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{
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{
"id": "mp-859104",
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"structure_string": "Li4 Ni4 P12 O36\n1.0\n7.208244 0.000000 0.000000\n0.000000 9.072108 0.000000\n0.000000 0.000000 11.773325\nLi Ni P O\n4 4 12 36\ndirect\n0.750000 0.958482 0.021957 Li\n0.750000 0.458482 0.478043 Li\n0.250000 0.541518 0.521957 Li\n0.250000 0.041518 0.978043 Li\n0.750000 0.520177 0.708787 Ni\n0.750000 0.020177 0.791213 Ni\n0.250000 0.979823 0.208787 Ni\n0.250000 0.479823 0.291213 Ni\n0.957835 0.752099 0.347962 P\n0.957835 0.252099 0.152038 P\n0.750000 0.306893 0.953228 P\n0.750000 0.806893 0.546772 P\n0.542165 0.252099 0.152038 P\n0.542165 0.752099 0.347962 P\n0.457835 0.247901 0.652038 P\n0.457835 0.747901 0.847962 P\n0.250000 0.193107 0.453228 P\n0.250000 0.693107 0.046772 P\n0.042165 0.247901 0.652038 P\n0.042165 0.747901 0.847962 P\n0.970435 0.647755 0.758106 O\n0.970435 0.147755 0.741894 O\n0.938739 0.886120 0.882244 O\n0.938739 0.386120 0.617756 O\n0.922183 0.346292 0.036821 O\n0.922183 0.846292 0.463179 O\n0.750000 0.698486 0.312240 O\n0.750000 0.408153 0.855965 O\n0.750000 0.908153 0.644035 O\n0.750000 0.140873 0.938247 O\n0.750000 0.198486 0.187760 O\n0.750000 0.640873 0.561753 O\n0.577817 0.346292 0.036821 O\n0.577817 0.846292 0.463179 O\n0.561261 0.886120 0.882244 O\n0.561261 0.386120 0.617756 O\n0.529565 0.647755 0.758106 O\n0.529565 0.147755 0.741894 O\n0.470435 0.852245 0.258106 O\n0.470435 0.352245 0.241894 O\n0.438739 0.113880 0.117756 O\n0.438739 0.613880 0.382244 O\n0.422183 0.153708 0.536821 O\n0.422183 0.653708 0.963179 O\n0.250000 0.859127 0.061753 O\n0.250000 0.591847 0.144035 O\n0.250000 0.359127 0.438247 O\n0.250000 0.091847 0.355965 O\n0.250000 0.301514 0.687760 O\n0.250000 0.801514 0.812240 O\n0.077817 0.153708 0.536821 O\n0.077817 0.653708 0.963179 O\n0.061261 0.613880 0.382244 O\n0.061261 0.113880 0.117756 O\n0.029565 0.352245 0.241894 O\n0.029565 0.852245 0.258106 O\n",
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"elements": [
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],
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"density_atomic": 0.07273629968080225,
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"formula_full": "Li4 Ni4 P12 O36",
"formula_reduced": "LiNi(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -410.82897186,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.682000Z",
"spacegroup": 62
},
{
"id": "mp-1197902",
"created_at": "2022-09-04T14:39:07.924591Z",
"structure_string": "H28 Pb12 C16 O26\n1.0\n7.357926 0.000000 0.000000\n-0.094670 11.885058 0.000000\n-2.563284 -5.296783 12.591895\nH Pb C O\n28 12 16 26\ndirect\n0.284154 0.551279 0.341895 H\n0.715846 0.448721 0.658105 H\n0.065634 0.540978 0.336588 H\n0.934366 0.459022 0.663412 H\n0.758320 0.488272 0.474503 H\n0.241680 0.511728 0.525497 H\n0.867915 0.619308 0.470193 H\n0.132085 0.380692 0.529807 H\n0.630326 0.617459 0.486149 H\n0.369674 0.382541 0.513851 H\n0.512198 0.134270 0.320443 H\n0.487802 0.865730 0.679557 H\n0.570004 0.293210 0.365909 H\n0.429996 0.706790 0.634091 H\n0.332983 0.236239 0.342443 H\n0.667017 0.763761 0.657557 H\n0.925905 0.860479 0.503142 H\n0.074095 0.139521 0.496858 H\n0.148990 0.930118 0.512210 H\n0.851010 0.069882 0.487790 H\n0.135959 0.800990 0.544146 H\n0.864041 0.199010 0.455854 H\n0.615039 0.230002 0.631684 H\n0.384961 0.769998 0.368316 H\n0.576570 0.101962 0.663751 H\n0.423430 0.898038 0.336249 H\n0.384172 0.181622 0.633472 H\n0.615828 0.818378 0.366528 H\n0.659978 0.411545 0.083086 Pb\n0.340022 0.588455 0.916914 Pb\n0.931337 0.220081 0.208908 Pb\n0.068663 0.779919 0.791092 Pb\n0.144589 0.408462 0.070291 Pb\n0.855411 0.591538 0.929709 Pb\n0.860180 0.089594 0.919255 Pb\n0.139820 0.910406 0.080745 Pb\n0.049564 0.277792 0.780204 Pb\n0.950436 0.722208 