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{
"id": "mp-569939",
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"structure_string": "Ag2 Bi4 Se6 Cl2\n1.0\n4.149315 0.000000 0.000000\n0.000000 8.150123 0.000000\n0.000000 2.773238 10.965373\nAg Bi Se Cl\n2 4 6 2\ndirect\n0.750000 0.047113 0.587058 Ag\n0.250000 0.952887 0.412942 Ag\n0.250000 0.809003 0.934253 Bi\n0.750000 0.190997 0.065747 Bi\n0.750000 0.532653 0.656275 Bi\n0.250000 0.467347 0.343725 Bi\n0.250000 0.795912 0.665503 Se\n0.250000 0.955560 0.150138 Se\n0.250000 0.309768 0.587890 Se\n0.750000 0.690232 0.412110 Se\n0.750000 0.204088 0.334497 Se\n0.750000 0.044440 0.849862 Se\n0.250000 0.403361 0.902062 Cl\n0.750000 0.596639 0.097938 Cl\n",
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{
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"structure_string": "Ag2 Bi4 S6 Cl2\n1.0\n4.028463 0.000000 0.000000\n0.000000 7.851242 0.000000\n0.000000 2.433136 10.639980\nAg Bi S Cl\n2 4 6 2\ndirect\n0.250000 0.941144 0.406310 Ag\n0.750000 0.058856 0.593690 Ag\n0.250000 0.459176 0.345894 Bi\n0.750000 0.540824 0.654106 Bi\n0.750000 0.187004 0.072887 Bi\n0.250000 0.812996 0.927113 Bi\n0.250000 0.959508 0.145835 S\n0.750000 0.682247 0.413590 S\n0.250000 0.317753 0.586410 S\n0.750000 0.040492 0.854165 S\n0.750000 0.199953 0.338190 S\n0.250000 0.800047 0.661810 S\n0.250000 0.404303 0.897944 Cl\n0.750000 0.595697 0.102056 Cl\n",
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},
{
"id": "mp-558796",
"created_at": "2022-09-04T14:41:56.700204Z",
"structure_string": "Ag1 Bi6 S9\n1.0\n2.046519 6.888481 0.000000\n-2.046519 6.888481 0.000000\n0.000000 2.413466 14.883358\nAg Bi S\n1 6 9\ndirect\n0.500000 0.500000 0.500000 Ag\n0.852995 0.852995 0.064220 Bi\n0.558745 0.558745 0.190352 Bi\n0.147005 0.147005 0.935780 Bi\n0.749861 0.749861 0.617321 Bi\n0.250139 0.250139 0.382679 Bi\n0.441255 0.441255 0.809648 Bi\n0.208680 0.208680 0.114573 S\n0.614782 0.614782 0.352683 S\n0.921475 0.921475 0.226015 S\n0.385218 0.385218 0.647317 S\n0.791320 0.791320 0.885427 S\n0.856562 0.856562 0.457727 S\n0.078525 0.078525 0.773985 S\n0.500000 0.500000 0.000000 S\n0.143438 0.143438 0.542273 S\n",
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},
{
"id": "mp-28965",
"created_at": "2022-09-04T14:42:42.584483Z",
"structure_string": "Ag1 Bi2 F12\n1.0\n-5.416455 0.000000 0.000000\n2.451757 5.199716 0.000000\n-0.217598 -2.364483 -8.914669\nAg Bi F\n1 2 12\ndirect\n0.500000 0.500000 0.500000 Ag\n0.275034 0.017531 0.772896 Bi\n0.724966 0.982469 0.227104 Bi\n0.768667 0.759228 0.372581 F\n0.231333 0.240772 0.627419 F\n0.319481 0.752376 0.222470 F\n0.316883 0.763085 0.876339 F\n0.683117 0.236915 0.123661 F\n0.864317 0.786818 0.708354 F\n0.135683 0.213182 0.291646 F\n0.314206 0.766984 0.566626 F\n0.685794 0.233016 0.433374 F\n0.200803 0.250511 0.952166 F\n0.799197 0.749489 0.047834 F\n0.680519 0.247624 0.777530 F\n",
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{
"id": "mp-1215142",
"created_at": "2022-09-04T14:39:06.314981Z",
