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{
"id": "jvasp-49344",
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"structure_string": "K12 Sb4 Se12\n1.0\n9.742972 0.000000 0.000000\n0.000000 9.742972 -0.000000\n-0.000000 0.000000 9.742972\nK Sb Se\n12 4 12\ndirect\n0.821727 0.178273 0.678273 K\n0.186491 0.313508 0.686491 K\n0.313508 0.686491 0.186491 K\n0.686491 0.186491 0.313508 K\n0.813508 0.813508 0.813508 K\n0.425332 0.074668 0.925331 K\n0.074668 0.925331 0.425332 K\n0.925331 0.425332 0.074668 K\n0.574668 0.574668 0.574668 K\n0.678273 0.821727 0.178273 K\n0.178273 0.678273 0.821727 K\n0.321727 0.321727 0.321727 K\n0.967913 0.532086 0.467913 Sb\n0.532086 0.467913 0.967913 Sb\n0.467913 0.967913 0.532086 Sb\n0.032087 0.032087 0.032087 Sb\n0.223353 0.608224 0.498960 Se\n0.776647 0.108224 0.001040 Se\n0.998960 0.276647 0.391776 Se\n0.723353 0.891776 0.501040 Se\n0.108224 0.001040 0.776647 Se\n0.501040 0.723353 0.891776 Se\n0.001040 0.776647 0.108224 Se\n0.391776 0.998960 0.276647 Se\n0.498960 0.223353 0.608224 Se\n0.891776 0.501040 0.723353 Se\n0.608224 0.498960 0.223353 Se\n0.276647 0.391776 0.998960 Se\n",
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{
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n0.000000 8.106321 0.085059\n5.283099 0.000000 0.000000\n0.000000 -2.207529 -7.977440\nLi Co Si O\n4 4 4 16\ndirect\n0.029714 0.841532 0.922148 Li\n0.496735 0.332599 0.718193 Li\n0.029714 0.158469 0.422148 Li\n0.496735 0.667401 0.218192 Li\n0.133839 0.332750 0.798310 Co\n0.626344 0.832609 0.607527 Co\n0.133839 0.667250 0.298310 Co\n0.626344 0.167391 0.107527 Co\n0.261700 0.168957 0.177431 Si\n0.752217 0.336984 0.486466 Si\n0.261700 0.831044 0.677431 Si\n0.752217 0.663016 0.986466 Si\n0.434634 0.313048 0.157382 O\n0.786023 0.214207 0.315046 O\n0.302064 0.870801 0.235557 O\n0.186222 0.320263 0.316367 O\n0.673127 0.624828 0.444580 O\n0.947879 0.316050 0.611834 O\n0.615549 0.176989 0.563022 O\n0.673127 0.375172 0.944580 O\n0.434634 0.686953 0.657382 O\n0.786023 0.785793 0.815046 O\n0.302064 0.129199 0.735557 O\n0.186222 0.679738 0.816367 O\n0.615549 0.823011 0.063022 O\n0.115152 0.174014 0.992340 O\n0.115152 0.825987 0.492340 O\n0.947879 0.683951 0.111834 O\n",
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{
"id": "jvasp-40171",
"created_at": "2022-09-04T14:38:16.862745Z",
"updated_at": "2022-09-04T14:38:16.862763Z",
"structure_string": "K4 Si4 Bi4 S16\n1.0\n0.000000 6.546008 -0.016297\n6.712770 0.000000 0.000000\n0.000000 -5.215280 -16.227023\nK Si Bi S\n4 4 4 16\ndirect\n0.219886 0.246877 0.965105 K\n0.780114 0.746877 0.534895 K\n0.780114 0.753123 0.034895 K\n0.219886 0.253123 0.465105 K\n0.292665 0.734108 0.844536 Si\n0.707335 0.234108 0.655464 Si\n0.707335 0.265892 0.155464 Si\n0.292665 0.765892 0.344536 Si\n0.739016 0.711938 0.279076 Bi\n0.260984 0.211938 0.220924 Bi\n0.260984 0.288062 0.720924 Bi\n0.739016 0.788062 0.779076 Bi\n0.903478 0.190755 0.781610 S\n0.096523 0.690755 0.718390 S\n0.487650 0.504307 0.360819 S\n0.512351 0.004307 0.139181 S\n0.512351 0.495693 0.639181 S\n0.487650 0.995693 0.860819 S\n0.090242 0.757540 0.421342 S\n0.480961 0.996783 0.630735 S\n0.909758 0.242460 0.578658 S\n0.090242 0.742460 0.921342 S\n0.519039 0.003217 0.369265 S\n0.480961 0.503217 0.130735 S\n0.903478 0.309245 0.281610 S\n0.519039 0.496783 0.869265 S\n0.909758 0.257540 0.078658 S\n0.096523 0.809245 0.218390 S\n",
