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{
"id": "jvasp-74117",
"created_at": "2022-09-04T14:35:59.609252Z",
"updated_at": "2022-09-04T14:35:59.609270Z",
"structure_string": "K1 Be1 Ni2\n1.0\n2.934303 0.000000 0.000000\n-0.000000 2.934303 0.000000\n-0.000000 0.000000 7.257797\nK Be Ni\n1 1 2\ndirect\n0.500000 0.500000 0.750529 K\n0.000000 0.000000 0.380282 Be\n0.000000 0.000000 0.085455 Ni\n0.500000 0.500000 0.283733 Ni\n",
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{
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{
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"structure_string": "Na2 Be1 Ge1\n1.0\n3.283024 0.000000 -0.000000\n0.000000 3.283024 0.000000\n0.000000 0.000000 8.216092\nNa Be Ge\n2 1 1\ndirect\n0.000000 0.000000 0.944282 Na\n0.499999 0.499999 0.304353 Na\n0.000000 0.000000 0.577471 Be\n0.499999 0.499999 0.673892 Ge\n",
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{
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"created_at": "2022-09-04T14:35:59.599837Z",
"updated_at": "2022-09-04T14:35:59.599867Z",
"structure_string": "Cu2 H24 N4 Cl8 O4\n1.0\n7.478141 0.000000 0.000000\n-0.000000 7.478141 0.000000\n0.000000 0.000000 7.861199\nCu H N Cl O\n2 24 4 8 4\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.075750 0.415290 0.174041 H\n0.924250 0.584710 0.174041 H\n0.575750 0.084710 0.674041 H\n0.424250 0.915290 0.674041 H\n0.924250 0.584710 0.825959 H\n0.424250 0.915290 0.325959 H\n0.575750 0.084710 0.325959 H\n0.415290 0.075750 0.174041 H\n0.584710 0.924250 0.174041 H\n0.084710 0.575750 0.674041 H\n0.915290 0.424250 0.674041 H\n0.075750 0.415290 0.825959 H\n0.415290 0.075750 0.825959 H\n0.915290 0.424250 0.325959 H\n0.084710 0.575750 0.325959 H\n0.077199 0.077199 0.322294 H\n0.922801 0.922801 0.322294 H\n0.422801 0.577199 0.822295 H\n0.577199 0.422801 0.822295 H\n0.922801 0.922801 0.677706 H\n0.077199 0.077199 0.677706 H\n0.577199 0.422801 0.177706 H\n0.422801 0.577199 0.177706 H\n0.584710 0.924250 0.825959 H\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.280615 0.719384 0.500000 Cl\n0.719384 0.280615 0.500000 Cl\n0.219384 0.219384 0.000000 Cl\n0.780615 0.780615 0.000000 Cl\n0.279832 0.720168 0.000000 Cl\n0.720168 0.279832 0.000000 Cl\n0.220168 0.220168 0.500000 Cl\n0.779832 0.779832 0.500000 Cl\n0.500000 0.500000 0.748302 O\n0.500000 0.500000 0.251698 O\n0.000000 0.000000 0.751698 O\n0.000000 0.000000 0.248302 O\n",
"nsites": 42,
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"elements": [
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"volume_molar": 6.303441130771431,
"formula_full": "Cu2 H24 N4 Cl8 O4",
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{
"id": "jvasp-69912",
"created_at": "2022-09-04T14:35:59.594749Z",
"updated_at": "2022-09-04T14:35:59.594773Z",
"structure_string": "Mn1 Be2 Re1\n1.0\n-1.962975 1.962975 2.775203\n1.962975 -1.962975 2.775203\n1.962975 1.962975 -2.775203\nMn Be Re\n1 2 1\ndirect\n0.499999 0.499999 0.000000 Mn\n0.000000 0.000000 0.000000 Be\n0.250000 0.750001 0.500001 Be\n0.750001 0.250000 0.500001 Re\n",
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},
{
"id": "jvasp-38515",
"created_at": "2022-09-04T14:35:59.594191Z",
"updated_at": "2022-09-04T14:35:59.594216Z",
"structure_string": "K1 Ag1 O3\n1.0\n4.128437 -0.000000 0.000000\n0.000000 4.128437 0.000000\n-0.000000 0.000000 4.128437\nK Ag O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "K1 Ag1 O3",
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"spacegroup": 221
},
{
"id": "jvasp-52785",
"created_at": "2022-09-04T14:35:59.591207Z",
"updated_at": "2022-09-04T14:35:59.591235Z",
"structure_string": "Mn2 Sn2 O6\n1.0\n4.773086 0.004984 3.081063\n1.680897 4.467321 3.081063\n0.007193 0.004984 5.681130\nMn Sn O\n2 2 6\ndirect\n0.365750 0.365749 0.365749 Mn\n0.865751 0.865748 0.865749 Mn\n0.146967 0.146966 0.146966 Sn\n0.646968 0.646965 0.646966 Sn\n0.036590 0.763590 0.437104 O\n0.437104 0.036588 0.763591 O\n0.763592 0.437103 0.036589 O\n0.263591 0.536588 0.937104 O\n0.536591 0.937103 0.263590 O\n0.937105 0.263589 0.536589 O\n",
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"formula_full": "Mn2 Sn2 O6",
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{
"id": "jvasp-89895",
"created_at": "2022-09-04T14:35:59.586806Z",
"updated_at": "2022-09-04T14:35:59.586839Z",