"structure_string": "Ag4 B4 H4 C48 N36 F72\n1.0\n8.558653 0.000000 0.000000\n0.000000 13.752196 0.000000\n0.000000 0.000000 18.983718\nAg B H C N F\n4 4 4 48 36 72\ndirect\n0.451131 0.137100 0.284748 Ag\n0.048869 0.862900 0.784748 Ag\n0.548869 0.637100 0.215252 Ag\n0.951131 0.362900 0.715252 Ag\n0.698216 0.462921 0.100167 B\n0.801784 0.537079 0.600167 B\n0.301784 0.962921 0.399833 B\n0.198216 0.037079 0.899833 B\n0.748515 0.405321 0.059050 H\n0.751485 0.594679 0.559050 H\n0.251485 0.905321 0.440950 H\n0.248515 0.094679 0.940950 H\n0.593738 0.232821 0.108273 C\n0.906262 0.767179 0.608273 C\n0.406262 0.732821 0.391727 C\n0.093738 0.267179 0.891727 C\n0.198488 0.277692 0.548840 C\n0.301512 0.722308 0.048840 C\n0.801512 0.777692 0.951160 C\n0.698488 0.222308 0.451160 C\n0.392490 0.396187 0.321363 C\n0.107510 0.603813 0.821363 C\n0.607510 0.896187 0.178637 C\n0.892490 0.103813 0.678637 C\n0.481184 0.378391 0.254032 C\n0.018816 0.621609 0.754032 C\n0.518816 0.878391 0.245968 C\n0.981184 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{
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{
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"id": "mp-1194697",
"created_at": "2022-09-04T14:39:33.093036Z",
"structure_string": "Ag8 B40 H48 N16 Cl40\n1.0\n15.084616 0.000000 0.000000\n0.000000 12.532203 0.000000\n0.000000 0.000000 14.014372\nAg B H N Cl\n8 40 48 16 40\ndirect\n0.705897 0.101654 0.936559 Ag\n0.794103 0.398346 0.436559 Ag\n0.205897 0.398346 0.063441 Ag\n0.294103 0.101654 0.563441 Ag\n0.294103 0.898346 0.063441 Ag\n0.205897 0.601654 0.563441 Ag\n0.794103 0.601654 0.936559 Ag\n0.705897 0.898346 0.436559 Ag\n0.387035 0.259161 0.300438 B\n0.112965 0.240839 0.800438 B\n0.887035 0.240839 0.699562 B\n0.612965 0.259161 0.199562 B\n0.612965 0.740839 0.699562 B\n0.887035 0.759161 0.199562 B\n0.112965 0.759161 0.300438 B\n0.387035 0.740839 0.800438 B\n0.484012 0.297455 0.350483 B\n0.015988 0.202545 0.850483 B\n0.984012 0.202545 0.649517 B\n0.515988 0.297455 0.149517 B\n0.515988 0.702545 0.649517 B\n0.984012 0.797455 0.149517 B\n0.015988 0.797455 0.350483 B\n0.484012 0.702545 0.850483 B\n0.577584 0.219111 0.308457 B\n0.922416 0.280889 0.808457 B\n0.077584 0.280889 0.691543 B\n0.422416 0.219111 0.191543 B\n0.422416 0.780889 0.691543 B\n0.077584 0.719111 0.191543 B\n0.922416 0.719111 0.308457 B\n0.577584 0.780889 0.808457 B\n0.559243 0.355316 0.261676 B\n0.940757 0.144684 0.761676 B\n0.059243 0.144684 0.738324 B\n0.440757 0.355316 0.238324 B\n0.440757 0.644684 0.738324 B\n0.059243 0.855316 0.238324 B\n0.940757 0.855316 0.261676 B\n0.559243 0.644684 0.761676 B\n0.465542 0.162270 0.303261 B\n0.034458 0.337730 0.803261 B\n0.965542 0.337730 0.696739 B\n0.534458 0.162270 0.196739 B\n0.534458 0.837730 0.696739 B\n0.965542 0.662270 0.196739 B\n0.034458 0.662270 0.303261 B\n0.465542 0.837730 0.803261 B\n0.801749 0.946265 0.026535 H\n0.698251 0.553735 0.526535 H\n0.301749 0.553735 0.973465 H\n0.198251 0.946265 0.473465 H\n0.198251 0.053735 0.973465 H\n0.301749 0.446265 0.473465 H\n0.698251 0.446265 0.026535 H\n0.801749 0.053735 0.526535 H\n0.859403 0.057165 0.028841 H\n0.640597 0.442835 0.528841 H\n0.359403 0.442835 0.971159 H\n0.140597 0.057165 0.471159 H\n0.140597 0.942835 0.971159 H\n0.359403 0.557165 0.471159 H\n0.640597 0.557165 0.028841 H\n0.859403 0.942835 0.528841 H\n0.777480 0.038755 0.105092 H\n0.722520 0.461245 0.605092 H\n0.277480 0.461245 0.894908 H\n0.222520 0.038755 