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{
"id": "jvasp-58432",
"created_at": "2022-09-04T14:38:00.771964Z",
"updated_at": "2022-09-04T14:38:00.771986Z",
"structure_string": "Yb2 Cu1 Ge4 O12\n1.0\n-4.843031 0.022385 0.006541\n1.722022 7.003964 -0.054925\n-0.398633 -3.085972 -7.245844\nYb Cu Ge O\n2 1 4 12\ndirect\n0.931468 0.763384 0.544219 Yb\n0.068531 0.236616 0.455780 Yb\n0.000000 0.000000 0.000000 Cu\n0.461377 0.831245 0.224563 Ge\n0.538623 0.168755 0.775436 Ge\n0.408327 0.622199 0.801033 Ge\n0.591673 0.377801 0.198966 Ge\n0.241295 0.984890 0.806743 O\n0.766526 0.767225 0.824770 O\n0.233474 0.232775 0.175229 O\n0.241345 0.705504 0.015276 O\n0.381112 0.347462 0.731595 O\n0.252608 0.595856 0.595840 O\n0.747392 0.404144 0.404159 O\n0.758704 0.015110 0.193256 O\n0.756683 0.058100 0.602753 O\n0.243317 0.941900 0.397245 O\n0.618888 0.652538 0.268404 O\n0.758655 0.294496 0.984723 O\n",
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{
"id": "jvasp-41445",
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"updated_at": "2022-09-04T14:37:39.177799Z",
"structure_string": "Tm2 Cu2 Pb2 Se6\n1.0\n-4.034908 -0.000439 0.000063\n2.018023 6.779784 0.041854\n-0.000154 -0.153614 -10.453073\nTm Cu Pb Se\n2 2 2 6\ndirect\n0.500691 0.501527 0.497257 Tm\n0.500675 0.501499 0.997259 Tm\n0.968197 0.437887 0.247664 Cu\n0.033571 0.565016 0.746987 Cu\n0.744945 0.987775 0.754079 Pb\n0.256654 0.015313 0.240489 Pb\n0.860660 0.221683 0.432870 Se\n0.861172 0.222682 0.054110 Se\n0.140180 0.780326 0.940432 Se\n0.140662 0.781259 0.561719 Se\n0.579671 0.660165 0.249215 Se\n0.421873 0.342809 0.745285 Se\n",
"nsites": 12,
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"density_atomic": 0.04197022188387764,
"volume": 285.91700165897043,
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"formula_full": "Tm2 Cu2 Pb2 Se6",
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"spacegroup": 12
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{
"id": "jvasp-46764",
"created_at": "2022-09-04T14:38:01.885698Z",
"updated_at": "2022-09-04T14:38:01.885728Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n0.063540 -5.158264 -0.248357\n5.158166 -0.069312 -0.248358\n0.033647 -0.033685 6.617543\nLi Co Si O\n3 2 2 8\ndirect\n0.573884 0.093552 0.554541 Li\n0.906444 0.426109 0.445460 Li\n0.137381 0.862618 0.499997 Li\n0.812362 0.187637 -0.000001 Co\n0.198534 0.801467 -0.000002 Co\n0.333714 0.326595 0.251660 Si\n0.673407 0.666287 0.748336 Si\n0.190452 0.177540 0.047633 O\n0.651131 0.279755 0.245807 O\n0.230161 0.208682 0.454320 O\n0.720244 0.348867 0.754191 O\n0.242477 0.635231 0.244862 O\n0.791320 0.769838 0.545678 O\n0.364774 0.757528 0.755135 O\n0.822462 0.809548 0.952365 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Co-Li-O-Si",
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"density_atomic": 0.08516428325679909,
"volume": 176.1301736641161,
"volume_molar": 7.071204652590349,
"formula_full": "Li3 Co2 Si2 O8",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 5
},
{
"id": "jvasp-38396",
"created_at": "2022-09-04T14:37:59.507674Z",
"updated_at": "2022-09-04T14:37:59.507710Z",
"structure_string": "Pr2 Zn2 Sb2 O2\n1.0\n4.214562 0.000000 0.000000\n0.000000 4.214562 0.000000\n0.000000 0.000000 9.598576\nPr Zn Sb O\n2 2 2 2\ndirect\n0.000000 0.500000 0.118965 Pr\n0.500000 0.000000 0.881036 Pr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.683498 Sb\n0.500000 0.000000 0.316502 Sb\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.702268697069176,
"density_atomic": 0.04692219120632271,
"volume": 170.49502153092138,
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"formula_full": "Pr2 Zn2 Sb2 O2",
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"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
"id": "jvasp-35619",
"created_at": "2022-09-04T14:37:38.298369Z",
"updated_at": "2022-09-04T14:37:38.298387Z",
