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{
"id": "jvasp-111911",
"created_at": "2022-09-04T14:38:42.489695Z",
"updated_at": "2022-09-04T14:38:42.489729Z",
"structure_string": "Ba1 Mo1 P2 O8\n1.0\n4.923777 -0.004587 0.328327\n2.053014 4.475347 0.328327\n0.017726 0.011359 7.827700\nBa Mo P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mo\n0.369920 0.369920 0.290118 P\n0.630081 0.630080 0.709883 P\n0.285457 0.762146 0.687474 O\n0.686190 0.686189 0.890059 O\n0.714543 0.237854 0.312527 O\n0.235499 0.235498 0.438424 O\n0.764502 0.764502 0.561577 O\n0.237854 0.714543 0.312527 O\n0.313811 0.313811 0.109941 O\n0.762147 0.285457 0.687474 O\n",
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{
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"structure_string": "Ba1 Mo1 P2 O8\n1.0\n4.925486 -0.033453 0.304841\n2.081040 4.462733 0.328035\n0.054031 -0.006258 7.827585\nBa Mo P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Mo\n0.369879 0.369880 0.290101 P\n0.630121 0.630120 0.709898 P\n0.762150 0.285507 0.687452 O\n0.686224 0.686160 0.890097 O\n0.237851 0.714493 0.312547 O\n0.235445 0.235466 0.438352 O\n0.764556 0.764534 0.561647 O\n0.714506 0.237747 0.312523 O\n0.313776 0.313840 0.109901 O\n0.285494 0.762253 0.687476 O\n",
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{
"id": "jvasp-99527",
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"updated_at": "2022-09-04T14:36:11.929006Z",
"structure_string": "Na3 Au1 F6\n1.0\n5.220500 -0.000000 3.014057\n1.740167 4.921935 3.014057\n-0.000000 -0.000000 6.028114\nNa Au F\n3 1 6\ndirect\n0.750001 0.749999 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.752349 0.247651 0.247651 F\n0.247651 0.247651 0.752349 F\n0.247651 0.752349 0.752349 F\n0.247651 0.752349 0.247651 F\n0.752349 0.247651 0.752349 F\n0.752350 0.752349 0.247651 F\n",
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"volume": 154.89215815732013,
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"formula_full": "Na3 Au1 F6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
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{
"id": "jvasp-54857",
"created_at": "2022-09-04T14:37:55.055105Z",
"updated_at": "2022-09-04T14:37:55.055130Z",
"structure_string": "Al10 Mo2\n1.0\n4.788703 -0.004126 7.886826\n2.203749 4.251493 7.886826\n-0.006793 -0.004126 9.226791\nAl Mo\n10 2\ndirect\n0.330519 0.330517 0.330519 Al\n0.750000 0.402674 0.097326 Al\n0.250001 0.597323 0.902676 Al\n0.169482 0.169481 0.169482 Al\n0.597325 0.902674 0.250001 Al\n0.669482 0.669480 0.669483 Al\n0.402676 0.097323 0.750001 Al\n0.830519 0.830516 0.830520 Al\n0.902676 0.249998 0.597326 Al\n0.097325 0.749999 0.402676 Al\n0.500001 0.499999 0.500001 Mo\n0.000000 0.000000 0.000000 Mo\n",
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"elements": [
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"volume": 188.24551358608477,
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"formula_full": "Al10 Mo2",
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{
"id": "jvasp-86558",
"created_at": "2022-09-04T14:36:20.558580Z",
"updated_at": "2022-09-04T14:36:20.558606Z",
"structure_string": "Cr3 Ag1 O8\n1.0\n5.034307 -0.059326 0.220118\n2.045757 4.600283 0.220112\n-0.078206 -0.050166 6.858014\nCr Ag O\n3 1 8\ndirect\n-0.000001 0.000002 0.499999 Cr\n0.646420 0.646415 0.277553 Cr\n0.353586 0.353580 0.722446 Cr\n0.000000 0.000000 0.000000 Ag\n0.786722 0.277676 0.296942 O\n0.277677 0.786719 0.296943 O\n0.260368 0.260365 0.935030 O\n0.222905 0.222901 0.546440 O\n0.777096 0.777096 0.453561 O\n0.739635 0.739633 0.064969 O\n0.213280 0.722321 0.703058 O\n0.722321 0.213281 0.703058 O\n",
