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{
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{
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{
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{
"id": "mp-1207653",
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"structure_string": "Yb6 Cu22 Si8\n1.0\n-4.161873 -7.208576 0.000000\n-4.161873 7.208576 0.000000\n0.000000 0.000000 -8.637000\nYb Cu Si\n6 22 8\ndirect\n0.801979 0.198020 0.750000 Yb\n0.198020 0.801979 0.250000 Yb\n0.396041 0.198020 0.750000 Yb\n0.603959 0.801979 0.250000 Yb\n0.801979 0.603959 0.750000 Yb\n0.198020 0.396041 0.250000 Yb\n0.850093 0.149907 0.409118 Cu\n0.149907 0.850093 0.590882 Cu\n0.299813 0.149907 0.409118 Cu\n0.149907 0.850093 0.909118 Cu\n0.700187 0.850093 0.590882 Cu\n0.850093 0.149907 0.090882 Cu\n0.850093 0.700187 0.409118 Cu\n0.700187 0.850093 0.909118 Cu\n0.149907 0.299813 0.590882 Cu\n0.299813 0.149907 0.090882 Cu\n0.149907 0.299813 0.909118 Cu\n0.850093 0.700187 0.090882 Cu\n0.436396 0.563604 0.750000 Cu\n0.563604 0.436396 0.250000 Cu\n0.127208 0.563604 0.750000 Cu\n0.872792 0.436396 0.250000 Cu\n0.436396 0.872792 0.750000 Cu\n0.563604 0.127208 0.250000 Cu\n0.666667 0.333333 0.009770 Cu\n0.333333 0.666667 0.990230 Cu\n0.333333 0.666667 0.509770 Cu\n0.666667 0.333333 0.490230 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.750000 Si\n0.000000 0.000000 0.250000 Si\n",
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{
"id": "mp-1214988",
"created_at": "2022-09-04T14:39:24.825850Z",
"structure_string": "Ag2 Mo12 Cl26\n1.0\n9.105344 0.000000 0.000000\n-3.806234 8.378461 0.000000\n-3.047556 -3.064493 13.508853\nAg Mo Cl\n2 12 26\ndirect\n0.017996 0.252513 0.772634 Ag\n0.982004 0.747487 0.227366 Ag\n0.314268 0.381936 0.542578 Mo\n0.685732 0.618064 0.457422 Mo\n0.363111 0.544539 0.401440 Mo\n0.636889 0.455461 0.598560 Mo\n0.702496 0.002909 0.064171 Mo\n0.297504 0.997091 0.935829 Mo\n0.604901 0.227525 0.025566 Mo\n0.395099 0.772475 0.974434 Mo\n0.455966 0.310265 0.413075 Mo\n0.544034 0.689735 0.586925 Mo\n0.447331 0.010153 0.119783 Mo\n0.552669 0.989847 0.880217 Mo\n0.067074 0.222914 0.597225 Cl\n0.932926 0.777086 0.402775 Cl\n0.236967 0.611249 0.528539 Cl\n0.763033 0.388751 0.471461 Cl\n0.745770 0.526961 0.066214 Cl\n0.254230 0.473039 0.933786 Cl\n0.160539 0.788613 0.028959 Cl\n0.839461 0.211387 0.971041 Cl\n0.412376 0.166861 0.551322 Cl\n0.587624 0.833139 0.448678 Cl\n0.508066 0.476202 0.286107 Cl\n0.491934 0.523798 0.713893 Cl\n0.354069 0.216257 0.074152 Cl\n0.645931 0.783743 0.925848 Cl\n0.541456 0.796531 0.149805 Cl\n0.458544 0.203469 0.850195 Cl\n0.389850 0.047227 0.290724 Cl\n0.610150 0.952773 0.709276 Cl\n0.741365 0.226694 0.197312 Cl\n0.258635 0.773306 0.802688 Cl\n0.964226 0.994462 0.146984 Cl\n0.035774 0.005538 0.853016 Cl\n0.154306 0.251595 0.367433 Cl\n0.845694 0.748405 0.632567 Cl\n0.179976 0.591081 0.266237 Cl\n0.820024 0.408919 0.733763 Cl\n",
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{
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"structure_string": "Zn6 In2\n1.0\n2.566019 -6.513539 0.000000\n2.566019 6.513539 0.000000\n0.000000 0.000000 4.531840\nZn In\n6 2\ndirect\n0.884601 0.115399 0.750000 Zn\n0.328921 0.184522 0.750000 Zn\n0.815478 0.671079 0.750000 Zn\n0.115399 0.884601 0.250000 Zn\n0.671079 0.815478 0.250000 Zn\n0.184522 0.328921 0.250000 Zn\n0.705324 0.294676 0.250000 In\n0.294676 0.705324 0.750000 In\n",
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"id": "mp-1228018",
"created_at": "2022-09-04T14:39:29.802567Z",
"structure_string": "Ba3 V2 Ni6 As4 O24\n1.0\n5.044640 0.000031 0.000110\n-2.522140 1.456148 7.876860\n2.522238 -13.106165 0.000186\nBa V Ni As O\n3 2 6 4 24\ndirect\n0.000220 0.000565 0.000116 Ba\n0.333505 0.000266 0.333704 Ba\n0.666833 0.000442 0.666322 Ba\n0.235255 0.279404 0.808897 V\n0.568575 0.279359 0.142073 V\n0.106365 0.491997 0.277043 Ni\n0.442129 0.492119 0.610056 Ni\n0.774094 0.491793 0.943553 Ni\n0.890840 0.506807 0.722759 Ni\n0.225145 0.506585 0.056299 Ni\n0.559777 0.507116 0.389877 Ni\n0.097933 0.720146 0.524494 As\n0.431018 0.719818 0.857737 As\n0.764335 0.719861 0.191067 As\n0.902207 0.280031 0.475580 As\n0.193170 0.934743 0.548508 O\n0.526540 0.934782 0.881684 O\n0.859945 0.934658 0.214697 O\n0.806867 0.065556 0.451768 O\n0.139511 0.063922 0.784934 O\n0.472887 0.063896 0.118131 O\n0.842215 0.653628 0.624984 O\n0.175399 0.653631 0.958312 O\n0.508511 0.653359 0.291679 O\n0.967435 0.653661 0.405748 O\n0.300289 0.653414 0.738988 O\n0.633808 0.653512 0.072339 O\n0.395450 0.653392 0.520474 O\n0.728861 0.653668 0.853873 O\n0.062177 0.653554 0.187128 O\n0.158414 0.346581 0.375070 O\n0.494244 0.347459 0.706998 O\n0.827986 0.347361 0.040313 O\n0.033813 0.346600 0.594215 O\n0.367992 0.347380 0.929241 O\n0.700527 0.347448 0.262620 O\n0.604368 0.346630 0.479672 O\n0.934134 0.347452 0.812623 O\n0.267223 0.347403 0.146425 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Ba",
"V",
"Ni",
"As",
"O"
],
"chemical_system": "As-Ba-Ni-O-V",
"density": 4.941200041076007,
"density_atomic": 0.0748861186654024,
"volume": 520.7907779845734,
"volume_molar": 8.041731721879513,
"formula_full": "Ba3 V2 Ni6 As4 O24",
"formula_reduced": "Ba3V2Ni6(AsO6)4",
"formula_anonymous": "A2B3C4D6E24",
"energy": -276.29674476,
"energy_per_atom": -7.084531916923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.16274476,
"band_gap": 3.1805000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0003657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.447000Z",
"spacegroup": 1
}
]
}