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{
"id": "jvasp-24326",
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"structure_string": "Rb2 Mg2 As2 H24 O20\n1.0\n6.210296 0.000000 0.000000\n0.000000 6.973018 0.000000\n0.000000 0.000000 11.515192\nRb Mg As H O\n2 2 2 24 20\ndirect\n0.650597 0.000000 0.730894 Rb\n0.349404 0.500000 0.230894 Rb\n0.613249 0.000000 0.386497 Mg\n0.386752 0.500000 0.886497 Mg\n0.984158 0.500000 0.519901 As\n0.015842 0.000000 0.019901 As\n0.809715 0.677883 0.316977 H\n0.006622 0.384566 0.004727 H\n0.993379 0.884566 0.504727 H\n0.358706 0.760588 0.519382 H\n0.598628 0.321594 0.533160 H\n0.162536 0.000000 0.353636 H\n0.598628 0.678406 0.533160 H\n0.006622 0.615435 0.004727 H\n0.783852 0.203705 0.198778 H\n0.783852 0.796295 0.198778 H\n0.216149 0.296295 0.698778 H\n0.276743 0.000000 0.225914 H\n0.216149 0.703705 0.698778 H\n0.190286 0.177883 0.816977 H\n0.641294 0.260587 0.019382 H\n0.723258 0.500000 0.725914 H\n0.401373 0.821594 0.033160 H\n0.190286 0.822117 0.816977 H\n0.809715 0.322117 0.316977 H\n0.358706 0.239413 0.519382 H\n0.837464 0.500000 0.853636 H\n0.641294 0.739413 0.019382 H\n0.401373 0.178406 0.033160 H\n0.993379 0.115434 0.504727 H\n0.282879 0.722251 0.777623 O\n0.717121 0.222250 0.277623 O\n0.114947 0.704221 0.565710 O\n0.070048 0.500000 0.963577 O\n0.486176 0.707494 0.004047 O\n0.697454 0.500000 0.812600 O\n0.929953 0.000000 0.463577 O\n0.513825 0.207494 0.504047 O\n0.041339 0.000000 0.871745 O\n0.267377 0.000000 0.084506 O\n0.885054 0.204221 0.065710 O\n0.885054 0.795780 0.065710 O\n0.282879 0.277750 0.777623 O\n0.513825 0.792507 0.504047 O\n0.486176 0.292506 0.004047 O\n0.732623 0.500000 0.584506 O\n0.958662 0.500000 0.371745 O\n0.302546 0.000000 0.312601 O\n0.114947 0.295780 0.565710 O\n0.717121 0.777750 0.277623 O\n",
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{
"id": "jvasp-42514",
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"updated_at": "2022-09-04T14:38:29.810733Z",
"structure_string": "Na6 Fe2 O8\n1.0\n5.392415 0.000000 0.000000\n0.000000 5.947996 0.000000\n0.000000 0.000000 7.376431\nNa Fe O\n6 2 8\ndirect\n0.522868 0.847073 0.000000 Na\n0.015534 0.677704 0.241937 Na\n0.515535 0.322297 0.258063 Na\n0.022867 0.152928 0.500000 Na\n0.515535 0.322297 0.741937 Na\n0.015534 0.677704 0.758063 Na\n0.000960 0.182180 0.000000 Fe\n0.500961 0.817821 0.500000 Fe\n0.094913 0.905290 0.000000 O\n0.684864 0.202055 0.000000 O\n0.090298 0.298705 0.207188 O\n0.590298 0.701296 0.292812 O\n0.184863 0.797946 0.500000 O\n0.594913 0.094711 0.500000 O\n0.590298 0.701296 0.707188 O\n0.090298 0.298705 0.792812 O\n",
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{
"id": "jvasp-58443",
"created_at": "2022-09-04T14:38:33.224270Z",
"updated_at": "2022-09-04T14:38:33.224296Z",
