134866 Al\n0.104364 0.022807 0.822540 Al\n0.166863 0.372735 0.505950 Al\n0.070252 0.726602 0.133917 Al\n0.221236 0.001447 0.634866 Al\n0.778764 0.001447 0.865134 Al\n0.604364 0.522807 0.677460 Al\n0.070252 0.273398 0.633917 Al\n0.721236 0.498553 0.365134 Al\n0.833137 0.627265 0.494050 Al\n0.278764 0.501447 0.634866 Al\n0.895636 0.977193 0.177460 Al\n0.693676 0.237883 0.744838 Ag\n0.284040 0.137285 0.405936 Ag\n0.693676 0.762117 0.244838 Ag\n0.494349 0.778079 0.370064 Ag\n0.193676 0.262117 0.255162 Ag\n0.505651 0.778079 0.129936 Ag\n0.000000 0.501913 0.750000 Ag\n0.306324 0.237883 0.755162 Ag\n0.715960 0.862715 0.594064 Ag\n0.000000 0.000000 0.000000 Ag\n0.215960 0.637285 0.405936 Ag\n0.994349 0.278079 0.129936 Ag\n0.005651 0.721921 0.870064 Ag\n0.215960 0.362715 0.905936 Ag\n0.284040 0.862715 0.905936 Ag\n0.193676 0.737883 0.755162 Ag\n0.494349 0.221921 0.870064 Ag\n0.715960 0.137285 0.094064 Ag\n0.505651 0.221921 0.629936 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.784040 0.637285 0.094064 Ag\n0.784040 0.362715 0.594064 Ag\n0.000000 0.498087 0.250000 Ag\n0.500000 0.001913 0.750000 Ag\n0.994349 0.721921 0.629936 Ag\n0.500000 0.998087 0.250000 Ag\n0.005651 0.278079 0.370064 Ag\n0.500000 0.500000 0.000000 Ag\n0.306324 0.762117 0.255162 Ag\n0.806324 0.737883 0.744838 Ag\n0.806324 0.262117 0.244838 Ag\n0.676658 0.114615 0.575669 O\n0.676658 0.885385 0.075669 O\n0.230048 0.822085 0.148028 O\n0.730048 0.677915 0.851972 O\n0.295299 0.538802 0.050424 O\n0.795299 0.961198 0.949576 O\n0.741491 0.055627 0.202375 O\n0.962957 0.285891 0.951008 O\n0.558802 0.566289 0.331092 O\n0.704701 0.461198 0.949576 O\n0.389983 0.060553 0.159298 O\n0.741491 0.944373 0.702375 O\n0.422363 0.305375 0.328877 O\n0.889983 0.560553 0.340702 O\n0.258509 0.055627 0.297625 O\n0.204701 0.038802 0.050424 O\n0.110017 0.439447 0.659298 O\n0.795299 0.038802 0.449576 O\n0.441198 0.433711 0.668908 O\n0.241491 0.444373 0.797625 O\n0.058802 0.066289 0.168908 O\n0.462957 0.785891 0.548992 O\n0.389983 0.939447 0.659298 O\n0.537043 0.214109 0.451008 O\n0.823342 0.614615 0.575669 O\n0.295299 0.461198 0.550424 O\n0.577637 0.305375 0.171123 O\n0.258509 0.944373 0.797625 O\n0.037043 0.714109 0.048992 O\n0.941198 0.933711 0.831092 O\n0.077637 0.805375 0.328877 O\n0.230048 0.177915 0.648028 O\n0.610017 0.060553 0.340702 O\n0.769952 0.822085 0.351972 O\n0.577637 0.694625 0.671123 O\n0.241491 0.555627 0.297625 O\n0.441198 0.566289 0.168908 O\n0.558802 0.433711 0.831092 O\n0.323342 0.114615 0.924331 O\n0.941198 0.066289 0.331092 O\n0.077637 0.194625 0.828877 O\n0.176658 0.614615 0.924331 O\n0.269952 0.677915 0.648028 O\n0.758509 0.555627 0.202375 O\n0.204701 0.961198 0.550424 O\n0.176658 0.385385 0.424331 O\n0.537043 0.785891 0.951008 O\n0.058802 0.933711 0.668908 O\n0.704701 0.538802 0.449576 O\n0.610017 0.939447 0.840702 O\n0.823342 0.385385 0.075669 O\n0.769952 0.177915 0.851972 O\n0.730048 0.322085 0.351972 O\n0.758509 0.444373 0.702375 O\n0.889983 0.439447 0.840702 O\n0.269952 0.322085 0.148028 O\n0.462957 0.214109 0.048992 O\n0.922363 0.194625 0.671123 O\n0.422363 0.694625 0.828877 O\n0.110017 0.560553 0.159298 O\n0.037043 0.285891 0.548992 O\n0.323342 0.885385 0.424331 O\n0.922363 0.805375 0.171123 O\n0.962957 0.714109 0.451008 O\n",
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"elements": [
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"density_atomic": 0.06758214408525218,
"volume": 1893.9914045717921,
"volume_molar": 8.910845966063626,
