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{
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{
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{
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{
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"structure_string": "Li2 Cu1 Bi1 O4\n1.0\n-2.175291 2.175291 4.671839\n2.175291 -2.175291 4.671839\n2.175291 2.175291 -4.671839\nLi Cu Bi O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.997937 0.497937 0.500000 O\n0.238312 0.238312 0.000000 O\n0.761688 0.761688 0.000000 O\n0.502063 0.002063 0.500000 O\n",
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{
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"structure_string": "Ce18 C18 Cl11\n1.0\n6.653262 0.000000 0.000000\n-1.873386 -7.380539 0.000000\n-3.042434 0.485449 -18.491588\nCe C Cl\n18 18 11\ndirect\n0.908768 0.853165 0.060461 Ce\n0.091232 0.146835 0.939539 Ce\n0.129096 0.813880 0.490368 Ce\n0.870904 0.186120 0.509632 Ce\n0.569978 0.879063 0.386131 Ce\n0.430022 0.120937 0.613869 Ce\n0.308546 0.248182 0.400392 Ce\n0.691454 0.751818 0.599608 Ce\n0.001753 0.942928 0.273345 Ce\n0.998247 0.057072 0.726655 Ce\n0.632752 0.221038 0.045493 Ce\n0.367248 0.778962 0.954507 Ce\n0.451380 0.933034 0.173222 Ce\n0.548620 0.066966 0.826778 Ce\n0.174086 0.301459 0.153949 Ce\n0.825914 0.698541 0.846051 Ce\n0.740861 0.311855 0.290884 Ce\n0.259139 0.688145 0.709116 Ce\n0.461719 0.065724 0.479285 C\n0.538281 0.934276 0.520715 C\n0.256862 0.107260 0.076379 C\n0.743138 0.892740 0.923621 C\n0.412391 0.057904 0.303253 C\n0.587609 0.942096 0.696747 C\n0.707546 0.028757 0.965192 C\n0.292454 0.971243 0.034808 C\n0.900832 0.131730 0.370293 C\n0.099168 0.868270 0.629707 C\n0.806440 0.165560 0.193186 C\n0.193560 0.834440 0.806814 C\n0.978223 0.001695 0.411793 C\n0.021777 0.998305 0.588207 C\n0.833708 0.044442 0.143118 C\n0.166292 0.955558 0.856882 C\n0.335578 0.171032 0.252596 C\n0.664422 0.828968 0.747404 C\n0.061198 0.654563 0.181744 Cl\n0.938802 0.345437 0.818256 Cl\n0.521423 0.591551 0.087194 Cl\n0.478577 0.408449 0.912806 Cl\n0.156288 0.608464 0.361573 Cl\n0.843712 0.391536 0.638427 Cl\n0.000000 0.500000 0.000000 Cl\n0.603472 0.660346 0.267100 Cl\n0.396528 0.339654 0.732900 Cl\n0.717468 0.539079 0.454490 Cl\n0.282532 0.460921 0.545510 Cl\n",
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"id": "mp-532526",
"created_at": "2022-09-04T14:48:00.909243Z",
"structure_string": "Li24 Pd12 O36\n1.0\n5.195637 0.000000 0.000000\n0.942961 5.114518 0.000000\n1.518579 1.760926 25.829549\nLi Pd O\n24 12 36\ndirect\n0.515633 0.132898 0.940378 Li\n0.501877 0.329259 0.838576 Li\n0.999806 0.663138 0.668441 Li\n0.731925 0.774843 0.867206 Li\n0.738269 0.547002 0.971753 Li\n0.279644 0.691518 0.914423 Li\n0.499239 0.997640 0.501457 Li\n0.241952 0.101040 0.698914 Li\n0.256552 0.882581 0.811667 Li\n0.746555 0.006634 0.753883 Li\n0.497479 0.448192 0.274178 Li\n0.740269 0.429935 0.531699 Li\n0.747226 0.208912 0.643547 Li\n0.249873 0.336126 0.588268 Li\n0.979336 0.772977 0.110702 