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"density_atomic": 0.07510706650451497,
"volume": 159.77191705761314,
"volume_molar": 8.018074783466595,
"formula_full": "Cr3 Ag1 O8",
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"spacegroup": 12
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{
"id": "jvasp-47210",
"created_at": "2022-09-04T14:38:06.726012Z",
"updated_at": "2022-09-04T14:38:06.726044Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n4.814993 0.024226 0.047645\n-0.044148 7.381088 0.010020\n-0.082511 0.007873 7.858230\nBa Ca I\n1 1 4\ndirect\n0.514447 0.003099 0.505477 Ba\n0.014616 0.502971 0.005558 Ca\n0.014209 0.726690 0.669134 I\n0.014687 0.279833 0.342349 I\n0.515040 0.742141 0.140433 I\n0.514086 0.263774 0.870784 I\n",
"nsites": 6,
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"Ca",
"I"
],
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"density_atomic": 0.02148092261489404,
"volume": 279.3176116113296,
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"formula_full": "Ba1 Ca1 I4",
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"spacegroup": 10
},
{
"id": "jvasp-66135",
"created_at": "2022-09-04T14:35:49.583165Z",
"updated_at": "2022-09-04T14:35:49.583192Z",
"structure_string": "Ba1 Te1 Cl1\n1.0\n0.000000 3.941730 3.941730\n3.941730 0.000000 3.941730\n3.941730 3.941730 0.000000\nBa Te Cl\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Cl\n",
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],
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"density_atomic": 0.024492360372363648,
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"formula_anonymous": "ABC",
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{
"id": "jvasp-42411",
"created_at": "2022-09-04T14:38:15.045599Z",
"updated_at": "2022-09-04T14:38:15.045626Z",
"structure_string": "Ti6 Mn2 O16\n1.0\n2.963552 -5.133022 -0.000000\n2.963552 5.133022 -0.000000\n-0.000000 -0.000000 8.753147\nTi Mn O\n6 2 16\ndirect\n0.166609 0.833391 0.793762 Ti\n0.666781 0.833390 0.793762 Ti\n0.166609 0.333219 0.793762 Ti\n0.833390 0.666781 0.293762 Ti\n0.333219 0.166609 0.293762 Ti\n0.833391 0.166609 0.293762 Ti\n0.333333 0.666667 0.516936 Mn\n0.666667 0.333333 0.016936 Mn\n0.348500 0.174250 0.895630 O\n0.666667 0.333333 0.406560 O\n0.946772 0.473386 0.155018 O\n0.526614 0.473386 0.155018 O\n0.174250 0.348500 0.395630 O\n0.825749 0.651499 0.895630 O\n0.473386 0.526614 0.655018 O\n0.000000 0.000000 0.685408 O\n0.651499 0.825749 0.395630 O\n0.000000 0.000000 0.185408 O\n0.526614 0.053228 0.155018 O\n0.333333 0.666667 0.906560 O\n0.473386 0.946772 0.655018 O\n0.174250 0.825749 0.395630 O\n0.053228 0.526614 0.655018 O\n0.825749 0.174250 0.895630 O\n",
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"formula_full": "Ti6 Mn2 O16",
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"spacegroup": 186
},
{
"id": "jvasp-69839",
"created_at": "2022-09-04T14:35:49.331126Z",
"updated_at": "2022-09-04T14:35:49.331154Z",
"structure_string": "Mg2 Be1 Cd2\n1.0\n-1.955265 1.955265 7.531786\n1.955265 -1.955265 7.531786\n1.955265 1.955265 -7.531786\nMg Be Cd\n2 1 2\ndirect\n0.592676 0.592676 0.000000 Mg\n0.407324 0.407324 0.000000 Mg\n0.000000 0.000000 0.000000 Be\n0.750001 0.250000 0.500001 Cd\n0.250000 0.750001 0.500001 Cd\n",
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],
