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{
"id": "mp-1210469",
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"elements": [
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],
"chemical_system": "Ba-Ge-O-Rb",
"density": 4.794034256584495,
"density_atomic": 0.07111093744816481,
"volume": 2446.8809756141177,
"volume_molar": 8.468656125353071,
"formula_full": "Rb12 Ba6 Ge48 O108",
"formula_reduced": "Rb2Ba(Ge4O9)2",
"formula_anonymous": "AB2C8D18",
"energy": -1170.82368407,
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"updated_at": "2021-11-28T01:35:39.276000Z",
"spacegroup": 165
},
{
"id": "mp-1199428",
"created_at": "2022-09-04T14:48:11.728915Z",
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"formula_full": "K12 In6 H24 N32 O108",
"formula_reduced": "K6In3H12(N8O27)2",
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"updated_at": "2021-11-28T01:38:27.002000Z",
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},
{
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"created_at": "2022-09-04T14:42:48.075784Z",
"structure_string": "Sc20 Co24 Sn72\n1.0\n13.521679 0.000000 0.000000\n0.000000 13.521679 0.000000\n-6.760839 -6.760839 13.380526\nSc Co Sn\n20 24 72\ndirect\n0.625000 0.875000 0.250000 Sc\n0.125000 0.375000 0.250000 Sc\n0.375000 0.125000 0.750000 Sc\n0.875000 0.625000 0.750000 Sc\n0.059640 0.808552 0.382969 Sc\n0.823329 0.308552 0.382969 Sc\n0.308552 0.559640 0.882969 Sc\n0.074417 0.059640 0.882969 Sc\n0.940360 0.191448 0.617031 Sc\n0.176671 0.691448 0.617031 Sc\n0.691448 0.440360 0.117031 Sc\n0.925583 0.940360 0.117031 Sc\n0.559640 0.574417 0.382969 Sc\n0.323329 0.074417 0.382969 Sc\n0.808552 0.323329 0.882969 Sc\n0.574417 0.823329 0.882969 Sc\n0.440360 0.425583 0.617031 Sc\n0.676671 0.925583 0.617031 Sc\n0.191448 0.676671 0.117031 Sc\n0.425583 0.176671 0.117031 Sc\n0.369154 0.874490 0.250139 Co\n0.380986 0.374490 0.250139 Co\n0.374490 0.869154 0.750139 Co\n0.875650 0.369154 0.750139 Co\n0.630846 0.125510 0.749861 Co\n0.619014 0.625510 0.749861 Co\n0.625510 0.130846 0.249861 Co\n0.124350 0.630846 0.249861 Co\n0.869154 0.375650 0.250139 Co\n0.880986 0.875650 0.250139 Co\n0.874490 0.880986 0.750139 Co\n0.375650 0.380986 0.750139 Co\n0.130846 0.624350 0.749861 Co\n0.119014 0.124350 0.749861 Co\n0.125510 0.119014 0.249861 Co\n0.624350 0.619014 0.249861 Co\n0.247215 0.997215 0.494430 Co\n0.747215 0.497215 0.494430 Co\n0.497215 0.747215 0.994430 Co\n0.997215 0.247215 0.994430 Co\n0.752785 0.002785 0.505570 Co\n0.252785 0.502785 0.505570 Co\n0.502785 0.252785 0.005570 Co\n0.002785 0.752785 0.005570 Co\n0.298001 0.548001 0.250000 Sn\n0.451999 0.048001 0.250000 Sn\n0.048001 0.798001 0.750000 Sn\n0.201999 0.298001 0.750000 Sn\n0.701999 0.451999 0.750000 Sn\n0.548001 0.951999 0.750000 Sn\n0.951999 0.201999 0.250000 Sn\n0.798001 0.701999 0.250000 