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{
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{
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{
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"structure_string": "Nd2 H6 O6\n1.0\n3.709442 0.000000 0.000000\n0.000000 6.522421 0.000000\n0.000000 3.172922 5.725288\nNd H O\n2 6 6\ndirect\n0.250000 0.670825 0.667342 Nd\n0.750000 0.329175 0.332658 Nd\n0.250000 0.714905 0.151139 H\n0.250000 0.147635 0.711013 H\n0.250000 0.146732 0.114997 H\n0.750000 0.285095 0.848861 H\n0.750000 0.852365 0.288987 H\n0.750000 0.853268 0.885003 H\n0.250000 0.599892 0.315977 O\n0.250000 0.086515 0.601590 O\n0.250000 0.310444 0.076788 O\n0.750000 0.400108 0.684023 O\n0.750000 0.913485 0.398410 O\n0.750000 0.689556 0.923212 O\n",
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{
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"created_at": "2022-09-04T14:46:00.447763Z",
"structure_string": "Cs10 Ir10 N20\n1.0\n10.279543 0.231424 0.573177\n-8.365004 9.868730 -0.004396\n3.829745 3.241428 8.011641\nCs Ir N\n10 10 20\ndirect\n0.601314 0.699157 0.964051 Cs\n0.398664 0.300840 0.565512 Cs\n0.796878 0.597746 0.116340 Cs\n0.202920 0.402104 0.913315 Cs\n0.587740 0.201839 0.730744 Cs\n0.412188 0.798149 0.318528 Cs\n0.816014 0.114121 0.366643 Cs\n0.184186 0.886047 0.182598 Cs\n0.000036 0.000087 0.513669 Cs\n0.999957 0.499942 0.763615 Cs\n0.000083 0.500254 0.264341 Ir\n0.999537 0.999554 0.014932 Ir\n0.195231 0.398049 0.424897 Ir\n0.805304 0.602208 0.619628 Ir\n0.601178 0.702737 0.472057 Ir\n0.399785 0.297440 0.072788 Ir\n0.395517 0.801401 0.814673 Ir\n0.604496 0.199039 0.210728 Ir\n0.206191 0.905037 0.659505 Ir\n0.792626 0.094262 0.866248 Ir\n0.147132 0.481221 0.310661 N\n0.852293 0.518129 0.458182 N\n0.815813 0.834096 0.226813 N\n0.184129 0.166050 0.042241 N\n0.158714 0.992765 0.813310 N\n0.842008 0.007900 0.971811 N\n0.826350 0.333604 0.230166 N\n0.174292 0.666153 0.055746 N\n0.310028 0.342959 0.264588 N\n0.689324 0.656663 0.575400 N\n0.375430 0.532515 0.482393 N\n0.623597 0.467413 0.857468 N\n0.235612 0.805466 0.765098 N\n0.764914 0.195030 0.000033 N\n0.375264 0.070142 0.444939 N\n0.624747 0.929914 0.820270 N\n0.530842 0.795385 0.592422 N\n0.469603 0.204494 0.122984 N\n0.059708 0.764555 0.578673 N\n0.940354 0.235533 0.637787 N\n",
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{
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"structure_string": "Li2 Sb2 P8 O24\n1.0\n4.363493 6.152477 0.000000\n-4.363493 6.152477 0.000000\n0.000000 5.013482 9.064535\nLi Sb P O\n2 2 8 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.043277 0.956723 0.750000 Sb\n0.956723 0.043277 0.250000 Sb\n0.273190 0.719437 0.472938 P\n0.296372 0.317680 0.696116 P\n0.682320 0.703628 0.803884 P\n0.280563 0.726810 0.027062 P\n0.719437 0.273190 0.972938 P\n0.317680 0.296372 0.196116 P\n0.703628 0.682320 0.303884 P\n0.726810 0.280563 0.527062 P\n0.813539 0.639713 0.162569 O\n0.300638 0.805501 0.571330 O\n0.470079 0.696819 0.338021 O\n0.103137 0.824525 0.410087 O\n0.863168 0.720520 0.826674 O\n0.243575 0.497532 0.556171 O\n0.805501 0.300638 0.071330 O\n0.175475 0.896863 0.089913 O\n0.502468 0.756425 0.943829 O\n0.639713 0.813539 0.662569 O\n0.303181 0.529921 0.161979 O\n0.279480 0.136832 0.673326 O\n0.720520 0.863168 0.326674 O\n0.696819 0.470079 0.838021 O\n0.360287 0.186461 0.337431 O\n0.497532 0.243575 0.056171 O\n0.824525 0.103137 0.910087 O\n0.194499 0.699362 0.928670 O\n0.756425 0.502468 0.443829 O\n0.136832 0.279480 0.173326 O\n0.896863 0.175475 0.589913 O\n0.529921 0.303181 0.661979 O\n0.699362 0.194499 0.428670 O\n0.186461 0.360287 0.837431 O\n",
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],
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"density_atomic": 0.07396779840596382,
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"formula_full": "Li2 Sb2 P8 O24",
"formula_reduced": "LiSb(PO3)4",
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"energy_uncorrected": -247.87610545,
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"updated_at": "2021-11-28T01:37:16.114000Z",
"spacegroup": 15
},
{
"id": "mp-1223243",
"created_at": "2022-09-04T14:46:00.565979Z",
"structure_string": "La2 Cu2 Se1 S1 O2\n1.0\n4.036014 0.000000 0.000000\n0.000000 4.036014 0.000000\n0.000000 0.000000 8.713272\nLa Cu Se S O\n2 2 1 1 2\ndirect\n0.500000 0.500000 0.858847 La\n0.000000 0.000000 0.145897 La\n0.000000 0.500000 0.491626 Cu\n0.500000 0.000000 0.491626 Cu\n0.000000 0.000000 0.668151 Se\n0.500000 0.500000 0.338667 S\n0.000000 0.500000 0.002592 O\n0.500000 0.000000 0.002592 O\n",
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"elements": [
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],
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"density_atomic": 0.056364205211210786,
"volume": 141.93405140766197,
"volume_molar": 10.684335452675208,
"formula_full": "La2 Cu2 Se1 S1 O2",
"formula_reduced": "La2Cu2SeSO2",
"formula_anonymous": "ABC2D2E2",
"energy": -54.26559494,
"energy_per_atom": -6.7831993675,
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"energy_uncorrected": -51.91659494,
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"total_magnetization": 8.17e-05,
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"updated_at": "2021-11-28T01:37:20.174000Z",
"spacegroup": 99
},
{
"id": "mp-1057320",
"created_at": "2022-09-04T14:46:02.120487Z",
"structure_string": "Ni1 Hg1\n1.0\n3.101697 0.000000 0.000000\n0.000000 3.101697 0.000000\n0.000000 0.000000 3.258154\nNi Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Hg-Ni",
"density": 13.735784312124743,
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"volume": 31.345149664356818,
"volume_molar": 9.438245171101176,
"formula_full": "Ni1 Hg1",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:37:19.411000Z",
"spacegroup": 123
}
]
}