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{
"id": "jvasp-22440",
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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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"structure_string": "Na4 Tb2 P2 C2 O14\n1.0\n0.000000 5.034325 -0.005768\n6.990519 0.000000 0.000000\n0.000000 -0.149542 -9.413625\nTb Na P C O\n2 4 2 2 14\ndirect\n0.771580 0.750000 0.377073 Tb\n0.228419 0.250000 0.622927 Tb\n0.234750 0.488079 0.207315 Na\n0.234750 0.011922 0.207315 Na\n0.765249 0.511922 0.792685 Na\n0.765249 0.988079 0.792685 Na\n0.697042 0.250000 0.410360 P\n0.302957 0.750000 0.589640 P\n0.733264 0.750000 0.083915 C\n0.266735 0.250000 0.916084 C\n0.470149 0.250000 0.828735 O\n0.180287 0.931416 0.654280 O\n0.180287 0.568584 0.654280 O\n0.750260 0.250000 0.575720 O\n0.610709 0.750000 0.608377 O\n0.389291 0.250000 0.391623 O\n0.965505 0.750000 0.148186 O\n0.819712 0.431416 0.345720 O\n0.819712 0.068584 0.345720 O\n0.529851 0.750000 0.171265 O\n0.034494 0.250000 0.851814 O\n0.297266 0.250000 0.049072 O\n0.249740 0.750000 0.424280 O\n0.702733 0.750000 0.950928 O\n",
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{
"id": "jvasp-23958",
"created_at": "2022-09-04T14:37:45.770533Z",
"updated_at": "2022-09-04T14:37:45.770561Z",
"structure_string": "P2 H12 N2 O8\n1.0\n6.082346 -0.059194 -2.215077\n-3.084598 5.311953 -2.042892\n-0.034373 0.059194 6.473045\nP H N O\n2 12 2 8\ndirect\n0.500000 0.750000 0.250000 P\n0.000000 0.000000 0.000000 P\n0.101715 0.726715 0.125000 H\n0.898286 0.023285 0.625000 H\n0.601715 0.874999 0.976714 H\n0.132865 0.595000 0.691946 H\n0.367135 0.212135 0.809081 H\n0.096946 0.537864 0.404999 H\n0.398285 0.375000 0.273285 H\n0.632866 0.441947 0.845000 H\n0.903055 0.308053 0.440918 H\n0.596947 0.154999 0.787864 H\n0.403054 0.190918 0.558052 H\n0.867136 0.559082 0.462135 H\n0.500001 0.250000 0.749999 N\n-0.000000 0.499999 0.499999 N\n0.936285 0.735594 0.973573 O\n0.436285 0.723573 0.985594 O\n0.063716 0.037289 0.799310 O\n0.762022 0.026426 0.962709 O\n0.237979 0.200689 0.264405 O\n0.262021 0.712710 0.276425 O\n0.737979 0.014405 0.450688 O\n0.563716 0.549311 0.287289 O\n",
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{
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"structure_string": "Na4 V4 F16\n1.0\n0.000000 7.660290 0.111015\n5.467316 0.000000 0.000000\n0.000000 -1.792113 -7.823710\nNa V F\n4 4 16\ndirect\n0.901157 0.243946 0.605338 Na\n0.598843 0.743947 0.394663 Na\n0.098843 0.756054 0.394663 Na\n0.401157 0.256054 0.605337 Na\n0.706266 0.748766 0.825456 V\n0.793734 0.248766 0.174545 V\n0.293734 0.251234 0.174545 V\n0.206266 0.751235 0.825456 V\n0.846827 0.495584 0.349996 F\n0.653174 -0.004416 0.650005 F\n0.170258 0.993788 0.645467 F\n0.329742 0.493788 0.354534 F\n0.829742 0.006212 0.354534 F\n0.670259 0.506213 0.645467 F\n0.262088 0.004370 0.997745 F\n0.455933 0.723882 0.824309 F\n0.737912 0.995631 0.002255 F\n0.762088 0.495630 0.997746 F\n0.346827 0.004416 0.349996 F\n0.044068 0.223881 0.175691 F\n0.544068 0.276119 0.175692 F\n0.955933 0.776119 0.824309 F\n0.237912 0.504370 0.002255 F\n0.153174 0.504416 0.650004 F\n",
