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{
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{
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{
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"structure_string": "Tl4 P20\n1.0\n6.545238 0.000000 0.000000\n0.000000 7.028703 0.000000\n0.000000 0.000000 12.330646\nTl P\n4 20\ndirect\n0.500000 0.014823 0.341028 Tl\n0.500000 0.985176 0.841028 Tl\n0.000000 0.777761 0.499480 Tl\n0.000000 0.222239 -0.000520 Tl\n0.000000 0.345726 0.508592 P\n0.000000 0.654274 0.008592 P\n0.000000 0.170343 0.358931 P\n0.000000 0.829657 0.858931 P\n0.000000 0.383394 0.228427 P\n0.000000 0.616606 0.728427 P\n0.252736 0.592082 0.261601 P\n0.747264 0.407917 0.761601 P\n0.747264 0.592082 0.261601 P\n0.249797 0.785622 0.111300 P\n0.500000 0.339970 0.510670 P\n0.750203 0.214378 0.611300 P\n0.750203 0.785622 0.111300 P\n0.249797 0.214378 0.611300 P\n0.500000 0.613980 0.716784 P\n0.500000 0.386020 0.216784 P\n0.500000 0.646810 0.541988 P\n0.500000 0.353190 0.041988 P\n0.252736 0.407917 0.761601 P\n0.500000 0.660030 0.010670 P\n",
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{
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"updated_at": "2022-09-04T14:37:40.109123Z",
"structure_string": "Er8 Si12 Rh4\n1.0\n4.080850 -7.068239 0.000000\n4.080850 7.068239 0.000000\n0.000000 0.000000 7.786019\nEr Si Rh\n8 12 4\ndirect\n0.508822 0.491178 0.250000 Er\n0.508822 0.017643 0.250000 Er\n0.017643 0.508822 0.750000 Er\n0.491178 0.508822 0.750000 Er\n0.491178 0.982357 0.750000 Er\n0.982357 0.491178 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.000000 0.000000 0.250000 Er\n0.166925 0.333850 0.000440 Si\n0.833075 0.666150 0.500440 Si\n0.833075 0.166925 0.500440 Si\n0.166925 0.833075 0.000440 Si\n0.666150 0.833075 0.000440 Si\n0.333850 0.166925 0.999560 Si\n0.833075 0.166925 0.999560 Si\n0.333850 0.166925 0.500440 Si\n0.166925 0.833075 0.499560 Si\n0.666150 0.833075 0.499560 Si\n0.166925 0.333850 0.499560 Si\n0.833075 0.666150 0.999560 Si\n0.666667 0.333333 0.533588 Rh\n0.333333 0.666667 0.033588 Rh\n0.666667 0.333333 0.966412 Rh\n0.333333 0.666667 0.466412 Rh\n",
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{
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"created_at": "2022-09-04T14:37:40.071877Z",
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"structure_string": "Li8 B4 Pd12\n1.0\n6.810537 -0.000000 -0.000000\n0.000000 6.810537 -0.000000\n0.000000 0.000000 6.810537\nLi B Pd\n8 4 12\ndirect\n0.303766 0.303766 0.303766 Li\n0.053765 0.446235 0.553766 Li\n0.553766 0.053765 0.446235 Li\n0.446235 0.553766 0.053765 Li\n0.196235 0.696235 0.803766 Li\n0.946235 0.946235 0.946235 Li\n0.803766 0.196235 0.696235 Li\n0.696235 0.803766 0.196235 Li\n0.625000 0.625000 0.625000 B\n0.125000 0.875000 0.375000 B\n0.875000 0.375000 0.125000 B\n0.375000 0.125000 0.875000 B\n0.125000 0.306750 0.943251 Pd\n0.193251 0.056750 0.625000 Pd\n0.443251 0.375000 0.693251 Pd\n0.056750 0.625000 0.193251 Pd\n0.943251 0.125000 0.306750 Pd\n0.306750 0.943251 0.125000 Pd\n0.693251 0.443251 0.375000 Pd\n0.556750 0.875000 0.806750 Pd\n0.625000 0.193251 0.056750 Pd\n0.375000 0.693251 0.443251 Pd\n0.875000 0.806750 0.556750 Pd\n0.806750 0.556750 0.875000 Pd\n",
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{
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"created_at": "2022-09-04T14:38:02.189794Z",
