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{
"id": "mp-1009770",
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"structure_string": "Ru1 N1\n1.0\n0.000000 2.282137 2.282137\n2.282137 0.000000 2.282137\n2.282137 2.282137 0.000000\nRu N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ru\n0.250000 0.250000 0.250000 N\n",
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{
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"structure_string": "W4 Se8\n1.0\n1.663535 -2.881326 0.000000\n1.663535 2.881326 0.000000\n0.000000 0.000000 40.137901\nW Se\n4 8\ndirect\n0.666667 0.333333 0.906142 W\n0.666667 0.333333 0.281573 W\n0.333333 0.666667 0.718427 W\n0.333333 0.666667 0.093858 W\n0.333333 0.666667 0.948029 Se\n0.333333 0.666667 0.323458 Se\n0.666667 0.333333 0.760315 Se\n0.666667 0.333333 0.135744 Se\n0.333333 0.666667 0.864256 Se\n0.333333 0.666667 0.239685 Se\n0.666667 0.333333 0.676542 Se\n0.666667 0.333333 0.051971 Se\n",
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{
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"structure_string": "Ho2 Sb6\n1.0\n3.271759 -5.666852 0.000000\n3.271759 5.666852 0.000000\n0.000000 0.000000 5.870188\nHo Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.175186 0.350372 0.250000 Sb\n0.649628 0.824814 0.250000 Sb\n0.175186 0.824814 0.250000 Sb\n0.824814 0.649628 0.750000 Sb\n0.350372 0.175186 0.750000 Sb\n0.824814 0.175186 0.750000 Sb\n",
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"structure_string": "Mg149 Bi1\n1.0\n13.857159 -8.000439 0.000000\n-0.000000 16.000879 -0.000000\n0.000000 0.000000 15.621934\nMg Bi\n149 1\ndirect\n0.796495 0.001011 -0.000000 Mg\n0.204515 0.001011 -0.000000 Mg\n0.799707 0.200292 -0.000000 Mg\n0.400585 0.200292 -0.000000 Mg\n0.600201 0.200402 -0.000000 Mg\n0.204515 0.203505 -0.000000 Mg\n0.998989 0.203505 -0.000000 Mg\n0.199845 0.399690 -0.000000 Mg\n0.799598 0.399800 -0.000000 Mg\n0.600201 0.399800 -0.000000 Mg\n0.000170 0.401199 -0.000000 Mg\n0.401030 0.401199 -0.000000 Mg\n0.000170 0.598970 -0.000000 Mg\n0.598801 0.598970 -0.000000 Mg\n0.799707 0.599415 -0.000000 Mg\n0.399880 0.600120 -0.000000 Mg\n0.200242 0.600121 -0.000000 Mg\n0.796495 0.795485 -0.000000 Mg\n0.998989 0.795485 -0.000000 Mg\n0.399880 0.799758 -0.000000 Mg\n0.199845 0.800155 -0.000000 Mg\n0.600310 0.800156 -0.000000 Mg\n0.598801 0.999830 -0.000000 Mg\n0.401030 0.999830 -0.000000 Mg\n0.466818 0.133377 0.166336 Mg\n0.666559 0.133377 0.166336 Mg\n0.466818 0.333441 0.166336 Mg\n0.866623 0.333441 0.166336 Mg\n0.666559 0.533182 0.166336 Mg\n0.866623 0.533182 0.166336 Mg\n0.666667 0.333333 0.166540 Mg\n0.266682 0.533364 0.166545 Mg\n0.266682 0.733318 0.166545 Mg\n0.466636 0.733318 0.166545 Mg\n0.066397 0.333413 0.166446 Mg\n0.267018 0.333413 0.166446 Mg\n0.666586 0.732982 0.166446 Mg\n0.066397 0.732983 0.166446 Mg\n0.666586 0.933603 0.166446 Mg\n0.267018 0.933603 0.166446 Mg\n0.466557 