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{
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"created_at": "2022-09-04T14:38:02.945838Z",
"updated_at": "2022-09-04T14:38:02.945866Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.195386 0.038832\n5.273883 0.000000 0.000000\n0.000000 -2.385931 -8.043097\nLi Mn P O\n4 4 4 16\ndirect\n0.134980 0.335264 0.792171 Li\n0.630850 0.825590 0.613015 Li\n0.134980 0.664735 0.292171 Li\n0.630850 0.174410 0.113014 Li\n0.032066 0.836582 0.920052 Mn\n0.507842 0.322120 0.728417 Mn\n0.032066 0.163418 0.420052 Mn\n0.507842 0.677879 0.228417 Mn\n0.260993 0.180147 0.167944 P\n0.749987 0.327561 0.493460 P\n0.260993 0.819852 0.667944 P\n0.749987 0.672439 0.993460 P\n0.422789 0.315747 0.153666 O\n0.770725 0.201653 0.332201 O\n0.295503 0.892564 0.211837 O\n0.196921 0.310179 0.304819 O\n0.681349 0.602221 0.454812 O\n0.933650 0.316106 0.613592 O\n0.622530 0.177750 0.562925 O\n0.681349 0.397779 0.954812 O\n0.422789 0.684252 0.653666 O\n0.770725 0.798346 0.832201 O\n0.295504 0.107435 0.711837 O\n0.196921 0.689820 0.804820 O\n0.622530 0.822249 0.062924 O\n0.121019 0.191493 0.997294 O\n0.121019 0.808506 0.497294 O\n0.933650 0.683894 0.113592 O\n",
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{
"id": "jvasp-35188",
"created_at": "2022-09-04T14:38:06.802804Z",
"updated_at": "2022-09-04T14:38:06.802830Z",
"structure_string": "Zn8 Si4 O16\n1.0\n4.841702 -0.000000 0.000000\n-0.000000 6.080083 0.000000\n0.000000 0.000000 10.369486\nZn Si O\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.483465 0.750000 0.780953 Zn\n0.016535 0.750000 0.280953 Zn\n0.516535 0.250000 0.219047 Zn\n0.983465 0.250000 0.719048 Zn\n0.427985 0.250000 0.903479 Si\n0.072014 0.250000 0.403478 Si\n0.572014 0.750000 0.096522 Si\n0.927985 0.750000 0.596522 Si\n0.281204 0.467162 0.835237 O\n0.218796 0.032837 0.335237 O\n0.281204 0.032837 0.835237 O\n0.218796 0.467162 0.335237 O\n0.718796 0.532837 0.164763 O\n0.781204 0.967162 0.664764 O\n0.216792 0.250000 0.551240 O\n0.233812 0.750000 0.093100 O\n0.783207 0.750000 0.448760 O\n0.716792 0.750000 0.948761 O\n0.766187 0.250000 0.906901 O\n0.733812 0.250000 0.406901 O\n0.781204 0.532837 0.664764 O\n0.266188 0.750000 0.593100 O\n0.283208 0.250000 0.051240 O\n0.718796 0.967162 0.164763 O\n",
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{
"id": "jvasp-51647",
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"updated_at": "2022-09-04T14:38:16.969557Z",
