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{
"id": "jvasp-99558",
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"structure_string": "Ca1 Nd1 Cr1 O4\n1.0\n3.677351 0.025698 -5.491796\n-0.318344 3.663636 -5.491796\n-0.023397 -0.025698 6.609250\nCa Nd Cr O\n1 1 1 4\ndirect\n0.641828 0.641829 0.000000 Ca\n0.359681 0.359681 0.000000 Nd\n0.006911 0.006911 0.000000 Cr\n0.995719 0.495720 0.499999 O\n0.495720 0.995720 0.500000 O\n0.830597 0.830598 0.000001 O\n0.169544 0.169544 0.000000 O\n",
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{
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"structure_string": "Li2 Fe3 Te1 O8\n1.0\n5.976979 0.137571 0.097277\n3.107630 5.107430 0.097277\n3.107630 1.794190 4.782906\nLi Fe Te O\n2 3 1 8\ndirect\n0.128129 0.128128 0.128129 Li\n0.871871 0.871870 0.871873 Li\n-0.000000 0.500000 0.500001 Fe\n0.500000 -0.000000 0.500001 Fe\n0.500000 0.500000 0.000001 Fe\n0.500000 0.499999 0.500001 Te\n0.265147 0.265147 0.265148 O\n0.254076 0.254076 0.717601 O\n0.254076 0.717600 0.254077 O\n0.717600 0.254076 0.254077 O\n0.282400 0.745923 0.745925 O\n0.745923 0.282399 0.745925 O\n0.745923 0.745923 0.282401 O\n0.734853 0.734852 0.734855 O\n",
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{
"id": "jvasp-102898",
"created_at": "2022-09-04T14:36:37.823030Z",
"updated_at": "2022-09-04T14:36:37.823053Z",
"structure_string": "Rb2 Nd1 Au1 Cl6\n1.0\n6.629192 -0.000000 3.827366\n2.209731 6.250063 3.827366\n0.000000 -0.000000 7.654732\nRb Nd Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500001 Au\n0.749747 0.250253 0.250253 Cl\n0.250253 0.250253 0.749747 Cl\n0.250253 0.749747 0.749748 Cl\n0.250253 0.749747 0.250253 Cl\n0.749747 0.250253 0.749748 Cl\n0.749747 0.749747 0.250254 Cl\n",
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"volume_molar": 19.099670946528143,
"formula_full": "Rb2 Nd1 Au1 Cl6",
"formula_reduced": "Rb2NdAuCl6",
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"spacegroup": 225
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{
"id": "jvasp-97426",
"created_at": "2022-09-04T14:36:18.190249Z",
"updated_at": "2022-09-04T14:36:18.190277Z",
"structure_string": "Ba2 Pr4 Ti6 O20\n1.0\n3.891955 0.000000 -0.531972\n0.000000 7.693880 0.000000\n-0.028034 0.000000 14.297834\nBa Pr Ti O\n2 4 6 20\ndirect\n0.261299 0.750000 0.514330 Ba\n0.746969 0.250000 0.485670 Ba\n0.576917 0.250000 0.145590 Pr\n0.431328 0.750000 0.854410 Pr\n0.424147 0.250000 0.840053 Pr\n0.584093 0.750000 0.159947 Pr\n0.004117 0.500000 0.000000 Ti\n0.004117 0.000000 0.000000 Ti\n0.857513 0.505327 0.706791 Ti\n0.857513 0.994673 0.706791 Ti\n0.150723 0.005327 0.293209 Ti\n0.150723 0.494673 0.293209 Ti\n0.635892 0.007327 0.263540 O\n0.127532 0.250000 0.246808 O\n0.150935 0.750000 0.293612 O\n0.937162 0.049290 0.866076 O\n0.796189 0.547320 0.584107 O\n0.071087 0.549290 0.133924 O\n0.372352 0.992673 0.736460 O\n0.937162 0.450710 0.866076 O\n0.504117 0.000000 0.000000 O\n0.988510 0.750000 0.968758 O\n0.880723 0.750000 0.753192 O\n0.019752 0.250000 0.031242 O\n0.635892 0.492673 0.263540 O\n0.071087 0.950710 0.133924 O\n0.504117 0.500000 0.000000 O\n0.372352 0.507327 0.736460 O\n0.212082 0.047320 0.415892 O\n0.796189 0.952680 0.584107 O\n0.212082 0.452680 0.415892 O\n0.857322 0.250000 0.706387 O\n",
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{