0.533443 0.166508 Mg\n0.066886 0.533443 0.166508 Mg\n0.466557 0.933114 0.166508 Mg\n0.267302 0.133651 0.167210 Mg\n0.866349 0.133651 0.167210 Mg\n0.866349 0.732698 0.167210 Mg\n0.067582 0.135164 0.170198 Mg\n0.864836 0.932418 0.170198 Mg\n0.067582 0.932418 0.170198 Mg\n0.199910 0.399820 0.332905 Mg\n0.199910 0.800090 0.332905 Mg\n0.600180 0.800090 0.332905 Mg\n0.799886 0.200114 0.333092 Mg\n0.400227 0.200114 0.333092 Mg\n0.799886 0.599772 0.333092 Mg\n0.600168 0.200335 0.333054 Mg\n0.799665 0.399832 0.333054 Mg\n0.600168 0.399832 0.333054 Mg\n0.399989 0.000029 0.333264 Mg\n0.600039 0.000029 0.333264 Mg\n0.999971 0.399961 0.333264 Mg\n0.399989 0.399961 0.333264 Mg\n0.999971 0.600011 0.333264 Mg\n0.600039 0.600011 0.333264 Mg\n0.399867 0.600132 0.333102 Mg\n0.200265 0.600133 0.333102 Mg\n0.399867 0.799735 0.333102 Mg\n-0.000000 0.000000 0.333757 Mg\n0.799965 0.000251 0.334357 Mg\n0.200287 0.000251 0.334357 Mg\n0.999749 0.200035 0.334357 Mg\n0.200287 0.200035 0.334357 Mg\n0.799965 0.799714 0.334357 Mg\n0.999749 0.799714 0.334357 Mg\n0.466662 0.133155 0.500000 Mg\n0.666493 0.133155 0.500000 Mg\n0.066564 0.133128 0.500000 Mg\n0.266786 0.133394 0.500000 Mg\n0.866607 0.133394 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066744 0.333443 0.500000 Mg\n0.266700 0.333443 0.500000 Mg\n0.866845 0.333507 0.500000 Mg\n0.466662 0.333507 0.500000 Mg\n0.866845 0.533338 0.500000 Mg\n0.666493 0.533338 0.500000 Mg\n0.466625 0.533375 0.500000 Mg\n0.066750 0.533375 0.500000 Mg\n0.266620 0.533240 0.500000 Mg\n0.866607 0.733214 0.500000 Mg\n0.266620 0.733380 0.500000 Mg\n0.466760 0.733380 0.500000 Mg\n0.066744 0.733300 0.500000 Mg\n0.666557 0.733300 0.500000 Mg\n0.466625 0.933250 0.500000 Mg\n0.266700 0.933256 0.500000 Mg\n0.666557 0.933256 0.500000 Mg\n0.066564 0.933436 0.500000 Mg\n0.866872 0.933436 0.500000 Mg\n0.799965 0.000251 0.665643 Mg\n0.200287 0.000251 0.665643 Mg\n0.999749 0.200035 0.665643 Mg\n0.200287 0.200035 0.665643 Mg\n0.799965 0.799714 0.665643 Mg\n0.999749 0.799714 0.665643 Mg\n0.000000 0.000000 0.666243 Mg\n0.399867 0.600132 0.666898 Mg\n0.200265 0.600133 0.666898 Mg\n0.399867 0.799735 0.666898 Mg\n0.399989 0.000029 0.666736 Mg\n0.600039 0.000029 0.666736 Mg\n0.999971 0.399961 0.666736 Mg\n0.399989 0.399961 0.666736 Mg\n0.999971 0.600011 0.666736 Mg\n0.600039 0.600011 0.666736 Mg\n0.600168 0.200335 0.666946 Mg\n0.799665 0.399832 0.666946 Mg\n0.600168 0.399832 0.666946 Mg\n0.799886 0.200114 0.666908 Mg\n0.400227 0.200114 0.666908 Mg\n0.799886 0.599772 0.666908 Mg\n0.199910 0.399820 0.667095 Mg\n0.199910 0.800090 0.667095 Mg\n0.600180 0.800090 0.667095 Mg\n0.067582 0.135164 0.829802 Mg\n0.864836 0.932418 0.829802 Mg\n0.067582 0.932418 0.829802 Mg\n0.267302 0.133651 0.832790 Mg\n0.866349 0.133651 0.832790 Mg\n0.866349 0.732698 0.832790 Mg\n0.466557 0.533443 0.833492 Mg\n0.066886 0.533443 0.833492 Mg\n0.466557 0.933114 0.833492 Mg\n0.066397 0.333413 