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{
"id": "jvasp-116548",
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"structure_string": "La6 Al2 Cd2 S14\n1.0\n10.240509 -0.000000 0.000000\n-5.120254 8.868541 0.000000\n-0.000000 -0.000000 6.173018\nLa Al Cd S\n6 2 2 14\ndirect\n0.236159 0.376791 0.269630 La\n0.623209 0.859368 0.269630 La\n0.140632 0.763841 0.269630 La\n0.763841 0.623209 0.769630 La\n0.376791 0.140632 0.769630 La\n0.859368 0.236159 0.769630 La\n0.333334 0.666667 0.848866 Al\n0.666667 0.333333 0.348866 Al\n0.000000 0.000000 0.496328 Cd\n0.000000 0.000000 -0.003673 Cd\n0.580542 0.101358 0.496686 S\n0.520816 0.419458 0.496686 S\n0.898642 0.479184 0.496686 S\n0.419458 0.898642 0.996686 S\n0.479184 0.580542 0.996686 S\n0.101358 0.520816 0.996686 S\n0.747287 0.903475 0.729297 S\n0.252714 0.096525 0.229297 S\n0.843812 0.747286 0.229297 S\n0.096525 0.843812 0.729297 S\n0.333334 0.666667 0.485986 S\n0.156188 0.252714 0.729297 S\n0.903475 0.156188 0.229297 S\n0.666667 0.333333 0.985987 S\n",
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{
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"structure_string": "Sr8 Cl12 O2\n1.0\n9.486424 -0.000000 -0.000000\n-4.743212 8.215484 0.000000\n-0.000000 -0.000000 7.193479\nSr Cl O\n8 12 2\ndirect\n0.666667 0.333333 0.827370 Sr\n0.803834 0.196165 0.394581 Sr\n0.607669 0.803834 0.894581 Sr\n0.196165 0.803834 0.894581 Sr\n0.392330 0.196165 0.394581 Sr\n0.803834 0.607669 0.394581 Sr\n0.196165 0.392330 0.894581 Sr\n0.333333 0.666667 0.327370 Sr\n0.279914 0.139957 0.786913 Cl\n0.139957 0.860043 0.286913 Cl\n0.466988 0.533012 0.606669 Cl\n0.933975 0.466988 0.106669 Cl\n0.466988 0.933975 0.606669 Cl\n0.066024 0.533012 0.606669 Cl\n0.533012 0.466988 0.106669 Cl\n0.860043 0.139957 0.786913 Cl\n0.720086 0.860043 0.286913 Cl\n0.139957 0.279914 0.286913 Cl\n0.860043 0.720086 0.786913 Cl\n0.533012 0.066024 0.106669 Cl\n0.333333 0.666667 -0.000411 O\n0.666667 0.333333 0.499589 O\n",
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{
"id": "jvasp-96855",
"created_at": "2022-09-04T14:36:11.068825Z",
"updated_at": "2022-09-04T14:36:11.068847Z",
"structure_string": "Ba4 Ca2 V4 Cu2 F28\n1.0\n5.402758 0.000000 0.000000\n-2.701379 6.967356 -0.238559\n0.000000 -0.084567 14.907225\nBa Ca V Cu F\n4 2 4 2 28\ndirect\n0.743369 0.628032 0.876817 Ba\n0.884664 0.628032 0.376817 Ba\n0.115336 0.371968 0.623182 Ba\n0.256632 0.371968 0.123182 Ba\n0.572000 -0.000000 0.250000 Ca\n0.428000 -0.000000 0.750000 Ca\n0.106655 0.248282 0.876470 V\n0.858373 0.751718 0.623530 V\n0.893345 0.751718 0.123530 V\n0.141627 0.248283 0.376470 V\n0.500000 0.000000 0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.871673 0.287096 0.452829 F\n0.831506 0.487550 0.099617 F\n0.656044 0.487549 0.599616 F\n0.168297 0.754518 0.207718 F\n0.586221 0.754518 0.707718 F\n0.637985 0.680096 0.223122 F\n0.479931 0.104870 0.119033 F\n0.899857 0.181359 0.982184 F\n0.168495 0.512450 0.900383 F\n0.362015 0.319905 0.776877 F\n0.926333 0.010202 0.154806 F\n0.415423 0.287096 0.952829 F\n0.343956 0.512451 0.400383 F\n0.624938 0.104869 0.619033 F\n0.083869 0.010201 0.654806 F\n0.520069 0.895131 0.880967 F\n0.100143 0.818642 0.017816 F\n0.073667 0.989799 0.845194 F\n0.584577 0.712904 0.047171 F\n0.375062 0.895131 0.380967 F\n0.916131 0.989799 0.345194 F\n0.957890 0.319905 0.276878 F\n0.281502 0.181359 0.482184 F\n0.831703 0.245482 0.792282 F\n0.413779 0.245482 0.292282 F\n0.128327 0.712904 0.547171 F\n0.042110 0.680095 0.723122 F\n0.718498 0.818641 0.517815 F\n",
