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{
"id": "jvasp-63959",
"created_at": "2022-09-04T14:35:54.480647Z",
"updated_at": "2022-09-04T14:35:54.480666Z",
"structure_string": "Ba4 Ga1 Ge1\n1.0\n0.000000 4.938316 4.938316\n4.938316 -0.000000 4.938316\n4.938316 4.938316 -0.000000\nBa Ga Ge\n4 1 1\ndirect\n0.123103 0.625633 0.625633 Ba\n0.625633 0.625633 0.625633 Ba\n0.625633 0.123103 0.625633 Ba\n0.625633 0.625633 0.123103 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:35:47.778460Z",
"updated_at": "2022-09-04T14:35:47.778482Z",
"structure_string": "Ba4 Tl1 Te1\n1.0\n-0.000000 5.030489 5.030489\n5.030489 -0.000000 5.030489\n5.030489 5.030489 0.000000\nBa Tl Te\n4 1 1\ndirect\n0.127783 0.624072 0.624072 Ba\n0.624072 0.624072 0.624072 Ba\n0.624072 0.127783 0.624072 Ba\n0.624072 0.624072 0.127783 Ba\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Te\n",
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"volume": 254.6012940575057,
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{
"id": "jvasp-119930",
"created_at": "2022-09-04T14:38:53.930154Z",
"updated_at": "2022-09-04T14:38:53.930181Z",
"structure_string": "Ba1 Ca1 Br1\n1.0\n3.962649 0.000000 -0.000000\n0.000000 3.962649 0.000000\n-0.000000 0.000000 9.689887\nBa Ca Br\n1 1 1\ndirect\n0.000000 0.000000 0.422571 Ba\n0.000000 0.000000 0.021687 Ca\n0.000000 0.000000 0.740900 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Ba-Br-Ca",
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"volume": 152.1562945795357,
"volume_molar": 30.54355411593297,
"formula_full": "Ba1 Ca1 Br1",
"formula_reduced": "BaCaBr",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-30194",
"created_at": "2022-09-04T14:38:13.034590Z",
"updated_at": "2022-09-04T14:38:13.034604Z",
"structure_string": "Tm2 Br2 O2\n1.0\n3.776839 0.000000 0.000000\n0.000000 3.776839 0.000000\n0.000000 0.000000 8.322123\nTm Br O\n2 2 2\ndirect\n0.000000 0.500000 0.134026 Tm\n0.500000 0.000000 0.865974 Tm\n0.000000 0.500000 0.669065 Br\n0.500000 0.000000 0.330934 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.409137912726392,
"density_atomic": 0.05054290223670678,
"volume": 118.71103032232487,
"volume_molar": 11.914908906094476,
"formula_full": "Tm2 Br2 O2",
"formula_reduced": "TmBrO",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-14574",
"created_at": "2022-09-04T14:36:36.936236Z",
"updated_at": "2022-09-04T14:36:36.936251Z",
"structure_string": "Er1 Se1\n1.0\n3.483478 0.000000 2.011187\n1.161159 3.284255 2.011187\n0.000000 0.000000 4.022375\nEr Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500001 0.500000 Se\n",
"nsites": 2,
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"elements": [
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"density": 8.884605770631346,
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"volume": 46.01850425268017,
"volume_molar": 13.856495508714929,
"formula_full": "Er1 Se1",
"formula_reduced": "ErSe",
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"spacegroup": 225
},
{
"id": "jvasp-122726",
"created_at": "2022-09-04T14:38:55.024903Z",
"updated_at": "2022-09-04T14:38:55.024939Z",
"structure_string": "Yb1 Ga3\n1.0\n5.618954 -0.837017 -0.810666\n-3.452236 4.511685 0.810666\n-0.843017 0.497073 4.157473\nYb Ga\n1 3\ndirect\n0.063011 0.936984 0.936860 Yb\n0.436535 0.563462 0.321910 Ga\n0.812357 0.187641 0.179030 Ga\n0.688089 0.311907 0.562199 Ga\n",
"nsites": 4,
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"elements": [
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"volume": 89.99815202136402,
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"formula_full": "Yb1 Ga3",
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"spacegroup": 8
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{
"id": "jvasp-7774",
"created_at": "2022-09-04T14:37:02.701244Z",
"updated_at": "2022-09-04T14:37:02.701263Z",
