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{
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{
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"structure_string": "Li8 Ti4 V4 O16\n1.0\n-3.081629 -1.697963 4.895251\n-4.383469 4.305738 -4.912501\n1.430841 -6.035113 -4.839224\nLi Ti V O\n8 4 4 16\ndirect\n0.999985 0.875826 0.624118 Li\n0.999992 0.624164 0.875868 Li\n0.999998 0.125778 0.374158 Li\n0.000010 0.374220 0.125838 Li\n0.001550 0.502000 0.502031 Li\n0.000000 0.250004 0.749988 Li\n0.000003 0.750005 0.250002 Li\n0.998445 0.998002 0.997960 Li\n0.500013 0.750077 0.249982 Ti\n0.502388 0.508521 0.508067 Ti\n0.497607 0.991470 0.991959 Ti\n0.499981 0.249909 0.749996 Ti\n0.500054 0.369554 0.130412 V\n0.499950 0.130436 0.369624 V\n0.500023 0.621769 0.878312 V\n0.499969 0.878227 0.621672 V\n0.729871 0.989543 0.480880 O\n0.735153 0.738195 0.738179 O\n0.732452 0.234930 0.234920 O\n0.729723 0.480855 0.989565 O\n0.267551 0.265138 0.265017 O\n0.270194 0.019112 0.510465 O\n0.270197 0.510423 0.019138 O\n0.264837 0.761802 0.761806 O\n0.731626 0.624192 0.375681 O\n0.731336 0.375574 0.624358 O\n0.734653 0.873953 0.124920 O\n0.734088 0.124837 0.873737 O\n0.265428 0.626053 0.375114 O\n0.265986 0.375189 0.626250 O\n0.268290 0.875750 0.124304 O\n0.268639 0.124462 0.875657 O\n",
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{
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{
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"structure_string": "Sr4 Si4\n1.0\n4.058661 0.000000 0.000000\n0.000000 6.138727 0.000000\n0.000000 0.000000 8.906592\nSr Si\n4 4\ndirect\n0.250000 0.392006 0.680546 Sr\n0.750000 0.607994 0.319454 Sr\n0.750000 0.892006 0.819454 Sr\n0.250000 0.107994 0.180546 Sr\n0.250000 0.892916 0.531929 Si\n0.750000 0.107084 0.468071 Si\n0.750000 0.392916 0.968071 Si\n0.250000 0.607084 0.031929 Si\n",
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{
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{
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"density_atomic": 0.06490913208030677,
"volume": 369.7476646322548,
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"formula_full": "U5 B4 Rh15",
"formula_reduced": "U5B4Rh15",
"formula_anonymous": "A4B5C15",
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"updated_at": "2021-11-28T01:38:44.530000Z",
"spacegroup": 123
},
{
"id": "mp-1215809",
"created_at": "2022-09-04T14:48:18.245855Z",
"structure_string": "Zr12 Ti4 Ni8 O1\n1.0\n7.283951 -4.206653 0.000000\n7.283951 4.206653 0.000000\n4.854511 0.000000 6.869177\nZr Ti Ni O\n12 4 8 1\ndirect\n0.432817 0.432817 0.819417 Zr\n0.819417 0.432817 0.432817 Zr\n0.432817 0.819417 0.432817 Zr\n0.818593 0.818593 0.429303 Zr\n0.429303 0.818593 0.818593 Zr\n0.818593 0.429303 0.818593 Zr\n0.567183 0.567183 0.180583 Zr\n0.180583 0.567183 0.567183 Zr\n0.567183 0.180583 0.567183 Zr\n0.181407 0.181407 0.570697 Zr\n0.570697 0.181407 0.181407 Zr\n0.181407 0.570697 0.181407 Zr\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.790587 0.790587 0.790587 Ni\n0.796410 0.110340 0.796410 Ni\n0.110340 0.796410 0.796410 Ni\n0.796410 0.796410 0.110340 Ni\n0.209413 0.209413 0.209413 Ni\n0.203590 0.889660 0.203590 Ni\n0.889660 0.203590 0.203590 Ni\n0.203590 0.203590 0.889660 Ni\n0.500000 0.500000 0.500000 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
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"Ti",
"Ni",
"O"
],
"chemical_system": "Ni-O-Ti-Zr",
"density": 6.988782298798813,
"density_atomic": 0.05938839673050566,
"volume": 420.9576512638606,
"volume_molar": 10.140264919639844,
"formula_full": "Zr12 Ti4 Ni8 O1",
"formula_reduced": "Zr12Ti4Ni8O",
"formula_anonymous": "AB4C8D12",
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"updated_at": "2021-11-28T01:38:37.776000Z",
"spacegroup": 166
},
{
"id": "mp-1080797",
"created_at": "2022-09-04T14:48:18.246364Z",
"structure_string": "Cs4 Hg4\n1.0\n7.460698 0.000000 0.000000\n-0.402889 7.727179 0.000000\n-1.963634 -2.413618 7.232654\nCs Hg\n4 4\ndirect\n0.260571 0.843190 0.053669 Cs\n0.739429 0.156810 0.946331 Cs\n0.813866 0.710044 0.363346 Cs\n0.186134 0.289956 0.636654 Cs\n0.313050 0.396804 0.216165 Hg\n0.686950 0.603196 0.783835 Hg\n0.631285 0.248842 0.445650 Hg\n0.368715 0.751158 0.554350 Hg\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Cs-Hg",
"density": 5.312523710125877,
"density_atomic": 0.01918632797059232,
"volume": 416.96358012132026,
"volume_molar": 31.387667141051608,
"formula_full": "Cs4 Hg4",
"formula_reduced": "CsHg",
"formula_anonymous": "AB",
"energy": -6.52555971,
"energy_per_atom": -0.81569496375,
"energy_above_hull": null,
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"energy_uncorrected": -6.52555971,
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"total_magnetization": 0.0067243,
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"updated_at": "2021-11-28T01:38:40.452000Z",
"spacegroup": 2
}
]
}