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"structure_string": "P4 C8 S8 N12\n1.0\n7.890883 -0.031217 -1.958312\n-1.141386 7.563352 -1.252845\n-0.131774 -0.008266 9.441139\nP C S N\n4 8 8 12\ndirect\n0.073566 0.257955 0.418186 P\n0.065641 0.464720 0.715268 P\n0.934359 0.535279 0.284731 P\n0.926433 0.742044 0.581814 P\n0.798646 -0.000669 0.269525 C\n0.201354 0.000668 0.730475 C\n0.578365 0.434527 0.185506 C\n0.069367 0.745303 0.122171 C\n0.417055 0.222675 0.470317 C\n0.930633 0.254696 0.877829 C\n0.421634 0.565471 0.814494 C\n0.582945 0.777324 0.529682 C\n0.620984 0.583889 0.844580 S\n0.615982 0.899273 0.178120 S\n0.379016 0.416109 0.155420 S\n0.384018 0.100726 0.821880 S\n0.617971 0.253239 0.518721 S\n0.382028 0.746760 0.481278 S\n0.179264 0.891799 0.075662 S\n0.820736 0.108199 0.924337 S\n0.732185 0.440147 0.205858 N\n0.052863 0.386976 0.303458 N\n0.951520 0.685117 0.422715 N\n0.261567 0.189992 0.431263 N\n0.978353 0.628274 0.150143 N\n0.048479 0.314882 0.577285 N\n0.943012 0.068048 0.340893 N\n0.056987 0.931950 0.659106 N\n0.738432 0.810006 0.568737 N\n0.947136 0.613023 0.696541 N\n0.267814 0.559852 0.794142 N\n0.021647 0.371725 0.849856 N\n",
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{
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"created_at": "2022-09-04T14:38:46.262482Z",
"updated_at": "2022-09-04T14:38:46.262508Z",
"structure_string": "Mg8 Si4 S16\n1.0\n5.943260 -0.000000 0.000000\n0.000000 7.427712 0.000000\n-0.000000 -0.000000 12.710147\nMg Si S\n8 4 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.491886 0.750000 0.230501 Mg\n0.008114 0.750000 0.730501 Mg\n0.508114 0.250000 0.769499 Mg\n0.991886 0.250000 0.269499 Mg\n0.407250 0.250000 0.089617 Si\n0.092750 0.250000 0.589617 Si\n0.592750 0.750000 0.910383 Si\n0.907250 0.750000 0.410383 Si\n0.251930 0.022862 0.166753 S\n0.248070 0.477138 0.666753 S\n0.251930 0.477138 0.166753 S\n0.248070 0.022862 0.666753 S\n0.748070 0.977137 0.833248 S\n0.751930 0.522862 0.333248 S\n0.260145 0.250000 0.934062 S\n0.236487 0.750000 0.907589 S\n0.739855 0.750000 0.065939 S\n0.760145 0.750000 0.565939 S\n0.763513 0.250000 0.092411 S\n0.736487 0.250000 0.592412 S\n0.751930 0.977137 0.333248 S\n0.263513 0.750000 0.407589 S\n0.239855 0.250000 0.434062 S\n0.748070 0.522862 0.833248 S\n",
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{
"id": "jvasp-25649",
"created_at": "2022-09-04T14:37:43.470738Z",
"updated_at": "2022-09-04T14:37:43.470762Z",
"structure_string": "Na4 Bi8 Au4 O20\n1.0\n12.471278 -0.000000 0.000000\n0.000000 12.471278 0.000000\n0.000000 0.000000 3.608161\nNa Bi Au O\n4 8 4 20\ndirect\n0.801210 0.698790 0.500000 Na\n0.698790 0.198790 0.500000 Na\n0.198790 0.301210 0.500000 Na\n0.301210 0.801210 0.500000 Na\n0.769114 0.950560 -0.000068 Bi\n0.549441 0.730886 0.000068 Bi\n0.950560 0.230886 0.000068 Bi\n0.269114 0.549441 -0.000068 Bi\n0.230886 0.049441 -0.000068 Bi\n0.730886 0.450559 -0.000068 Bi\n0.049441 0.769114 0.000068 Bi\n0.450559 0.269114 0.000068 Bi\n0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.286604 0.213396 0.000000 O\n0.883780 0.113808 0.500006 O\n0.786604 0.286604 0.000000 O\n0.886192 0.883780 0.499994 O\n0.386192 0.616220 0.499994 O\n0.616220 0.613808 0.500006 O\n0.613808 0.383780 0.499994 O\n0.504219 0.161095 0.500026 O\n0.213396 0.713396 0.000000 O\n0.713396 0.786604 0.000000 O\n0.838905 0.504219 0.499974 O\n0.113808 0.116220 0.499994 O\n0.495781 0.838905 0.500026 O\n0.995781 0.661095 0.500026 O\n0.383780 0.386192 0.500006 O\n0.116220 0.886192 0.500006 O\n0.338905 0.995781 0.499974 O\n0.161095 0.495781 0.499974 O\n0.661095 0.004219 0.499974 O\n0.004219 0.338905 0.500026 O\n",