"formula_full": "Al32 Ag32 O64",
"formula_reduced": "AlAgO2",
"formula_anonymous": "ABC2",
"energy": -780.1695756099999,
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"updated_at": "2021-11-28T01:38:27.434000Z",
"spacegroup": 60
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{
"id": "mp-1112196",
"created_at": "2022-09-04T14:48:08.306271Z",
"structure_string": "K2 Hg1 Sb1 Cl6\n1.0\n0.000000 5.520333 5.520333\n5.520333 0.000000 5.520333\n5.520333 5.520333 0.000000\nK Hg Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.761136 0.238864 0.238864 Cl\n0.238864 0.238864 0.761136 Cl\n0.238864 0.761136 0.761136 Cl\n0.238864 0.761136 0.238864 Cl\n0.761136 0.238864 0.761136 Cl\n0.761136 0.761136 0.238864 Cl\n",
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"formula_full": "K2 Hg1 Sb1 Cl6",
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"spacegroup": 225
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{
"id": "mp-1026612",
"created_at": "2022-09-04T14:48:07.830463Z",
"structure_string": "Rb1 Mg14 Sb1\n1.0\n6.607256 -0.009019 0.000000\n-3.311439 5.735580 0.000000\n0.000000 0.000000 10.616582\nRb Mg Sb\n1 14 1\ndirect\n0.168729 0.334364 0.125000 Rb\n0.166850 0.333425 0.625000 Mg\n0.163512 0.831756 0.625000 Mg\n0.665075 0.325083 0.125000 Mg\n0.668310 0.336973 0.625000 Mg\n0.665075 0.839992 0.125000 Mg\n0.668310 0.831336 0.625000 Mg\n0.339137 0.160492 0.390412 Mg\n0.339137 0.160492 0.859588 Mg\n0.339137 0.678645 0.390412 Mg\n0.339137 0.678645 0.859588 Mg\n0.819088 0.159544 0.392101 Mg\n0.819088 0.159544 0.857899 Mg\n0.829947 0.664974 0.371878 Mg\n0.829947 0.664974 0.878122 Mg\n0.179522 0.839761 0.125000 Sb\n",
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{
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"structure_string": "Sr2 V8 O20\n1.0\n6.269251 0.000000 0.000000\n-2.239969 -7.124498 0.000000\n-0.329361 0.096732 -9.055571\nSr V O\n2 8 20\ndirect\n0.817691 0.707230 0.013202 Sr\n0.182309 0.292770 0.986798 Sr\n0.878966 0.464761 0.660718 V\n0.543062 0.880921 0.340001 V\n0.456938 0.119079 0.659999 V\n0.121034 0.535239 0.339282 V\n0.862907 0.971040 0.660342 V\n0.527412 0.387284 0.334878 V\n0.472588 0.612716 0.665122 V\n0.137093 0.028960 0.339658 V\n0.920693 0.996456 0.845209 O\n0.913423 0.460851 0.846205 O\n0.844677 0.466204 0.397103 O\n0.825668 0.952287 0.410829 O\n0.800277 0.692269 0.650314 O\n0.792752 0.205296 0.629087 O\n0.567963 0.865275 0.160840 O\n0.553784 0.417885 0.150835 O\n0.530125 0.377575 0.603878 O\n0.528283 0.888083 0.633780 O\n0.471717 0.111917 0.366220 O\n0.469875 0.622425 0.396122 O\n0.446216 0.582115 0.849165 O\n0.432037 0.134725 0.839160 O\n0.207248 0.794704 0.370913 O\n0.199723 0.307731 0.349686 O\n0.174332 0.047713 0.589171 O\n0.155323 0.533796 0.602897 O\n0.086577 0.539149 0.153795 O\n0.079307 0.003544 0.154791 O\n",
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{
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"structure_string": "Tl4 Cu20 Se12\n1.0\n12.924359 0.000000 0.000000\n0.000000 12.924359 0.000000\n0.000000 0.000000 3.947788\nTl Cu Se\n4 20 12\ndirect\n0.107245 0.107245 0.000000 Tl\n0.607245 0.392755 0.500000 Tl\n0.392755 0.607245 0.500000 Tl\n0.892755 0.892755 0.000000 Tl\n0.180101 0.819899 0.000000 Cu\n0.319899 0.319899 0.500000 Cu\n0.680101 0.680101 0.500000 Cu\n0.819899 0.180101 0.000000 Cu\n0.420725 0.212771 0.000000 Cu\n0.712771 0.079275 0.500000 Cu\n0.287229 0.920725 0.500000 Cu\n0.579275 0.787229 0.000000 Cu\n0.079275 