"structure_string": "Ho2 Bi4 O12\n1.0\n5.602647 -0.000209 -0.000094\n0.000130 6.087001 0.000181\n0.000268 0.000415 8.230095\nHo Bi O\n2 4 12\ndirect\n0.965387 0.912950 0.250012 Ho\n0.465384 0.587051 0.749983 Ho\n0.989839 0.481544 0.002732 Bi\n0.989828 0.481528 0.497276 Bi\n0.489818 0.018469 0.502727 Bi\n0.489849 0.018453 0.997271 Bi\n0.220197 0.767278 0.939379 O\n0.330002 0.329884 0.929724 O\n0.329980 0.329885 0.570271 O\n0.342777 0.031957 0.249995 O\n0.599792 0.942403 0.749996 O\n0.829980 0.170118 0.429730 O\n0.720197 0.732723 0.060625 O\n0.220155 0.767296 0.560603 O\n0.829997 0.170113 0.070276 O\n0.842779 0.468042 0.750008 O\n0.720155 0.732703 0.439400 O\n0.099791 0.557595 0.249999 O\n",
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{
"id": "jvasp-45292",
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"updated_at": "2022-09-04T14:38:33.404311Z",
"structure_string": "Hg2 B8 O14\n1.0\n4.220908 0.000000 0.000000\n0.000000 4.421792 0.000000\n0.000000 0.000000 10.762491\nHg B O\n2 8 14\ndirect\n0.404283 0.184354 0.500000 Hg\n0.904284 0.815645 0.000000 Hg\n0.408692 0.325923 0.879792 B\n0.928984 0.173645 0.248875 B\n0.428984 0.826354 0.251125 B\n0.908693 0.674077 0.620208 B\n0.908693 0.674077 0.379792 B\n0.408692 0.325923 0.120208 B\n0.928984 0.173645 0.751125 B\n0.428984 0.826354 0.748875 B\n0.016408 0.772452 0.500000 O\n0.516408 0.227548 0.000000 O\n0.573517 0.134489 0.222115 O\n0.073517 0.865511 0.277885 O\n0.073517 0.865511 0.722115 O\n0.573517 0.134489 0.777885 O\n0.570173 0.729478 0.365299 O\n0.980874 0.354506 0.359397 O\n0.980874 0.354506 0.640603 O\n0.480874 0.645494 0.859397 O\n0.070173 0.270521 0.865299 O\n0.070173 0.270521 0.134701 O\n0.480874 0.645494 0.140603 O\n0.570173 0.729478 0.634701 O\n",
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"formula_full": "Hg2 B8 O14",
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},
{
"id": "jvasp-56663",
"created_at": "2022-09-04T14:38:33.700600Z",
"updated_at": "2022-09-04T14:38:33.700632Z",
"structure_string": "Li4 Mn2 Si2 O8\n1.0\n4.995106 0.000000 0.000000\n0.000000 5.355460 0.000000\n0.000000 0.000000 6.318914\nLi Mn Si O\n4 2 2 8\ndirect\n0.556401 0.330370 0.250577 Li\n0.556401 0.330370 0.749423 Li\n0.056401 0.669630 0.750576 Li\n0.056401 0.669630 0.249423 Li\n0.558512 0.826837 0.000000 Mn\n0.058511 0.173163 0.500000 Mn\n0.049960 0.177682 0.000000 Si\n0.549961 0.822318 0.500000 Si\n0.718682 0.182889 0.000000 O\n0.163367 0.321855 0.213720 O\n0.663367 0.678145 0.713720 O\n0.218682 0.817111 0.500000 O\n0.148353 0.881206 0.000000 O\n0.648353 0.118794 0.500000 O\n0.663367 0.678145 0.286279 O\n0.163367 0.321855 0.786279 O\n",
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},
{
"id": "jvasp-55806",
"created_at": "2022-09-04T14:38:33.979343Z",
"updated_at": "2022-09-04T14:38:33.979366Z",
