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{
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"structure_string": "Sn4 W4 O16\n1.0\n7.620549 0.000000 0.000000\n0.000000 7.620549 0.000000\n0.000000 0.000000 7.620549\nSn W O\n4 4 16\ndirect\n0.819879 0.819879 0.819879 Sn\n0.680121 0.180121 0.319879 Sn\n0.319879 0.680121 0.180121 Sn\n0.180121 0.319879 0.680121 Sn\n0.165477 0.165477 0.165477 W\n0.334523 0.834523 0.665477 W\n0.665477 0.334523 0.834523 W\n0.834523 0.665477 0.334523 W\n0.647938 0.232936 0.048471 O\n0.147938 0.267064 0.951529 O\n0.352062 0.732936 0.451529 O\n0.267064 0.951529 0.147938 O\n0.451529 0.352062 0.732936 O\n0.951529 0.147938 0.267064 O\n0.232936 0.048471 0.647938 O\n0.048471 0.647938 0.232936 O\n0.299517 0.299517 0.299517 O\n0.200483 0.700483 0.799517 O\n0.799517 0.200483 0.700483 O\n0.700483 0.799517 0.200483 O\n0.852062 0.767064 0.548471 O\n0.548471 0.852062 0.767064 O\n0.767064 0.548471 0.852062 O\n0.732936 0.451529 0.352062 O\n",
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{
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{
"id": "mp-1227259",
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"structure_string": "Ca8 Zn3 Co1 Si8 O28\n1.0\n11.200886 0.000000 0.000000\n0.000000 11.200886 0.000000\n0.000000 0.000000 5.043974\nCa Zn Co Si O\n8 3 1 8 28\ndirect\n0.249940 0.081540 0.506420 Ca\n0.749934 0.581603 0.506529 Ca\n0.418397 0.749934 0.493471 Ca\n0.918460 0.249940 0.493580 Ca\n0.750060 0.918460 0.506420 Ca\n0.250066 0.418397 0.506529 Ca\n0.581603 0.250066 0.493471 Ca\n0.081540 0.750060 0.493580 Ca\n0.500000 0.000000 0.999803 Zn\n0.000000 0.500000 0.000197 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Co\n0.249978 0.890453 0.937375 Si\n0.750143 0.390361 0.936814 Si\n0.609639 0.750143 0.063186 Si\n0.109547 0.249978 0.062625 Si\n0.750022 0.109547 0.937375 Si\n0.249857 0.609639 0.936814 Si\n0.390361 0.249857 0.063186 Si\n0.890453 0.750022 0.062625 Si\n0.249914 0.249860 0.181864 O\n0.750086 0.750140 0.181864 O\n0.249860 0.750086 0.818136 O\n0.750140 0.249914 0.818136 O\n0.365181 0.948784 0.781752 O\n0.865442 0.448636 0.781546 O\n0.551318 0.634994 0.218811 O\n0.051198 0.134776 0.218251 O\n0.634819 0.051216 0.781752 O\n0.134558 0.551364 0.781546 O\n0.448682 0.365006 0.218811 O\n0.948802 0.865224 0.218251 O\n0.448636 0.134558 0.218454 O\n0.948784 0.634819 0.218248 O\n0.865224 0.051198 0.781749 O\n0.365006 0.551318 0.781189 O\n0.551364 0.865442 0.218454 O\n0.051216 0.365181 0.218248 O\n0.134776 0.948802 0.781749 O\n0.634994 0.448682 0.781189 O\n0.249973 0.890699 0.256902 O\n0.749718 0.390860 0.256451 O\n0.609140 0.749718 0.743549 O\n0.109301 0.249973 0.743098 O\n0.750027 0.109301 0.256902 O\n0.250282 0.609140 0.256451 O\n0.390860 0.250282 0.743549 O\n0.890699 0.750027 0.743098 O\n",
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{
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{
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"created_at": "2022-09-04T14:48:20.997573Z",
"structure_string": "U2 Br2 O4\n1.0\n2.074350 -10.625053 0.000000\n2.074350 10.625053 0.000000\n0.000000 0.000000 4.009983\nU Br O\n2 2 4\ndirect\n0.925638 0.074362 0.250000 U\n0.074362 0.925638 0.750000 U\n0.822758 0.177242 0.750000 Br\n0.177242 0.822758 0.250000 Br\n0.423736 0.576264 0.250000 O\n0.576264 0.423736 0.750000 O\n0.965479 0.034521 0.750000 O\n0.034521 0.965479 0.250000 O\n",
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{
"id": "mp-1104384",
"created_at": "2022-09-04T14:48:25.719534Z",
"structure_string": "Cs4 Mo2 S4 O4\n1.0\n3.943788 6.051353 0.000000\n-3.943788 6.051353 0.000000\n0.000000 5.186054 9.009747\nCs Mo S O\n4 2 4 4\ndirect\n0.761430 0.649308 0.664419 Cs\n0.350692 0.238570 0.835581 Cs\n0.238570 0.350692 0.335581 Cs\n0.649308 0.761430 0.164419 Cs\n0.081748 0.918252 0.750000 Mo\n0.918252 0.081748 0.250000 Mo\n0.234793 0.739086 0.932070 S\n0.260914 0.765207 0.567930 S\n0.765207 0.260914 0.067930 S\n0.739086 0.234793 0.432070 S\n0.093201 0.185579 0.679830 O\n0.814421 0.906799 0.820170 O\n0.906799 0.814421 0.320170 O\n0.185579 0.093201 0.179830 O\n",
