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{
"id": "jvasp-21806",
"created_at": "2022-09-04T14:38:28.152567Z",
"updated_at": "2022-09-04T14:38:28.152585Z",
"structure_string": "Ti2 Be17\n1.0\n5.504507 -0.001628 0.694516\n0.612191 5.470358 0.694516\n-0.001820 -0.001628 5.548148\nTi Be\n2 17\ndirect\n0.836127 0.836126 0.836128 Ti\n0.163874 0.163874 0.163874 Ti\n0.846039 0.846038 0.339600 Be\n0.846039 0.339598 0.846040 Be\n0.339599 0.846038 0.846040 Be\n0.660402 0.153961 0.153962 Be\n0.153962 0.153961 0.660402 Be\n0.153961 0.660402 0.153962 Be\n0.500000 0.795067 0.204934 Be\n0.401164 0.401164 0.401165 Be\n0.500000 0.204932 0.795068 Be\n0.204933 0.795067 0.500001 Be\n0.795068 0.500000 0.204934 Be\n0.500000 -0.000000 0.500001 Be\n-0.000000 0.500000 0.500001 Be\n0.500000 0.500000 0.000001 Be\n0.598836 0.598836 0.598837 Be\n0.204933 0.500000 0.795068 Be\n0.795068 0.204932 0.500001 Be\n",
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{
"id": "jvasp-10251",
"created_at": "2022-09-04T14:38:10.951033Z",
"updated_at": "2022-09-04T14:38:10.951065Z",
"structure_string": "K4 S2 O6\n1.0\n2.982046 -5.165055 -0.000000\n2.982046 5.165055 -0.000000\n0.000000 0.000000 6.895519\nK S O\n4 2 6\ndirect\n0.666668 0.333334 0.672309 K\n0.333334 0.666668 0.327691 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.666668 0.333334 0.175933 S\n0.333334 0.666668 0.824067 S\n0.197239 0.394478 0.733767 O\n0.605524 0.802763 0.733767 O\n0.197239 0.802762 0.733767 O\n0.802762 0.197239 0.266233 O\n0.802763 0.605524 0.266233 O\n0.394478 0.197239 0.266233 O\n",
"nsites": 12,
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"formula_full": "K4 S2 O6",
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"formula_anonymous": "AB2C3",
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{
"id": "jvasp-107147",
"created_at": "2022-09-04T14:36:57.635000Z",
"updated_at": "2022-09-04T14:36:57.635021Z",
"structure_string": "Ca1 Cl2\n1.0\n4.089780 -0.000000 2.361235\n1.363260 3.855881 2.361235\n-0.000000 -0.000000 4.722471\nCa Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.750001 Cl\n",
"nsites": 3,
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"elements": [
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"volume": 74.47197452301516,
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"spacegroup": 225
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{
"id": "jvasp-19086",
"created_at": "2022-09-04T14:37:01.304909Z",
"updated_at": "2022-09-04T14:37:01.304930Z",
"structure_string": "K8 C4 O12\n1.0\n0.000000 5.654929 0.125034\n9.893258 0.000000 0.000000\n0.000000 -1.054356 -6.652638\nK C O\n8 4 12\ndirect\n0.734715 0.759937 0.467907 K\n0.265285 0.259936 0.032094 K\n0.265285 0.240064 0.532094 K\n0.734715 0.740064 0.967907 K\n0.240333 0.582518 0.713615 K\n0.759667 0.082518 0.786386 K\n0.759667 0.417482 0.286386 K\n0.240333 0.917482 0.213615 K\n0.753740 0.417477 0.753209 C\n0.753740 0.082523 0.253209 C\n0.246260 0.582524 0.246792 C\n0.246259 0.917477 0.746792 C\n0.266635 0.043240 0.804604 O\n0.061927 0.847508 0.779505 O\n0.938072 0.347508 0.720496 O\n0.938072 0.152493 0.220496 O\n0.061928 0.652493 0.279505 O\n0.409723 0.861997 0.659904 O\n0.409724 0.638003 0.159904 O\n0.590276 0.138003 0.340097 O\n0.590276 0.361997 0.840097 O\n0.733365 0.956760 0.195397 O\n0.266635 0.456760 0.304604 O\n0.733365 0.543240 0.695397 O\n",
"nsites": 24,
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"volume": 370.8820689673107,
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"formula_full": "K8 C4 O12",
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{
"id": "jvasp-118835",
"created_at": "2022-09-04T14:38:51.756078Z",
"updated_at": "2022-09-04T14:38:51.756097Z",
"structure_string": "Ca1 As1 H2\n1.0\n4.279961 0.000000 -0.000000\n0.000000 4.279961 0.000000\n-0.000000 -0.000000 4.284329\nCa As H\n1 1 2\ndirect\n0.500000 0.500000 0.739474 Ca\n0.000000 -0.000000 -0.164781 As\n0.000000 0.000000 0.194205 H\n0.500000 0.500000 0.241100 H\n",
"nsites": 4,
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"density": 2.4758822087261994,
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"volume": 78.4806220797231,
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"formula_full": "Ca1 As1 H2",
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"spacegroup": 99
},
{
"id": "jvasp-38294",
"created_at": "2022-09-04T14:37:27.531807Z",
"updated_at": "2022-09-04T14:37:27.531844Z",
"structure_string": "Rb1 Sr3\n1.0\n-0.000000 4.888298 4.888298\n4.888298 -0.000000 4.888298\n4.888298 4.888298 0.000000\nRb Sr\n1 3\ndirect\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Sr\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.4759063760380307,
"density_atomic": 0.017122097874743475,
"volume": 233.6162326171686,
"volume_molar": 35.17174591603731,
