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{
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{
"id": "mp-1225799",
"created_at": "2022-09-04T14:41:51.018058Z",
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{
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},
{
"id": "mp-758709",
"created_at": "2022-09-04T14:41:51.026698Z",
"structure_string": "Li9 Mn15 Ni6 O36\n1.0\n-5.092765 0.000000 0.000000\n2.537038 4.449964 0.000000\n0.786382 -0.055915 -28.720721\nLi Mn Ni O\n9 15 6 36\ndirect\n0.331511 0.160604 0.505362 Li\n0.997290 0.159456 0.838610 Li\n0.996383 0.161512 0.327934 Li\n0.994315 0.833459 0.663250 Li\n0.015880 0.848195 0.917352 Li\n0.003558 0.833141 0.170357 Li\n0.348797 0.847454 0.584047 Li\n0.662741 0.833239 0.996149 Li\n0.665613 0.847981 0.249272 Li\n0.332370 0.146885 0.750174 Mn\n0.333364 0.156479 0.250232 Mn\n0.655050 0.143367 0.416640 Mn\n0.656258 0.156646 0.916414 Mn\n0.991866 0.150120 0.083314 Mn\n0.989394 0.156419 0.583093 Mn\n0.678058 0.518332 0.328927 Mn\n0.672429 0.516940 0.837791 Mn\n0.004984 0.518709 0.995606 Mn\n0.006553 0.517536 0.504299 Mn\n0.338159 0.518354 0.662446 Mn\n0.997109 0.827199 0.416648 Mn\n0.347042 0.517799 0.170932 Mn\n0.332368 0.830709 0.083338 Mn\n0.664505 0.829872 0.749728 Mn\n0.657806 0.482635 0.083268 Ni\n0.672578 0.511837 0.583155 Ni\n0.992920 0.490260 0.749947 Ni\n0.005681 0.511862 0.250223 Ni\n0.331739 0.497368 0.416671 Ni\n0.339073 0.511812 0.916469 Ni\n0.328458 0.149898 0.382002 O\n0.309265 0.142827 0.118928 O\n0.312749 0.196670 0.624064 O\n0.368338 0.208385 0.876230 O\n0.666404 0.141930 0.047819 O\n0.661328 0.150872 0.785274 O\n0.673827 0.208516 0.290408 O\n0.701684 0.208596 0.542955 O\n0.004121 0.142608 0.714831 O\n0.639707 0.494282 0.210144 O\n0.688553 0.495800 0.956666 O\n0.650438 0.527668 0.708784 O\n0.988376 0.150998 0.451414 O\n0.979420 0.196838 0.957341 O\n0.699599 0.498955 0.456077 O\n0.050978 0.197200 0.209333 O\n0.958982 0.468686 0.875930 O\n0.022319 0.494835 0.623390 O\n0.966738 0.499720 0.377134 O\n0.042770 0.517419 0.123187 O\n0.291417 0.468071 0.542580 O\n0.959436 0.810668 0.790650 O\n0.997182 0.805774 0.044560 O\n0.343691 0.469170 0.290937 O\n0.308810 0.517686 0.043377 O\n0.014405 0.853801 0.546397 O\n0.006282 0.854469 0.287002 O\n0.364382 0.488721 0.788213 O\n0.329095 0.812529 0.711823 O\n0.301133 0.817026 0.456862 O\n0.351055 0.841244 0.953848 O\n0.322707 0.840246 0.212882 O\n0.681965 0.817544 0.376719 O\n0.641449 0.805159 0.122332 O\n0.680037 0.853787 0.879679 O\n0.683555 0.840863 0.620389 O\n",
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"formula_full": "Li9 Mn15 Ni6 O36",
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"spacegroup": 1
},
{
"id": "mp-1030516",
