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{
"id": "jvasp-88665",
"created_at": "2022-09-04T14:36:20.645937Z",
"updated_at": "2022-09-04T14:36:20.645953Z",
"structure_string": "Tb2 Cu2 W4 O16\n1.0\n6.352945 0.012529 -3.057151\n-1.561166 6.469189 -3.009245\n-0.012651 -0.019802 7.361544\nTb Cu W O\n2 2 4 16\ndirect\n0.824266 0.716883 0.551981 Tb\n0.175735 0.283118 0.448018 Tb\n0.274167 0.694222 0.074428 Cu\n0.725833 0.305779 0.925571 Cu\n0.349944 0.889192 0.701987 W\n0.746085 0.703177 0.980308 W\n0.253916 0.296824 0.019691 W\n0.650056 0.110809 0.298012 W\n0.134088 0.982128 0.799841 O\n0.283811 0.980753 0.497312 O\n0.865913 0.017873 0.200158 O\n0.716189 0.019248 0.502687 O\n0.547667 0.452422 0.753265 O\n0.383325 0.183698 0.264473 O\n0.616675 0.816303 0.735526 O\n0.179679 0.628726 0.552694 O\n0.820321 0.371275 0.447305 O\n0.828566 0.667827 0.229503 O\n0.171435 0.332173 0.770496 O\n0.969819 0.693461 0.915305 O\n0.030182 0.306540 0.084694 O\n0.452334 0.547579 0.246734 O\n0.483737 0.828279 0.016312 O\n0.516263 0.171721 0.983687 O\n",
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"formula_full": "Tb2 Cu2 W4 O16",
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{
"id": "jvasp-58167",
"created_at": "2022-09-04T14:36:31.221155Z",
"updated_at": "2022-09-04T14:36:31.221182Z",
"structure_string": "Mg4 Sn2 Ir2 O12\n1.0\n0.000000 5.278839 0.002659\n5.381170 0.000000 0.000000\n0.000000 -5.261142 -7.687008\nMg Sn Ir O\n4 2 2 12\ndirect\n0.250141 0.045138 0.254484 Mg\n0.749859 0.545138 0.245516 Mg\n0.250142 0.454862 0.754484 Mg\n0.749859 0.954862 0.745516 Mg\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.748098 0.171493 0.924399 O\n0.596941 0.675504 0.933653 O\n0.251903 0.671493 0.575601 O\n0.878143 0.912302 0.245475 O\n0.121857 0.087698 0.754525 O\n0.251902 0.828507 0.075601 O\n0.403060 0.324496 0.066347 O\n0.596940 0.824496 0.433653 O\n0.403060 0.175504 0.566347 O\n0.878143 0.587698 0.745475 O\n0.748098 0.328507 0.424399 O\n0.121857 0.412302 0.254525 O\n",
"nsites": 20,
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],
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"volume": 218.28440722083005,
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"formula_full": "Mg4 Sn2 Ir2 O12",
"formula_reduced": "Mg2SnIrO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-48112",
"created_at": "2022-09-04T14:36:20.639443Z",
"updated_at": "2022-09-04T14:36:20.639473Z",
"structure_string": "Li1 Mn2 B2 O6\n1.0\n5.143232 -0.003258 -0.074782\n-2.563059 4.554459 0.008929\n-2.225093 -1.423151 5.112395\nLi Mn B O\n1 2 2 6\ndirect\n0.449379 0.397311 0.666412 Li\n0.830516 0.224435 0.243777 Mn\n0.146907 0.764251 0.741929 Mn\n0.182248 0.907848 0.256657 B\n0.818059 0.087780 0.746298 B\n0.025599 0.680884 0.365482 O\n0.336689 0.856292 0.123422 O\n0.213628 0.179798 0.298502 O\n0.782492 0.810230 0.724427 O\n0.620763 0.138205 0.830346 O\n0.028456 0.318967 0.671273 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.2782776331021193,
"density_atomic": 0.0926330492882942,
"volume": 118.74811511133144,
"volume_molar": 6.501071492592009,
"formula_full": "Li1 Mn2 B2 O6",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-103051",
"created_at": "2022-09-04T14:36:37.448513Z",
"updated_at": "2022-09-04T14:36:37.448531Z",
"structure_string": "Sr1 La1 Cu1 O4\n1.0\n3.706135 0.012945 -5.773090\n-0.308100 3.693329 -5.773090\n-0.011869 -0.012945 6.860311\nSr La Cu O\n1 1 1 4\ndirect\n0.639532 0.639532 0.000002 Sr\n0.360305 0.360305 0.000001 La\n0.002932 0.002932 0.000000 Cu\n0.994671 0.494670 0.500002 O\n0.494670 0.994670 0.500001 O\n0.834985 0.834985 0.000002 O\n0.172910 0.172910 0.000000 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.296338610774316,
