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{
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{
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"structure_string": "Li8 B4 Pd12\n1.0\n6.810537 -0.000000 -0.000000\n0.000000 6.810537 -0.000000\n0.000000 0.000000 6.810537\nLi B Pd\n8 4 12\ndirect\n0.303766 0.303766 0.303766 Li\n0.053765 0.446235 0.553766 Li\n0.553766 0.053765 0.446235 Li\n0.446235 0.553766 0.053765 Li\n0.196235 0.696235 0.803766 Li\n0.946235 0.946235 0.946235 Li\n0.803766 0.196235 0.696235 Li\n0.696235 0.803766 0.196235 Li\n0.625000 0.625000 0.625000 B\n0.125000 0.875000 0.375000 B\n0.875000 0.375000 0.125000 B\n0.375000 0.125000 0.875000 B\n0.125000 0.306750 0.943251 Pd\n0.193251 0.056750 0.625000 Pd\n0.443251 0.375000 0.693251 Pd\n0.056750 0.625000 0.193251 Pd\n0.943251 0.125000 0.306750 Pd\n0.306750 0.943251 0.125000 Pd\n0.693251 0.443251 0.375000 Pd\n0.556750 0.875000 0.806750 Pd\n0.625000 0.193251 0.056750 Pd\n0.375000 0.693251 0.443251 Pd\n0.875000 0.806750 0.556750 Pd\n0.806750 0.556750 0.875000 Pd\n",
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{
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"structure_string": "Te16 Br8\n1.0\n4.072109 0.000000 0.000000\n0.000000 13.244843 0.000000\n0.000000 0.000000 15.020594\nTe Br\n16 8\ndirect\n0.750000 0.057716 0.707703 Te\n0.250000 0.236082 0.925900 Te\n0.750000 0.763918 0.074100 Te\n0.750000 0.736082 0.574100 Te\n0.250000 0.263918 0.425900 Te\n0.250000 0.917175 0.087146 Te\n0.250000 0.582825 0.587146 Te\n0.750000 0.417175 0.412854 Te\n0.750000 0.082825 0.912853 Te\n0.750000 0.706196 0.819295 Te\n0.750000 0.793803 0.319295 Te\n0.250000 0.206196 0.680705 Te\n0.750000 0.442284 0.207704 Te\n0.250000 0.557716 0.792296 Te\n0.250000 0.942284 0.292296 Te\n0.250000 0.293804 0.180705 Te\n0.250000 0.601740 0.056238 Br\n0.750000 0.122732 0.164703 Br\n0.250000 0.877268 0.835297 Br\n0.250000 0.622732 0.335297 Br\n0.750000 0.377268 0.664702 Br\n0.750000 0.101740 0.443762 Br\n0.250000 0.898260 0.556238 Br\n0.750000 0.398260 0.943762 Br\n",
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{
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"updated_at": "2022-09-04T14:37:49.136567Z",
"structure_string": "Dy4 Se4 Cl4 O12\n1.0\n6.965149 0.000000 0.000000\n-0.000000 7.124381 0.000000\n0.000000 0.000000 8.871151\nDy Se Cl O\n4 4 4 12\ndirect\n0.750000 0.395641 0.039319 Dy\n0.750000 0.895641 0.460681 Dy\n0.250000 0.604358 0.960681 Dy\n0.250000 0.104359 0.539319 Dy\n0.750000 0.300334 0.632176 Se\n0.250000 0.699666 0.367824 Se\n0.750000 0.800334 0.867824 Se\n0.250000 0.199666 0.132176 Se\n0.250000 0.949828 0.820321 Cl\n0.750000 0.550172 0.320321 Cl\n0.250000 0.449828 0.679679 Cl\n0.750000 0.050172 0.179679 Cl\n0.750000 0.249438 0.819208 O\n0.927742 0.647731 0.935055 O\n0.572258 0.647731 0.935055 O\n0.750000 0.749438 0.680792 O\n0.072258 0.352269 0.064945 O\n0.072258 0.852269 0.435055 O\n0.250000 0.750562 0.180792 O\n0.927742 0.147731 0.564945 O\n0.250000 0.250562 0.319208 O\n0.427742 0.352269 0.064945 O\n0.572258 0.147731 0.564945 O\n0.427742 0.852269 0.435055 O\n",
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"structure_string": "Li4 Ni2 P4 O14\n1.0\n5.103803 -0.008670 0.028779\n0.548839 6.094091 -0.079011\n0.477686 2.770164 8.092195\nLi Ni P O\n4 2 4 14\ndirect\n0.796772 0.208527 0.460075 Li\n0.700400 0.058192 0.842220 Li\n0.299601 0.941807 0.157781 Li\n0.203228 0.791472 0.539926 Li\n0.755492 0.564819 0.732695 Ni\n0.244509 0.435180 0.267306 Ni\n0.789259 0.210185 0.125886 P\n0.715235 0.741291 0.351543 P\n0.284765 0.258708 0.648458 P\n0.210742 0.789813 0.874115 P\n0.270954 0.704669 0.055918 O\n0.205773 0.155147 0.517673 O\n0.255753 0.066204 0.832693 O\n0.418318 0.703544 0.362521 O\n0.403014 0.711713 0.757465 O\n0.596987 0.288286 0.242536 O\n0.894179 0.536695 0.341666 O\n0.744248 0.933795 0.167308 O\n0.794227 0.844851 0.482328 O\n0.729047 0.295330 0.944082 O\n0.105822 0.463303 0.658335 O\n0.921891 0.787127 0.833498 O\n0.581683 0.296455 0.637479 O\n0.078110 0.212872 0.166503 O\n",
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{
"id": "jvasp-57334",
"created_at": "2022-09-04T14:37:39.859074Z",
"updated_at": "2022-09-04T14:37:39.859106Z",
"structure_string": "Na2 Al2 Mo4 O16\n1.0\n5.300361 0.000000 0.000000\n-2.650181 4.848842 -0.018852\n0.000000 -0.048472 13.203928\nNa Al Mo O\n2 2 4 16\ndirect\n0.921382 0.000000 0.750000 Na\n0.078618 0.000000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.637989 0.344560 0.621956 Mo\n0.362011 0.655440 0.378044 Mo\n0.706571 0.344560 0.121956 Mo\n0.293429 0.655440 0.878044 Mo\n0.250777 0.144196 0.613866 O\n0.609292 0.815664 0.953175 O\n0.929151 0.692354 0.080152 O\n0.252222 0.658656 0.254610 O\n0.236796 0.307645 0.419848 O\n0.406434 0.658656 0.754610 O\n0.749223 0.855804 0.386135 O\n0.070849 0.307646 0.919848 O\n0.106581 0.855804 0.886135 O\n0.206372 0.815663 0.453174 O\n0.893419 0.144196 0.113866 O\n0.390708 0.184336 0.046826 O\n0.793628 0.184337 0.546826 O\n0.747778 0.341344 0.745390 O\n0.593566 0.341344 0.245390 O\n0.763203 0.692355 0.580152 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-Na-O",
"density": 3.6195967039404375,
"density_atomic": 0.07072465054124558,
"volume": 339.344200591045,
"volume_molar": 8.514910591870619,
"formula_full": "Na2 Al2 Mo4 O16",
"formula_reduced": "NaAl(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.076125133333333,
"spacegroup": 15
}
]
}