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{
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{
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"structure_string": "Na2 Li2 B4 H20 N4\n1.0\n5.203695 0.000000 0.000000\n-1.717933 6.933134 0.000000\n-1.935936 -2.613917 8.138347\nNa Li B H N\n2 2 4 20 4\ndirect\n0.340045 0.233273 0.013545 Na\n0.659955 0.766727 0.986455 Na\n0.948431 0.562286 0.367867 Li\n0.051569 0.437714 0.632133 Li\n0.143669 0.799668 0.804074 B\n0.856331 0.200332 0.195926 B\n0.487551 0.637823 0.251518 B\n0.512449 0.362177 0.748482 B\n0.942699 0.823878 0.572890 H\n0.057301 0.176122 0.427110 H\n0.757939 0.642742 0.622081 H\n0.242061 0.357258 0.377919 H\n0.165176 0.661047 0.862925 H\n0.834824 0.338953 0.137075 H\n0.045992 0.907162 0.893634 H\n0.954008 0.092838 0.106366 H\n0.376606 0.903622 0.811951 H\n0.623394 0.096378 0.188049 H\n0.301381 0.865792 0.325886 H\n0.698619 0.134208 0.674114 H\n0.420824 0.785644 0.476411 H\n0.579176 0.214356 0.523589 H\n0.725084 0.749351 0.270599 H\n0.274916 0.250649 0.729401 H\n0.360138 0.581551 0.103667 H\n0.639862 0.418449 0.896333 H\n0.516234 0.485877 0.289901 H\n0.483766 0.514123 0.710099 H\n0.955346 0.708609 0.621795 N\n0.044654 0.291391 0.378205 N\n0.319569 0.737052 0.352930 N\n0.680431 0.262948 0.647070 N\n",
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{
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{
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"structure_string": "As8 Ir4\n1.0\n6.151882 0.000000 0.000000\n0.000000 6.143482 0.000000\n0.000000 2.444382 5.750731\nAs Ir\n8 4\ndirect\n0.126899 0.845995 0.874871 As\n0.626899 0.154005 0.625129 As\n0.873101 0.154005 0.125129 As\n0.373101 0.845995 0.374871 As\n0.629653 0.661521 0.184531 As\n0.129653 0.338479 0.315469 As\n0.370347 0.338479 0.815469 As\n0.870347 0.661521 0.684531 As\n0.500041 0.727608 0.792125 Ir\n0.000041 0.272392 0.707875 Ir\n0.499959 0.272392 0.207875 Ir\n0.999959 0.727608 0.292125 Ir\n",
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{
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"structure_string": "Ba4 Cl8 O4\n1.0\n5.206016 0.000000 0.000000\n0.000000 8.553581 0.000000\n0.000000 0.000000 10.593366\nBa Cl O\n4 8 4\ndirect\n0.250000 0.382497 0.689283 Ba\n0.250000 0.117503 0.189283 Ba\n0.750000 0.617503 0.310717 Ba\n0.750000 0.882497 0.810717 Ba\n0.250000 0.401587 0.385148 Cl\n0.250000 0.098413 0.885148 Cl\n0.750000 0.598413 0.614852 Cl\n0.750000 0.901587 0.114852 Cl\n0.250000 0.830871 0.381208 Cl\n0.250000 0.669129 0.881208 Cl\n0.750000 0.169129 0.618792 Cl\n0.750000 0.330871 0.118792 Cl\n0.250000 0.876731 0.723714 O\n0.250000 0.623269 0.223714 O\n0.750000 0.123269 0.276286 O\n0.750000 0.376731 0.776286 O\n",
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"energy_per_atom": -4.1838827675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.19412428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:36.996000Z",
"spacegroup": 62
},
{
"id": "mp-1028985",
"created_at": "2022-09-04T14:48:26.331760Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.725514 -2.988678 0.000000\n1.725514 2.988678 0.000000\n0.000000 0.000000 39.393896\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.328768 Te\n0.000000 0.000000 0.704840 Te\n0.333333 0.666667 0.422635 Te\n0.333333 0.666667 0.516649 Te\n0.000000 0.000000 0.234732 Te\n0.000000 0.000000 0.610289 Te\n0.000000 0.000000 0.469668 Mo\n0.333333 0.666667 0.281745 Mo\n0.000000 0.000000 0.093937 W\n0.333333 0.666667 0.657590 W\n0.333333 0.666667 0.056011 S\n0.333333 0.666667 0.131884 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.677870244975135,
"density_atomic": 0.02953416537431836,
"volume": 406.30909483681177,
"volume_molar": 20.39042134312891,
"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy": -81.86417831,
"energy_per_atom": -6.822014859166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -78.32617831,
"band_gap": 1.5254000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.992000Z",
"spacegroup": 156
}
]
}