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"structure_string": "Si12 P12\n1.0\n3.552551 0.000000 0.000000\n-1.776276 10.378144 0.000000\n0.000000 0.000000 13.750400\nSi P\n12 12\ndirect\n0.171065 0.342130 0.737479 Si\n0.798380 0.596761 0.665154 Si\n0.204577 0.409157 0.336868 Si\n0.795421 0.590842 0.836868 Si\n0.566971 0.133944 0.352011 Si\n0.433027 0.866056 0.852011 Si\n0.201619 0.403238 0.165154 Si\n0.436059 0.872122 0.680123 Si\n0.939535 0.879073 0.279847 Si\n0.060463 0.120927 0.779847 Si\n0.828934 0.657869 0.237479 Si\n0.563939 0.127878 0.180123 Si\n0.310025 0.620052 0.134842 P\n0.689974 0.379948 0.634842 P\n0.458627 0.917256 0.382520 P\n0.541371 0.082743 0.882520 P\n0.655118 0.310236 0.086784 P\n0.768529 0.537059 0.379833 P\n0.231469 0.462941 0.879833 P\n-0.000157 -0.000313 0.137105 P\n0.000157 0.000313 0.637105 P\n0.886527 0.773057 0.930393 P\n0.344880 0.689764 0.586784 P\n0.113471 0.226942 0.430393 P\n",
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{
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"structure_string": "P24\n1.0\n5.432660 0.010771 -0.884853\n-2.172194 10.559686 -0.870171\n0.060478 -0.058874 10.909360\nP\n24\ndirect\n0.084468 -0.008951 0.173026 P\n0.801623 0.490817 0.634275 P\n0.198379 0.509184 0.365726 P\n0.079349 0.365728 0.632999 P\n0.920652 0.634273 0.367002 P\n0.693382 0.300150 0.524266 P\n0.306620 0.699851 0.475735 P\n0.634768 0.679443 0.018078 P\n0.365234 0.320557 0.981923 P\n0.493131 0.679563 0.816273 P\n0.506870 0.320438 0.183727 P\n0.415931 0.822957 0.956556 P\n0.584070 0.177043 0.043445 P\n0.225842 0.621366 0.943396 P\n0.774159 0.378635 0.056604 P\n0.762662 0.987191 0.623851 P\n0.237339 0.012809 0.376149 P\n-0.009136 0.853197 0.699839 P\n0.009138 0.146804 0.300161 P\n0.173038 0.052756 0.691759 P\n0.826964 0.947244 0.308242 P\n0.915533 0.008951 0.826975 P\n0.243566 0.681854 0.268239 P\n0.756435 0.318147 0.731762 P\n",
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{
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"structure_string": "Ag8 Bi4 O12\n1.0\n6.145028 -0.000000 0.000000\n-0.000000 6.274408 0.000000\n0.000000 0.000000 9.805283\nAg Bi O\n8 4 12\ndirect\n0.720675 0.750000 0.250000 Ag\n0.500000 0.000000 0.500000 Ag\n0.220675 0.750000 0.750000 Ag\n0.779326 0.250000 0.250000 Ag\n0.000000 0.000000 0.500000 Ag\n0.279326 0.250000 0.750000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.750000 0.000000 0.896051 Bi\n0.250000 0.000000 0.103949 Bi\n0.250000 0.500000 0.396051 Bi\n0.750000 0.500000 0.603948 Bi\n0.860418 0.750000 0.750000 O\n0.434291 0.686274 0.564605 O\n0.565709 0.186274 0.064605 O\n0.934292 0.813726 0.064605 O\n0.434291 0.813726 0.935395 O\n0.934292 0.686274 0.435395 O\n0.360418 0.750000 0.250000 O\n0.065709 0.186274 0.935395 O\n0.139582 0.250000 0.250000 O\n0.639582 0.250000 0.750000 O\n0.565709 0.313726 0.435395 O\n0.065709 0.313726 0.564605 O\n",
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{
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"structure_string": "Sr4 Be4 F16\n1.0\n0.000000 5.383236 0.025358\n8.236757 0.000000 0.000000\n0.000000 -5.218972 -6.854755\nSr Be F\n4 4 16\ndirect\n0.031446 0.308031 0.331052 Sr\n0.968555 0.808031 0.168948 Sr\n0.968555 0.691969 0.668948 Sr\n0.031447 0.191969 0.831053 Sr\n0.431377 0.953590 0.683628 Be\n0.568625 0.453590 0.816373 Be\n0.568625 0.046410 0.316373 Be\n0.431376 0.546411 0.183628 Be\n0.299625 0.542718 0.303760 F\n0.700376 0.042718 0.196240 F\n0.760672 0.317421 0.970913 F\n0.239330 0.817421 0.529088 F\n0.239330 0.682579 0.029087 F\n0.760671 0.182579 0.470913 F\n0.410357 0.123469 0.597951 F\n0.208163 0.411965 0.678512 F\n0.589644 0.876531 0.402050 F\n0.410357 0.376531 0.097950 F\n0.299625 0.957283 0.803760 F\n0.791839 0.911965 0.821489 F\n0.791838 0.588035 0.321489 F\n0.208163 0.088035 0.178511 F\n0.589645 0.623470 0.902050 F\n0.700377 0.457282 0.696241 F\n",
