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{
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{
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{
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{
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{
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"structure_string": "Lu1 Al8 Fe4\n1.0\n-4.326901 4.326901 2.506573\n4.326901 -4.326901 2.506573\n4.326901 4.326901 -2.506573\nLu Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.339167 0.339167 Al\n0.280644 0.500000 0.780644 Al\n0.500000 0.280644 0.780644 Al\n0.500000 0.719356 0.219356 Al\n0.719356 0.500000 0.219356 Al\n0.000000 0.660833 0.660833 Al\n0.339167 0.000000 0.339167 Al\n0.660833 0.000000 0.660833 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n",
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{
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"structure_string": "V20 Ga2 Ge3 S40\n1.0\n4.852229 10.861519 0.000000\n-4.852229 10.861519 0.000000\n0.000000 10.859782 10.859761\nV Ga Ge S\n20 2 3 40\ndirect\n0.112163 0.920685 0.241943 V\n0.512253 0.320559 0.042231 V\n0.912394 0.720791 0.841571 V\n0.311087 0.121816 0.641447 V\n0.711816 0.521693 0.441558 V\n0.362556 0.753512 0.325938 V\n0.762155 0.153679 0.125426 V\n0.162481 0.554503 0.924640 V\n0.563301 0.953650 0.724789 V\n0.963764 0.353104 0.525355 V\n0.445497 0.837519 0.075360 V\n0.846321 0.237845 0.874574 V\n0.246488 0.637444 0.674062 V\n0.646896 0.036236 0.474645 V\n0.046350 0.436699 0.275211 V\n0.279209 0.087606 0.158429 V\n0.679441 0.487747 0.957769 V\n0.079315 0.887837 0.758057 V\n0.478307 0.288184 0.558442 V\n0.878184 0.688913 0.358553 V\n0.000197 0.599834 0.599964 Ga\n0.400166 0.999803 0.400036 Ga\n0.799982 0.399963 0.200013 Ge\n0.199679 0.800321 0.000000 Ge\n0.600037 0.200018 0.799987 Ge\n0.532481 0.874567 0.148382 S\n0.932396 0.274417 0.948664 S\n0.332660 0.674731 0.747805 S\n0.732726 0.074404 0.548071 S\n0.132697 0.474570 0.348228 S\n0.222747 0.080869 0.044787 S\n0.622420 0.480537 0.844829 S\n0.023011 0.880791 0.644436 S\n0.422724 0.280795 0.444555 S\n0.822764 0.681020 0.244634 S\n0.119209 0.976989 0.355564 S\n0.519463 0.377580 0.155171 S\n0.919131 0.777253 0.955213 S\n0.318980 0.177236 0.755366 S\n0.719205 0.577276 0.555445 S\n0.325269 0.667340 0.252195 S\n0.725583 0.067604 0.051336 S\n0.125433 0.467519 0.851618 S\n0.525430 0.867303 0.651772 S\n0.925596 0.267274 0.451929 S\n0.844790 0.172540 0.745786 S\n0.247170 0.572196 0.545210 S\n0.646996 0.972843 0.344854 S\n0.045224 0.372869 0.145351 S\n0.445085 0.772736 0.945627 S\n0.118241 0.990390 0.836861 S\n0.518594 0.390230 0.636759 S\n0.917868 0.792162 0.435280 S\n0.317450 0.192532 0.235004 S\n0.718017 0.590901 0.036645 S\n0.207838 0.082132 0.564720 S\n0.609770 0.481406 0.363241 S\n0.009610 0.881759 0.163139 S\n0.409099 0.281983 0.963355 S\n0.807468 0.682550 0.764996 S\n0.027157 0.353004 0.655146 S\n0.427804 0.752830 0.454790 S\n0.827460 0.155210 0.254214 S\n0.227264 0.554915 0.054373 S\n0.627131 0.954776 0.854649 S\n",
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{
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{
"id": "mp-1047801",
"created_at": "2022-09-04T14:39:06.244784Z",
"structure_string": "Mg2 P6 W6 O26\n1.0\n6.692321 0.000000 0.000000\n0.000000 7.919906 0.000000\n0.000000 1.603582 10.339989\nMg P W O\n2 6 6 26\ndirect\n0.750000 0.396099 0.181595 Mg\n0.250000 0.603901 0.818405 Mg\n0.250000 0.783798 0.508217 P\n0.750000 0.216202 0.491783 P\n0.250000 0.266490 0.765107 P\n0.750000 0.733510 0.234893 P\n0.750000 0.676117 0.896843 P\n0.250000 0.323883 0.103157 P\n0.250000 0.642655 0.206410 W\n0.750000 0.357345 0.793590 W\n0.250000 0.232286 0.434119 W\n0.500000 0.000000 0.000000 W\n0.750000 0.767714 0.565881 W\n0.000000 0.000000 0.000000 W\n0.750000 0.634544 0.754591 O\n0.568653 0.256847 0.397839 O\n0.250000 0.196065 0.639806 O\n0.551744 0.771494 0.910553 O\n0.750000 0.340271 0.592691 O\n0.750000 0.113614 0.897269 O\n0.250000 0.659729 0.407309 O\n0.051744 0.228506 0.089447 O\n0.250000 0.968228 0.436892 O\n0.750000 0.031772 0.563108 O\n0.072779 0.388285 0.784880 O\n0.250000 0.886386 0.102731 O\n0.572779 0.611715 0.215120 O\n0.750000 0.492036 0.977597 O\n0.750000 0.803935 0.360194 O\n0.448256 0.228506 0.089447 O\n0.931347 0.256847 0.397839 O\n0.431347 0.743153 0.602161 O\n0.427221 0.388285 0.784880 O\n0.250000 0.365456 0.245409 O\n0.750000 0.891117 0.123147 O\n0.250000 0.108883 0.876853 O\n0.927221 0.611715 0.215120 O\n0.948256 0.771494 0.910553 O\n0.068653 0.743153 0.602161 O\n0.250000 0.507964 0.022403 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-P-W",