"structure_string": "U4 Al18 Co6\n1.0\n7.425127 0.005137 -0.000000\n-3.624554 6.480366 0.000000\n0.000000 -0.000000 9.259300\nU Al Co\n4 18 6\ndirect\n0.994990 0.673614 0.250000 U\n0.005012 0.326387 0.750000 U\n0.673614 0.994990 0.250000 U\n0.326387 0.005012 0.750000 U\n0.872968 0.872968 0.750000 Al\n0.445256 0.659376 0.750000 Al\n0.666364 0.666363 0.452375 Al\n0.333638 0.333638 0.547625 Al\n0.336502 0.999559 0.071883 Al\n0.554745 0.340626 0.250000 Al\n0.127033 0.127033 0.250000 Al\n0.000442 0.663499 0.928117 Al\n0.663499 0.000442 0.571883 Al\n0.999559 0.336502 0.071883 Al\n0.666364 0.666363 0.047625 Al\n0.340626 0.554745 0.250000 Al\n0.000442 0.663499 0.571883 Al\n0.659376 0.445256 0.750000 Al\n0.663499 0.000442 0.928117 Al\n0.999559 0.336502 0.428117 Al\n0.333638 0.333638 0.952375 Al\n0.336502 0.999559 0.428117 Al\n0.328410 0.671592 0.500000 Co\n0.671592 0.328410 0.500000 Co\n0.671592 0.328410 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.328410 0.671592 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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{
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"structure_string": "Li4 V2 Fe2 P4 O16\n1.0\n0.000000 4.695802 -0.010845\n5.982753 0.000000 0.000000\n0.000000 -0.016414 -10.329699\nLi V Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.515518 0.250000 0.221773 V\n0.484483 0.750000 0.778227 V\n0.025158 0.750000 0.276851 Fe\n0.974842 0.250000 0.723149 Fe\n0.423936 0.250000 0.909569 P\n0.917236 0.750000 0.595976 P\n0.082765 0.250000 0.404023 P\n0.576065 0.750000 0.090431 P\n0.292192 0.042319 0.838162 O\n0.292192 0.457681 0.838162 O\n0.777125 0.546595 0.668875 O\n0.777125 0.953405 0.668875 O\n0.244132 0.750000 0.599606 O\n0.205239 0.250000 0.542552 O\n0.794761 0.750000 0.457448 O\n0.250859 0.750000 0.087731 O\n0.222875 0.046595 0.331125 O\n0.222875 0.453405 0.331125 O\n0.707808 0.542319 0.161837 O\n0.707808 0.957681 0.161837 O\n0.749141 0.250000 0.912268 O\n0.289004 0.250000 0.047665 O\n0.755868 0.250000 0.400394 O\n0.710997 0.750000 0.952334 O\n",
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"structure_string": "Zn14 S14\n1.0\n1.920621 -3.326614 0.000000\n1.920621 3.326614 -0.000000\n0.000000 0.000000 43.949998\nZn S\n14 14\ndirect\n0.666667 0.333333 0.928443 Zn\n0.000000 0.000000 0.142901 Zn\n0.666667 0.333333 0.500003 Zn\n0.333333 0.666667 0.000003 Zn\n0.666667 0.333333 0.714291 Zn\n0.666667 0.333333 0.285682 Zn\n0.333333 0.666667 0.785682 Zn\n0.333333 0.666667 0.571513 Zn\n0.000000 0.000000 0.642901 Zn\n0.000000 0.000000 0.857074 Zn\n0.333333 0.666667 0.428443 Zn\n0.333333 0.666667 0.214291 Zn\n0.000000 0.000000 0.357074 Zn\n0.666667 0.333333 0.071513 Zn\n0.333333 0.666667 0.732151 S\n0.666667 0.333333 0.446356 S\n0.666667 0.333333 0.017987 S\n0.333333 0.666667 0.160760 S\n0.666667 0.333333 0.874931 S\n0.000000 0.000000 0.803540 S\n0.000000 0.000000 0.589368 S\n0.666667 0.333333 0.232151 S\n0.666667 0.333333 0.660760 S\n0.333333 0.666667 0.946356 S\n0.333333 0.666667 0.517988 S\n0.000000 0.000000 0.303540 S\n0.000000 0.000000 0.089368 S\n0.333333 0.666667 0.374931 S\n",