0.833554 Mg\n0.267018 0.333413 0.833554 Mg\n0.666586 0.732982 0.833554 Mg\n0.066397 0.732983 0.833554 Mg\n0.666586 0.933603 0.833554 Mg\n0.267018 0.933603 0.833554 Mg\n0.266682 0.533364 0.833455 Mg\n0.266682 0.733318 0.833455 Mg\n0.466636 0.733318 0.833455 Mg\n0.666667 0.333333 0.833460 Mg\n0.466818 0.133377 0.833664 Mg\n0.666559 0.133377 0.833664 Mg\n0.466818 0.333441 0.833664 Mg\n0.866623 0.333441 0.833664 Mg\n0.666559 0.533182 0.833664 Mg\n0.866623 0.533182 0.833664 Mg\n0.000000 0.000000 -0.000000 Bi\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 1.8362984437972254,
"density_atomic": 0.043305037515170265,
"volume": 3463.800255280999,
"volume_molar": 13.906328467884073,
"formula_full": "Mg149 Bi1",
"formula_reduced": "Mg149Bi",
"formula_anonymous": "AB149",
"energy": -246.4498248,
"energy_per_atom": -1.642998832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.4498248,
"band_gap": 0.2863000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0345469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.734000Z",
"spacegroup": 187
},
{
"id": "mp-1187959",
"created_at": "2022-09-04T14:42:56.188016Z",
"structure_string": "Y2 Pu6\n1.0\n3.432345 -5.944996 0.000000\n3.432345 5.944996 0.000000\n0.000000 0.000000 5.584251\nY Pu\n2 6\ndirect\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.162736 0.325473 0.250000 Pu\n0.674527 0.837264 0.250000 Pu\n0.162736 0.837264 0.250000 Pu\n0.837264 0.674527 0.750000 Pu\n0.325473 0.162736 0.750000 Pu\n0.837264 0.162736 0.750000 Pu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Y",
"Pu"
],
"chemical_system": "Pu-Y",
"density": 11.962859894577385,
"density_atomic": 0.035103672949681114,
"volume": 227.89638028668656,
"volume_molar": 17.155301009761445,
"formula_full": "Y2 Pu6",
"formula_reduced": "YPu3",
"formula_anonymous": "AB3",
"energy": -96.84628654,
"energy_per_atom": -12.1057858175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.84628654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.1687277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.868000Z",
"spacegroup": 194
},
{
"id": "mp-1011697",
"created_at": "2022-09-04T14:42:56.742558Z",
"structure_string": "Cs4 Se2\n1.0\n7.882446 0.000000 0.000000\n0.000000 7.882446 0.000000\n0.000000 0.000000 7.882446\nCs Se\n4 2\ndirect\n0.750000 0.750000 0.250000 Cs\n0.750000 0.250000 0.750000 Cs\n0.250000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cs",
"Se"
],
"chemical_system": "Cs-Se",
"density": 2.3379040742732005,
"density_atomic": 0.012250906850031155,
"volume": 489.7596621579684,
"volume_molar": 49.15669373475552,
"formula_full": "Cs4 Se2",
"formula_reduced": "Cs2Se",
"formula_anonymous": "AB2",
"energy": -15.972641889999998,
"energy_per_atom": -2.6621069816666663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.02864189,
"band_gap": 0.6132,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.882000Z",
"spacegroup": 224
}
]
}