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{
"id": "mp-28416",
"created_at": "2022-09-04T14:47:03.353996Z",
"structure_string": "Ce3 Sn7\n1.0\n2.290109 -12.672444 0.000000\n2.290109 12.672444 0.000000\n0.000000 0.000000 4.644508\nCe Sn\n3 7\ndirect\n0.814737 0.185263 0.000000 Ce\n0.185263 0.814737 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.708429 0.291571 0.500000 Sn\n0.291571 0.708429 0.500000 Sn\n0.904022 0.095978 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.404950 0.595050 0.000000 Sn\n0.595050 0.404950 0.000000 Sn\n0.095978 0.904022 0.500000 Sn\n",
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{
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"structure_string": "Bi12 Pb2 Cl6 O17\n1.0\n1.965380 15.157917 0.000000\n-1.965380 15.157917 0.000000\n0.000000 3.516538 12.318273\nBi Pb Cl O\n12 2 6 17\ndirect\n0.642434 0.642434 0.484781 Bi\n0.355137 0.355137 0.511057 Bi\n0.544737 0.544737 0.339704 Bi\n0.460447 0.460447 0.657973 Bi\n0.249598 0.249598 0.378944 Bi\n0.747748 0.747748 0.627171 Bi\n0.147454 0.147454 0.196594 Bi\n0.850918 0.850918 0.760187 Bi\n0.440623 0.440623 0.201249 Bi\n0.561090 0.561090 0.800342 Bi\n0.336405 0.336405 0.056259 Bi\n0.659516 0.659516 0.948372 Bi\n0.049074 0.049074 0.077615 Pb\n0.951534 0.951534 0.924287 Pb\n0.841902 0.841902 0.319718 Cl\n0.163940 0.163940 0.696256 Cl\n0.745906 0.745906 0.197406 Cl\n0.269638 0.269638 0.804112 Cl\n0.940087 0.940087 0.440791 Cl\n0.048543 0.048543 0.570308 Cl\n0.964193 0.964193 0.118076 O\n0.034131 0.034131 0.875882 O\n0.513060 0.513060 0.201167 O\n0.483389 0.483389 0.801704 O\n0.070422 0.070422 0.264863 O\n0.927619 0.927619 0.729604 O\n0.618898 0.618898 0.344257 O\n0.377884 0.377884 0.668713 O\n0.725641 0.725641 0.471543 O\n0.275956 0.275956 0.537378 O\n0.174710 0.174710 0.416156 O\n0.827008 0.827008 0.595446 O\n0.403819 0.403819 0.062374 O\n0.588129 0.588129 0.940663 O\n0.845751 0.845751 0.960728 O\n0.173514 0.173514 0.012059 O\n0.626445 0.626445 0.126258 O\n",
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"elements": [
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"volume": 733.9489904025352,
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"formula_full": "Bi12 Pb2 Cl6 O17",
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"energy": -209.27959507,
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{
"id": "mp-1103979",
"created_at": "2022-09-04T14:43:35.280022Z",
"structure_string": "Nd10 Ru4\n1.0\n3.297630 8.219536 0.000000\n-3.297630 8.219536 0.000000\n0.000000 0.848717 7.338444\nNd Ru\n10 4\ndirect\n0.021195 0.793068 0.914892 Nd\n0.206932 0.978805 0.585108 Nd\n0.978805 0.206932 0.085108 Nd\n0.793068 0.021195 0.414892 Nd\n0.359322 0.206326 0.814861 Nd\n0.793674 0.640678 0.685139 Nd\n0.640678 0.793674 0.185139 Nd\n0.206326 0.359322 0.314861 Nd\n0.579487 0.420513 0.750000 Nd\n0.420513 0.579487 0.250000 Nd\n0.177329 0.601901 0.575574 Ru\n0.398099 0.822671 0.924426 Ru\n0.822671 0.398099 0.424426 Ru\n0.601901 0.177329 0.075574 Ru\n",
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"elements": [
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"density": 7.7083644384648595,
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"volume": 397.8168804510914,
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"formula_full": "Nd10 Ru4",
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{
"id": "mp-17237",
"created_at": "2022-09-04T14:42:21.299555Z",
