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{
"id": "mp-726386",
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"structure_string": "K5 Na1 V2 Mo6 O30\n1.0\n-0.449682 0.000000 -9.215933\n-6.092984 -6.412005 -4.891702\n-6.092984 6.412005 -4.891702\nK Na V Mo O\n5 1 2 6 30\ndirect\n0.000000 0.500000 0.500000 K\n0.655728 0.997415 0.605656 K\n0.655728 0.605656 0.997415 K\n0.344272 0.002585 0.394344 K\n0.344272 0.394344 0.002585 K\n0.500000 0.000000 0.000000 Na\n0.749110 0.119591 0.119591 V\n0.250890 0.880409 0.880409 V\n0.091410 0.892340 0.239220 Mo\n0.091410 0.239220 0.892340 Mo\n0.908590 0.107660 0.760780 Mo\n0.908590 0.760780 0.107660 Mo\n0.900184 0.275698 0.275698 Mo\n0.099816 0.724302 0.724302 Mo\n0.038689 0.772296 0.384788 O\n0.038689 0.384788 0.772296 O\n0.961311 0.227704 0.615212 O\n0.961311 0.615212 0.227704 O\n0.312865 0.870316 0.197128 O\n0.312865 0.197128 0.870316 O\n0.687135 0.129684 0.802872 O\n0.687135 0.802872 0.129684 O\n0.913457 0.085087 0.371437 O\n0.913457 0.371437 0.085087 O\n0.086543 0.914913 0.628563 O\n0.086543 0.628563 0.914913 O\n0.812093 0.943419 0.236759 O\n0.812093 0.236759 0.943419 O\n0.187907 0.056581 0.763241 O\n0.187907 0.763241 0.056581 O\n0.060541 0.059168 0.059168 O\n0.939459 0.940832 0.940832 O\n0.739247 0.422639 0.422639 O\n0.260753 0.577361 0.577361 O\n0.132801 0.231917 0.231917 O\n0.867199 0.768083 0.768083 O\n0.677137 0.257915 0.257915 O\n0.322863 0.742085 0.742085 O\n0.544331 0.144443 0.144443 O\n0.455669 0.855557 0.855557 O\n0.429718 0.235425 0.469988 O\n0.429718 0.469988 0.235425 O\n0.570282 0.764575 0.530012 O\n0.570282 0.530012 0.764575 O\n",
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{
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"structure_string": "Na6 P4 Pb3 S16\n1.0\n6.042199 -9.825003 0.000000\n6.042199 9.825003 0.000000\n-9.933888 0.000000 5.861461\nNa P Pb S\n6 4 3 16\ndirect\n0.398119 0.849506 0.655135 Na\n0.849506 0.398119 0.655135 Na\n0.655134 0.849506 0.398119 Na\n0.398119 0.655135 0.849506 Na\n0.655134 0.398119 0.849506 Na\n0.849506 0.655135 0.398119 Na\n0.234673 0.234673 0.760852 P\n0.234673 0.760852 0.234673 P\n0.760852 0.234673 0.234673 P\n0.419135 0.419135 0.419135 P\n0.011780 0.011780 0.277665 Pb\n0.277665 0.011780 0.011780 Pb\n0.011780 0.277665 0.011780 Pb\n0.033675 0.204597 0.571248 S\n0.640483 0.467461 0.467461 S\n0.571248 0.033675 0.204597 S\n0.089736 0.089736 0.089736 S\n0.467461 0.467461 0.640483 S\n0.569676 0.061631 0.569676 S\n0.103871 0.103871 0.806865 S\n0.569676 0.569676 0.061631 S\n0.061631 0.569676 0.569676 S\n0.204597 0.033675 0.571248 S\n0.467461 0.640483 0.467461 S\n0.571248 0.204597 0.033675 S\n0.033675 0.571248 0.204597 S\n0.204597 0.571248 0.033675 S\n0.103871 0.806865 0.103871 S\n0.806865 0.103871 0.103871 S\n",
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"formula_full": "Na6 P4 Pb3 S16",
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{
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{
"id": "mp-9570",
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"structure_string": "Ca1 Cd2 P2\n1.0\n2.160620 -3.742304 0.000000\n2.160620 3.742304 0.000000\n0.000000 0.000000 7.072276\nCa Cd P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.638674 Cd\n0.666667 0.333333 0.361326 Cd\n0.666667 0.333333 0.760945 P\n0.333333 0.666667 0.239055 P\n",
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{
"id": "mp-756151",
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"structure_string": "Li4 Cr5 W1 O12\n1.0\n4.577169 2.605284 0.000000\n-4.577169 2.605284 0.000000\n0.000000 1.060910 10.305220\nLi Cr W O\n4 5 1 12\ndirect\n0.876688 0.539720 0.290773 Li\n0.460280 0.123312 0.709227 Li\n0.539720 0.876688 0.290773 Li\n0.123312 0.460280 0.709227 Li\n0.836448 0.163552 0.500000 Cr\n0.666733 0.333267 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.333267 0.666733 0.000000 Cr\n0.163552 0.836448 0.500000 Cr\n0.000000 0.000000 0.000000 W\n0.015238 0.353202 0.899790 O\n0.646798 0.984762 0.100210 O\n0.812016 0.466917 0.603670 O\n0.533083 0.187984 0.396330 O\n0.843903 0.843903 0.395431 O\n0.695701 0.695701 0.905060 O\n0.304299 0.304299 0.094940 O\n0.156097 0.156097 0.604569 O\n0.466917 0.812016 0.603670 O\n0.187984 0.533083 0.396330 O\n0.353202 0.015238 0.899790 O\n0.984762 0.646798 0.100210 O\n",
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"elements": [
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{
"id": "mp-754238",
"created_at": "2022-09-04T14:48:00.760348Z",
"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": "K2 Nd1 Ag1 Cl6\n1.0\n0.000000 5.454359 5.454359\n5.454359 0.000000 5.454359\n5.454359 5.454359 0.000000\nK Nd Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.749516 0.250484 0.250484 Cl\n0.250484 0.250484 0.749516 Cl\n0.250484 0.749516 0.749516 Cl\n0.250484 0.749516 0.250484 Cl\n0.749516 0.250484 0.749516 Cl\n0.749516 0.749516 0.250484 Cl\n",
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{
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{
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{
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"structure_string": "Bi1 I3\n1.0\n0.000000 4.066130 4.066130\n4.066130 0.000000 4.066130\n4.066130 4.066130 0.000000\nBi I\n1 3\ndirect\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 I\n0.750000 0.750000 0.750000 I\n0.250000 0.250000 0.250000 I\n",
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -33.83325362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050091,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.626000Z",
"spacegroup": 139
},
{
"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
}
]
}