Sn\n0.366787 0.793061 0.078144 Sn\n0.211356 0.293061 0.078144 Sn\n0.293061 0.866787 0.578144 Sn\n0.785082 0.366787 0.578144 Sn\n0.633213 0.206939 0.921856 Sn\n0.788644 0.706939 0.921856 Sn\n0.706939 0.133213 0.421856 Sn\n0.214918 0.633213 0.421856 Sn\n0.866787 0.285082 0.078144 Sn\n0.711356 0.785082 0.078144 Sn\n0.793061 0.711356 0.578144 Sn\n0.285082 0.211356 0.578144 Sn\n0.133213 0.714918 0.921856 Sn\n0.288644 0.214918 0.921856 Sn\n0.206939 0.288644 0.421856 Sn\n0.714918 0.788644 0.421856 Sn\n0.537791 0.957067 0.422012 Sn\n0.384221 0.457067 0.422012 Sn\n0.457067 0.037791 0.922012 Sn\n0.964945 0.537791 0.922012 Sn\n0.462209 0.042933 0.577988 Sn\n0.615779 0.542933 0.577988 Sn\n0.542933 0.962209 0.077988 Sn\n0.035055 0.462209 0.077988 Sn\n0.037791 0.464945 0.422012 Sn\n0.884221 0.964945 0.422012 Sn\n0.957067 0.884221 0.922012 Sn\n0.464945 0.384221 0.922012 Sn\n0.962209 0.535055 0.577988 Sn\n0.115779 0.035055 0.577988 Sn\n0.042933 0.115779 0.077988 Sn\n0.535055 0.615779 0.077988 Sn\n0.451309 0.701309 0.250000 Sn\n0.298691 0.201309 0.250000 Sn\n0.201309 0.951309 0.750000 Sn\n0.048691 0.451309 0.750000 Sn\n0.548691 0.298691 0.750000 Sn\n0.701309 0.798691 0.750000 Sn\n0.798691 0.048691 0.250000 Sn\n0.951309 0.548691 0.250000 Sn\n0.258014 0.830269 0.338926 Sn\n0.580912 0.330269 0.338926 Sn\n0.330269 0.758014 0.838926 Sn\n0.008657 0.258014 0.838926 Sn\n0.741986 0.169731 0.661074 Sn\n0.419088 0.669731 0.661074 Sn\n0.669731 0.241986 0.161074 Sn\n0.991343 0.741986 0.161074 Sn\n0.758014 0.508657 0.338926 Sn\n0.080912 0.008657 0.338926 Sn\n0.830269 0.080912 0.838926 Sn\n0.508657 0.580912 0.838926 Sn\n0.241986 0.491343 0.661074 Sn\n0.919088 0.991343 0.661074 Sn\n0.169731 0.919088 0.161074 Sn\n0.491343 0.419088 0.161074 Sn\n0.250000 0.968680 0.000000 Sn\n0.250000 0.468680 0.000000 Sn\n0.468680 0.750000 0.500000 Sn\n0.531320 0.250000 0.500000 Sn\n0.750000 0.031320 0.000000 Sn\n0.750000 0.531320 0.000000 Sn\n0.968680 0.750000 0.500000 Sn\n0.031320 0.250000 0.500000 Sn\n",
"nsites": 116,
"nelements": 3,
"elements": [
"Sc",
"Co",
"Sn"
],
"chemical_system": "Co-Sc-Sn",
"density": 7.371737854158678,
"density_atomic": 0.047415852094520344,
"volume": 2446.4392154919356,
"volume_molar": 12.700690790065867,
"formula_full": "Sc20 Co24 Sn72",
"formula_reduced": "Sc5(CoSn3)6",
"formula_anonymous": "A5B6C18",
"energy": -622.55973156,
"energy_per_atom": -5.366894237586207,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -622.55973156,
"band_gap": 0.0193999999999991,
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"is_magnetic": false,
"total_magnetization": 2.5002913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.407000Z",
"spacegroup": 142
},
{
"id": "mp-667292",
"created_at": "2022-09-04T14:42:56.189098Z",