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"spacegroup": 225
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{
"id": "jvasp-70504",
"created_at": "2022-09-04T14:36:13.743020Z",
"updated_at": "2022-09-04T14:36:13.743050Z",
"structure_string": "Sr1 Mg1 Be1\n1.0\n2.342154 -4.056729 -0.000000\n2.342154 4.056729 0.000000\n-0.000000 0.000000 4.267157\nSr Mg Be\n1 1 1\ndirect\n0.666666 0.333332 0.333516 Sr\n0.333332 0.666666 0.833453 Mg\n0.000000 0.000000 0.833033 Be\n",
"nsites": 3,
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],
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"density": 2.476560151327141,
"density_atomic": 0.03699654710919171,
"volume": 81.08864838509908,
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"formula_full": "Sr1 Mg1 Be1",
"formula_reduced": "SrMgBe",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-53440",
"created_at": "2022-09-04T14:35:55.112310Z",
"updated_at": "2022-09-04T14:35:55.112333Z",
"structure_string": "Li4 Mn2 Cl8\n1.0\n6.381419 -0.048701 3.658647\n2.081224 6.032694 3.658647\n-0.000000 -0.000000 7.317294\nLi Mn Cl\n4 2 8\ndirect\n0.110731 0.110731 0.139269 Li\n0.500000 0.500000 0.000001 Li\n0.500000 0.500000 0.500000 Li\n0.889269 0.889269 0.860731 Li\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.251677 0.251676 0.257869 Cl\n0.251677 0.251676 0.738778 Cl\n0.254962 0.724793 0.260123 Cl\n0.724793 0.254962 0.260123 Cl\n0.275207 0.745037 0.739878 Cl\n0.745038 0.275207 0.739877 Cl\n0.748323 0.748323 0.261222 Cl\n0.748323 0.748323 0.742132 Cl\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Li4 Mn2 Cl8",
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"spacegroup": 74
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{
"id": "jvasp-51709",
"created_at": "2022-09-04T14:38:04.662946Z",
"updated_at": "2022-09-04T14:38:04.662962Z",
"structure_string": "Na8 H12 Ru2\n1.0\n4.527819 2.614137 3.758700\n-4.527819 2.614137 3.758700\n-0.000000 -5.228275 3.758700\nNa H Ru\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.749999 Na\n0.625847 0.874154 0.249999 Na\n0.874154 0.250000 0.625846 Na\n0.250000 0.625847 0.874153 Na\n0.125847 0.750000 0.374153 Na\n0.750000 0.374154 0.125846 Na\n0.374154 0.125847 0.749999 Na\n0.261769 0.947895 0.058737 H\n0.058738 0.261770 0.947894 H\n0.947895 0.058738 0.261769 H\n0.558738 0.447895 0.761768 H\n0.761770 0.558738 0.447894 H\n0.447895 0.761770 0.558737 H\n0.441263 0.552105 0.238230 H\n0.941263 0.738231 0.052104 H\n0.052105 0.941263 0.738230 H\n0.500000 0.500000 0.499999 H\n0.238231 0.441263 0.552104 H\n0.552105 0.238231 0.441262 H\n0.738231 0.052105 0.941261 Ru\n0.000000 0.000000 0.000000 Ru\n",
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{
"id": "jvasp-107423",
"created_at": "2022-09-04T14:36:56.212148Z",
"updated_at": "2022-09-04T14:36:56.212171Z",
"structure_string": "K2 Sr1 Cl4\n1.0\n4.993507 -0.011094 7.772100\n2.273285 4.446056 7.772100\n-0.018177 -0.011094 9.237983\nK Sr Cl\n2 1 4\ndirect\n0.769517 0.769521 0.769518 K\n0.230481 0.230482 0.230481 K\n0.000000 0.000000 0.000000 Sr\n0.888113 0.888117 0.888115 Cl\n0.111884 0.111885 0.111885 Cl\n0.637114 0.637117 0.637115 Cl\n0.362884 0.362886 0.362885 Cl\n",
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"formula_full": "K2 Sr1 Cl4",
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{
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"created_at": "2022-09-04T14:37:13.282957Z",
"updated_at": "2022-09-04T14:37:13.282989Z",
"structure_string": "Li4 C1 O4\n1.0\n4.089178 0.281562 -0.346511\n-0.399852 4.079306 -0.346515\n0.238228 0.281587 4.096922\nLi C O\n4 1 4\ndirect\n0.231501 0.231502 0.231494 Li\n0.777595 0.777596 0.203888 Li\n0.777601 0.203892 0.777593 Li\n0.203892 0.777602 0.777591 Li\n0.518729 0.518728 0.518730 C\n0.317234 0.714378 0.317235 O\n0.725206 0.725206 0.725206 O\n0.317231 0.317230 0.714382 O\n0.714379 0.317233 0.317235 O\n",
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"formula_full": "Li4 C1 O4",
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"spacegroup": 160
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{
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"created_at": "2022-09-04T14:37:04.042723Z",
"updated_at": "2022-09-04T14:37:04.042748Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.606115 -0.051682 0.104947\n-0.386197 4.595353 -1.060417\n0.767337 0.386479 7.279930\nZn H C O\n1 4 4 4\ndirect\n0.480453 0.603748 0.280277 Zn\n0.950196 0.064489 0.767964 H\n0.399970 0.162735 0.829201 H\n0.809549 0.550736 0.776367 H\n0.282956 0.666228 0.717951 H\n0.349966 0.136274 0.538876 C\n0.197468 0.214609 0.743282 C\n0.096368 0.528720 0.800894 C\n0.150377 0.623434 0.003189 C\n0.522763 0.904184 0.498911 O\n0.292437 0.287488 0.421984 O\n0.414313 0.807423 0.049331 O\n-0.033531 0.481791 0.130066 O\n",
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}
]
}