"created_at": "2022-09-04T14:41:51.027449Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671841 -2.895713 0.000000\n1.671841 2.895713 0.000000\n0.000000 0.000000 38.056017\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.707649 Te\n0.333333 0.666667 0.607470 Te\n0.333333 0.666667 0.093920 Mo\n0.333333 0.666667 0.469622 Mo\n0.666667 0.333333 0.281821 W\n0.666667 0.333333 0.657568 W\n0.666667 0.333333 0.050159 Se\n0.666667 0.333333 0.425874 Se\n0.666667 0.333333 0.137673 Se\n0.666667 0.333333 0.513397 Se\n0.333333 0.666667 0.321790 S\n0.333333 0.666667 0.241804 S\n",
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"formula_full": "Te2 Mo2 W2 Se4 S2",
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"formula_anonymous": "ABCDE2",
"energy": -86.12910206,
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"spacegroup": 156
},
{
"id": "mp-556108",
"created_at": "2022-09-04T14:41:51.013229Z",
"structure_string": "Dy2 Ti2 Cl2 O6\n1.0\n1.961050 4.920753 0.000000\n-1.961050 4.920753 0.000000\n0.000000 2.857483 9.484820\nDy Ti Cl O\n2 2 2 6\ndirect\n0.778331 0.778331 0.204883 Dy\n0.221669 0.221669 0.795117 Dy\n0.618701 0.618701 0.570117 Ti\n0.381299 0.381299 0.429883 Ti\n0.114035 0.114035 0.094787 Cl\n0.885965 0.885965 0.905213 Cl\n0.167827 0.167827 0.564941 O\n0.577856 0.577856 0.375260 O\n0.650648 0.650648 0.747902 O\n0.349352 0.349352 0.252098 O\n0.832173 0.832173 0.435059 O\n0.422144 0.422144 0.624740 O\n",
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],
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"density": 5.330629092150365,
"density_atomic": 0.06555441169411738,
"volume": 183.05404151886907,
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"formula_full": "Dy2 Ti2 Cl2 O6",
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{
"id": "mp-29760",
"created_at": "2022-09-04T14:41:51.021801Z",
"structure_string": "Ca10 P6 O25\n1.0\n4.797480 -8.309480 0.000000\n4.797480 8.309480 0.000000\n0.000000 0.000000 6.900697\nCa P O\n10 6 25\ndirect\n0.333333 0.666667 0.746463 Ca\n0.666667 0.333333 0.743806 Ca\n0.333333 0.666667 0.253537 Ca\n0.275324 0.995637 0.000000 Ca\n0.720313 0.724676 0.000000 Ca\n0.004363 0.279687 0.000000 Ca\n0.769939 0.991871 0.500000 Ca\n0.221932 0.230061 0.500000 Ca\n0.008129 0.778068 0.500000 Ca\n0.666667 0.333333 0.256194 Ca\n0.970734 0.615675 0.000000 P\n0.644941 0.029266 0.000000 P\n0.587598 0.618324 0.500000 P\n0.030726 0.412402 0.500000 P\n0.381676 0.969274 0.500000 P\n0.384325 0.355059 0.000000 P\n0.324816 0.478959 0.000000 O\n0.154143 0.675184 0.000000 O\n0.521041 0.845857 0.000000 O\n0.655407 0.502102 0.500000 O\n0.846695 0.344593 0.500000 O\n0.497898 0.153305 0.500000 O\n0.573619 0.447553 0.000000 O\n0.873935 0.426381 0.000000 O\n0.552447 0.126065 0.000000 O\n0.400191 0.526267 0.500000 O\n0.126076 0.599809 0.500000 O\n0.473733 0.873924 0.500000 O\n0.324182 0.241913 0.821375 O\n0.917731 0.675818 0.178625 O\n0.758087 0.082269 0.178625 O\n0.758087 0.082269 0.821375 O\n0.917731 0.675818 0.821375 O\n0.324182 0.241913 0.178625 O\n0.643552 0.727580 0.682909 O\n0.084028 0.356448 0.317091 O\n0.272420 0.915972 0.317091 O\n0.272420 0.915972 0.682909 O\n0.084028 0.356448 0.682909 O\n0.643552 0.727580 0.317091 O\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Pr2 Fe1 Ge4\n1.0\n0.000000 0.000000 4.282995\n4.331949 0.000000 0.000000\n2.165974 8.156899 0.000000\nPr Fe Ge\n2 1 4\ndirect\n0.250000 0.895389 0.209222 Pr\n0.750000 0.102054 0.795892 Pr\n0.250000 0.694856 0.610289 Fe\n0.250000 0.549808 0.900384 Ge\n0.750000 0.450060 0.099881 Ge\n0.250000 0.252667 0.494666 Ge\n0.750000 0.750167 0.499666 Ge\n",
