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{
"id": "jvasp-54433",
"created_at": "2022-09-04T14:37:39.507082Z",
"updated_at": "2022-09-04T14:37:39.507106Z",
"structure_string": "K2 Te2 O2 F6\n1.0\n0.000000 5.800824 -1.020505\n4.700363 0.000000 0.000000\n0.000000 -1.334707 -7.722524\nK Te O F\n2 2 2 6\ndirect\n0.255710 0.654165 0.631952 K\n0.744289 0.154166 0.368048 K\n0.750868 0.162144 0.849741 Te\n0.249131 0.662144 0.150260 Te\n0.543192 0.074627 0.688176 O\n0.456807 0.574627 0.311824 O\n0.581606 -0.007337 0.060580 F\n0.100476 0.279475 0.139348 F\n0.899523 0.779475 0.860652 F\n0.004733 0.703924 0.342544 F\n-0.004734 0.203924 0.657455 F\n0.418394 0.492662 -0.060579 F\n",
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{
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"structure_string": "Li4 Fe2 O4 F2\n1.0\n5.032151 -0.041969 -0.001430\n1.541425 4.819793 0.000858\n0.772138 2.408463 4.493815\nLi Fe O F\n4 2 4 2\ndirect\n0.500572 0.998599 0.498744 Li\n0.000574 0.498595 0.498704 Li\n0.500597 0.669110 0.157680 Li\n0.500611 0.328030 0.839807 Li\n0.000605 0.808217 0.879414 Fe\n0.000595 0.188919 0.118017 Fe\n0.765496 0.589338 0.834716 O\n0.235701 0.071813 0.834704 O\n0.235688 0.407819 0.162708 O\n0.765500 0.925342 0.162710 O\n0.742576 0.252054 0.498722 F\n0.258607 0.745102 0.498709 F\n",
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"formula_full": "Li4 Fe2 O4 F2",
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"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-120310",
"created_at": "2022-09-04T14:38:47.447745Z",
"updated_at": "2022-09-04T14:38:47.447773Z",
"structure_string": "Li1 Sb1\n1.0\n4.774999 -0.000000 0.000000\n-2.387500 4.135271 -0.000000\n0.000000 -0.000000 2.949689\nLi Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.000000 Sb\n",
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"elements": [
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"volume": 58.24430794516985,
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"formula_full": "Li1 Sb1",
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"spacegroup": 187
},
{
"id": "jvasp-14306",
"created_at": "2022-09-04T14:36:59.872422Z",
"updated_at": "2022-09-04T14:36:59.872444Z",
"structure_string": "Na2 Mn2 P2\n1.0\n3.760393 0.000000 0.000000\n0.000000 3.760393 -0.000000\n0.000000 -0.000000 6.970509\nNa Mn P\n2 2 2\ndirect\n0.000000 0.500000 0.642557 Na\n0.500000 0.000000 0.357443 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.191883 P\n0.500000 0.000000 0.808117 P\n",
"nsites": 6,
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"elements": [
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"Mn",
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],
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"density_atomic": 0.060872380666515964,
"volume": 98.56686947846639,
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"formula_full": "Na2 Mn2 P2",
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"spacegroup": 129
},
{
"id": "jvasp-17636",
"created_at": "2022-09-04T14:38:28.399353Z",
"updated_at": "2022-09-04T14:38:28.399377Z",
"structure_string": "Na2 Mn2 P2\n1.0\n3.760393 0.000000 -0.000000\n0.000000 3.760393 0.000000\n-0.000000 0.000000 6.970509\nNa Mn P\n2 2 2\ndirect\n0.000000 0.500000 0.642557 Na\n0.500000 0.000000 0.357443 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.191883 P\n0.500000 0.000000 0.808117 P\n",
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"formula_full": "Na2 Mn2 P2",
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{
"id": "jvasp-57047",
"created_at": "2022-09-04T14:37:29.398735Z",
"updated_at": "2022-09-04T14:37:29.398761Z",
"structure_string": "Mg4 Se4 O16\n1.0\n4.936731 -0.000000 0.000000\n-0.000000 6.721348 0.000000\n0.000000 0.000000 9.124871\nMg Se O\n4 4 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.476989 0.250000 0.818820 Se\n0.023011 0.250000 0.318820 Se\n0.523011 0.750000 0.181180 Se\n0.976989 0.750000 0.681180 Se\n0.199949 0.750000 0.122416 O\n0.330161 0.456933 0.875275 O\n0.060398 0.250000 0.134206 O\n0.800051 0.250000 0.877584 O\n0.830161 0.543067 0.624724 O\n0.300051 0.750000 0.622416 O\n0.669839 0.956933 0.124724 O\n0.330161 0.043067 0.875275 O\n0.939602 0.750000 0.865794 O\n0.669839 0.543067 0.124724 O\n0.169839 0.043067 0.375276 O\n0.560398 0.750000 0.365794 O\n0.830161 0.956933 0.624724 O\n0.699949 0.250000 0.377584 O\n0.439602 0.250000 0.634206 O\n0.169839 0.456933 0.375276 O\n",