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0.643553 Si\n0.901728 0.850279 0.323268 Si\n0.150876 0.186635 0.094171 Si\n0.857414 0.630844 0.423720 Si\n0.403861 0.902955 0.149941 Si\n0.401728 0.649721 0.676732 Si\n0.184645 0.403469 0.356447 Si\n0.389085 0.337268 0.392568 Si\n0.903861 0.597045 0.850059 Si\n0.096139 0.402955 0.149941 Si\n0.680182 0.431578 0.109249 Si\n0.315355 0.903469 0.356447 Si\n0.349124 0.686635 0.094171 Si\n0.110953 0.636411 0.900703 Si\n0.684645 0.096531 0.643553 Si\n0.142586 0.369156 0.576280 Si\n0.849124 0.813365 0.905829 Si\n0.357414 0.869156 0.576280 Si\n0.138408 0.624218 0.130837 Si\n0.610915 0.662732 0.607432 Si\n0.650876 0.313365 0.905829 Si\n0.642586 0.130844 0.423720 Si\n0.859893 0.052475 0.408651 Si\n0.640107 0.552475 0.408651 Si\n0.889047 0.363589 0.099297 Si\n0.180182 0.068422 0.890751 Si\n0.110915 0.837268 0.392568 Si\n0.140107 0.947525 0.591349 Si\n0.361592 0.124218 0.130837 Si\n0.359893 0.447525 0.591349 Si\n0.819818 0.931578 0.109249 Si\n0.610953 0.863589 0.099297 Si\n0.389047 0.136411 0.900703 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O\n0.073537 0.122542 0.156888 O\n0.817000 0.478129 0.628968 O\n0.370428 0.810399 0.078965 O\n0.943179 0.556152 0.396816 O\n0.891516 0.633646 0.732133 O\n0.391516 0.866354 0.267867 O\n0.560402 0.849550 0.786470 O\n0.743212 0.820995 0.850080 O\n0.256788 0.179005 0.149920 O\n0.556821 0.056152 0.396816 O\n0.799093 0.444725 0.115637 O\n0.056821 0.443848 0.603184 O\n0.700907 0.944725 0.115637 O\n0.871015 0.038494 0.092120 O\n0.931705 0.104177 0.329906 O\n0.642434 0.426598 0.405348 O\n0.683000 0.978129 0.628968 O\n0.019313 0.862725 0.314943 O\n0.247217 0.414323 0.610698 O\n0.200907 0.555275 0.884363 O\n0.658960 0.348248 0.022863 O\n0.573537 0.377458 0.843112 O\n0.443179 0.943848 0.603184 O\n0.835905 0.498978 0.877115 O\n0.866769 0.737451 0.356165 O\n0.605289 0.774232 0.559966 O\n0.439598 0.150450 0.213530 O\n0.164095 0.501022 0.122885 O\n0.484081 0.065130 0.873396 O\n0.394711 0.225768 0.440034 O\n0.183000 0.521871 0.371032 O\n0.870428 0.689601 0.921035 O\n0.351182 0.836314 0.457086 O\n0.881506 0.266456 0.171044 O\n",
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"nelements": 4,
"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 2.3625212477469737,
"density_atomic": 0.06542524304864761,
"volume": 2445.5392528084362,
"volume_molar": 9.204613509073518,
"formula_full": "K16 Mg8 Si40 O96",
"formula_reduced": "K2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1222.05329718,
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"energy_uncorrected": -1156.10129718,
"band_gap": 4.8799,
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"updated_at": "2021-11-28T01:36:00.371000Z",
"spacegroup": 14
},
{