"density_atomic": 0.07496335723384838,
"volume": 93.37895550973634,
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"formula_full": "Sr1 La1 Cu1 O4",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-100469",
"created_at": "2022-09-04T14:36:33.036028Z",
"updated_at": "2022-09-04T14:36:33.036039Z",
"structure_string": "Mn1 Cu1 Ni1 Sn1\n1.0\n3.749116 -0.000000 2.164553\n1.249705 3.534700 2.164553\n-0.000000 -0.000000 4.329105\nMn Cu Ni Sn\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750002 0.750000 0.749999 Cu\n0.250001 0.250000 0.250000 Ni\n0.500001 0.500000 0.499999 Sn\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Mn1 Cu1 Ni1 Sn1",
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"formula_anonymous": "ABCD",
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"spacegroup": 216
},
{
"id": "jvasp-101512",
"created_at": "2022-09-04T14:36:37.533366Z",
"updated_at": "2022-09-04T14:36:37.533392Z",
"structure_string": "Rb2 Tm1 Au1 Cl6\n1.0\n6.474698 -0.000000 3.738169\n2.158233 6.104404 3.738169\n-0.000000 -0.000000 7.476337\nRb Tm 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 Tm\n0.500000 0.500000 0.500000 Au\n0.755967 0.244033 0.244033 Cl\n0.244033 0.244033 0.755967 Cl\n0.244033 0.755967 0.755968 Cl\n0.244033 0.755967 0.244034 Cl\n0.755967 0.244033 0.755967 Cl\n0.755967 0.755967 0.244034 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
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"density": 4.212118583283494,
"density_atomic": 0.03384140193931268,
"volume": 295.4960322841489,
"volume_molar": 17.795187004366486,
"formula_full": "Rb2 Tm1 Au1 Cl6",
"formula_reduced": "Rb2TmAuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-58164",
"created_at": "2022-09-04T14:36:32.170892Z",
"updated_at": "2022-09-04T14:36:32.170915Z",
"structure_string": "Mg4 Ti2 Ir2 O12\n1.0\n0.000000 5.142560 0.011432\n5.312342 0.000000 0.000000\n0.000000 -5.113236 -7.516085\nMg Ti Ir O\n4 2 2 12\ndirect\n0.247860 0.945291 0.253351 Mg\n0.752140 0.445291 0.246650 Mg\n0.247860 0.554708 0.753351 Mg\n0.752140 0.054709 0.746650 Mg\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.102656 0.812627 0.928353 O\n0.256863 0.321511 0.937153 O\n0.897344 0.312627 0.571648 O\n0.622471 0.069586 0.252337 O\n0.377529 0.930413 0.747664 O\n0.897344 0.187373 0.071648 O\n0.743137 0.678489 0.062848 O\n0.256863 0.178489 0.437152 O\n0.743137 0.821511 0.562849 O\n0.622471 0.430413 0.752337 O\n0.102657 0.687372 0.428353 O\n0.377529 0.569586 0.247664 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ir-Mg-O-Ti",
"density": 6.2314721623712135,
"density_atomic": 0.097550660262875,
"volume": 205.02167741463694,
"volume_molar": 6.173347001211283,
"formula_full": "Mg4 Ti2 Ir2 O12",
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"spacegroup": 14
},
{
"id": "jvasp-102900",
"created_at": "2022-09-04T14:36:37.787349Z",
"updated_at": "2022-09-04T14:36:37.787367Z",
"structure_string": "Rb2 Tl1 In1 Br6\n1.0\n7.056454 0.000000 4.074045\n2.352151 6.652889 4.074045\n0.000000 0.000000 8.148091\nRb Tl In Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Tl\n0.000000 0.000000 0.000000 In\n0.766447 0.233553 0.233554 Br\n0.233553 0.233553 0.766447 Br\n0.233553 0.766447 0.766448 Br\n0.233553 0.766447 0.233554 Br\n0.766447 0.233553 0.766448 Br\n0.766446 0.766447 0.233554 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
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"density": 4.208928301265859,
"density_atomic": 0.026142513263199857,
"volume": 382.5186928020705,
"volume_molar": 23.035814113852677,
"formula_full": "Rb2 Tl1 In1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-86137",
"created_at": "2022-09-04T14:36:14.093903Z",
"updated_at": "2022-09-04T14:36:14.093937Z",
