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{
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{
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{
"id": "mp-1208303",
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"structure_string": "Tb3 Cd3 Pd3\n1.0\n3.832804 -6.638611 0.000000\n3.832804 6.638611 0.000000\n0.000000 0.000000 3.922176\nTb Cd Pd\n3 3 3\ndirect\n0.593181 0.000000 0.000000 Tb\n0.000000 0.593181 0.000000 Tb\n0.406819 0.406819 0.000000 Tb\n0.257534 0.000000 0.500000 Cd\n0.000000 0.257534 0.500000 Cd\n0.742466 0.742466 0.500000 Cd\n0.333333 0.666667 0.500000 Pd\n0.666667 0.333333 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Cr6 O8\n1.0\n2.821652 -2.974349 -4.171137\n0.505035 6.118325 -0.005992\n2.810505 -2.984840 4.171106\nCr O\n6 8\ndirect\n0.500006 0.500063 0.000037 Cr\n0.500013 0.000067 0.000062 Cr\n0.999885 0.499933 0.499995 Cr\n0.000139 0.000021 0.000093 Cr\n0.499802 0.500127 0.499972 Cr\n0.500129 0.999849 0.499716 Cr\n0.288215 0.053520 0.267222 O\n0.286254 0.553485 0.765370 O\n0.713722 0.446499 0.234754 O\n0.711842 0.946541 0.732766 O\n0.764330 0.047998 0.269283 O\n0.721188 0.451940 0.716251 O\n0.278779 0.548067 0.283728 O\n0.235695 0.951890 0.730750 O\n",
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{
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{
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"structure_string": "Al4 Ni15 Sb1\n1.0\n3.599809 0.000000 0.000000\n0.000000 3.599809 0.000000\n0.000000 0.000000 17.862576\nAl Ni Sb\n4 15 1\ndirect\n0.000000 0.000000 0.205451 Al\n0.000000 0.000000 0.400789 Al\n0.000000 0.000000 0.599211 Al\n0.000000 0.000000 0.794549 Al\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.203964 Ni\n0.500000 0.500000 0.400741 Ni\n0.500000 0.500000 0.599259 Ni\n0.500000 0.500000 0.796036 Ni\n0.500000 0.000000 0.106244 Ni\n0.500000 0.000000 0.302620 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.697380 Ni\n0.500000 0.000000 0.893756 Ni\n0.000000 0.500000 0.106244 Ni\n0.000000 0.500000 0.302620 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.697380 Ni\n0.000000 0.500000 0.893756 Ni\n0.000000 0.000000 0.000000 Sb\n",
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{
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{
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{
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{
"id": "mp-1176464",
"created_at": "2022-09-04T14:41:12.667823Z",
"structure_string": "Mn12 O10 F14\n1.0\n5.585509 0.146387 -0.075475\n0.164519 4.970392 -0.214533\n-0.321782 -0.643345 15.296814\nMn O F\n12 10 14\ndirect\n0.921569 0.011878 0.998178 Mn\n0.128323 0.513908 0.161152 Mn\n0.897885 0.008611 0.327518 Mn\n0.104309 0.511836 0.500198 Mn\n0.975564 0.972285 0.669556 Mn\n0.094572 0.500385 0.818966 Mn\n0.454369 0.974954 0.169374 Mn\n0.436016 0.482917 0.006755 Mn\n0.431553 0.502605 0.669676 Mn\n0.525249 0.006090 0.508283 Mn\n0.422552 0.468844 0.335880 Mn\n0.501065 0.000282 0.832901 Mn\n0.202416 0.755226 0.078001 O\n0.237050 0.763648 0.749114 O\n0.361446 0.279161 0.104256 O\n0.357838 0.684168 0.235617 O\n0.323396 0.726988 0.570275 O\n0.346933 0.278322 0.765851 O\n0.354530 0.282646 0.439961 O\n0.623563 0.210822 0.940623 O\n0.608242 0.216599 0.608617 O\n0.598586 0.178678 0.270505 O\n0.113991 0.256305 0.254106 F\n0.104662 0.285465 0.606593 F\n0.148995 0.744698 0.390302 F\n0.138748 0.272274 0.930492 F\n0.375558 0.719853 0.911430 F\n0.669279 0.800972 0.063188 F\n0.628400 0.788985 0.395238 F\n0.719330 0.726745 0.722585 F\n0.866265 0.287875 0.434690 F\n0.884925 0.318656 0.096974 F\n0.855799 0.219084 0.779387 F\n0.840081 0.766000 0.547720 F\n0.869280 0.748529 0.886375 F\n0.877661 0.733700 0.219661 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.255863610372581,
"density_atomic": 0.0850197924321149,
"volume": 423.4308149922225,
"volume_molar": 7.083222138901895,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.3564149,
"energy_per_atom": -7.565455969444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.0024149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0025287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.474000Z",
"spacegroup": 1
},
{
"id": "mp-631408",
"created_at": "2022-09-04T14:41:12.895722Z",
"structure_string": "K1 Si2 Hg1\n1.0\n0.000000 3.609028 3.609028\n3.609028 0.000000 3.609028\n3.609028 3.609028 0.000000\nK Si Hg\n1 2 1\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Si",
"Hg"
],
"chemical_system": "Hg-K-Si",
"density": 5.225568832807192,
"density_atomic": 0.04254604952165961,
"volume": 94.01577925498476,
"volume_molar": 14.154406408365155,
"formula_full": "K1 Si2 Hg1",
"formula_reduced": "KSi2Hg",
"formula_anonymous": "ABC2",
"energy": -10.02768629,
"energy_per_atom": -2.5069215725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.02768629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.113000Z",
"spacegroup": 216
}
]
}