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{
"id": "mp-1094607",
"created_at": "2022-09-04T14:41:51.071331Z",
"structure_string": "Li4 Mg2\n1.0\n2.699111 4.553562 0.000000\n-2.699111 4.553562 0.000000\n0.000000 3.477162 4.961516\nLi Mg\n4 2\ndirect\n0.249620 0.419801 0.247514 Li\n0.580199 0.750380 0.252486 Li\n0.419801 0.249620 0.747514 Li\n0.750380 0.580199 0.752486 Li\n0.086932 0.913068 0.750000 Mg\n0.913068 0.086932 0.250000 Mg\n",
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{
"id": "mp-1225102",
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"structure_string": "Fe2 Mo4 H14 O22\n1.0\n-0.159366 -5.835538 0.417195\n-10.377499 -0.037714 -2.886058\n0.300802 0.626423 -8.393789\nFe Mo H O\n2 4 14 22\ndirect\n0.499864 0.005271 0.479240 Fe\n0.999158 0.505371 0.978980 Fe\n0.021982 0.108320 0.673315 Mo\n0.521719 0.608308 0.173183 Mo\n0.980505 0.891818 0.313996 Mo\n0.480247 0.391880 0.813822 Mo\n0.836132 0.276799 0.069870 H\n0.336294 0.776722 0.570007 H\n0.101222 0.248878 0.063498 H\n0.601455 0.748735 0.563898 H\n0.666849 0.232053 0.408926 H\n0.166673 0.732123 0.908723 H\n0.436312 0.249350 0.471106 H\n0.936435 0.749457 0.971232 H\n0.328681 0.046086 0.974633 H\n0.828563 0.546034 0.474442 H\n0.548079 0.001367 0.133059 H\n0.048069 0.501425 0.632830 H\n0.962193 0.396733 0.520171 H\n0.462176 0.896727 0.020315 H\n0.994941 0.308442 0.091522 O\n0.495114 0.808352 0.591754 O\n0.504649 0.205135 0.396408 O\n0.004451 0.705274 0.896373 O\n0.094521 0.122409 0.881097 O\n0.594313 0.622281 0.380998 O\n0.438235 0.324717 0.641126 O\n0.938401 0.824766 0.141204 O\n0.981222 0.493643 0.517405 O\n0.481268 0.993630 0.017626 O\n0.774289 0.011607 0.650329 O\n0.274044 0.511645 0.150048 O\n0.268585 0.033028 0.620645 O\n0.768391 0.533052 0.120509 O\n0.729940 0.492003 0.805797 O\n0.230206 0.991898 0.306075 O\n0.206032 0.482046 0.816702 O\n0.706268 0.981956 0.316933 O\n0.941367 0.259134 0.530828 O\n0.441343 0.759185 0.030807 O\n0.545817 0.269237 0.994230 O\n0.045992 0.769102 0.494338 O\n",
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{
"id": "mp-4995",
"created_at": "2022-09-04T14:41:51.076457Z",
"structure_string": "Li4 Sb4 O12\n1.0\n4.991988 0.000000 0.000000\n0.000000 5.270282 0.000000\n0.000000 0.000000 8.608787\nLi Sb O\n4 4 12\ndirect\n0.500000 0.750000 0.805781 Li\n0.000000 0.750000 0.694219 Li\n0.500000 0.250000 0.194219 Li\n0.000000 0.250000 0.305781 Li\n0.500000 0.750000 0.405335 Sb\n0.000000 0.250000 0.905335 Sb\n0.500000 0.250000 0.594665 Sb\n0.000000 0.750000 0.094665 Sb\n0.795035 0.575590 0.918274 O\n0.704965 0.575590 0.581726 O\n0.204965 0.924410 0.918274 O\n0.250000 0.409153 0.750000 O\n0.750000 0.590847 0.250000 O\n0.250000 0.909153 0.250000 O\n0.704965 0.075590 0.418274 O\n0.750000 0.090847 0.750000 O\n0.295035 0.424410 0.418274 O\n0.204965 0.424410 0.081726 O\n0.795035 0.075590 0.081726 O\n0.295035 0.924410 0.581726 O\n",
