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{
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{
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{
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"structure_string": "Ba8 Si42 Au4\n1.0\n7.420667 -7.425325 0.000000\n7.420667 7.425325 0.000000\n0.000000 0.000000 10.438278\nBa Si Au\n8 42 4\ndirect\n0.499280 0.000991 0.250000 Ba\n0.000991 0.499280 0.750000 Ba\n0.759035 0.011092 0.750000 Ba\n0.011092 0.759035 0.250000 Ba\n0.488662 0.488662 0.500000 Ba\n0.240442 0.011610 0.750000 Ba\n0.011610 0.240442 0.250000 Ba\n0.488662 0.488662 0.000000 Ba\n0.684637 0.814113 0.434406 Si\n0.317465 0.183847 0.065447 Si\n0.317465 0.183847 0.434553 Si\n0.684637 0.814113 0.065594 Si\n0.684826 0.183447 0.065397 Si\n0.317723 0.813727 0.434952 Si\n0.317723 0.813727 0.065048 Si\n0.684826 0.183447 0.434603 Si\n0.814113 0.684637 0.934406 Si\n0.183847 0.317465 0.565447 Si\n0.183847 0.317465 0.934553 Si\n0.814113 0.684637 0.565594 Si\n0.183447 0.684826 0.565397 Si\n0.813727 0.317723 0.934952 Si\n0.813727 0.317723 0.565048 Si\n0.183447 0.684826 0.934603 Si\n0.500720 0.880895 0.556483 Si\n0.803483 0.998668 0.367149 Si\n0.616870 0.693108 0.250000 Si\n0.501030 0.118361 0.944290 Si\n0.198645 0.998978 0.131582 Si\n0.382041 0.304626 0.250000 Si\n0.501030 0.118361 0.555710 Si\n0.198645 0.998978 0.368418 Si\n0.500720 0.880895 0.943517 Si\n0.803483 0.998668 0.132851 Si\n0.619448 0.305157 0.250000 Si\n0.383553 0.693864 0.250000 Si\n0.880895 0.500720 0.056483 Si\n0.998668 0.803483 0.867149 Si\n0.693108 0.616870 0.750000 Si\n0.118361 0.501030 0.444290 Si\n0.998978 0.198645 0.631582 Si\n0.304626 0.382041 0.750000 Si\n0.118361 0.501030 0.055710 Si\n0.998978 0.198645 0.868418 Si\n0.880895 0.500720 0.443517 Si\n0.998668 0.803483 0.632851 Si\n0.305157 0.619448 0.750000 Si\n0.693864 0.383553 0.750000 Si\n0.749677 0.499229 0.250000 Si\n0.499229 0.749677 0.750000 Si\n0.000481 0.000481 0.500000 Au\n0.250902 0.499660 0.250000 Au\n0.499660 0.250902 0.750000 Au\n0.000481 0.000481 0.000000 Au\n",
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{
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"structure_string": "Ho4 Sn2 Au4\n1.0\n8.348355 0.000000 0.000000\n0.000000 8.348355 0.000000\n0.000000 0.000000 3.557942\nHo Sn Au\n4 2 4\ndirect\n0.836968 0.336968 0.500000 Ho\n0.163032 0.663032 0.500000 Ho\n0.336968 0.163032 0.500000 Ho\n0.663032 0.836968 0.500000 Ho\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.628949 0.128949 0.000000 Au\n0.371051 0.871051 0.000000 Au\n0.128949 0.371051 0.000000 Au\n0.871051 0.628949 0.000000 Au\n",
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"formula_full": "Ho4 Sn2 Au4",
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{
"id": "mp-1217458",
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"structure_string": "Tb1 U1 Te6\n1.0\n2.193500 -12.718985 0.000000\n2.193500 12.718985 0.000000\n0.000000 0.000000 4.388837\nTb U Te\n1 1 6\ndirect\n0.167791 0.832209 0.500000 Tb\n0.834063 0.165937 0.000000 U\n0.425135 0.574865 0.000000 Te\n0.572097 0.427903 0.500000 Te\n0.707292 0.292708 0.000000 Te\n0.296750 0.703250 0.500000 Te\n0.071633 0.928367 0.000000 Te\n0.925240 0.074760 0.500000 Te\n",
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"formula_full": "Tb1 U1 Te6",
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{