Li\n0.272370 0.783139 0.355189 Li\n0.256266 0.549450 0.477293 Li\n0.729214 0.662195 0.420311 Li\n0.743089 0.105727 0.185842 Li\n0.744580 0.903211 0.296982 Li\n0.259131 0.019555 0.242660 Li\n0.742624 0.303985 0.081743 Li\n0.262712 0.207437 0.135784 Li\n0.499663 0.903170 0.055710 Li\n0.502036 0.558721 0.722050 Pd\n0.004314 0.449888 0.778009 Pd\n0.000089 0.886992 0.555671 Pd\n0.501218 0.777970 0.611072 Pd\n0.500239 0.222057 0.388640 Pd\n0.000212 0.106881 0.445361 Pd\n0.999358 0.337687 0.331931 Pd\n0.995145 0.557373 0.221113 Pd\n0.492661 0.666763 0.163981 Pd\n0.005752 0.231744 0.889040 Pd\n0.998019 0.002848 0.000833 Pd\n0.257185 0.448559 0.029184 Pd\n0.112392 0.321389 0.962990 O\n0.644373 0.449179 0.902687 O\n0.113187 0.548601 0.846353 O\n0.636856 0.663519 0.787451 O\n0.135250 0.760971 0.737876 O\n0.611383 0.876557 0.679180 O\n0.133381 0.991536 0.621503 O\n0.634746 0.090853 0.571243 O\n0.110158 0.204263 0.513058 O\n0.631893 0.321712 0.456199 O\n0.896503 0.913624 0.930377 O\n0.354187 0.769809 0.990727 O\n0.632938 0.535038 0.349270 O\n0.124689 0.423604 0.402810 O\n0.105491 0.652620 0.292060 O\n0.367733 0.014064 0.875915 O\n0.373906 0.251133 0.761626 O\n0.895794 0.139053 0.820746 O\n0.623489 0.771837 0.231676 O\n0.124507 0.863369 0.180833 O\n0.612442 0.972592 0.125700 O\n0.869239 0.340070 0.710845 O\n0.869907 0.579183 0.594959 O\n0.388959 0.464655 0.652098 O\n0.119070 0.127590 0.066346 O\n0.616418 0.204890 0.012320 O\n0.367621 0.670491 0.543906 O\n0.366424 0.908227 0.428124 O\n0.890379 0.792335 0.485424 O\n0.875901 0.019501 0.375170 O\n0.888217 0.240094 0.264636 O\n0.368882 0.123997 0.321384 O\n0.357514 0.351409 0.206986 O\n0.392633 0.506376 0.099403 O\n0.860767 0.452420 0.155889 O\n0.901258 0.675394 0.038739 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Li",
"Pd",
"O"
],
"chemical_system": "Li-O-Pd",
"density": 4.886013246854296,
"density_atomic": 0.1048991963335145,
"volume": 686.3732279805517,
"volume_molar": 5.740883601103407,
"formula_full": "Li24 Pd12 O36",
"formula_reduced": "Li2PdO3",
"formula_anonymous": "AB2C3",
"energy": -401.20635909,
"energy_per_atom": -5.572310542916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.47435909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1917321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.190000Z",
"spacegroup": 1
},
{
"id": "mp-1183551",
"created_at": "2022-09-04T14:48:02.519953Z",
"structure_string": "Ca1 Y1 Pd2\n1.0\n0.000000 3.520541 3.520541\n3.520541 0.000000 3.520541\n3.520541 3.520541 0.000000\nCa Y Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Y",
"Pd"
],
"chemical_system": "Ca-Pd-Y",
"density": 6.504190366479428,
"density_atomic": 0.04583547921575527,
"volume": 87.26864142013942,
"volume_molar": 13.138601064151148,
"formula_full": "Ca1 Y1 Pd2",
"formula_reduced": "CaYPd2",
"formula_anonymous": "ABC2",
"energy": -21.97049771,
"energy_per_atom": -5.4926244275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.97049771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.932000Z",
"spacegroup": 225
}
]
}