0.394908 H\n0.222520 0.961245 0.894908 H\n0.277480 0.538755 0.394908 H\n0.722520 0.538755 0.105092 H\n0.777480 0.961245 0.605092 H\n0.588598 0.120220 0.791223 H\n0.911402 0.379780 0.291223 H\n0.088598 0.379780 0.208777 H\n0.411402 0.120220 0.708777 H\n0.411402 0.879780 0.208777 H\n0.088598 0.620220 0.708777 H\n0.911402 0.620220 0.791223 H\n0.588598 0.879780 0.291223 H\n0.563047 0.211484 0.872287 H\n0.936953 0.288516 0.372287 H\n0.063047 0.288516 0.127713 H\n0.436953 0.211484 0.627713 H\n0.436953 0.788516 0.127713 H\n0.063047 0.711484 0.627713 H\n0.936953 0.711484 0.872287 H\n0.563047 0.788516 0.372287 H\n0.645647 0.232831 0.796774 H\n0.854353 0.267169 0.296774 H\n0.145647 0.267169 0.203226 H\n0.354353 0.232831 0.703226 H\n0.354353 0.767169 0.203226 H\n0.145647 0.732831 0.703226 H\n0.854353 0.732831 0.796774 H\n0.645647 0.767169 0.296774 H\n0.796737 0.027038 0.035993 N\n0.703263 0.472962 0.535993 N\n0.296737 0.472962 0.964007 N\n0.203263 0.027038 0.464007 N\n0.203263 0.972962 0.964007 N\n0.296737 0.527038 0.464007 N\n0.703263 0.527038 0.035993 N\n0.796737 0.972962 0.535993 N\n0.614219 0.176203 0.836817 N\n0.885781 0.323797 0.336817 N\n0.114219 0.323797 0.163183 N\n0.385781 0.176203 0.663183 N\n0.385781 0.823797 0.163183 N\n0.114219 0.676203 0.663183 N\n0.885781 0.676203 0.836817 N\n0.614219 0.823797 0.336817 N\n0.277682 0.261441 0.349060 Cl\n0.222318 0.238559 0.849060 Cl\n0.777682 0.238559 0.650940 Cl\n0.722318 0.261441 0.150940 Cl\n0.722318 0.738559 0.650940 Cl\n0.777682 0.761441 0.150940 Cl\n0.222318 0.761441 0.349060 Cl\n0.277682 0.738559 0.849060 Cl\n0.485768 0.345999 0.471962 Cl\n0.014232 0.154001 0.971962 Cl\n0.985768 0.154001 0.528038 Cl\n0.514232 0.345999 0.028038 Cl\n0.514232 0.654001 0.528038 Cl\n0.985768 0.845999 0.028038 Cl\n0.014232 0.845999 0.471962 Cl\n0.485768 0.654001 0.971962 Cl\n0.656189 0.168701 0.393906 Cl\n0.843811 0.331299 0.893906 Cl\n0.156189 0.331299 0.606094 Cl\n0.343811 0.168701 0.106094 Cl\n0.343811 0.831299 0.606094 Cl\n0.156189 0.668701 0.106094 Cl\n0.843811 0.668701 0.393906 Cl\n0.656189 0.831299 0.893906 Cl\n0.614231 0.479872 0.287111 Cl\n0.885769 0.020128 0.787111 Cl\n0.114231 0.020128 0.712889 Cl\n0.385769 0.479872 0.212889 Cl\n0.385769 0.520128 0.712889 Cl\n0.114231 0.979872 0.212889 Cl\n0.885769 0.979872 0.287111 Cl\n0.614231 0.520128 0.787111 Cl\n0.442255 0.037589 0.362672 Cl\n0.057745 0.462411 0.862672 Cl\n0.942255 0.462411 0.637328 Cl\n0.557745 0.037589 0.137328 Cl\n0.557745 0.962411 0.637328 Cl\n0.942255 0.537589 0.137328 Cl\n0.057745 0.537589 0.362672 Cl\n0.442255 0.962411 0.862672 Cl\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Ag",
"B",
"H",
"N",
"Cl"
],
"chemical_system": "Ag-B-Cl-H-N",
"density": 1.8715554339533944,
"density_atomic": 0.05737309339968062,
"volume": 2649.325511195918,
"volume_molar": 10.496454702289983,
"formula_full": "Ag8 B40 H48 N16 Cl40",
"formula_reduced": "AgB5H6N2Cl5",
"formula_anonymous": "AB2C5D5E6",
"energy": -770.61823403,
"energy_per_atom": -5.069856802828948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -740.2822340299999,
"band_gap": 2.7748,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.300868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.123000Z",
"spacegroup": 60
}
]
}