"structure_string": "K2 Mn2 P2 H4 O10\n1.0\n4.861874 0.000000 0.000000\n0.000000 5.703418 0.000000\n0.000000 0.000000 8.317321\nK Mn P H O\n2 2 2 4 10\ndirect\n0.628104 0.500000 0.458423 K\n0.128105 0.000000 0.541577 K\n0.522970 0.500000 0.019992 Mn\n0.022970 0.000000 0.980008 Mn\n0.083397 0.500000 0.778574 P\n0.583397 0.000000 0.221426 P\n0.073178 0.361382 0.202152 H\n0.573177 0.138618 0.797848 H\n0.073178 0.638618 0.202152 H\n0.573177 0.861382 0.797848 H\n0.725027 0.781519 0.138394 O\n0.194448 0.500000 0.214205 O\n0.694448 0.000000 0.785795 O\n0.272435 0.000000 0.184868 O\n0.772435 0.500000 0.815132 O\n0.635233 0.000000 0.402433 O\n0.135233 0.500000 0.597567 O\n0.725027 0.218482 0.138394 O\n0.225027 0.281519 0.861606 O\n0.225027 0.718482 0.861606 O\n",
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"formula_full": "K2 Mn2 P2 H4 O10",
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},
{
"id": "jvasp-52200",
"created_at": "2022-09-04T14:38:34.273640Z",
"updated_at": "2022-09-04T14:38:34.273664Z",
"structure_string": "Li6 Cu2 F8\n1.0\n5.089990 0.000000 0.000000\n0.000000 5.476952 0.000000\n0.000000 0.000000 6.300765\nLi Cu F\n6 2 8\ndirect\n0.504804 0.824873 0.000000 Li\n0.504345 0.336813 0.249100 Li\n0.004345 0.663186 0.250900 Li\n0.004804 0.175126 0.500000 Li\n0.004345 0.663186 0.749101 Li\n0.504345 0.336813 0.750900 Li\n-0.000647 0.157863 0.000000 Cu\n0.499353 0.842136 0.500000 Cu\n0.138299 0.798561 0.000000 F\n0.588043 0.159457 0.000000 F\n0.638039 0.653245 0.230830 F\n0.138039 0.346755 0.269171 F\n0.088043 0.840543 0.500000 F\n0.638299 0.201439 0.500000 F\n0.138039 0.346755 0.730830 F\n0.638039 0.653245 0.769171 F\n",
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{
"id": "jvasp-33908",
"created_at": "2022-09-04T14:38:36.099844Z",
"updated_at": "2022-09-04T14:38:36.099878Z",
"structure_string": "Te12 Mo8 S4\n1.0\n-1.909133 -2.902216 -0.000411\n-0.000459 -0.001565 14.238257\n-8.050114 9.453689 0.001756\nTe Mo S\n12 8 4\ndirect\n0.644338 0.389532 0.644326 Te\n0.105648 0.889516 0.605646 Te\n0.917516 0.111439 0.417520 Te\n0.583250 0.875436 0.083249 Te\n0.407660 0.380934 0.907668 Te\n0.395433 0.124308 0.895429 Te\n0.592090 0.618296 0.092098 Te\n0.342325 0.880925 0.342309 Te\n0.166735 0.375441 0.166725 Te\n0.157927 0.118300 0.157928 Te\n0.354575 0.624294 0.354591 Te\n0.832508 0.611430 0.832510 Te\n0.332657 0.243657 0.332648 Mo\n0.677896 0.751945 0.677909 Mo\n0.813087 0.256303 0.813089 Mo\n0.936910 0.756287 0.436908 Mo\n0.072105 0.251960 0.572090 Mo\n0.417345 0.743650 0.917351 Mo\n0.574398 0.248025 0.074395 Mo\n0.175605 0.748020 0.175608 Mo\n0.906102 0.347459 0.406077 S\n0.095613 0.652690 0.595630 S\n0.654398 0.152709 0.654388 S\n0.843887 0.847450 0.843900 S\n",
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},
{
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"created_at": "2022-09-04T14:38:36.232029Z",
"updated_at": "2022-09-04T14:38:36.232061Z",