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"structure_string": "Cs20 Sb32\n1.0\n11.660383 0.000000 0.000000\n0.000000 7.470681 0.000000\n0.000000 3.269997 28.020275\nCs Sb\n20 32\ndirect\n0.570907 0.476808 0.426138 Cs\n0.396924 0.742525 0.978711 Cs\n0.807512 0.236170 0.690106 Cs\n0.603076 0.257475 0.021289 Cs\n0.536456 0.713501 0.257612 Cs\n0.192488 0.763830 0.309894 Cs\n0.813910 0.974375 0.377745 Cs\n0.963544 0.713501 0.757612 Cs\n0.686090 0.974375 0.877745 Cs\n0.692488 0.236170 0.190106 Cs\n0.186090 0.025625 0.622255 Cs\n0.313910 0.025625 0.122255 Cs\n0.463544 0.286499 0.742388 Cs\n0.307512 0.763830 0.809894 Cs\n0.929093 0.476808 0.926138 Cs\n0.103076 0.742525 0.478711 Cs\n0.429093 0.523192 0.573862 Cs\n0.896924 0.257475 0.521289 Cs\n0.070907 0.523192 0.073862 Cs\n0.036456 0.286499 0.242388 Cs\n0.699985 0.484724 0.816493 Sb\n0.752332 0.760921 0.524391 Sb\n0.142192 0.304701 0.837032 Sb\n0.129267 0.195286 0.744113 Sb\n0.639100 0.808516 0.112818 Sb\n0.524900 0.013267 0.625306 Sb\n0.642192 0.695299 0.662968 Sb\n0.596999 0.060940 0.527628 Sb\n0.199985 0.515276 0.683507 Sb\n0.975100 0.013267 0.125306 Sb\n0.139100 0.191484 0.387182 Sb\n0.800015 0.484724 0.316493 Sb\n0.370733 0.195286 0.244113 Sb\n0.300015 0.515276 0.183507 Sb\n0.475100 0.986733 0.374694 Sb\n0.039105 0.531343 0.608911 Sb\n0.252332 0.239079 0.975609 Sb\n0.247668 0.239079 0.475609 Sb\n0.860900 0.808516 0.612818 Sb\n0.857808 0.695299 0.162968 Sb\n0.629267 0.804714 0.755887 Sb\n0.870733 0.804714 0.255887 Sb\n0.403001 0.939060 0.472372 Sb\n0.460895 0.531343 0.108911 Sb\n0.903001 0.060940 0.027628 Sb\n0.539105 0.468657 0.891089 Sb\n0.024900 0.986733 0.874694 Sb\n0.096999 0.939060 0.972372 Sb\n0.360900 0.191484 0.887182 Sb\n0.960895 0.468657 0.391089 Sb\n0.747668 0.760921 0.024391 Sb\n0.357808 0.304701 0.337032 Sb\n",
"nsites": 52,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cs-Sb",
"density": 4.459011189407885,
"density_atomic": 0.02130384248734117,
"volume": 2440.8742240231363,
"volume_molar": 28.267861835621346,
"formula_full": "Cs20 Sb32",
"formula_reduced": "Cs5Sb8",
"formula_anonymous": "A5B8",
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"energy_uncorrected": -168.3566172,
"band_gap": 0.5026999999999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.404000Z",
"spacegroup": 14
},
{
"id": "mp-558739",
"created_at": "2022-09-04T14:48:10.515087Z",
"structure_string": "Rb8 Sb16 Au24 S40\n1.0\n7.158204 0.000000 0.000000\n0.000000 12.796827 0.000000\n0.000000 0.000000 26.644982\nRb Sb Au S\n8 16 24 40\ndirect\n0.000000 0.322210 0.983468 Rb\n0.000000 0.677790 0.016532 Rb\n0.500000 0.838583 0.930719 Rb\n0.500000 0.822210 0.516532 Rb\n0.000000 0.338583 0.569281 Rb\n0.000000 0.661417 0.430719 Rb\n0.500000 0.161417 0.069281 Rb\n0.500000 0.177790 0.483468 Rb\n0.000000 0.967164 0.625377 Sb\n0.500000 0.932952 0.345878 Sb\n0.000000 0.952407 0.116344 Sb\n0.000000 0.432952 0.154122 Sb\n0.000000 0.032836 0.374623 Sb\n0.000000 0.047593 0.883656 Sb\n0.000000 0.567048 0.845878 Sb\n0.500000 