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"updated_at": "2022-09-04T14:36:32.114448Z",
"structure_string": "Li1 Mg1 Sn1 Au1\n1.0\n4.094284 0.000000 2.363837\n1.364761 3.860128 2.363837\n-0.000000 -0.000000 4.727672\nLi Mg Sn Au\n1 1 1 1\ndirect\n0.749999 0.750000 0.750001 Li\n0.499999 0.500000 0.500001 Mg\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Au\n",
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},
{
"id": "jvasp-101890",
"created_at": "2022-09-04T14:36:38.553579Z",
"updated_at": "2022-09-04T14:36:38.553614Z",
"structure_string": "Ti1 H10 C6 O4\n1.0\n4.665601 -0.087612 0.677548\n0.906799 5.904753 1.642370\n-0.017355 0.221823 6.956707\nTi H C O\n1 10 6 4\ndirect\n0.970675 0.801259 0.710788 Ti\n0.912458 0.773209 0.332306 H\n0.006848 0.502504 0.512411 H\n0.248536 0.941587 0.967600 H\n0.860568 0.991735 -0.003505 H\n0.283269 0.677295 0.379715 H\n0.799190 0.182347 0.239785 H\n0.644015 0.403970 0.344333 H\n0.179952 0.436787 0.182544 H\n0.325849 0.209994 0.083557 H\n0.061426 0.192216 0.808109 H\n0.055087 0.011400 0.886762 C\n0.059014 0.678806 0.447499 C\n0.465539 0.094344 0.475326 C\n0.495807 0.516541 0.937467 C\n0.590633 0.264805 0.292951 C\n0.385928 0.351623 0.127992 C\n0.747747 0.575697 0.922559 O\n0.633550 -0.004178 0.618974 O\n0.214023 0.050484 0.485672 O\n0.332949 0.591917 0.794475 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 1.689230250329089,
"density_atomic": 0.11011309279091987,
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"formula_full": "Ti1 H10 C6 O4",
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},
{
"id": "jvasp-21158",
"created_at": "2022-09-04T14:37:30.400220Z",
"updated_at": "2022-09-04T14:37:30.400247Z",
"structure_string": "Ba2 Ta6 Te2 O21\n1.0\n5.728635 0.000000 0.000000\n-2.864317 8.385278 -0.986500\n0.000000 -0.015876 9.674633\nBa Ta Te O\n2 6 2 21\ndirect\n0.137648 0.275295 0.527272 Ba\n0.862351 0.724704 0.472728 Ba\n0.676651 0.353302 0.175188 Ta\n0.479129 0.958260 0.335763 Ta\n0.520870 0.041740 0.664237 Ta\n0.900233 0.800467 0.080426 Ta\n0.099766 0.199533 0.919574 Ta\n0.323348 0.646698 0.824812 Ta\n0.275259 0.550519 0.246748 Te\n0.724739 0.449480 0.753252 Te\n0.897922 0.292334 0.053849 O\n0.394411 0.292334 0.053849 O\n0.102076 0.707666 0.946151 O\n0.458908 0.436388 0.331546 O\n0.022520 0.563612 0.668454 O\n0.582102 0.164205 0.279454 O\n0.641765 0.283531 0.601819 O\n0.358234 0.716469 0.398181 O\n0.722207 -0.000000 0.500000 O\n0.277792 -0.000000 0.500000 O\n0.605587 0.707666 0.946151 O\n0.824224 0.132276 0.779828 O\n0.691947 0.867724 0.220172 O\n0.175775 0.867724 0.220172 O\n0.308051 0.132276 0.779828 O\n0.000000 0.000000 0.000000 O\n0.208952 0.417903 0.846935 O\n0.791047 0.582097 0.153064 O\n0.417897 0.835795 0.720546 O\n0.977479 0.436388 0.331546 O\n0.541091 0.563612 0.668454 O\n",
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},
{
"id": "jvasp-10702",
"created_at": "2022-09-04T14:37:14.560102Z",
"updated_at": "2022-09-04T14:37:14.560129Z",
"structure_string": "Ba2 Pr1 Sb1 O6\n1.0\n5.320699 0.000000 3.071907\n1.773566 5.016403 3.071907\n0.000000 0.000000 6.143814\nBa Pr Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.750000 Ba\n0.500001 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Sb\n0.231498 0.768502 0.768503 O\n0.231498 0.768502 0.231497 O\n0.768503 0.231497 0.768503 O\n0.231497 0.231497 0.768503 O\n0.768503 0.231497 0.231497 O\n0.768504 0.768502 0.231498 O\n",