"structure_string": "Mn1 Cu2 Si1 Te4\n1.0\n6.088496 0.000000 -0.000000\n0.000000 6.088496 0.000000\n-3.044248 -3.044248 5.945847\nMn Cu Si Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.388595 0.388595 0.259553 Te\n0.870959 0.870959 0.259553 Te\n0.129042 0.611405 0.740447 Te\n0.611405 0.129042 0.740447 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.428235398246433,
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"formula_full": "Mn1 Cu2 Si1 Te4",
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},
{
"id": "jvasp-40708",
"created_at": "2022-09-04T14:37:59.471766Z",
"updated_at": "2022-09-04T14:37:59.471787Z",
"structure_string": "Li4 Mn2 O2 F6\n1.0\n-3.769519 4.221466 0.156608\n3.769519 0.156608 4.221466\n3.884179 4.334590 0.043484\nLi Mn O F\n4 2 2 6\ndirect\n0.481766 0.991767 0.496879 Li\n0.483839 0.493778 0.522385 Li\n0.897239 0.749774 0.852989 Li\n0.011354 0.521356 0.496879 Li\n0.514661 0.980935 0.004407 Mn\n0.044067 0.273985 0.181949 Mn\n0.714469 0.958397 0.236159 O\n0.305445 0.549372 0.236159 O\n0.791354 0.031226 0.677420 F\n0.813005 0.460839 0.226156 F\n0.712231 0.442363 0.762487 F\n0.295149 0.025282 0.762487 F\n0.210664 0.999626 0.289712 F\n0.224762 0.521303 0.753936 F\n",
"nsites": 14,
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"density_atomic": 0.10004220365228615,
"volume": 139.94093981235562,
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"formula_full": "Li4 Mn2 O2 F6",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 8
},
{
"id": "jvasp-29151",
"created_at": "2022-09-04T14:37:39.222120Z",
"updated_at": "2022-09-04T14:37:39.222146Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.444021 -0.000009 0.000033\n-1.722018 2.982620 -0.000141\n0.000357 -0.001550 36.292358\nTe Mo W Se\n4 2 2 4\ndirect\n0.333327 0.666733 0.716705 Te\n0.666650 0.333279 0.413714 Te\n0.666699 0.333424 0.516691 Te\n0.333306 0.666667 0.614286 Te\n0.333342 0.666624 0.096705 Mo\n0.666654 0.333370 0.665541 Mo\n0.333337 0.666681 0.465192 W\n0.666663 0.333316 0.275479 W\n0.333340 0.666695 0.320738 Se\n0.666668 0.333248 0.051692 Se\n0.666699 0.333355 0.141765 Se\n0.333310 0.666607 0.230241 Se\n",
"nsites": 12,
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],
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"density": 6.1726465212526325,
"density_atomic": 0.03218866753547731,
"volume": 372.8020113530324,
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"formula_full": "Te4 Mo2 W2 Se4",
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"formula_anonymous": "ABC2D2",
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},
{
"id": "jvasp-41340",
"created_at": "2022-09-04T14:37:39.224007Z",
"updated_at": "2022-09-04T14:37:39.224034Z",
"structure_string": "Ba2 Yb2 Cd2 Sb4\n1.0\n4.742325 -0.000000 -0.000000\n0.000000 -0.000000 7.395827\n2.371162 -9.379123 -0.000000\nYb Ba Cd Sb\n2 2 2 4\ndirect\n0.480598 0.222214 0.038807 Yb\n0.519403 0.722215 0.961193 Yb\n0.302420 0.526541 0.395162 Ba\n0.697580 0.026539 0.604838 Ba\n0.906424 0.892470 0.187150 Cd\n0.093576 0.392469 0.812849 Cd\n0.940694 0.500823 0.118615 Sb\n0.333841 0.013814 0.332319 Sb\n0.666160 0.513815 0.667679 Sb\n0.059308 0.000822 0.881384 Sb\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.030399028969964118,
"volume": 328.9578759203309,
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"formula_full": "Ba2 Yb2 Cd2 Sb4",
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"formula_anonymous": "ABCD2",
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"spacegroup": 36
},
{
"id": "jvasp-44552",
"created_at": "2022-09-04T14:38:01.526241Z",
"updated_at": "2022-09-04T14:38:01.526268Z",
"structure_string": "Li3 Cu3 Te1 O8\n1.0\n5.861060 -0.239966 0.076359\n2.679542 5.285814 0.273650\n2.901677 1.901536 5.221327\nLi Cu Te O\n3 3 1 8\ndirect\n-0.000000 0.500000 -0.000000 Li\n0.500000 -0.000000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.500000 -0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.499999 0.000000 Cu\n0.000000 0.000000 0.000000 Te\n0.249232 0.282016 0.302726 O\n0.821480 0.212617 0.730949 O\n0.248218 0.772627 0.795785 O\n0.750768 0.717983 0.697275 O\n0.767140 0.766078 0.172453 O\n0.178520 0.787382 0.269052 O\n0.751782 0.227372 0.204215 O\n0.232860 0.233921 0.827548 O\n",