0.182042 0.895544 Sb\n0.500000 0.817958 0.104456 Sb\n0.500000 0.067048 0.654122 Sb\n0.500000 0.452407 0.383656 Sb\n0.500000 0.547593 0.616344 Sb\n0.500000 0.532836 0.125377 Sb\n0.000000 0.682042 0.604456 Sb\n0.000000 0.317958 0.395544 Sb\n0.500000 0.467164 0.874623 Sb\n0.000000 0.193629 0.180884 Au\n0.750861 0.014185 0.766618 Au\n0.253462 0.185698 0.306197 Au\n0.246538 0.685698 0.193803 Au\n0.249139 0.014185 0.766618 Au\n0.750861 0.985815 0.233382 Au\n0.500000 0.693629 0.319116 Au\n0.249139 0.985815 0.233382 Au\n0.746538 0.185698 0.306197 Au\n0.500000 0.231370 0.212769 Au\n0.253462 0.814302 0.693803 Au\n0.500000 0.768630 0.787231 Au\n0.250861 0.514185 0.733382 Au\n0.250861 0.485815 0.266618 Au\n0.000000 0.268630 0.712769 Au\n0.500000 0.306371 0.680884 Au\n0.000000 0.731370 0.287231 Au\n0.246538 0.314302 0.806197 Au\n0.746538 0.814302 0.693803 Au\n0.000000 0.806371 0.819116 Au\n0.749139 0.485815 0.266618 Au\n0.753462 0.685698 0.193803 Au\n0.749139 0.514185 0.733382 Au\n0.753462 0.314302 0.806197 Au\n0.250474 0.085565 0.589184 S\n0.000000 0.913578 0.278775 S\n0.000000 0.139365 0.097213 S\n0.249853 0.593790 0.553477 S\n0.749853 0.906210 0.053477 S\n0.000000 0.086422 0.721225 S\n0.500000 0.758736 0.237165 S\n0.500000 0.586422 0.778775 S\n0.750474 0.414435 0.089184 S\n0.249526 0.585565 0.910816 S\n0.500000 0.661983 0.049585 S\n0.500000 0.360635 0.597213 S\n0.000000 0.258736 0.262835 S\n0.000000 0.741264 0.737165 S\n0.000000 0.860635 0.902787 S\n0.749526 0.914435 0.410816 S\n0.249526 0.414435 0.089184 S\n0.249853 0.406210 0.446523 S\n0.500000 0.134960 0.358205 S\n0.749526 0.085565 0.589184 S\n0.250147 0.906210 0.053477 S\n0.500000 0.944711 0.812387 S\n0.750147 0.406210 0.446523 S\n0.000000 0.161983 0.450415 S\n0.750474 0.585565 0.910816 S\n0.500000 0.865040 0.641795 S\n0.000000 0.634960 0.141795 S\n0.750147 0.593790 0.553477 S\n0.250147 0.093790 0.946523 S\n0.500000 0.055289 0.187613 S\n0.749853 0.093790 0.946523 S\n0.500000 0.241264 0.762835 S\n0.500000 0.413578 0.221225 S\n0.000000 0.838017 0.549585 S\n0.250474 0.914435 0.410816 S\n0.000000 0.444711 0.687613 S\n0.500000 0.639365 0.402787 S\n0.000000 0.365040 0.858205 S\n0.500000 0.338017 0.950415 S\n0.000000 0.555289 0.312387 S\n",
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"nelements": 4,
"elements": [
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"Au",
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],
"chemical_system": "Au-Rb-S-Sb",
"density": 5.8793116895723365,
"density_atomic": 0.036054615720746294,
"volume": 2440.7415871961066,
"volume_molar": 16.702828860091778,
"formula_full": "Rb8 Sb16 Au24 S40",
"formula_reduced": "RbSb2Au3S5",
"formula_anonymous": "AB2C3D5",
"energy": -371.43661062,
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"updated_at": "2021-11-28T01:38:23.892000Z",
"spacegroup": 58
}
]
}