"id": "mp-1183348",
"created_at": "2022-09-04T14:39:35.023493Z",
"structure_string": "Au6 Br2\n1.0\n3.382120 -5.858004 0.000000\n3.382120 5.858004 0.000000\n0.000000 0.000000 4.483426\nAu Br\n6 2\ndirect\n0.145424 0.290849 0.250000 Au\n0.709151 0.854576 0.250000 Au\n0.145424 0.854576 0.250000 Au\n0.854576 0.709151 0.750000 Au\n0.290849 0.145424 0.750000 Au\n0.854576 0.145424 0.750000 Au\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
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"formula_full": "Au6 Br2",
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{
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"structure_string": "Te8 Mo2 Br2\n1.0\n6.903042 0.000000 0.000000\n-1.564646 8.214783 0.000000\n-1.853992 -3.981721 7.127537\nTe Mo Br\n8 2 2\ndirect\n0.878803 0.680089 0.819066 Te\n0.034602 0.892561 0.215799 Te\n0.965398 0.107439 0.784201 Te\n0.536185 0.225256 0.942528 Te\n0.613154 0.145501 0.301581 Te\n0.386846 0.854499 0.698419 Te\n0.121197 0.319911 0.180934 Te\n0.463815 0.774744 0.057472 Te\n0.781578 0.999924 0.000557 Mo\n0.218422 0.000076 0.999443 Mo\n0.746845 0.591336 0.419381 Br\n0.253155 0.408664 0.580619 Br\n",
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{
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"structure_string": "Ba1 In2 Pt2\n1.0\n-2.312247 2.312247 5.880340\n2.312247 -2.312247 5.880340\n2.312248 2.312247 -5.880340\nBa In Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.383554 0.383554 0.000000 Pt\n0.616446 0.616446 0.000000 Pt\n",
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{
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"structure_string": "Yb4 Be4 Si2 O14\n1.0\n7.291737 0.000000 0.000000\n0.000000 7.291737 0.000000\n0.000000 0.000000 4.938551\nYb Be Si O\n4 4 2 14\ndirect\n0.165177 0.334823 0.507878 Yb\n0.834823 0.665177 0.507878 Yb\n0.665177 0.165177 0.492122 Yb\n0.334823 0.834823 0.492122 Yb\n0.636662 0.863338 0.946571 Be\n0.363338 0.136662 0.946571 Be\n0.136662 0.636662 0.053429 Be\n0.863338 0.363338 0.053429 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.193668 O\n0.500000 0.000000 0.806332 O\n0.624046 0.875954 0.272183 O\n0.375954 0.124046 0.272183 O\n0.124046 0.624046 0.727817 O\n0.875954 0.375954 0.727817 O\n0.079212 0.835139 0.194213 O\n0.920788 0.164861 0.194213 O\n0.164861 0.079212 0.805787 O\n0.420788 0.335139 0.805787 O\n0.835139 0.920788 0.805787 O\n0.579212 0.664861 0.805787 O\n0.335139 0.579212 0.194213 O\n0.664861 0.420788 0.194213 O\n",
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{
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"created_at": "2022-09-04T14:39:39.632822Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.164854 0.000000 0.000000\n-0.012402 6.233793 0.000000\n-0.001972 -1.370280 11.335121\nCa H O\n2 32 20\ndirect\n0.992809 0.983745 0.516026 Ca\n0.009236 0.978310 0.016347 Ca\n0.385758 0.931091 0.365881 H\n0.363560 0.689790 0.398023 H\n0.726975 0.083250 0.296883 H\n0.638348 0.269424 0.396046 H\n0.040800 0.318894 0.353722 H\n0.290454 0.347379 0.394191 H\n0.862239 0.678876 0.304929 H\n0.708159 0.603254 0.404175 H\n0.273795 0.080379 0.797124 H\n0.361535 0.266437 0.896614 H\n0.617407 0.931404 0.867297 H\n0.636894 0.689542 0.899246 H\n0.135574 0.666623 0.804906 H\n0.291468 0.599052 0.905258 H\n0.959556 0.319675 0.856590 H\n0.709221 0.346785 0.894847 H\n0.729449 