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"volume": 302.77678876783824,
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"formula_full": "Mg4 Se4 O16",
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"formula_anonymous": "ABC4",
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"spacegroup": 62
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{
"id": "jvasp-49897",
"created_at": "2022-09-04T14:38:08.319862Z",
"updated_at": "2022-09-04T14:38:08.319889Z",
"structure_string": "Ca2 Ti2 O6\n1.0\n5.321744 0.000312 0.000646\n2.660701 4.608743 0.000036\n2.660250 1.536698 5.016743\nCa Ti O\n2 2 6\ndirect\n0.636866 0.636869 0.089394 Ca\n0.363133 0.363130 0.910607 Ca\n0.850836 0.850842 0.447478 Ti\n0.149163 0.149157 0.552523 Ti\n0.564927 0.973211 0.274501 O\n0.187366 0.564914 0.274502 O\n0.026762 0.812657 0.725520 O\n0.973237 0.187342 0.274481 O\n0.812633 0.435085 0.725499 O\n0.435072 0.026788 0.725500 O\n",
"nsites": 10,
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"O"
],
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"density_atomic": 0.08127856899519068,
"volume": 123.03366217719346,
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"formula_full": "Ca2 Ti2 O6",
"formula_reduced": "CaTiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-81100",
"created_at": "2022-09-04T14:37:17.678979Z",
"updated_at": "2022-09-04T14:37:17.679005Z",
"structure_string": "Ca2 Mg1 Pb1\n1.0\n-11.407166 -0.000000 -6.585931\n-7.296248 -1.367570 -0.534389\n-5.589793 3.459014 -3.490056\nCa Mg Pb\n2 1 1\ndirect\n0.739009 0.000001 0.000000 Ca\n0.260991 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Pb\n",
"nsites": 4,
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],
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},
{
"id": "jvasp-53602",
"created_at": "2022-09-04T14:37:07.963258Z",
"updated_at": "2022-09-04T14:37:07.963285Z",
"structure_string": "Zn2 Ge1 S4\n1.0\n5.449958 0.003314 -0.002196\n-0.003227 5.450433 -0.002410\n-2.721270 -2.724686 5.055289\nZn Ge S\n2 1 4\ndirect\n0.998289 -0.000191 -0.000974 Zn\n0.498262 0.499749 0.998935 Zn\n0.248271 0.749772 0.498972 Ge\n0.613931 0.115410 0.730969 S\n0.114645 0.616172 0.731001 S\n0.882629 0.883390 0.266986 S\n0.381926 0.384144 0.266987 S\n",
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{
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"created_at": "2022-09-04T14:36:06.412053Z",
"updated_at": "2022-09-04T14:36:06.412074Z",
"structure_string": "Be2 Si1 Se1\n1.0\n3.288475 0.000000 0.000000\n0.000000 3.288475 0.000000\n0.000000 0.000000 5.232802\nBe Si Se\n2 1 1\ndirect\n0.000000 0.000000 0.704633 Be\n0.000000 0.000000 0.295367 Be\n0.500001 0.500001 0.500000 Si\n0.500001 0.500001 0.000000 Se\n",
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{
"id": "jvasp-117184",
"created_at": "2022-09-04T14:38:47.151557Z",
"updated_at": "2022-09-04T14:38:47.151575Z",
"structure_string": "Na3 Tb1 V2 O8\n1.0\n5.883443 0.000000 0.000000\n-2.941722 5.095211 0.000000\n-0.000000 -0.000000 6.909142\nTb Na V O\n1 3 2 8\ndirect\n0.000000 0.000000 0.500000 Tb\n0.333333 0.666667 0.652534 Na\n0.666666 0.333333 0.347466 Na\n0.000000 0.000000 0.000000 Na\n0.333333 0.666667 0.207144 V\n0.666666 0.333333 0.792856 V\n0.333333 0.666667 0.966083 O\n0.666666 0.333333 0.033916 O\n0.174167 0.825833 0.302579 O\n0.825833 0.174166 0.697420 O\n0.174166 0.348333 0.302579 O\n0.825833 0.651667 0.697420 O\n0.651667 0.825833 0.302579 O\n0.348333 0.174166 0.697420 O\n",
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{
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"created_at": "2022-09-04T14:37:03.319366Z",
"updated_at": "2022-09-04T14:37:03.319381Z",
"structure_string": "Ba1 Si1 B1\n1.0\n-0.000000 3.416117 3.416117\n3.416117 0.000000 3.416117\n3.416117 3.416117 -0.000000\nBa Si B\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 B\n",
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}