"structure_string": "Fe1 Ag3 C6 N6\n1.0\n6.453031 -0.000000 -0.000000\n-3.226515 5.588488 -0.000000\n-0.000000 0.000000 7.609295\nFe Ag C N\n1 3 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.768000 0.768000 0.153123 C\n0.000001 0.768000 0.846876 C\n0.232000 0.232000 0.846876 C\n1.000000 0.232000 0.153123 C\n0.768001 1.000000 0.846876 C\n0.232000 0.000000 0.153123 C\n0.000000 0.358878 0.262873 N\n0.641122 0.000000 0.737126 N\n0.358878 0.358878 0.737126 N\n0.641123 0.641122 0.262873 N\n1.000000 0.641122 0.737126 N\n0.358879 1.000000 0.262873 N\n",
"nsites": 16,
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],
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"density": 3.240782383049162,
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"formula_full": "Fe1 Ag3 C6 N6",
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},
{
"id": "jvasp-99529",
"created_at": "2022-09-04T14:36:14.762450Z",
"updated_at": "2022-09-04T14:36:14.762474Z",
"structure_string": "Sr2 Cu1 S2 Cl2\n1.0\n4.405356 -0.004299 -7.377230\n-0.338915 4.392302 -7.377230\n0.003984 0.004299 8.592477\nSr Cu S Cl\n2 1 2 2\ndirect\n0.374283 0.374283 -0.000000 Sr\n0.625717 0.625717 -0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 0.500000 S\n-0.000001 0.500000 0.499999 S\n0.189565 0.189565 -0.000000 Cl\n0.810435 0.810434 -0.000001 Cl\n",
"nsites": 7,
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],
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"volume": 166.52862066865336,
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"formula_full": "Sr2 Cu1 S2 Cl2",
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},
{
"id": "jvasp-107332",
"created_at": "2022-09-04T14:36:33.053352Z",
"updated_at": "2022-09-04T14:36:33.053373Z",
"structure_string": "K2 Nb1 O3 F1\n1.0\n3.832467 -0.023231 -6.352967\n-0.316608 3.819437 -6.352967\n0.021515 0.023231 7.419402\nK Nb O F\n2 1 3 1\ndirect\n0.650259 0.650260 0.000000 K\n0.342984 0.342984 0.000000 K\n0.988152 0.988153 0.000000 Nb\n0.505275 0.005274 0.500001 O\n0.005274 0.505274 0.500000 O\n0.853023 0.853024 0.000000 O\n0.155035 0.155035 0.000000 F\n",
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"formula_full": "K2 Nb1 O3 F1",
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},
{
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"created_at": "2022-09-04T14:36:37.529918Z",
"updated_at": "2022-09-04T14:36:37.529949Z",
"structure_string": "Yb4 Mg4 Fe3 H22\n1.0\n6.576510 -0.000000 0.000000\n0.000000 6.576510 0.000000\n-0.000000 -0.000000 6.576510\nYb Mg Fe H\n4 4 3 22\ndirect\n0.290453 0.290453 0.709547 Yb\n0.290453 0.709547 0.290453 Yb\n0.709547 0.290453 0.290453 Yb\n0.709547 0.709547 0.709547 Yb\n0.786611 0.786611 0.213389 Mg\n0.786611 0.213389 0.786611 Mg\n0.213389 0.786611 0.786611 Mg\n0.213389 0.213389 0.213389 Mg\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.240853 0.500000 0.000000 H\n0.626311 0.373689 0.626311 H\n0.626311 0.626311 0.373689 H\n0.260360 0.000000 0.000000 H\n0.000000 0.260360 0.000000 H\n0.000000 0.000000 0.739640 H\n0.739640 0.000000 0.000000 H\n0.000000 0.739640 0.000000 H\n0.000000 0.000000 0.260360 H\n0.240853 0.000000 0.500000 H\n0.759147 0.500000 0.000000 H\n0.000000 0.240853 0.500000 H\n0.500000 0.240853 0.000000 H\n0.000000 0.500000 0.759147 H\n0.373689 0.626311 0.626311 H\n0.500000 0.000000 0.240853 H\n0.000000 0.759147 0.500000 H\n0.759147 0.000000 0.500000 H\n0.500000 0.759147 0.000000 H\n0.000000 0.500000 0.240853 H\n0.500000 0.000000 0.759147 H\n0.373689 0.373689 0.373689 H\n",
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],
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"formula_full": "Yb4 Mg4 Fe3 H22",
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}
]
}