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{
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{
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{
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{
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"structure_string": "Hg2 C2 S2 N4 Cl4\n1.0\n0.000000 4.107849 0.000000\n0.073158 0.000000 8.811373\n9.789101 0.000000 -0.364513\nHg C S N Cl\n2 2 2 4 4\ndirect\n0.584784 0.830478 0.108156 Hg\n0.084784 0.169522 0.891844 Hg\n0.613396 0.773300 0.449618 C\n0.113396 0.226700 0.550382 C\n0.608866 0.929937 0.362334 S\n0.108866 0.070063 0.637666 S\n0.619434 0.665943 0.519336 N\n0.119434 0.334057 0.480664 N\n0.566089 0.409853 0.256740 N\n0.066089 0.590147 0.743260 N\n0.573246 0.888722 0.863758 Cl\n0.073246 0.111278 0.136242 Cl\n0.084085 0.651083 0.136946 Cl\n0.584085 0.348917 0.863054 Cl\n",
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{
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"structure_string": "Mg1 Mn4 Cu3 O12\n1.0\n-3.678435 3.678435 3.678435\n3.678435 -3.678435 3.678435\n3.678435 3.678435 -3.678435\nMg Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.306558 0.137405 0.830847 O\n0.693442 0.862595 0.169153 O\n0.693442 0.524289 0.830847 O\n0.475711 0.169153 0.306558 O\n0.169153 0.306558 0.475711 O\n0.830847 0.306558 0.137405 O\n0.862595 0.169153 0.693442 O\n0.830847 0.693442 0.524289 O\n0.306558 0.475711 0.169153 O\n0.524289 0.830847 0.693442 O\n0.169153 0.693442 0.862595 O\n0.137405 0.830847 0.306558 O\n",
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{
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{
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{
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"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.277831 -0.034071 1.066249\n0.382136 -0.244993 -9.033752\n-0.125546 -11.798350 -0.327663\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.913725 0.478237 0.841812 Mg\n0.511162 0.514232 0.741737 H\n0.954691 0.942280 0.771272 H\n0.502235 0.489311 0.249766 H\n0.989692 0.975350 0.257376 H\n0.510628 0.872391 0.956005 C\n0.879298 0.232489 0.554967 C\n0.568202 0.259861 0.058636 C\n0.080852 0.757232 0.445773 C\n0.599985 0.759878 0.813735 S\n0.046992 0.248332 0.693743 S\n0.439215 0.252619 0.209246 S\n0.931242 0.733852 0.302335 S\n0.675081 0.580399 0.765410 O\n0.109632 0.101951 0.715908 O\n0.365909 0.408052 0.213804 O\n0.845979 0.887234 0.284770 O\n0.894866 0.836905 0.811540 O\n0.261823 0.380264 0.675215 O\n0.205162 0.135681 0.208361 O\n0.697771 0.615632 0.318521 O\n0.466933 0.810510 0.719368 O\n0.851529 0.276291 0.775241 O\n0.643770 0.239834 0.282314 O\n0.126757 0.721095 0.222909 O\n0.263949 0.837077 0.983930 F\n0.792680 0.358714 0.531402 F\n0.724972 0.164971 0.054795 F\n0.183058 0.638057 0.471180 F\n0.216766 0.535852 0.910052 F\n0.681634 0.109074 0.559332 F\n0.710175 0.404651 0.024507 F\n0.266857 0.887306 0.440087 F\n0.630072 0.828196 0.046423 F\n0.047978 0.219531 0.472482 F\n0.379358 0.220491 0.985399 F\n0.904372 0.764737 0.525092 F\n",
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"id": "mp-1186077",
"created_at": "2022-09-04T14:41:58.187113Z",
"structure_string": "Na3 Ce1\n1.0\n5.269884 0.000000 0.000000\n0.000000 5.269884 0.000000\n0.000000 0.000000 5.269884\nNa Ce\n3 1\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Ce\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Ce"
],
"chemical_system": "Ce-Na",
"density": 2.3722991157797977,
"density_atomic": 0.0273310819446366,
"volume": 146.35351824353782,
"volume_molar": 22.034037189595317,
"formula_full": "Na3 Ce1",
"formula_reduced": "Na3Ce",
"formula_anonymous": "AB3",
"energy": -8.13725897,
"energy_per_atom": -2.0343147425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.13725897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4521655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.714000Z",
"spacegroup": 221
}
]
}