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{
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{
"id": "mp-1236035",
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"structure_string": "Ba2 Li1 Ni2 O6\n1.0\n5.775337 0.000000 0.000000\n-2.887668 5.001588 0.000000\n0.000000 0.000000 7.267287\nBa Li Ni O\n2 1 2 6\ndirect\n0.666667 0.333334 0.891508 Ba\n0.333333 0.666666 0.129693 Ba\n0.000000 0.000000 0.695043 Li\n0.000000 0.000000 0.004321 Ni\n0.000000 0.000000 0.325623 Ni\n0.846828 0.153172 0.180085 O\n0.700294 0.850147 0.851556 O\n0.149854 0.299706 0.851556 O\n0.846827 0.693654 0.180085 O\n0.149854 0.850147 0.851556 O\n0.306344 0.153172 0.180085 O\n",
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{
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"structure_string": "Ba1 Pa1 O3\n1.0\n4.510921 0.000000 0.000000\n0.000000 4.510921 0.000000\n0.000000 0.000000 4.510921\nBa Pa O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Pa\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-1326744",
"created_at": "2022-09-04T14:40:08.071506Z",
"structure_string": "Tl4 Ag32 Te22\n1.0\n11.411344 0.000000 0.000000\n-5.658255 9.928268 0.000000\n-0.004046 -6.529502 13.987760\nTl Ag Te\n4 32 22\ndirect\n0.191264 0.804032 0.578062 Tl\n0.309468 0.693790 0.914378 Tl\n0.692603 0.305708 0.091269 Tl\n0.791477 0.196242 0.405012 Tl\n0.600937 0.898444 0.078372 Ag\n0.234995 0.188206 0.229799 Ag\n0.384861 0.605948 0.163758 Ag\n0.091801 0.603176 0.086427 Ag\n0.681552 0.722370 0.270550 Ag\n0.021021 0.263217 0.240417 Ag\n0.409806 0.098856 0.416536 Ag\n0.486629 0.989759 0.244864 Ag\n0.178975 0.767670 0.229934 Ag\n0.904201 0.885727 0.420405 Ag\n0.884434 0.407611 0.576551 Ag\n0.196271 0.388126 0.413119 Ag\n0.796351 0.604684 0.580870 Ag\n0.388463 0.207365 0.582024 Ag\n0.110923 0.599662 0.418694 Ag\n0.093856 0.109076 0.579641 Ag\n0.823524 0.226450 0.772356 Ag\n0.513993 0.012733 0.747043 Ag\n0.399781 0.611831 0.580213 Ag\n0.592894 0.905880 0.578343 Ag\n0.986341 0.752207 0.746475 Ag\n0.181437 0.181302 0.776075 Ag\n0.910109 0.381580 0.925410 Ag\n0.610026 0.383286 0.845315 Ag\n0.775776 0.822886 0.775171 Ag\n0.251158 0.487159 0.751048 Ag\n0.397321 0.094949 0.920294 Ag\n0.889007 0.112270 0.085639 Ag\n0.612832 0.599378 0.924090 Ag\n0.885549 0.697201 0.082236 Ag\n0.309055 0.123083 0.088146 Ag\n0.884985 0.113234 0.655907 Ag\n0.045905 0.958355 0.131343 Te\n0.485496 0.747098 0.749254 Te\n0.013406 0.514886 0.750161 Te\n0.253141 0.987501 0.748349 Te\n0.619414 0.655624 0.090259 Te\n0.149184 0.388859 0.078064 Te\n0.334582 0.865686 0.081272 Te\n0.877261 0.631402 0.415761 Te\n0.453703 0.554333 0.361503 Te\n0.168087 0.119296 0.413111 Te\n0.627470 0.170886 0.581405 Te\n0.371200 0.830074 0.412984 Te\n0.827573 0.876908 0.581918 Te\n0.550745 0.453751 0.644238 Te\n0.121172 0.371069 0.583983 Te\n0.665623 0.128770 0.915269 Te\n0.871057 0.618801 0.916453 Te\n0.379553 0.335442 0.919889 Te\n0.757418 0.016474 0.250569 Te\n0.975179 0.479468 0.255333 Te\n0.513472 0.250850 0.246169 Te\n0.955284 0.046672 0.861870 Te\n",
"nsites": 58,
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],