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{
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"created_at": "2022-09-04T14:37:50.006120Z",
"updated_at": "2022-09-04T14:37:50.006140Z",
"structure_string": "Pr6 Mn2 Al2 S14\n1.0\n0.000000 9.877131 0.000053\n6.175422 0.000000 0.000000\n0.000000 -4.938435 -8.553943\nPr Mn Al S\n6 2 2 14\ndirect\n0.840201 0.774339 0.215116 Pr\n0.159798 0.274339 0.784884 Pr\n0.374911 0.774334 0.159797 Pr\n0.784887 0.774334 0.625091 Pr\n0.215112 0.274334 0.374909 Pr\n0.625088 0.274335 0.840203 Pr\n0.000000 0.942270 0.000000 Mn\n-0.000000 0.442270 -0.000000 Mn\n0.666668 0.349044 0.333335 Al\n0.333332 0.849044 0.666665 Al\n0.909269 0.488334 0.474367 S\n0.525633 0.488340 0.434898 S\n0.434897 0.988333 0.909265 S\n0.565103 0.488333 0.090735 S\n0.783297 0.687954 0.906254 S\n0.122952 0.687953 0.216701 S\n0.333335 0.489812 0.666662 S\n0.216702 0.187954 0.093746 S\n0.093749 0.687952 0.877047 S\n0.906251 0.187952 0.122953 S\n0.090730 0.988334 0.525633 S\n0.666664 0.989812 0.333338 S\n0.877048 0.187953 0.783299 S\n0.474367 0.988340 0.565102 S\n",
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{
"id": "jvasp-51574",
"created_at": "2022-09-04T14:37:50.034330Z",
"updated_at": "2022-09-04T14:37:50.034358Z",
"structure_string": "Rb8 Cu4 Cl12\n1.0\n4.187218 -0.000000 0.000000\n0.000000 12.472052 0.000000\n0.000000 0.000000 12.982358\nRb Cu Cl\n8 4 12\ndirect\n0.750000 0.328017 0.025834 Rb\n0.250000 0.171983 0.525834 Rb\n0.750000 0.828017 0.474166 Rb\n0.250000 0.513929 0.326926 Rb\n0.750000 0.986071 0.826926 Rb\n0.250000 0.671983 0.974166 Rb\n0.750000 0.486071 0.673074 Rb\n0.250000 0.013929 0.173074 Rb\n0.750000 0.744238 0.192118 Cu\n0.250000 0.255762 0.807882 Cu\n0.750000 0.244238 0.307882 Cu\n0.250000 0.755762 0.692118 Cu\n0.250000 0.138898 0.949883 Cl\n0.250000 0.936456 0.639353 Cl\n0.750000 0.361102 0.449883 Cl\n0.250000 0.638898 0.550117 Cl\n0.250000 0.774803 0.280350 Cl\n0.250000 0.436456 0.860647 Cl\n0.750000 0.861102 0.050117 Cl\n0.750000 0.063544 0.360647 Cl\n0.250000 0.274804 0.219650 Cl\n0.750000 0.725196 0.780350 Cl\n0.750000 0.225196 0.719650 Cl\n0.750000 0.563544 0.139353 Cl\n",
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{
"id": "jvasp-21370",
"created_at": "2022-09-04T14:37:50.218487Z",
"updated_at": "2022-09-04T14:37:50.218505Z",
"structure_string": "Sr3 B3 P3 O15\n1.0\n3.441639 -5.961093 0.000000\n3.441639 5.961093 -0.000000\n0.000000 0.000000 6.857818\nSr B P O\n3 3 3 15\ndirect\n0.000000 0.605448 0.166667 Sr\n0.605448 0.000000 0.833333 Sr\n0.394552 0.394552 0.500000 Sr\n0.900748 0.900748 0.500000 B\n0.000000 0.099252 0.166667 B\n0.099252 0.000000 0.833333 B\n0.000000 0.593479 0.666667 P\n0.593479 0.000000 0.333333 P\n0.406521 0.406521 0.000000 P\n0.588239 0.450970 0.146481 O\n0.187867 0.338540 0.127597 O\n0.661460 0.849327 0.460930 O\n0.150673 0.812133 0.794264 O\n0.849327 0.661460 0.539070 O\n0.812133 0.150673 0.205737 O\n0.044044 0.000000 0.333333 O\n0.137269 0.549030 0.520185 O\n0.411762 0.862731 0.186852 O\n0.450970 0.588239 0.853519 O\n0.549030 0.137269 0.479815 O\n0.955956 0.955956 0.000000 O\n0.000000 0.044044 0.666667 O\n0.338540 0.187867 0.872403 O\n0.862731 0.411762 0.813148 O\n",