"structure_string": "Nd2 Fe2 Se2 O3\n1.0\n4.018824 -0.000000 0.000000\n-0.000000 4.018824 0.000000\n-2.009413 -2.009413 9.352161\nNd Fe Se O\n2 2 2 3\ndirect\n0.314445 0.314445 0.628890 Nd\n0.685555 0.685555 0.371110 Nd\n-0.000000 0.499999 -0.000000 Fe\n0.499999 -0.000000 -0.000000 Fe\n0.902110 0.902110 0.804220 Se\n0.097890 0.097890 0.195780 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.499999 0.499999 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:59.583820Z",
"updated_at": "2022-09-04T14:35:59.583846Z",
"structure_string": "Mg6 Cr1 Ni1\n1.0\n5.823548 0.676763 0.000000\n-2.325680 5.381722 0.000000\n0.000000 0.000000 4.620110\nMg Cr Ni\n6 1 1\ndirect\n0.133091 0.901481 0.250000 Mg\n0.598518 0.366909 0.250000 Mg\n0.618932 0.881068 0.250000 Mg\n0.345549 0.580765 0.750000 Mg\n0.919235 0.154450 0.750000 Mg\n0.871315 0.628684 0.750000 Mg\n0.399150 0.100849 0.750000 Cr\n0.114211 0.385789 0.250000 Ni\n",
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{
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"created_at": "2022-09-04T14:35:59.579615Z",
"updated_at": "2022-09-04T14:35:59.579641Z",
"structure_string": "Ba4 Mn1 Hg1\n1.0\n-0.000000 4.949698 4.949698\n4.949698 0.000000 4.949698\n4.949698 4.949698 0.000000\nBa Mn Hg\n4 1 1\ndirect\n0.124756 0.625082 0.625082 Ba\n0.625082 0.625082 0.625082 Ba\n0.625082 0.124756 0.625082 Ba\n0.625082 0.625082 0.124756 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Hg\n",
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{
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"created_at": "2022-09-04T14:35:59.577957Z",
"updated_at": "2022-09-04T14:35:59.577985Z",
"structure_string": "Li8 Co2 O6 F2\n1.0\n3.880402 3.607246 0.000000\n-3.880402 3.607246 0.000000\n0.000000 0.000000 6.655405\nLi Co O F\n8 2 6 2\ndirect\n0.164579 0.839657 0.495613 Li\n0.160344 0.835422 0.995613 Li\n0.584908 0.894983 0.240386 Li\n0.105018 0.415093 0.740386 Li\n0.415093 0.105018 0.740386 Li\n0.894983 0.584908 0.240386 Li\n0.835422 0.160344 0.995613 Li\n0.839657 0.164579 0.495613 Li\n0.381946 0.381946 0.320260 Co\n0.618055 0.618055 0.820260 Co\n0.267312 0.680548 0.248089 O\n0.319453 0.732689 0.748089 O\n0.791927 0.791927 0.012666 O\n0.208074 0.208074 0.512667 O\n0.732689 0.319453 0.748089 O\n0.680548 0.267312 0.248089 O\n0.189306 0.189306 0.948900 F\n0.810695 0.810695 0.448899 F\n",
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{
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"created_at": "2022-09-04T14:35:59.576861Z",
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"structure_string": "Ca20 Al12 Ge18\n1.0\n10.525990 0.014833 1.573288\n1.357784 10.438060 1.573288\n0.016863 0.014833 10.642904\nCa Al Ge\n20 12 18\ndirect\n0.207286 0.500000 0.792714 Ca\n0.293708 0.706292 0.000000 Ca\n0.500000 0.207286 0.792714 Ca\n0.706292 0.293708 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.343646 0.051720 0.343646 Ca\n0.293708 -0.000000 0.706292 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.792714 0.207286 Ca\n0.792714 0.500000 0.207286 Ca\n0.948279 0.656353 0.656354 Ca\n0.656353 0.656353 0.948279 Ca\n-0.000000 0.706292 0.293708 Ca\n0.656353 0.948279 0.656354 Ca\n0.343646 0.343646 0.051721 Ca\n-0.000000 0.293708 0.706292 Ca\n0.207286 0.792714 0.500000 Ca\n0.706292 -0.000000 0.293708 Ca\n0.792714 0.207286 0.500000 Ca\n0.051720 0.343646 0.343646 Ca\n0.030678 0.316248 0.030679 Al\n0.030678 0.030678 0.316248 Al\n0.969321 0.969321 0.683752 Al\n0.500164 0.715110 0.715111 Al\n0.284889 0.499835 0.284889 Al\n0.499835 0.284889 0.284889 Al\n0.316248 0.030678 0.030679 Al\n0.683751 0.969321 0.969322 Al\n0.284889 0.284889 0.499836 Al\n0.715110 0.500164 0.715111 Al\n0.969321 0.683751 0.969322 Al\n0.715110 0.715110 0.500165 Al\n0.795818 0.118753 0.795818 Ge\n0.486190 0.813657 0.486190 Ge\n0.513810 0.186343 0.513810 Ge\n0.109227 0.109227 0.513171 Ge\n0.204182 0.204182 0.881246 Ge\n0.204182 0.881246 0.204182 Ge\n0.890772 0.486829 0.890773 Ge\n0.118753 0.795818 0.795818 Ge\n0.881246 0.204182 0.204182 Ge\n0.513171 0.109227 0.109227 Ge\n0.513810 0.513810 0.186343 Ge\n0.795818 0.795818 0.118754 Ge\n0.109227 0.513171 0.109227 Ge\n0.813657 0.486190 0.486190 Ge\n0.486190 0.486190 0.813657 Ge\n0.890772 0.890772 0.486829 Ge\n0.486829 0.890772 0.890773 Ge\n0.186343 0.513810 0.513810 Ge\n",
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]
}