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"id": "jvasp-55721",
"created_at": "2022-09-04T14:38:02.915209Z",
"updated_at": "2022-09-04T14:38:02.915242Z",
"structure_string": "K3 B12 H12 I1\n1.0\n6.893244 0.002630 -0.467930\n-0.500949 6.875017 -0.467930\n0.002445 0.002630 6.909107\nK B H I\n3 12 12 1\ndirect\n0.499999 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n-0.000000 0.500000 0.500000 K\n0.161347 0.876120 0.876120 B\n0.123880 0.838652 0.123880 B\n0.123879 0.123880 0.838652 B\n0.937744 0.761926 0.937745 B\n0.937744 0.937745 0.761926 B\n0.761924 0.937745 0.937745 B\n0.238074 0.062255 0.062255 B\n0.062255 0.238075 0.062255 B\n0.062255 0.062255 0.238075 B\n0.876119 0.876120 0.161348 B\n0.838652 0.123880 0.123880 B\n0.876119 0.161348 0.876120 B\n0.786437 0.786438 0.274312 H\n0.213562 0.213562 0.725688 H\n0.106876 0.407077 0.106876 H\n0.106876 0.106876 0.407077 H\n0.407077 0.106876 0.106876 H\n0.592922 0.893124 0.893124 H\n0.893123 0.592923 0.893124 H\n0.893123 0.893124 0.592923 H\n0.725688 0.213562 0.213562 H\n0.274311 0.786438 0.786438 H\n0.786437 0.274312 0.786438 H\n0.213562 0.725688 0.213562 H\n0.499999 0.500000 0.500000 I\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"I"
],
"chemical_system": "B-H-I-K",
"density": 1.9575482184794692,
"density_atomic": 0.08550748135312572,
"volume": 327.45672725836243,
"volume_molar": 7.0428232298528135,
"formula_full": "K3 B12 H12 I1",
"formula_reduced": "K3B12H12I",
"formula_anonymous": "AB3C12D12",
"energy_above_hull": 3.718745759821428,
"spacegroup": 166
},
{
"id": "jvasp-43069",
"created_at": "2022-09-04T14:38:07.260036Z",
"updated_at": "2022-09-04T14:38:07.260066Z",
"structure_string": "Li4 Mn4 V4 O16\n1.0\n5.956116 0.000000 0.000000\n0.000000 5.956116 0.000000\n0.000000 -0.000000 8.189684\nLi Mn V O\n4 4 4 16\ndirect\n0.000000 0.244467 0.000000 Li\n0.000000 0.755534 0.500000 Li\n0.244467 0.000000 0.250000 Li\n0.755534 0.000000 0.750000 Li\n0.253908 0.253908 0.625000 Mn\n0.253908 0.746093 0.875000 Mn\n0.746093 0.253908 0.375000 Mn\n0.746093 0.746093 0.125000 Mn\n0.777070 0.500000 0.750000 V\n0.500000 0.777070 0.500000 V\n0.500000 0.222931 0.000000 V\n0.222931 0.500000 0.250000 V\n0.730306 0.969392 0.492465 O\n0.730306 0.030609 0.007534 O\n0.731601 0.486638 0.979448 O\n0.731601 0.513363 0.520552 O\n0.513363 0.731601 0.729448 O\n0.513363 0.268399 0.770551 O\n0.486638 0.731601 0.270552 O\n0.030609 0.730306 0.242465 O\n0.268399 0.513363 0.479448 O\n0.268399 0.486638 0.020552 O\n0.269695 0.969392 0.507534 O\n0.269695 0.030609 0.992465 O\n0.969392 0.269695 0.742465 O\n0.030609 0.269695 0.257534 O\n0.486638 0.268399 0.229448 O\n0.969392 0.730306 0.757534 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.042429730574302,
"density_atomic": 0.09637504454555883,
"volume": 290.5316426262581,
"volume_molar": 6.248651596890508,
"formula_full": "Li4 Mn4 V4 O16",
"formula_reduced": "LiMnVO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.764985063054187,
"spacegroup": 95
}
]
}