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{
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{
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{
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"created_at": "2022-09-04T14:36:12.174872Z",
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"structure_string": "Al10 B2 O18\n1.0\n2.863994 -7.559621 0.000000\n2.863994 7.559621 0.000000\n0.000000 0.000000 7.760929\nAl B O\n10 2 18\ndirect\n0.864106 0.632506 0.332304 Al\n0.297058 0.702940 0.166433 Al\n0.556136 0.443863 0.016627 Al\n0.443863 0.556136 0.516627 Al\n0.744722 0.255276 0.018545 Al\n0.702940 0.297058 0.666433 Al\n0.367493 0.135893 0.332304 Al\n0.632506 0.864106 0.832304 Al\n0.135893 0.367493 0.832304 Al\n0.255276 0.744722 0.518545 Al\n0.015529 0.984469 0.054222 B\n0.984469 0.015529 0.554222 B\n0.953965 0.046033 0.925658 O\n0.162183 0.257739 0.618536 O\n0.837816 0.742260 0.118536 O\n0.808989 0.191010 0.767952 O\n0.191010 0.808989 0.267952 O\n0.648137 0.351861 0.870629 O\n0.351861 0.648137 0.370629 O\n0.046033 0.953965 0.425658 O\n0.932820 0.553320 0.533053 O\n0.454532 0.545467 0.904597 O\n0.446678 0.067179 0.533053 O\n0.553320 0.932820 0.033053 O\n0.067179 0.446678 0.033053 O\n0.742260 0.837816 0.618536 O\n0.669573 0.330426 0.201651 O\n0.330426 0.669573 0.701651 O\n0.545467 0.454532 0.404597 O\n0.257739 0.162183 0.118536 O\n",
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{
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"structure_string": "Al4 O6\n1.0\n2.766472 4.887231 0.000000\n-2.766472 4.887231 0.000000\n0.000000 0.000000 4.968435\nAl O\n4 6\ndirect\n0.004455 0.330399 0.931403 Al\n0.669601 0.995545 0.931403 Al\n0.330399 0.004455 0.431403 Al\n0.995545 0.669601 0.431403 Al\n0.224666 0.775334 0.491003 O\n0.100316 0.339407 0.586967 O\n0.660593 0.899684 0.586967 O\n0.339407 0.100316 0.086966 O\n0.899684 0.660593 0.086966 O\n0.775334 0.224666 0.991004 O\n",
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{
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"structure_string": "Si4 Te2 N4\n1.0\n6.693822 -0.004874 0.000000\n-2.385606 5.128013 -0.000000\n-0.000000 -0.000000 5.014249\nSi Te N\n4 2 4\ndirect\n0.605393 0.158843 0.862814 Si\n0.394606 0.553449 0.862814 Si\n0.394606 0.841157 0.362814 Si\n0.605393 0.446551 0.362814 Si\n-0.000001 0.763586 0.467545 Te\n-0.000000 0.236414 0.967545 Te\n0.525422 0.144603 0.200214 N\n0.474577 0.619180 0.200214 N\n0.474577 0.855397 0.700214 N\n0.525422 0.380820 0.700214 N\n",
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"structure_string": "Bi8 Pd8\n1.0\n5.746006 0.027554 0.000000\n-1.049671 5.649384 -0.000000\n-0.000000 -0.000000 10.837805\nBi Pd\n8 8\ndirect\n0.849429 0.394548 0.279323 Bi\n0.122359 0.122359 0.993466 Bi\n0.394549 0.849427 0.279323 Bi\n0.605452 0.150571 0.779323 Bi\n0.365491 0.365491 0.497519 Bi\n0.634509 0.634508 0.997519 Bi\n0.150572 0.605451 0.779323 Bi\n0.877642 0.877640 0.493466 Bi\n0.087325 0.087325 0.722304 Pd\n0.327652 0.327651 0.228793 Pd\n0.623676 0.132698 0.055636 Pd\n0.672349 0.672347 0.728793 Pd\n0.867302 0.376323 0.555636 Pd\n0.376325 0.867301 0.555636 Pd\n0.132698 0.623675 0.055636 Pd\n0.912676 0.912674 0.222304 Pd\n",
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{
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"structure_string": "Sn8 S2 F12\n1.0\n8.611571 0.001367 -0.000001\n-4.307006 6.233856 0.000000\n-0.000001 -0.000001 8.558667\nSn S F\n8 2 12\ndirect\n0.318008 0.636701 0.867875 Sn\n0.681992 0.363300 0.367873 Sn\n0.647456 0.840555 0.333663 Sn\n0.193473 0.840637 0.333376 Sn\n0.154878 0.309583 0.426541 Sn\n0.352543 0.159446 0.833662 Sn\n0.806527 0.159364 0.833375 Sn\n0.845122 0.690417 0.926541 Sn\n0.339149 0.678356 0.564584 S\n0.660851 0.321645 0.064583 S\n0.504335 0.506904 0.822718 F\n0.998051 0.493133 0.322135 F\n0.385919 0.771182 0.212237 F\n0.495665 0.493097 0.322716 F\n0.855836 0.710786 0.398945 F\n0.729230 0.812477 0.094589 F\n0.270770 0.187525 0.594590 F\n0.144165 0.289214 0.898943 F\n0.083442 0.812097 0.094244 F\n0.614081 0.228820 0.712236 F\n0.916558 0.187905 0.594244 F\n0.001950 0.506869 0.822135 F\n",