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"volume": 115.1779159025343,
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{
"id": "jvasp-88673",
"created_at": "2022-09-04T14:35:48.689202Z",
"updated_at": "2022-09-04T14:35:48.689218Z",
"structure_string": "Fe8 P4 O16 F4\n1.0\n6.108023 0.000000 2.251324\n2.569174 6.386762 2.441065\n-0.008245 0.004985 9.433811\nFe P O F\n8 4 16 4\ndirect\n0.844437 0.387231 0.988016 Fe\n0.155563 0.612769 0.011982 Fe\n0.280313 0.887232 0.488017 Fe\n0.762752 0.543420 0.639565 Fe\n0.554260 0.043422 0.139565 Fe\n0.237248 0.456580 0.360434 Fe\n0.445741 0.956578 0.860433 Fe\n0.719686 0.112767 0.511982 Fe\n0.270382 0.461352 0.692742 P\n0.924476 0.038647 0.807258 P\n0.729619 0.538648 0.307257 P\n0.075525 0.961352 0.192743 P\n0.890722 0.463887 0.420489 O\n0.433401 0.228055 0.698278 O\n0.109279 0.536112 0.579511 O\n0.566598 0.771944 0.301722 O\n0.859735 0.271944 0.801722 O\n0.140265 0.728056 0.198277 O\n0.847035 0.100910 0.133039 O\n0.580986 0.399090 0.366960 O\n0.152965 0.899089 0.866959 O\n0.419014 0.600910 0.633039 O\n0.035391 0.988997 0.357042 O\n0.275096 0.036113 0.079511 O\n0.964610 0.011001 0.642958 O\n0.118572 0.488998 0.857042 O\n0.724904 0.963885 0.920487 O\n0.881429 0.511000 0.142958 O\n0.374853 0.137968 0.394493 F\n0.407315 0.362032 0.105506 F\n0.625146 0.862031 0.605506 F\n0.592686 0.637966 0.894494 F\n",
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{
"id": "jvasp-64452",
"created_at": "2022-09-04T14:38:13.127758Z",
"updated_at": "2022-09-04T14:38:13.127788Z",
"structure_string": "Ba4 Ca1 Ge1\n1.0\n-0.000000 5.129761 5.129761\n5.129761 0.000000 5.129761\n5.129761 5.129761 0.000000\nBa Ca Ge\n4 1 1\ndirect\n0.118921 0.627026 0.627026 Ba\n0.627026 0.627026 0.627026 Ba\n0.627026 0.118921 0.627026 Ba\n0.627026 0.627026 0.118921 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:38:27.380562Z",
"updated_at": "2022-09-04T14:38:27.380575Z",
"structure_string": "Ba4 Ca4 Al4 F28\n1.0\n0.000000 5.378496 0.008176\n5.397450 0.000000 0.000000\n0.000000 -4.613393 -18.964103\nBa Ca Al F\n4 4 4 28\ndirect\n0.681470 0.761428 0.432515 Ba\n0.318531 0.761428 0.067484 Ba\n0.318531 0.238572 0.567484 Ba\n0.681470 0.238572 0.932515 Ba\n0.500000 0.321299 0.250000 Ca\n0.000000 0.794462 0.250000 Ca\n0.500001 0.678701 0.750000 Ca\n0.000000 0.205538 0.750000 Ca\n0.181513 0.774031 0.880525 Al\n0.818488 0.774031 0.619474 Al\n0.818488 0.225969 0.119474 Al\n0.181513 0.225969 0.380525 Al\n0.882465 0.138804 0.318754 F\n0.964304 0.407067 0.063681 F\n0.117536 0.861195 0.681245 F\n0.882465 0.861195 0.818754 F\n0.117536 0.138804 0.181245 F\n0.724617 0.361716 0.807698 F\n0.760772 0.486472 0.173693 F\n0.760772 0.513528 0.673693 F\n0.239229 0.513528 0.826306 F\n0.275384 0.361716 0.692301 F\n0.035697 0.407067 0.436319 F\n0.239229 0.486472 0.326306 F\n0.035697 0.592933 0.936319 F\n0.657399 0.969966 0.675771 F\n0.501744 0.718885 0.560350 F\n0.498257 0.718885 0.939649 F\n0.498257 0.281115 0.439649 F\n0.501744 0.281115 0.060350 F\n0.724617 0.638284 0.307698 F\n0.342602 0.969966 0.824229 F\n0.342602 0.030034 0.324229 F\n0.657399 0.030034 0.175771 F\n0.160624 0.951128 0.434260 F\n0.839377 0.951128 0.065740 F\n0.839377 0.048872 0.565740 F\n0.160624 0.048872 0.934260 F\n0.964304 0.592933 0.563681 F\n0.275384 0.638284 0.192301 F\n",
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"density": 4.071939343563541,
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"formula_full": "Ba4 Ca4 Al4 F28",
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"spacegroup": 13
}
]
}