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{
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"created_at": "2022-09-04T14:38:02.382327Z",
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"structure_string": "Li4 Ni2 P4 O14\n1.0\n5.103803 -0.008670 0.028779\n0.548839 6.094091 -0.079011\n0.477686 2.770164 8.092195\nLi Ni P O\n4 2 4 14\ndirect\n0.796772 0.208527 0.460075 Li\n0.700400 0.058192 0.842220 Li\n0.299601 0.941807 0.157781 Li\n0.203228 0.791472 0.539926 Li\n0.755492 0.564819 0.732695 Ni\n0.244509 0.435180 0.267306 Ni\n0.789259 0.210185 0.125886 P\n0.715235 0.741291 0.351543 P\n0.284765 0.258708 0.648458 P\n0.210742 0.789813 0.874115 P\n0.270954 0.704669 0.055918 O\n0.205773 0.155147 0.517673 O\n0.255753 0.066204 0.832693 O\n0.418318 0.703544 0.362521 O\n0.403014 0.711713 0.757465 O\n0.596987 0.288286 0.242536 O\n0.894179 0.536695 0.341666 O\n0.744248 0.933795 0.167308 O\n0.794227 0.844851 0.482328 O\n0.729047 0.295330 0.944082 O\n0.105822 0.463303 0.658335 O\n0.921891 0.787127 0.833498 O\n0.581683 0.296455 0.637479 O\n0.078110 0.212872 0.166503 O\n",
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{
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"updated_at": "2022-09-04T14:37:38.847974Z",
"structure_string": "Te16 Br8\n1.0\n4.072109 0.000000 0.000000\n0.000000 13.244843 0.000000\n0.000000 0.000000 15.020594\nTe Br\n16 8\ndirect\n0.750000 0.057716 0.707703 Te\n0.250000 0.236082 0.925900 Te\n0.750000 0.763918 0.074100 Te\n0.750000 0.736082 0.574100 Te\n0.250000 0.263918 0.425900 Te\n0.250000 0.917175 0.087146 Te\n0.250000 0.582825 0.587146 Te\n0.750000 0.417175 0.412854 Te\n0.750000 0.082825 0.912853 Te\n0.750000 0.706196 0.819295 Te\n0.750000 0.793803 0.319295 Te\n0.250000 0.206196 0.680705 Te\n0.750000 0.442284 0.207704 Te\n0.250000 0.557716 0.792296 Te\n0.250000 0.942284 0.292296 Te\n0.250000 0.293804 0.180705 Te\n0.250000 0.601740 0.056238 Br\n0.750000 0.122732 0.164703 Br\n0.250000 0.877268 0.835297 Br\n0.250000 0.622732 0.335297 Br\n0.750000 0.377268 0.664702 Br\n0.750000 0.101740 0.443762 Br\n0.250000 0.898260 0.556238 Br\n0.750000 0.398260 0.943762 Br\n",
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{
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"created_at": "2022-09-04T14:37:40.576958Z",
"updated_at": "2022-09-04T14:37:40.576985Z",
"structure_string": "K4 In2 P4 S14\n1.0\n7.039565 5.355200 -0.002881\n-7.039565 5.355200 0.002881\n-2.794595 0.000000 8.176401\nK In P S\n4 2 4 14\ndirect\n0.388025 0.043840 0.159336 K\n0.043840 0.388026 0.840664 K\n0.611975 0.956161 0.840664 K\n0.956160 0.611975 0.159336 K\n0.311164 0.311163 0.500000 In\n0.688837 0.688837 0.500000 In\n0.063315 0.936686 0.441142 P\n0.936685 0.063316 0.558858 P\n0.611465 0.388535 0.821534 P\n0.388535 0.611465 0.178466 P\n0.266285 0.733715 0.978422 S\n0.733715 0.266285 0.021579 S\n0.992092 0.695740 0.536423 S\n0.695740 0.992093 0.463577 S\n0.007906 0.304260 0.463577 S\n0.304259 0.007907 0.536423 S\n0.366835 0.308089 0.809274 S\n0.006838 0.993162 0.198031 S\n0.633164 0.691910 0.190726 S\n0.691910 0.633164 0.809274 S\n0.644327 0.355673 0.598206 S\n0.308089 0.366835 0.190726 S\n0.993162 0.006840 0.801969 S\n0.355673 0.644328 0.401793 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"In",
"P",
"S"
],
"chemical_system": "In-K-P-S",
"density": 2.5830909143119243,
"density_atomic": 0.038936624434564596,
"volume": 616.3862519806637,
"volume_molar": 15.466519883151607,
"formula_full": "K4 In2 P4 S14",
"formula_reduced": "K2InP2S7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.6528880808333335,
"spacegroup": 12
}
]
}