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"structure_string": "Lu4 P4 S16\n1.0\n0.000000 8.128957 0.322207\n6.447472 0.000000 0.000000\n0.000000 -6.359142 -10.784139\nLu P S\n4 4 16\ndirect\n0.561474 0.326006 0.166631 Lu\n0.438526 0.826006 0.333369 Lu\n0.438527 0.673993 0.833369 Lu\n0.561474 0.173993 0.666631 Lu\n0.702379 0.225664 0.967320 P\n0.297622 0.725664 0.532680 P\n0.297622 0.774335 0.032680 P\n0.702379 0.274336 0.467320 P\n0.244287 0.553923 0.130335 S\n0.755713 0.053923 0.369665 S\n0.735561 0.953418 0.892282 S\n0.264439 0.453418 0.607718 S\n0.264439 0.046582 0.107717 S\n0.735561 0.546582 0.392282 S\n0.876121 0.245388 0.157884 S\n0.411798 0.266997 0.910615 S\n0.123880 0.754612 0.842115 S\n0.876121 0.254612 0.657884 S\n0.244287 0.946077 0.630335 S\n0.588203 0.766997 0.589385 S\n0.588203 0.733002 0.089385 S\n0.411798 0.233003 0.410615 S\n0.123879 0.745388 0.342115 S\n0.755713 0.446077 0.869665 S\n",
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{
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"created_at": "2022-09-04T14:37:43.559245Z",
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"structure_string": "Mg4 Ta8 N12\n1.0\n2.619980 -4.537938 -0.000000\n2.619980 4.537938 0.000000\n-0.000000 -0.000000 10.502496\nMg Ta N\n4 8 12\ndirect\n0.666667 0.333333 0.500000 Mg\n0.666667 0.333333 0.000000 Mg\n0.333333 0.666667 0.000000 Mg\n0.333333 0.666667 0.500000 Mg\n0.335985 -0.000000 0.250000 Ta\n-0.000000 0.335985 0.250000 Ta\n0.000000 0.000000 0.500000 Ta\n0.335985 0.335985 0.750000 Ta\n-0.000000 0.664016 0.750000 Ta\n0.664016 -0.000000 0.750000 Ta\n0.664016 0.664016 0.250000 Ta\n0.000000 0.000000 0.000000 Ta\n0.670120 0.670120 0.619886 N\n-0.000000 0.329881 0.880115 N\n-0.000000 0.329881 0.619886 N\n-0.000000 0.670120 0.380115 N\n-0.000000 0.670120 0.119886 N\n0.329881 -0.000000 0.619886 N\n0.329881 -0.000000 0.880115 N\n0.329881 0.329881 0.119886 N\n0.329881 0.329881 0.380115 N\n0.670120 -0.000000 0.380115 N\n0.670120 -0.000000 0.119886 N\n0.670120 0.670120 0.880115 N\n",
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{
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"created_at": "2022-09-04T14:38:03.435017Z",
