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{
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{
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"structure_string": "Zn2 Ga4 S8\n1.0\n3.025423 -4.934182 0.000000\n3.025423 4.934182 0.000000\n0.000000 0.000000 9.620524\nZn Ga S\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Zn\n0.500000 0.500000 0.250000 Zn\n0.770660 0.231612 0.500000 Ga\n0.229340 0.768388 0.500000 Ga\n0.768388 0.229340 0.000000 Ga\n0.231612 0.770660 0.000000 Ga\n0.354819 0.207014 0.500000 S\n0.645181 0.792986 0.500000 S\n0.792986 0.645181 0.000000 S\n0.207014 0.354819 0.000000 S\n0.500000 0.000000 0.820101 S\n0.000000 0.500000 0.679899 S\n0.500000 0.000000 0.179899 S\n0.000000 0.500000 0.320101 S\n",
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{
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"updated_at": "2021-11-28T01:35:38.079000Z",
"spacegroup": 62
},
{
"id": "mp-1522574",
"created_at": "2022-09-04T14:41:44.939282Z",
"structure_string": "Sr1 Mn1 In1 W1 O6\n1.0\n0.000000 -4.061729 -4.061729\n4.061729 -0.000000 -4.061729\n4.061729 -4.061729 0.000000\nSr Mn In W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 In\n0.500000 0.500000 0.500000 W\n0.740112 0.259888 0.259888 O\n0.259888 0.740112 0.740112 O\n0.740112 0.259888 0.740112 O\n0.259888 0.740112 0.259888 O\n0.740112 0.740112 0.259888 O\n0.259888 0.259888 0.740112 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Mn",
"In",
"W",
"O"
],
"chemical_system": "In-Mn-O-Sr-W",
"density": 6.656291540522091,
"density_atomic": 0.07461689501715442,
"volume": 134.0179056995202,
"volume_molar": 8.07074692482917,
"formula_full": "Sr1 Mn1 In1 W1 O6",
"formula_reduced": "SrMnInWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.20092667,
"energy_per_atom": -7.820092667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:36.926000Z",
"spacegroup": 216
},
{
"id": "mp-683760",
"created_at": "2022-09-04T14:41:44.944154Z",
"structure_string": "Mg12 P8 O32\n1.0\n8.611630 0.000000 0.000000\n-3.758223 8.279860 0.000000\n-0.229255 -4.627929 8.200669\nMg P O\n12 8 32\ndirect\n0.077888 0.427782 0.874066 Mg\n0.593510 0.259929 0.262622 Mg\n0.515731 0.069298 0.822181 Mg\n0.484269 0.930702 0.177819 Mg\n0.982811 0.263012 0.443874 Mg\n0.598630 0.518469 0.674316 Mg\n0.903151 0.979542 0.839114 Mg\n0.401370 0.481531 0.325684 Mg\n0.406490 0.740071 0.737378 Mg\n0.096849 0.020458 0.160886 Mg\n0.017189 0.736988 0.556126 Mg\n0.922112 0.572218 0.125934 Mg\n0.328707 0.272035 0.906964 P\n0.178280 0.742143 0.947422 P\n0.671293 0.727965 0.093036 P\n0.764139 0.329426 0.598939 P\n0.729711 0.884030 0.549457 P\n0.270289 0.115970 0.450543 P\n0.235861 0.670574 0.401061 P\n0.821720 0.257857 0.052578 P\n0.131957 0.155760 0.904257 O\n0.157145 0.701687 0.800645 O\n0.246354 0.848392 0.247339 O\n0.842855 0.298313 0.199355 O\n0.002691 0.768785 0.930383 O\n0.600293 0.391159 0.552828 O\n0.409490 0.289782 0.783163 O\n0.433700 0.184062 0.083693 O\n0.211769 0.251309 0.457031 O\n0.933834 0.466178 0.644577 O\n0.106593 0.983267 0.389580 O\n0.566300 0.815938 0.916307 O\n0.324400 0.457668 0.873052 O\n0.671461 0.092514 0.047243 O\n0.675600 0.542332 0.126948 O\n0.620495 0.765016 0.680455 O\n0.204730 0.573782 0.105160 O\n0.377289 0.010331 0.618682 O\n0.590510 0.710218 0.216837 O\n0.771824 0.306551 0.457142 O\n0.997309 0.231215 0.069617 O\n0.399707 0.608841 0.447172 O\n0.788231 0.748691 0.542969 O\n0.379505 0.234984 0.319545 O\n0.228176 0.693449 0.542858 O\n0.622711 0.989669 0.381318 O\n0.328539 0.907486 0.952757 O\n0.753646 0.151608 0.752661 O\n0.795270 0.426218 0.894840 O\n0.868043 0.844240 0.095743 O\n0.893407 0.016733 0.610420 O\n0.066166 0.533822 0.355423 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Mg-O-P",
"density": 2.9858789242264674,
"density_atomic": 0.0889294702037749,
"volume": 584.7330460964862,
"volume_molar": 6.771816751185785,
"formula_full": "Mg12 P8 O32",
"formula_reduced": "Mg3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -233.30280098000003,
"energy_per_atom": -4.486592326538462,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -211.31880098,
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"total_magnetization": 0.0332539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.039000Z",
"spacegroup": 2
}
]
}