"structure_string": "Cu4 As4 Pb4 S12\n1.0\n0.000000 8.125979 -0.000018\n7.698503 0.000000 0.000000\n0.000000 -0.000019 -8.793964\nCu As Pb S\n4 4 4 12\ndirect\n0.276733 0.759958 0.569198 Cu\n0.723264 0.259959 0.069198 Cu\n0.723264 0.740041 0.069198 Cu\n0.276733 0.240041 0.569198 Cu\n0.935818 0.000000 0.424195 As\n0.503502 0.500000 0.339754 As\n0.496496 0.000000 0.839754 As\n0.064180 0.500000 0.924195 As\n0.556083 0.500000 0.808856 Pb\n0.443915 0.000000 0.308856 Pb\n0.078430 0.000000 -0.000034 Pb\n0.921568 0.500000 0.499966 Pb\n0.221677 0.500000 0.702776 S\n0.247674 0.000000 0.716780 S\n0.559459 0.274985 0.506652 S\n0.440539 0.774985 0.006652 S\n0.559459 0.725015 0.506652 S\n0.893621 0.729309 0.855428 S\n0.893621 0.270691 0.855428 S\n0.106378 0.229309 0.355428 S\n0.440539 0.225015 0.006652 S\n0.752323 0.500000 0.216780 S\n0.778321 0.000000 0.202776 S\n0.106378 0.770690 0.355428 S\n",
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{
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"created_at": "2022-09-04T14:38:37.155918Z",
"updated_at": "2022-09-04T14:38:37.155936Z",
"structure_string": "Te8 Mo8 S8\n1.0\n-1.856992 -2.824433 -0.000177\n0.000998 -0.001489 14.281857\n-7.816038 9.184301 0.000252\nTe Mo S\n8 8 8\ndirect\n0.804563 0.607421 0.804643 Te\n0.552084 0.882563 0.052161 Te\n0.424516 0.391014 0.924436 Te\n0.575794 0.623801 0.075878 Te\n0.325522 0.891014 0.325598 Te\n0.197952 0.382580 0.197870 Te\n0.174175 0.123812 0.174097 Te\n0.945385 0.107446 0.445309 Te\n0.361069 0.242729 0.360987 Mo\n0.641545 0.744148 0.641632 Mo\n0.842948 0.255655 0.842866 Mo\n0.907052 0.755654 0.407135 Mo\n0.108452 0.244166 0.608365 Mo\n0.388930 0.742703 0.889011 Mo\n0.594183 0.257403 0.094103 Mo\n0.155820 0.757394 0.155900 Mo\n0.427611 0.154572 0.927530 S\n0.057364 0.639647 0.557455 S\n0.074833 0.855480 0.574920 S\n0.692591 0.139656 0.692504 S\n0.675213 0.355490 0.675123 S\n0.807305 0.845527 0.807388 S\n0.322358 0.654570 0.322444 S\n0.942729 0.345555 0.442643 S\n",
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{
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"created_at": "2022-09-04T14:38:39.947140Z",
"updated_at": "2022-09-04T14:38:39.947151Z",
"structure_string": "Ag2 Sb2 S2\n1.0\n3.846213 0.000000 0.000000\n0.000000 5.489335 0.000000\n0.000000 0.000000 6.757095\nAg Sb S\n2 2 2\ndirect\n0.000000 0.292089 0.006117 Ag\n0.500000 0.707909 0.506118 Ag\n0.000000 0.064006 0.385544 Sb\n0.500000 0.935993 0.885544 Sb\n0.500000 0.592192 0.116038 S\n0.000000 0.407807 0.616038 S\n",
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},
{
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"created_at": "2022-09-04T14:38:38.931080Z",
"updated_at": "2022-09-04T14:38:38.931101Z",
"structure_string": "Fe2 O2 F2\n1.0\n2.880088 0.000000 -0.000000\n-0.000000 4.370062 -0.000028\n0.000000 0.000021 4.560034\nFe O F\n2 2 2\ndirect\n0.500000 0.496730 0.461399 Fe\n0.000000 0.996732 0.038600 Fe\n-0.000000 0.282724 0.321489 O\n0.500000 0.782724 0.178510 O\n0.500000 0.220544 0.820115 F\n-0.000000 0.720544 0.679884 F\n",
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"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.1106230941666666,
"spacegroup": 31
}
]
}