"structure_string": "Gd6 Ru2 O14\n1.0\n3.690581 -5.338243 0.000000\n3.690581 5.338243 0.000000\n0.000000 0.000000 7.487887\nGd Ru O\n6 2 14\ndirect\n0.478197 0.926177 0.750000 Gd\n0.521803 0.073823 0.250000 Gd\n0.926177 0.478197 0.750000 Gd\n0.073823 0.521803 0.250000 Gd\n0.000000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.587219 0.587219 0.750000 O\n0.412781 0.412781 0.250000 O\n0.843388 0.108154 0.750000 O\n0.156612 0.891846 0.250000 O\n0.108154 0.843388 0.750000 O\n0.891846 0.156612 0.250000 O\n0.438152 0.182821 0.961147 O\n0.561848 0.817179 0.461147 O\n0.182821 0.438152 0.961147 O\n0.817179 0.561848 0.461147 O\n0.438152 0.182821 0.538853 O\n0.561848 0.817179 0.038853 O\n0.817179 0.561848 0.038853 O\n0.182821 0.438152 0.538853 O\n",
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"elements": [
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"density": 7.708511179991971,
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"volume": 295.0409911258938,
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"formula_full": "Gd6 Ru2 O14",
"formula_reduced": "Gd3RuO7",
"formula_anonymous": "AB3C7",
"energy": -241.14664743,
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"updated_at": "2021-11-28T01:35:46.053000Z",
"spacegroup": 63
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{
"id": "mp-1402304",
"created_at": "2022-09-04T14:43:20.257596Z",
"structure_string": "Y1 W1 O3\n1.0\n4.103411 0.000000 0.000000\n0.000000 4.103411 0.000000\n0.000000 0.000000 4.103411\nY W O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 221
},
{
"id": "mp-1219974",
"created_at": "2022-09-04T14:42:05.522229Z",
"structure_string": "Pr1 Ga3 Pd1\n1.0\n-2.130507 2.130507 5.416101\n2.130507 -2.130507 5.416101\n2.130507 2.130507 -5.416101\nPr Ga Pd\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.615613 0.615613 0.000000 Ga\n0.384387 0.384387 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Pd\n",
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"formula_full": "Pr1 Ga3 Pd1",
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"spacegroup": 119
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{
"id": "mp-1221861",
"created_at": "2022-09-04T14:45:10.738036Z",
"structure_string": "Mn8 Fe2 C4\n1.0\n0.000000 4.489070 0.000000\n0.011132 0.000000 5.003440\n5.745395 2.244535 -0.755988\nMn Fe C\n8 2 4\ndirect\n0.805079 0.189442 0.564339 Mn\n0.369418 0.310558 0.435661 Mn\n0.425558 0.750000 0.000000 Mn\n0.571822 0.250000 0.000000 Mn\n0.810200 0.920218 0.197750 Mn\n0.007950 0.579782 0.802250 Mn\n0.182395 0.085016 0.805552 Mn\n0.987947 0.414984 0.194448 Mn\n0.203520 0.811394 0.433629 Fe\n0.637149 0.688606 0.566371 Fe\n0.570524 0.580302 0.226636 C\n0.797160 0.919698 0.773364 C\n0.430160 0.421587 0.770961 C\n0.201120 0.078413 0.229039 C\n",
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"formula_full": "Mn8 Fe2 C4",
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{
"id": "mp-3541",
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"structure_string": "Ce2 Ni2 Ge4\n1.0\n2.111726 -8.305608 0.000000\n2.111726 8.305608 0.000000\n0.000000 0.000000 4.226052\nCe Ni Ge\n2 2 4\ndirect\n0.891779 0.108221 0.250000 Ce\n0.108221 0.891779 0.750000 Ce\n0.681349 0.318651 0.250000 Ni\n0.318651 0.681349 0.750000 Ni\n0.458120 0.541880 0.750000 Ge\n0.541880 0.458120 0.250000 Ge\n0.750238 0.249762 0.750000 Ge\n0.249762 0.750238 0.250000 Ge\n",
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"formula_full": "Ce2 Ni2 Ge4",
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{
"id": "mp-1224022",