"density": 5.312908011436249,
"density_atomic": 0.07298659842533158,
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"volume_molar": 8.251022639671184,
"formula_full": "Mg2 P6 W6 O26",
"formula_reduced": "MgP3W3O13",
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"energy_per_atom": -8.353963479499999,
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"formation_energy": null,
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"energy_uncorrected": -289.66853918,
"band_gap": 0.9504,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.331000Z",
"spacegroup": 11
},
{
"id": "mp-23716",
"created_at": "2022-09-04T14:39:05.883125Z",
"structure_string": "Ca4 Mn2 As4 H8 O20\n1.0\n13.167344 0.000000 0.000000\n0.000000 5.791706 0.000000\n0.000000 1.852983 5.658882\nCa Mn As H O\n4 2 4 8 20\ndirect\n0.880003 0.758395 0.568744 Ca\n0.380003 0.741605 0.431256 Ca\n0.119997 0.241605 0.431256 Ca\n0.619997 0.258395 0.568744 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.877852 0.428746 0.223936 As\n0.377852 0.071254 0.776064 As\n0.122148 0.571254 0.776064 As\n0.622148 0.928746 0.223936 As\n0.710422 0.498585 0.893928 H\n0.210422 0.001415 0.106072 H\n0.289578 0.501415 0.106072 H\n0.789578 0.998585 0.893928 H\n0.655921 0.694922 0.683819 H\n0.155921 0.805078 0.316181 H\n0.344079 0.305078 0.316181 H\n0.844079 0.194922 0.683819 H\n0.643100 0.531659 0.803721 O\n0.143100 0.968341 0.196279 O\n0.961881 0.651260 0.247290 O\n0.461881 0.848740 0.752710 O\n0.038119 0.348740 0.752710 O\n0.538119 0.151260 0.247290 O\n0.945739 0.158248 0.288269 O\n0.445739 0.341752 0.711731 O\n0.054261 0.841752 0.711731 O\n0.554261 0.658248 0.288269 O\n0.825242 0.502098 0.949804 O\n0.325242 0.997902 0.050196 O\n0.174758 0.497902 0.050196 O\n0.674758 0.002098 0.949804 O\n0.793426 0.417376 0.450186 O\n0.293426 0.082624 0.549814 O\n0.206574 0.582624 0.549814 O\n0.706574 0.917376 0.450186 O\n0.856900 0.031659 0.803721 O\n0.356900 0.468341 0.196279 O\n",
"nsites": 38,
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"elements": [
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"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Mn-O",
"density": 3.4550498793785867,
"density_atomic": 0.08805383364692952,
"volume": 431.55418027986195,
"volume_molar": 6.839157945294065,
"formula_full": "Ca4 Mn2 As4 H8 O20",
"formula_reduced": "Ca2MnAs2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -250.86050088,
"energy_per_atom": -6.601592128421053,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -233.78450088,
"band_gap": 2.2674,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.786000Z",
"spacegroup": 14
},
{
"id": "mp-752664",
"created_at": "2022-09-04T14:39:07.364799Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n5.135323 0.000958 -0.001702\n-2.570419 1.481483 7.909760\n2.568231 -4.446103 -0.000741\nLi Co P O\n2 2 2 8\ndirect\n0.162283 0.487448 0.162433 Li\n0.413432 0.239796 0.413324 Li\n0.018667 0.056143 0.018746 Co\n0.556741 0.670308 0.556804 Co\n0.874101 0.622473 0.874097 P\n0.701368 0.103913 0.701373 P\n0.145764 0.555732 0.572021 O\n0.003431 0.170860 0.737869 O\n0.429682 0.170619 0.003425 O\n0.637448 0.911532 0.637167 O\n0.837720 0.555753 0.145805 O\n0.571993 0.555550 0.837663 O\n0.737682 0.170621 0.429684 O\n0.938216 0.814840 0.938117 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.9578458468068654,
"density_atomic": 0.07752029376481681,
"volume": 180.5978708294577,
"volume_molar": 7.76846999350923,
"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -101.22974617,
"energy_per_atom": -7.2306961549999995,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 2.4001,
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"updated_at": "2021-11-28T01:34:30.070000Z",
"spacegroup": 148
}
]
}