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"structure_string": "Zr2 Cd4 H24 O12 F16\n1.0\n5.788147 -0.030025 4.141174\n-6.958974 11.742629 0.000000\n-5.788147 0.030025 4.141174\nZr Cd H O F\n2 4 24 12 16\ndirect\n0.515970 0.750000 0.515970 Zr\n0.484029 0.250000 0.484029 Zr\n0.084104 0.786848 0.657843 Cd\n0.657843 0.713153 0.084104 Cd\n0.915895 0.213152 0.342156 Cd\n0.342156 0.286848 0.915895 Cd\n0.964428 0.112195 0.030156 H\n0.030156 0.387805 0.964428 H\n0.309782 0.950880 0.356826 H\n0.356827 0.549120 0.309781 H\n0.180430 0.019403 0.376025 H\n0.643173 0.450880 0.690217 H\n0.969844 0.612195 0.035571 H\n0.376025 0.480597 0.180430 H\n0.623974 0.519404 0.819568 H\n0.690218 0.049120 0.643172 H\n0.035571 0.887805 0.969843 H\n0.819569 0.980597 0.623974 H\n-0.000220 0.098655 0.833833 H\n0.002432 0.641477 0.333716 H\n0.333716 0.858523 0.002432 H\n0.833833 0.401345 -0.000220 H\n0.666283 0.141477 0.997567 H\n0.799465 0.527618 0.338427 H\n0.997567 0.358523 0.666283 H\n0.200534 0.472382 0.661572 H\n0.661572 0.027618 0.200534 H\n0.000220 0.901345 0.166166 H\n0.166167 0.598655 0.000219 H\n0.338428 0.972382 0.799465 H\n0.626574 0.444808 0.829508 O\n0.829508 0.055192 0.626573 O\n0.373426 0.555192 0.170491 O\n0.170492 0.944808 0.373425 O\n0.958054 0.375036 0.076192 O\n0.076192 0.124965 0.958054 O\n0.041945 0.624965 0.923807 O\n0.756826 0.101251 0.119023 O\n0.119023 0.398749 0.756826 O\n0.243173 0.898749 0.880976 O\n0.880976 0.601251 0.243173 O\n0.923807 0.875036 0.041945 O\n0.506428 0.919823 0.353391 F\n0.353392 0.580177 0.506427 F\n0.541970 0.223083 0.811755 F\n0.811755 0.276917 0.541970 F\n0.458029 0.776917 0.188244 F\n0.188245 0.723083 0.458029 F\n0.543306 0.212112 0.248106 F\n0.751893 0.712112 0.456693 F\n0.456694 0.787888 0.751893 F\n0.384846 0.359872 0.183295 F\n0.183295 0.140128 0.384846 F\n0.615153 0.640128 0.816704 F\n0.816704 0.859872 0.615153 F\n0.646608 0.419823 0.493572 F\n0.248106 0.287888 0.543306 F\n0.493572 0.080177 0.646607 F\n",
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"structure_string": "Ba8 Pd2\n1.0\n8.018339 -0.000000 4.629390\n2.672780 7.559763 4.629390\n-0.000000 -0.000000 9.258781\nBa Pd\n8 2\ndirect\n0.380813 0.380813 0.380813 Ba\n0.380813 0.380813 0.857560 Ba\n0.380813 0.857560 0.380813 Ba\n0.869187 0.869186 0.392440 Ba\n0.869187 0.869186 0.869187 Ba\n0.857560 0.380813 0.380813 Ba\n0.869187 0.392440 0.869187 Ba\n0.392440 0.869186 0.869187 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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{
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"created_at": "2022-09-04T14:37:59.975019Z",
"updated_at": "2022-09-04T14:37:59.975043Z",