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"volume": 163.9831290121832,
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},
{
"id": "jvasp-57600",
"created_at": "2022-09-04T14:37:29.329433Z",
"updated_at": "2022-09-04T14:37:29.329463Z",
"structure_string": "Rb2 K1 Co1 F6\n1.0\n5.327244 0.000000 3.075685\n1.775748 5.022573 3.075685\n0.000000 0.000000 6.151371\nRb K Co F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 K\n0.000000 0.000000 0.000000 Co\n0.214350 0.214350 0.785649 F\n0.785649 0.214350 0.785649 F\n0.214351 0.785649 0.214350 F\n0.785649 0.785649 0.214349 F\n0.214351 0.785649 0.785649 F\n0.785649 0.214350 0.214350 F\n",
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{
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"structure_string": "Sr2 Ti2 Si4 O14\n1.0\n5.059328 0.000000 -1.869518\n0.000000 7.135591 -0.000000\n-0.015274 0.000000 7.739254\nSr Ti Si O\n2 2 4 14\ndirect\n0.801357 0.250000 0.602712 Sr\n0.198645 0.750000 0.397287 Sr\n0.890696 0.750000 0.781389 Ti\n0.109305 0.250000 0.218610 Ti\n0.609805 0.524850 0.219610 Si\n0.609805 0.975150 0.219610 Si\n0.390196 0.024850 0.780390 Si\n0.390196 0.475150 0.780390 Si\n0.992672 0.250000 0.985341 O\n0.595823 0.562710 0.690362 O\n0.905460 0.437290 0.309637 O\n0.500000 0.500000 -0.000000 O\n0.595823 0.937289 0.690362 O\n0.905460 0.062710 0.309637 O\n0.094541 0.937289 0.690362 O\n0.404178 0.062710 0.309638 O\n0.094541 0.562710 0.690362 O\n0.404178 0.437290 0.309638 O\n0.007329 0.750000 0.014658 O\n0.359346 0.250000 0.718690 O\n0.640655 0.750000 0.281310 O\n0.500000 0.000000 -0.000000 O\n",
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},
{
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"created_at": "2022-09-04T14:37:29.529228Z",
"updated_at": "2022-09-04T14:37:29.529265Z",
"structure_string": "Ti1 Mn1 V4 O12\n1.0\n6.706343 -0.028169 -0.047890\n-0.742167 6.665209 0.047890\n-1.443402 1.297068 5.266675\nTi Mn V O\n1 1 4 12\ndirect\n0.913830 0.913831 0.250000 Ti\n0.084817 0.084817 0.750001 Mn\n0.197511 0.604811 0.762741 V\n0.389040 0.801124 0.261216 V\n0.604811 0.197510 0.737260 V\n0.801123 0.389041 0.238785 V\n0.817173 0.027701 0.859604 O\n0.616018 0.331365 0.421947 O\n0.634168 0.920402 0.248037 O\n0.668861 0.386302 0.925137 O\n0.331365 0.616018 0.078054 O\n0.182037 0.969899 0.122821 O\n0.386302 0.668861 0.574864 O\n0.920402 0.634168 0.251964 O\n0.097485 0.357455 0.774121 O\n0.027702 0.817173 0.640397 O\n0.357455 0.097485 0.725880 O\n0.969899 0.182037 0.377180 O\n",
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},
{
"id": "jvasp-21944",
"created_at": "2022-09-04T14:37:30.412619Z",
"updated_at": "2022-09-04T14:37:30.412641Z",
"structure_string": "Rb2 Na1 Er1 F6\n1.0\n5.404798 -0.000000 3.120462\n1.801599 5.095693 3.120462\n-0.000000 0.000000 6.240924\nRb Na Er F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.750000 0.749999 Rb\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.499999 Er\n0.256580 0.743420 0.743420 F\n0.256580 0.743420 0.256579 F\n0.743421 0.256580 0.743419 F\n0.256580 0.256580 0.743420 F\n0.743421 0.256580 0.256579 F\n0.743421 0.743420 0.256579 F\n",
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}
]
}