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{
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"structure_string": "Li10 Sb2 S8\n1.0\n3.762951 6.208224 0.000000\n-3.762951 6.208224 0.000000\n0.000000 0.000000 7.811485\nLi Sb S\n10 2 8\ndirect\n0.247102 0.882133 0.307471 Li\n0.752898 0.117866 0.807471 Li\n0.841577 0.420529 0.015847 Li\n0.579470 0.158422 0.515847 Li\n0.866134 0.866134 0.215184 Li\n0.882133 0.247102 0.307471 Li\n0.158422 0.579470 0.515847 Li\n0.420529 0.841577 0.015847 Li\n0.117866 0.752898 0.807471 Li\n0.133865 0.133865 0.715184 Li\n0.336083 0.336083 0.089433 Sb\n0.663916 0.663916 0.589434 Sb\n0.499397 0.016099 0.263973 S\n0.500602 0.983900 0.763973 S\n0.016099 0.499397 0.263973 S\n0.022473 0.022473 0.026059 S\n0.977527 0.977527 0.526060 S\n0.478881 0.478881 0.710448 S\n0.521119 0.521119 0.210448 S\n0.983900 0.500602 0.763973 S\n",
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"structure_string": "Li8 Fe2 O6 F2\n1.0\n3.963512 3.589931 0.000000\n-3.963512 3.589931 0.000000\n0.000000 0.000000 6.349226\nLi Fe O F\n8 2 6 2\ndirect\n0.168469 0.841555 0.498027 Li\n0.158445 0.831531 0.998028 Li\n0.580143 0.885005 0.238155 Li\n0.114995 0.419856 0.738155 Li\n0.419856 0.114995 0.738155 Li\n0.885005 0.580143 0.238155 Li\n0.831531 0.158445 0.998028 Li\n0.841555 0.168469 0.498027 Li\n0.645392 0.645392 0.777189 Fe\n0.354607 0.354607 0.277189 Fe\n0.261746 0.678329 0.250068 O\n0.321670 0.738254 0.750068 O\n0.798864 0.798864 0.011695 O\n0.201136 0.201136 0.511695 O\n0.738254 0.321670 0.750068 O\n0.678329 0.261746 0.250068 O\n0.204170 0.204170 0.988619 F\n0.795829 0.795829 0.488619 F\n",
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{
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"created_at": "2022-09-04T14:36:34.889836Z",
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"structure_string": "Li10 Bi2 S8\n1.0\n3.805734 6.281427 0.000000\n-3.805734 6.281427 0.000000\n0.000000 0.000000 7.708822\nLi Bi S\n10 2 8\ndirect\n0.240958 0.883386 0.303680 Li\n0.759043 0.116614 0.803680 Li\n0.835089 0.426270 0.016059 Li\n0.573731 0.164911 0.516059 Li\n0.863384 0.863384 0.213661 Li\n0.883386 0.240958 0.303680 Li\n0.164911 0.573731 0.516059 Li\n0.426270 0.835089 0.016059 Li\n0.116614 0.759043 0.803680 Li\n0.136616 0.136616 0.713661 Li\n0.333460 0.333460 0.078782 Bi\n0.666540 0.666540 0.578782 Bi\n0.500855 0.005861 0.270549 S\n0.499145 0.994140 0.770549 S\n0.005861 0.500855 0.270549 S\n0.022961 0.022961 0.027563 S\n0.977040 0.977040 0.527563 S\n0.476728 0.476728 0.715116 S\n0.523272 0.523272 0.215116 S\n0.994140 0.499145 0.770549 S\n",
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"created_at": "2022-09-04T14:36:39.821851Z",
"updated_at": "2022-09-04T14:36:39.821876Z",
"structure_string": "Si4 Se2 N4\n1.0\n6.098924 0.002013 0.000000\n-2.582602 4.981195 0.000000\n-0.000000 -0.000000 4.915848\nSi Se N\n4 2 4\ndirect\n0.624674 0.166040 0.909654 Si\n0.375325 0.541365 0.909654 Si\n0.375325 0.833959 0.409654 Si\n0.624674 0.458634 0.409654 Si\n-0.000000 0.781998 0.263513 Se\n-0.000000 0.218001 0.763513 Se\n0.555365 0.150055 0.255391 N\n0.444634 0.594689 0.255391 N\n0.444634 0.849943 0.755391 N\n0.555365 0.405310 0.755391 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Si",
"Se",
"N"
],
"chemical_system": "N-Se-Si",
"density": 3.627369030560424,
"density_atomic": 0.06694844229421487,
"volume": 149.36867322548767,
"volume_molar": 8.9951917529833,
"formula_full": "Si4 Se2 N4",
"formula_reduced": "Si2SeN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.6546894133333336,
"spacegroup": 36
}
]
}