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"structure_string": "Ho4 Al4 Fe4\n1.0\n-2.615513 -4.612957 0.000000\n-2.687902 4.654748 0.000000\n0.000000 0.000000 -8.687334\nHo Al Fe\n4 4 4\ndirect\n0.668049 0.333886 0.554371 Ho\n0.336996 0.668558 0.426024 Ho\n0.336996 0.668558 0.073976 Ho\n0.668049 0.333886 0.945629 Ho\n0.990134 0.995384 0.484531 Al\n0.990134 0.995384 0.015469 Al\n0.174021 0.339966 0.750000 Al\n0.173885 0.834090 0.750000 Al\n0.665882 0.833009 0.750000 Fe\n0.824106 0.642969 0.250000 Fe\n0.824041 0.180507 0.250000 Fe\n0.347708 0.173805 0.250000 Fe\n",
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{
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"structure_string": "Cs2 Tm2 Mg1 W4 O16\n1.0\n4.186242 5.140221 -3.489220\n4.620920 -5.541298 -3.543042\n0.137953 -0.044592 -7.538809\nCs Tm Mg W O\n2 2 1 4 16\ndirect\n0.762950 0.133140 0.806466 Cs\n0.226723 0.859254 0.219701 Cs\n0.245549 0.797145 0.745948 Tm\n0.755849 0.200600 0.266789 Tm\n0.991433 0.482992 0.373503 Mg\n0.290208 0.324413 0.696630 W\n0.688433 0.683632 0.306921 W\n0.700777 0.682034 0.802390 W\n0.322186 0.308471 0.188031 W\n0.374770 0.268998 0.921026 O\n0.622855 0.730508 0.061076 O\n0.780984 0.602379 0.559388 O\n0.222114 0.394248 0.440555 O\n0.645099 0.912030 0.629298 O\n0.365115 0.077893 0.372013 O\n0.024320 0.313522 0.901169 O\n0.980910 0.679949 0.103424 O\n0.377149 0.614605 0.562668 O\n0.610242 0.388624 0.442939 O\n0.376333 0.591307 0.959556 O\n0.643569 0.404301 0.030299 O\n0.268304 0.072886 0.758440 O\n0.738415 0.934959 0.235501 O\n0.974467 0.755914 0.702749 O\n0.019576 0.269527 0.297448 O\n",
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"formula_full": "Cs2 Tm2 Mg1 W4 O16",
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{
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"structure_string": "Eu2 Dy1 Sb1 O6\n1.0\n0.000000 -4.192469 -4.192469\n4.192469 0.000000 -4.192469\n4.192469 -4.192469 0.000000\nEu Dy Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737348 0.262652 0.262652 O\n0.262652 0.737348 0.737348 O\n0.737348 0.262652 0.737348 O\n0.262652 0.737348 0.262652 O\n0.737348 0.737348 0.262652 O\n0.262652 0.262652 0.737348 O\n",
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"formula_full": "Eu2 Dy1 Sb1 O6",
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"id": "mp-757777",
"created_at": "2022-09-04T14:39:24.820450Z",
"structure_string": "Li2 Si2 Bi6 O14\n1.0\n4.292384 -7.434626 0.000000\n4.292384 7.434626 0.000000\n0.000000 0.000000 5.224253\nLi Si Bi O\n2 2 6 14\ndirect\n0.000000 0.000000 0.019714 Li\n0.000000 0.000000 0.519714 Li\n0.333333 0.666667 0.173463 Si\n0.666667 0.333333 0.673463 Si\n0.087925 0.732697 0.701181 Bi\n0.267303 0.355228 0.701181 Bi\n0.644772 0.912075 0.701181 Bi\n0.355228 0.087925 0.201181 Bi\n0.732697 0.644772 0.201181 Bi\n0.912075 0.267303 0.201181 Bi\n0.082738 0.855178 0.327803 O\n0.130842 0.531038 0.050131 O\n0.400197 0.869158 0.050131 O\n0.333333 0.666667 0.487278 O\n0.144822 0.227560 0.327803 O\n0.468962 0.599803 0.050131 O\n0.227560 0.082738 0.827803 O\n0.772440 0.917262 0.327803 O\n0.531038 0.400197 0.550131 O\n0.855178 0.772440 0.827803 O\n0.666667 0.333333 0.987278 O\n0.599803 0.130842 0.550131 O\n0.869158 0.468962 0.550131 O\n0.917262 0.144822 0.827803 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 7.708816059696538,
"density_atomic": 0.07197792984369539,
"volume": 333.4355413126984,
"volume_molar": 8.366649017382771,
"formula_full": "Li2 Si2 Bi6 O14",
"formula_reduced": "LiSiBi3O7",
"formula_anonymous": "ABC3D7",
"energy": -158.34121511,
"energy_per_atom": -6.597550629583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.72321511,
"band_gap": 2.6693,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.406000Z",
"spacegroup": 173
}
]
}