"structure_string": "Ga4 P4 S16\n1.0\n0.000000 8.055724 0.264446\n7.858803 0.000000 0.000000\n0.000000 -7.617484 -9.115825\nGa P S\n4 4 16\ndirect\n0.376055 0.534857 0.616592 Ga\n0.623945 0.034857 0.883409 Ga\n0.623945 0.465143 0.383408 Ga\n0.376055 0.965142 0.116592 Ga\n0.358201 0.743880 0.353445 P\n0.358202 0.756120 0.853446 P\n0.641799 0.256120 0.646555 P\n0.641798 0.243880 0.146554 P\n0.222286 0.535890 0.724559 S\n0.222286 0.964110 0.224558 S\n0.251343 0.725338 0.969862 S\n0.748658 0.225338 0.530138 S\n0.748658 0.274662 0.030138 S\n0.251342 0.774661 0.469862 S\n0.298498 0.233093 0.009814 S\n0.753527 0.023073 0.273338 S\n0.701503 0.766906 0.990186 S\n0.298498 0.266906 0.509815 S\n0.777715 0.035890 0.775442 S\n0.246473 0.523073 0.226662 S\n0.246473 0.976926 0.726662 S\n0.753528 0.476927 0.773338 S\n0.701502 0.733093 0.490185 S\n0.777714 0.464110 0.275441 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ga",
"P",
"S"
],
"chemical_system": "Ga-P-S",
"density": 2.709476322190062,
"density_atomic": 0.04275963984087376,
"volume": 561.2769445513079,
"volume_molar": 14.083703189294548,
"formula_full": "Ga4 P4 S16",
"formula_reduced": "GaPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.7972746375000004,
"spacegroup": 14
},
{
"id": "jvasp-49703",
"created_at": "2022-09-04T14:37:14.738592Z",
"updated_at": "2022-09-04T14:37:14.738617Z",
"structure_string": "Y6 Cu2 Ge2 Se14\n1.0\n5.150700 -8.921273 -0.000000\n5.150699 8.921273 0.000000\n-0.000000 -0.000000 6.108665\nY Cu Ge Se\n6 2 2 14\ndirect\n0.356701 0.137442 0.749429 Y\n0.137442 0.780741 0.249429 Y\n0.219259 0.356701 0.249429 Y\n0.780741 0.643299 0.749429 Y\n0.862558 0.219259 0.749429 Y\n0.643299 0.862558 0.249429 Y\n0.000000 0.000000 0.305807 Cu\n0.000000 0.000000 0.805807 Cu\n0.666667 0.333333 0.167333 Ge\n0.333333 0.666667 0.667333 Ge\n0.263771 0.104672 0.287408 Se\n0.736230 0.895328 0.787409 Se\n0.159099 0.263771 0.787409 Se\n0.895328 0.159099 0.287408 Se\n0.666667 0.333333 0.554192 Se\n0.333333 0.666667 0.054192 Se\n0.091286 0.518312 0.500386 Se\n0.908715 0.481688 0.000386 Se\n0.427027 0.908715 0.500386 Se\n0.572973 0.091286 0.000386 Se\n0.840901 0.736230 0.287408 Se\n0.518312 0.427027 0.000386 Se\n0.481688 0.572973 0.500386 Se\n0.104672 0.840901 0.787409 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Se-Y",
"density": 5.653229149440142,
"density_atomic": 0.04275056850354349,
"volume": 561.3960431429281,
"volume_molar": 14.086691641307272,
"formula_full": "Y6 Cu2 Ge2 Se14",
"formula_reduced": "Y3CuGeSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.8042596930555552,
"spacegroup": 173
},
{
"id": "jvasp-59030",
"created_at": "2022-09-04T14:38:16.261554Z",
"updated_at": "2022-09-04T14:38:16.261580Z",
"structure_string": "K4 Mn4 Br12\n1.0\n4.044341 0.000000 0.000000\n0.000000 9.241954 0.000000\n0.000000 0.000000 15.021558\nK Mn Br\n4 4 12\ndirect\n0.750000 0.566015 0.825036 K\n0.250000 0.433985 0.174964 K\n0.750000 0.066015 0.674965 K\n0.250000 0.933985 0.325036 K\n0.250000 0.165097 0.943918 Mn\n0.750000 0.834903 0.056082 Mn\n0.250000 0.665097 0.556082 Mn\n0.750000 0.334903 0.443918 Mn\n0.750000 0.977186 0.897079 Br\n0.250000 0.022814 0.102921 Br\n0.250000 0.169657 0.507280 Br\n0.750000 0.830342 0.492720 Br\n0.250000 0.669657 0.992720 Br\n0.750000 0.715804 0.210257 Br\n0.750000 0.215804 0.289743 Br\n0.250000 0.784196 0.710257 Br\n0.250000 0.522814 0.397079 Br\n0.250000 0.284196 0.789743 Br\n0.750000 0.330343 0.007280 Br\n0.750000 0.477186 0.602921 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Mn",
"Br"
],
"chemical_system": "Br-K-Mn",
"density": 3.9482228885945507,
"density_atomic": 0.035620781872621604,
"volume": 561.4699888261619,
"volume_molar": 16.90625652613387,
"formula_full": "K4 Mn4 Br12",
"formula_reduced": "KMnBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.4832353177068966,
"spacegroup": 62
}
]
}