0.712771 0.500000 Cu\n0.920725 0.287229 0.500000 Cu\n0.212771 0.420725 0.000000 Cu\n0.787229 0.579275 0.000000 Cu\n0.397124 0.014230 0.000000 Cu\n0.514230 0.102876 0.500000 Cu\n0.485770 0.897124 0.500000 Cu\n0.602876 0.985770 0.000000 Cu\n0.102876 0.514230 0.500000 Cu\n0.897124 0.485770 0.500000 Cu\n0.014230 0.397124 0.000000 Cu\n0.985770 0.602876 0.000000 Cu\n0.398868 0.398868 0.000000 Se\n0.898868 0.101132 0.500000 Se\n0.101132 0.898868 0.500000 Se\n0.601132 0.601132 0.000000 Se\n0.175016 0.618244 0.000000 Se\n0.118244 0.324984 0.500000 Se\n0.881756 0.675016 0.500000 Se\n0.824984 0.381756 0.000000 Se\n0.324984 0.118244 0.500000 Se\n0.675016 0.881756 0.500000 Se\n0.618244 0.175016 0.000000 Se\n0.381756 0.824984 0.000000 Se\n",
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"density": 7.644959386014515,
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"formula_full": "Tl4 Cu20 Se12",
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{
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"Ho",
"Se"
],
"chemical_system": "Ho-Se-Yb",
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"density_atomic": 0.03729193431071023,
"volume": 750.8326000659722,
"volume_molar": 16.14864144569311,
"formula_full": "Yb4 Ho8 Se16",
"formula_reduced": "Yb(HoSe2)2",
"formula_anonymous": "AB2C4",
"energy": -160.38282497999998,
"energy_per_atom": -5.7279580349999994,
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"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -152.83082498,
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"total_magnetization": 0.0033327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.425000Z",
"spacegroup": 62
},
{
"id": "mp-1195842",
"created_at": "2022-09-04T14:48:07.849172Z",
"structure_string": "Lu4 Fe34\n1.0\n0.000000 0.000000 -8.287435\n-4.162597 -7.211817 0.000000\n-4.162597 7.211817 0.000000\nLu Fe\n4 34\ndirect\n0.750000 0.999979 0.000021 Lu\n0.250000 0.000021 0.999979 Lu\n0.250000 0.666640 0.333360 Lu\n0.750000 0.333360 0.666640 Lu\n0.607667 0.666678 0.333322 Fe\n0.392333 0.333322 0.666678 Fe\n0.107667 0.333322 0.666678 Fe\n0.892333 0.666678 0.333322 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670691 0.031373 Fe\n0.750000 0.360837 0.329472 Fe\n0.750000 0.968467 0.639218 Fe\n0.750000 0.360782 0.031533 Fe\n0.750000 0.968627 0.329309 Fe\n0.750000 0.670528 0.639163 Fe\n0.250000 0.329309 0.968627 Fe\n0.250000 0.639163 0.670528 Fe\n0.250000 0.031533 0.360782 Fe\n0.250000 0.639218 0.968467 Fe\n0.250000 0.031373 0.670691 Fe\n0.250000 0.329472 0.360837 Fe\n0.487172 0.834394 0.669010 Fe\n0.487153 0.834549 0.165451 Fe\n0.487172 0.330990 0.165606 Fe\n0.512828 0.165606 0.330990 Fe\n0.512847 0.165451 0.834549 Fe\n0.512828 0.669010 0.834394 Fe\n0.987172 0.165606 0.330990 Fe\n0.987153 0.165451 0.834549 Fe\n0.987172 0.669010 0.834394 Fe\n0.012828 0.834394 0.669010 Fe\n0.012847 0.834549 0.165451 Fe\n0.012828 0.330990 0.165606 Fe\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Lu",
"Fe"
],
"chemical_system": "Fe-Lu",
"density": 8.672194339862063,
"density_atomic": 0.07637028317459478,
"volume": 497.57573784459953,
"volume_molar": 7.885450347529046,
"formula_full": "Lu4 Fe34",
"formula_reduced": "Lu2Fe17",
"formula_anonymous": "A2B17",
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"energy_uncorrected": -307.13116066,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 72.1835048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.332000Z",
"spacegroup": 194
}
]
}