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"density_atomic": 0.09311333451145049,
"volume": 161.09400526468522,
"volume_molar": 6.4675385019741025,
"formula_full": "Li3 Cu3 Te1 O8",
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{
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"created_at": "2022-09-04T14:38:01.454968Z",
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"structure_string": "Li4 V4 Si4 O16\n1.0\n7.226637 -0.000000 0.000000\n0.000000 7.226637 0.000000\n0.000000 0.000000 7.226637\nLi V Si O\n4 4 4 16\ndirect\n0.250965 0.249035 0.750965 Li\n0.750965 0.250965 0.249035 Li\n0.749035 0.749035 0.749035 Li\n0.249035 0.750965 0.250965 Li\n0.808293 0.191708 0.691708 V\n0.308292 0.308292 0.308292 V\n0.191708 0.691708 0.808293 V\n0.691708 0.808293 0.191708 V\n0.967658 0.532342 0.467658 Si\n0.532342 0.467658 0.967658 Si\n0.467658 0.967658 0.532342 Si\n0.032342 0.032342 0.032342 Si\n0.115891 0.819199 0.029512 O\n0.470488 0.884109 0.319199 O\n0.970488 0.615892 0.680801 O\n0.615892 0.680801 0.970488 O\n0.838672 0.661329 0.338671 O\n0.319199 0.470488 0.884109 O\n0.180801 0.529512 0.384109 O\n0.161329 0.161329 0.161329 O\n0.884109 0.319199 0.470488 O\n0.529512 0.384109 0.180801 O\n0.029512 0.115891 0.819199 O\n0.384109 0.180801 0.529512 O\n0.338671 0.838672 0.661329 O\n0.680801 0.970488 0.615892 O\n0.661329 0.338671 0.838672 O\n0.819199 0.029512 0.115891 O\n",
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{
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"created_at": "2022-09-04T14:38:02.723060Z",
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"structure_string": "Li4 V4 O4 F12\n1.0\n5.995988 -0.000000 0.000000\n0.000000 5.995988 0.000000\n0.000000 0.000000 8.124287\nLi V O F\n4 4 4 12\ndirect\n0.245736 0.253912 0.385882 Li\n0.253912 0.754265 0.135882 Li\n0.746089 0.245736 0.635882 Li\n0.754265 0.746089 0.885882 Li\n0.014148 0.264445 0.016646 V\n0.264445 0.985853 0.766646 V\n0.735555 0.014148 0.266646 V\n0.985853 0.735555 0.516646 V\n0.776137 0.969333 0.476287 O\n0.969333 0.223863 0.226287 O\n0.030667 0.776137 0.726287 O\n0.223863 0.030667 0.976287 O\n0.787888 0.462961 0.960636 F\n0.015889 0.221196 0.759546 F\n0.212112 0.537039 0.460636 F\n0.220964 0.490726 0.021036 F\n0.221196 0.984112 0.509545 F\n0.462961 0.212112 0.710636 F\n0.490726 0.779036 0.771036 F\n0.509274 0.220964 0.271036 F\n0.537039 0.787888 0.210636 F\n0.778805 0.015889 0.009545 F\n0.779036 0.509274 0.521036 F\n0.984112 0.778805 0.259545 F\n",
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"density_atomic": 0.08216833271034951,
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"formula_full": "Li4 V4 O4 F12",
"formula_reduced": "LiVOF3",
"formula_anonymous": "ABCD3",
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"spacegroup": 76
},
{
"id": "jvasp-108845",
"created_at": "2022-09-04T14:37:59.334478Z",
"updated_at": "2022-09-04T14:37:59.334502Z",
"structure_string": "K2 Na1 Ce1 I6\n1.0\n7.516473 -0.000000 4.339638\n2.505491 7.086598 4.339638\n-0.000000 -0.000000 8.679275\nK Na Ce I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ce\n0.747936 0.252064 0.252064 I\n0.252063 0.252064 0.747937 I\n0.252063 0.747937 0.747937 I\n0.252063 0.747937 0.252064 I\n0.747936 0.252064 0.747937 I\n0.747936 0.747937 0.252064 I\n",
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],
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"volume": 462.3121935391194,
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"formula_full": "K2 Na1 Ce1 I6",
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"formula_anonymous": "ABC2D6",
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}
]
}