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"spacegroup": 52
},
{
"id": "mp-1075635",
"created_at": "2022-09-04T14:41:51.082156Z",
"structure_string": "Mg10 Si18\n1.0\n13.178051 0.431544 -3.617350\n-1.420967 6.307702 2.461721\n0.428783 -0.184612 5.711332\nMg Si\n10 18\ndirect\n0.674337 0.239051 0.426508 Mg\n0.383100 0.555594 0.759156 Mg\n0.546353 0.415632 0.648785 Mg\n0.407448 0.678628 0.223776 Mg\n0.619493 0.993266 0.041670 Mg\n0.444851 0.153794 0.165152 Mg\n0.142019 0.473155 0.496559 Mg\n0.921838 0.613019 0.188934 Mg\n0.112118 0.000412 0.444052 Mg\n0.756178 0.701336 0.410313 Mg\n0.121512 0.816239 0.072199 Si\n0.862320 0.345505 0.657363 Si\n0.330080 0.256432 0.477330 Si\n0.690374 0.725686 0.844711 Si\n0.249830 0.150417 0.866243 Si\n0.839593 0.985551 0.949976 Si\n0.244987 0.767846 0.803678 Si\n0.838472 0.144853 0.301874 Si\n0.223887 0.400157 0.073682 Si\n0.568777 0.537099 0.140742 Si\n0.930686 0.901068 0.659113 Si\n0.060839 0.134863 0.872215 Si\n0.276961 0.876071 0.359365 Si\n0.742058 0.391624 0.894054 Si\n0.021140 0.598917 0.775558 Si\n0.009994 0.295195 0.150633 Si\n0.547557 0.863805 0.551057 Si\n0.433004 0.984832 0.745181 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.5187367798411047,
"density_atomic": 0.05673463650459116,
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"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
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"spacegroup": 1
},
{
"id": "mp-1046045",
"created_at": "2022-09-04T14:41:51.113589Z",
"structure_string": "Sr2 Y1 Tl1 Ni2 O7\n1.0\n3.857701 -0.000195 -0.000002\n-0.000195 3.857666 -0.000001\n-0.000003 -0.000004 12.058407\nSr Y Tl Ni O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.789123 Sr\n0.500000 0.500001 0.210892 Sr\n0.499999 0.499998 0.499997 Y\n0.000000 0.000003 0.000007 Tl\n0.999998 0.000000 0.649427 Ni\n0.000001 0.000000 0.350566 Ni\n0.499999 0.999999 0.620160 O\n0.999999 0.499998 0.620154 O\n0.500000 0.999999 0.379830 O\n0.999999 0.500000 0.379837 O\n0.000005 0.999999 0.819704 O\n0.000000 0.000004 0.180300 O\n0.500000 0.500001 0.000004 O\n",
"nsites": 13,
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"elements": [
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"Tl",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sr-Tl-Y",
"density": 6.458125546699186,
"density_atomic": 0.0724436340724153,
"volume": 179.449860107861,
"volume_molar": 8.31286397639883,
"formula_full": "Sr2 Y1 Tl1 Ni2 O7",
"formula_reduced": "Sr2YTlNi2O7",
"formula_anonymous": "ABC2D2E7",
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"energy_uncorrected": -77.65619838,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:30.873000Z",
"spacegroup": 123
}
]
}