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"structure_string": "Li6 Mn6 O12\n1.0\n5.115973 -0.007385 0.045835\n-0.079761 5.783444 0.002817\n-0.364380 -0.128068 7.162496\nLi Mn O\n6 6 12\ndirect\n0.409391 0.126861 0.176013 Li\n0.590609 0.873138 0.823989 Li\n0.912792 0.370827 0.167488 Li\n0.245289 0.880264 0.507928 Li\n0.087208 0.629172 0.832514 Li\n0.754711 0.119734 0.492074 Li\n0.083474 0.114654 0.832393 Mn\n0.242772 0.366622 0.494683 Mn\n0.757228 0.633376 0.505318 Mn\n0.591297 0.376946 0.837270 Mn\n0.408703 0.623052 0.162732 Mn\n0.916526 0.885344 0.167608 Mn\n0.084094 0.130240 0.336356 O\n0.266322 0.377520 0.996757 O\n0.233561 0.867463 0.015662 O\n0.733678 0.622478 0.003245 O\n0.766439 0.132536 0.984340 O\n0.397571 0.139189 0.675467 O\n0.433401 0.606291 0.661655 O\n0.915430 0.380232 0.661418 O\n0.915905 0.869759 0.663646 O\n0.566598 0.393708 0.338346 O\n0.602429 0.860809 0.324535 O\n0.084570 0.619766 0.338584 O\n",
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"created_at": "2022-09-04T14:37:36.238119Z",
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"structure_string": "Al4 Tl4 I16\n1.0\n0.000000 8.051339 0.084771\n7.813240 0.000000 0.000000\n0.000000 -1.677126 -15.940949\nAl Tl I\n4 4 16\ndirect\n0.243368 0.141712 0.638682 Al\n0.756631 0.641712 0.861318 Al\n0.243368 0.358288 0.138682 Al\n0.756631 0.858288 0.361318 Al\n0.743466 0.506292 0.141539 Tl\n0.743466 0.993708 0.641539 Tl\n0.256533 0.493708 0.858462 Tl\n0.256534 0.006292 0.358461 Tl\n0.137907 0.655220 0.088966 I\n0.862093 0.155220 0.411034 I\n0.421434 0.233493 0.030170 I\n0.574101 0.893631 0.219881 I\n0.992163 0.855682 0.841350 I\n0.578565 0.733493 0.469830 I\n0.007837 0.144317 0.158650 I\n0.992163 0.644317 0.341350 I\n0.137907 0.844780 0.588966 I\n0.007837 0.355682 0.658650 I\n0.862092 0.344780 0.911034 I\n0.425899 0.106369 0.780119 I\n0.574100 0.606369 0.719881 I\n0.421434 0.266507 0.530170 I\n0.578565 0.766507 0.969830 I\n0.425899 0.393631 0.280119 I\n",
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"formula_reduced": "AlTlI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-40687",
"created_at": "2022-09-04T14:38:03.431256Z",
"updated_at": "2022-09-04T14:38:03.431280Z",
"structure_string": "Cr2 Co6 O16\n1.0\n5.608718 0.000082 -0.000107\n-2.804288 4.857206 0.000203\n0.000205 -0.000375 8.547177\nCr Co O\n2 6 16\ndirect\n0.333386 0.666698 0.500174 Cr\n0.666609 0.333311 0.000174 Cr\n0.168088 0.831823 0.210811 Co\n0.168086 0.336277 0.210807 Co\n0.663627 0.831823 0.210797 Co\n0.336372 0.168197 0.710797 Co\n0.831912 0.663734 0.710812 Co\n0.831915 0.168193 0.710807 Co\n0.827797 0.655688 0.097885 O\n0.666741 0.333378 0.599549 O\n0.522317 0.044555 0.838479 O\n0.522315 0.477782 0.838485 O\n0.655781 0.827900 0.597856 O\n0.344221 0.172118 0.097857 O\n0.477686 0.522240 0.338478 O\n-0.000074 -0.000025 0.316624 O\n0.172204 0.344331 0.597883 O\n0.000075 0.000049 0.816625 O\n0.955499 0.477760 0.838506 O\n0.333257 0.666634 0.099549 O\n0.044500 0.522263 0.338506 O\n0.172203 0.827893 0.597886 O\n0.477684 0.955465 0.338485 O\n0.827798 0.172125 0.097883 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-O",
"density": 5.088811361204489,
"density_atomic": 0.10307058711609547,
"volume": 232.8501337919726,
"volume_molar": 5.842734507000382,
"formula_full": "Cr2 Co6 O16",
"formula_reduced": "CrCo3O8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.341114841666667,
"spacegroup": 186
}
]
}