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"density": 7.4149820549298076,
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"formula_full": "Tl4 Ag32 Te22",
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{
"id": "mp-974565",
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"structure_string": "Re1 P3\n1.0\n0.000000 3.006499 3.006499\n3.006499 0.000000 3.006499\n3.006499 3.006499 0.000000\nRe P\n1 3\ndirect\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 P\n0.750000 0.750000 0.750000 P\n0.500000 0.500000 0.500000 P\n",
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{
"id": "mp-1212738",
"created_at": "2022-09-04T14:40:08.036828Z",
"structure_string": "Gd12 Si4 Br12\n1.0\n-5.910554 5.910554 5.910554\n5.910554 -5.910554 5.910554\n5.910554 5.910554 -5.910554\nGd Si Br\n12 4 12\ndirect\n0.474031 0.487015 0.237015 Gd\n0.750000 0.237015 0.262985 Gd\n0.750000 0.012985 0.487015 Gd\n0.237015 0.474031 0.487015 Gd\n0.262985 0.750000 0.237015 Gd\n0.025969 0.262985 0.012985 Gd\n0.012985 0.025969 0.262985 Gd\n0.487015 0.750000 0.012985 Gd\n0.487015 0.237015 0.474031 Gd\n0.012985 0.487015 0.750000 Gd\n0.262985 0.012985 0.025969 Gd\n0.237015 0.262985 0.750000 Gd\n0.250000 0.250000 0.250000 Si\n0.500000 0.000000 0.250000 Si\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.250000 0.754714 0.745286 Br\n0.509427 0.504714 0.754714 Br\n0.990572 0.745286 0.995286 Br\n0.745286 0.250000 0.754714 Br\n0.995286 0.990572 0.745286 Br\n0.250000 0.995286 0.504714 Br\n0.754714 0.509427 0.504714 Br\n0.504714 0.250000 0.995286 Br\n0.754714 0.745286 0.250000 Br\n0.745286 0.995286 0.990573 Br\n0.995286 0.504714 0.250000 Br\n0.504714 0.754714 0.509427 Br\n",
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{
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{
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"id": "mp-1026646",
"created_at": "2022-09-04T14:40:04.898573Z",
"structure_string": "Na1 Mg14 Cd1\n1.0\n6.420617 0.000000 0.000000\n-3.210308 5.560417 0.000000\n0.000000 0.000000 10.344161\nNa Mg Cd\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Na\n0.168021 0.834010 0.125000 Mg\n0.165134 0.832566 0.625000 Mg\n0.665990 0.331979 0.125000 Mg\n0.667434 0.334866 0.625000 Mg\n0.665990 0.834010 0.125000 Mg\n0.667434 0.832566 0.625000 Mg\n0.334240 0.165760 0.379183 Mg\n0.334240 0.165760 0.870817 Mg\n0.334240 0.668482 0.379183 Mg\n0.334240 0.668482 0.870817 Mg\n0.831518 0.165760 0.379183 Mg\n0.831518 0.165760 0.870817 Mg\n0.833333 0.666667 0.372918 Mg\n0.833333 0.666667 0.877082 Mg\n0.166667 0.333333 0.625000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Na",
"density": 2.1388294896405275,
"density_atomic": 0.043325200822246786,
"volume": 369.3000770070121,
"volume_molar": 13.899856540094165,
"formula_full": "Na1 Mg14 Cd1",
"formula_reduced": "NaMg14Cd",
"formula_anonymous": "ABC14",
"energy": -24.43800656,
"energy_per_atom": -1.52737541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.43800656,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.845000Z",
"spacegroup": 187
}
]
}