0.219796 Pb\n0.334681 0.090613 0.913556 Pb\n0.665319 0.909387 0.086444 Pb\n0.668865 0.511560 0.327868 C\n0.331135 0.488440 0.672132 C\n0.735354 0.563829 0.447237 C\n0.264646 0.436171 0.552763 C\n0.439002 0.204966 0.199714 C\n0.560998 0.795034 0.800286 C\n0.463514 0.219163 0.314315 C\n0.536486 0.780837 0.685685 C\n0.073389 0.967017 0.663979 C\n0.926611 0.032983 0.336021 C\n0.068702 0.884696 0.548620 C\n0.931298 0.115304 0.451380 C\n0.563121 0.274129 0.789137 C\n0.436879 0.725871 0.210863 C\n0.530817 0.192542 0.671912 C\n0.469183 0.807458 0.328088 C\n0.891138 0.283712 0.075480 O\n0.108862 0.716288 0.924520 O\n0.888994 0.033720 0.077187 O\n0.111006 0.966280 0.922813 O\n0.105360 0.463131 0.917378 O\n0.894640 0.536869 0.082622 O\n0.107818 0.217139 0.919461 O\n0.892182 0.782861 0.080539 O\n0.178972 0.596920 0.366730 O\n0.821028 0.403080 0.633270 O\n0.798243 0.485772 0.272219 O\n0.201757 0.514228 0.727781 O\n0.498795 0.492929 0.287005 O\n0.501205 0.507071 0.712995 O\n0.275598 0.193743 0.144610 O\n0.724402 0.806257 0.855390 O\n0.582920 0.198724 0.158396 O\n0.417080 0.801276 0.841604 O\n0.425971 0.309647 0.833863 O\n0.574029 0.690353 0.166137 O\n0.731417 0.302449 0.841415 O\n0.268583 0.697551 0.158585 O\n0.237915 0.000753 0.722657 O\n0.762085 0.999247 0.277343 O\n0.923942 0.996445 0.695622 O\n0.076058 0.003555 0.304378 O\n",
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"elements": [
"H",
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"C",
"O"
],
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"density_atomic": 0.07446737371719636,
"volume": 1101.15337639555,
"volume_molar": 8.08695198902837,
"formula_full": "H28 Pb12 C16 O26",
"formula_reduced": "H14Pb6C8O13",
"formula_anonymous": "A6B8C13D14",
"energy": -499.66436765,
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"updated_at": "2021-11-28T01:34:43.133000Z",
"spacegroup": 2
},
{
"id": "mp-1206353",
"created_at": "2022-09-04T14:39:09.367208Z",
"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n-2.942301 2.942301 5.709244\n2.942301 -2.942301 5.709244\n2.942301 2.942301 -5.709244\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ag\n0.893003 0.364854 0.000000 Se\n0.364854 0.893003 0.000000 Se\n0.635146 0.635146 0.528149 Se\n0.106997 0.106997 0.471851 Se\n",
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],
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"formula_full": "Zn2 Ga1 Ag1 Se4",
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"formula_anonymous": "ABC2D4",
"energy": -28.86470905,
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},
{
"id": "mp-1197937",
"created_at": "2022-09-04T14:39:09.535488Z",
"structure_string": "H96 Rh8 N48 O60\n1.0\n15.228045 0.000000 0.000000\n0.000000 12.269180 0.000000\n0.000000 0.000000 10.542898\nH Rh N O\n96 8 48 60\ndirect\n0.533912 0.872205 0.827125 H\n0.466088 0.127795 0.327125 H\n0.966088 0.372205 0.327125 H\n0.033912 0.627795 0.827125 H\n0.495146 0.838226 0.687469 H\n0.504854 0.161774 0.187469 H\n0.004854 0.338226 0.187469 H\n0.995146 0.661774 0.687469 H\n0.467358 0.766437 0.811384 H\n0.532642 0.233563 0.311384 H\n0.032642 0.266437 0.311384 H\n0.967358 0.733563 0.811384 H\n0.669329 0.855734 0.909783 H\n0.330671 0.144266 0.409783 H\n0.830671 0.355734 0.409783 H\n0.169329 0.644266 0.909783 H\n0.747159 0.763835 0.911757 H\n0.252841 0.236165 0.411757 H\n0.752841 0.263835 0.411757 H\n0.247159 0.736165 0.911757 H\n0.745116 0.853957 0.793642 H\n0.254884 0.146043 0.293642 H\n0.754884 0.353957 0.293642 H\n0.245116 0.646043 0.793642 H\n0.639498 0.632866 0.981457 H\n0.360502 0.367134 0.481457 H\n0.860502 0.132866 0.481457 H\n0.139498 0.867134 0.981457 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"formula_full": "H96 Rh8 N48 O60",
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},
{
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.105000Z",
"spacegroup": 14
}
]
}