0.189628 0.716147 H\n0.613086 0.287127 0.606835 H\n0.373362 0.745554 0.611506 H\n0.444210 0.990258 0.630854 H\n0.814987 0.747033 0.725273 H\n0.718939 0.625893 0.607796 H\n0.264112 0.389191 0.602249 H\n0.020337 0.452257 0.630582 H\n0.559384 0.984989 0.131915 H\n0.629071 0.740402 0.113112 H\n0.272910 0.184648 0.216242 H\n0.389946 0.282276 0.107245 H\n0.738513 0.382980 0.103777 H\n0.982183 0.447032 0.131782 H\n0.187530 0.744484 0.225488 H\n0.283465 0.620928 0.108662 H\n0.490493 0.489017 0.436603 O\n0.509684 0.487776 0.937482 O\n0.493971 0.506821 0.568098 O\n0.507348 0.503193 0.068945 O\n0.279889 0.815191 0.368798 O\n0.722262 0.128972 0.381869 O\n0.176546 0.239156 0.357369 O\n0.856529 0.668560 0.388947 O\n0.277582 0.125781 0.882140 O\n0.721742 0.814602 0.870178 O\n0.142769 0.662626 0.889457 O\n0.823045 0.239726 0.857534 O\n0.675743 0.150264 0.633313 O\n0.313012 0.896090 0.633652 O\n0.858139 0.698458 0.642022 O\n0.120217 0.326638 0.624103 O\n0.690113 0.890974 0.135258 O\n0.327881 0.144921 0.133786 O\n0.882933 0.320459 0.124132 O\n0.144196 0.693771 0.142362 O\n",
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"energy_uncorrected": -271.69860169,
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"updated_at": "2021-11-28T01:34:24.781000Z",
"spacegroup": 1
},
{
"id": "mp-1212844",
"created_at": "2022-09-04T14:39:07.872404Z",
"structure_string": "Er3 Co6 Sn5\n1.0\n-4.313058 0.000000 0.000000\n-2.156529 -4.799573 6.145578\n-2.156529 4.799573 6.145578\nEr Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Er\n0.682932 0.317068 0.317068 Er\n0.317068 0.682932 0.682932 Er\n0.500000 0.304224 0.695776 Co\n0.500000 0.695776 0.304224 Co\n0.892009 0.834677 0.381305 Co\n0.107991 0.165323 0.618695 Co\n0.892009 0.381305 0.834677 Co\n0.107991 0.618695 0.165323 Co\n0.676789 0.980930 0.665492 Sn\n0.323211 0.019070 0.334508 Sn\n0.676789 0.665492 0.980930 Sn\n0.323211 0.334508 0.019070 Sn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Er",
"Co",
"Sn"
],
"chemical_system": "Co-Er-Sn",
"density": 9.45615807031946,
"density_atomic": 0.055023397745058676,
"volume": 254.43721350808906,
"volume_molar": 10.944690816627757,
"formula_full": "Er3 Co6 Sn5",
"formula_reduced": "Er3Co6Sn5",
"formula_anonymous": "A3B5C6",
"energy": -81.1036091,
"energy_per_atom": -5.793114935714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.1036091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6427881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.784000Z",
"spacegroup": 71
},
{
"id": "mp-1224792",
"created_at": "2022-09-04T14:39:46.247996Z",
"structure_string": "Ga1 Ag1 Se2\n1.0\n4.037716 0.000000 0.000000\n0.000000 4.037716 0.000000\n0.000000 0.000000 6.336919\nGa Ag Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.271954 Se\n0.500000 0.000000 0.728046 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ag",
"Se"
],
"chemical_system": "Ag-Ga-Se",
"density": 5.392702054428986,
"density_atomic": 0.03871776663161814,
"volume": 103.31174414211884,
"volume_molar": 15.553946634623626,
"formula_full": "Ga1 Ag1 Se2",
"formula_reduced": "GaAgSe2",
"formula_anonymous": "ABC2",
"energy": -15.48092452,
"energy_per_atom": -3.87023113,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0003706,
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"updated_at": "2021-11-28T01:34:24.784000Z",
"spacegroup": 115
}
]
}