"structure_string": "Cd2 O2\n1.0\n1.830706 -3.170876 0.000000\n1.830706 3.170876 0.000000\n0.000000 0.000000 5.781627\nCd O\n2 2\ndirect\n0.666668 0.333334 0.500653 Cd\n0.333334 0.666668 0.000653 Cd\n0.666668 0.333334 0.114448 O\n0.333334 0.666668 0.614448 O\n",
"nsites": 4,
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"elements": [
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"density": 6.353329252554889,
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"volume": 67.1240155457032,
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"formula_full": "Cd2 O2",
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"spacegroup": 186
},
{
"id": "jvasp-79083",
"created_at": "2022-09-04T14:36:38.361727Z",
"updated_at": "2022-09-04T14:36:38.361748Z",
"structure_string": "Li1 Mg2 Pd1\n1.0\n0.000000 3.227126 3.227126\n3.227126 0.000000 3.227126\n3.227126 3.227126 0.000000\nLi Mg Pd\n1 2 1\ndirect\n0.249999 0.249999 0.249999 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750001 0.750001 0.750001 Pd\n",
"nsites": 4,
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"density_atomic": 0.059508941939648535,
"volume": 67.21678910131912,
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"formula_full": "Li1 Mg2 Pd1",
"formula_reduced": "LiMg2Pd",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-120385",
"created_at": "2022-09-04T14:38:48.791312Z",
"updated_at": "2022-09-04T14:38:48.791335Z",
"structure_string": "Au1 Br3\n1.0\n7.326739 -1.364499 -1.403514\n4.631630 -4.649448 -1.302090\n0.686804 -3.685441 -5.053460\nAu Br\n1 3\ndirect\n0.094007 0.648585 0.788629 Au\n0.873087 0.027177 0.973147 Br\n0.684598 0.479193 0.242166 Br\n0.308505 0.207030 0.659780 Br\n",
"nsites": 4,
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"elements": [
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"density": 5.766515636997218,
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"volume": 125.74696212027862,
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"formula_full": "Au1 Br3",
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"spacegroup": 1
},
{
"id": "jvasp-26727",
"created_at": "2022-09-04T14:37:46.101027Z",
"updated_at": "2022-09-04T14:37:46.101051Z",
"structure_string": "Ba4 Hg8 Cl8 O8\n1.0\n11.994042 0.000000 -0.000000\n0.000000 11.994042 -0.000000\n0.000000 0.000000 4.344377\nBa Hg Cl O\n4 8 8 8\ndirect\n0.635119 0.135119 0.000000 Ba\n0.364880 0.864880 0.000000 Ba\n0.135119 0.364880 0.000000 Ba\n0.864880 0.635119 0.000000 Ba\n0.673929 0.421015 0.500000 Hg\n0.326071 0.578985 0.500000 Hg\n0.173929 0.078985 0.500000 Hg\n0.578985 0.673929 0.500000 Hg\n0.826071 0.921015 0.500000 Hg\n0.078985 0.826071 0.500000 Hg\n0.921015 0.173929 0.500000 Hg\n0.421015 0.326071 0.500000 Hg\n0.000000 0.500000 0.500000 Cl\n0.170133 0.670133 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.329867 0.170133 0.000000 Cl\n0.670133 0.829867 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.829867 0.329867 0.000000 Cl\n0.769646 0.086110 0.500000 O\n0.586110 0.269646 0.500000 O\n0.413889 0.730354 0.500000 O\n0.269646 0.413889 0.500000 O\n0.913889 0.769646 0.500000 O\n0.230354 0.913889 0.500000 O\n0.086110 0.230354 0.500000 O\n0.730354 0.586110 0.500000 O\n",
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"density": 6.816907449170137,
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"volume": 624.9692310596855,
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"formula_full": "Ba4 Hg8 Cl8 O8",
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{
"id": "jvasp-39973",
"created_at": "2022-09-04T14:37:53.384137Z",
"updated_at": "2022-09-04T14:37:53.384158Z",
"structure_string": "Nd1 Mg1 Ag2\n1.0\n-0.000000 3.560188 3.560188\n3.560188 0.000000 3.560188\n3.560188 3.560188 -0.000000\nNd Mg Ag\n1 1 2\ndirect\n0.750002 0.750002 0.750002 Nd\n0.250000 0.250000 0.250000 Mg\n0.499999 0.499999 0.499999 Ag\n0.000000 0.000000 0.000000 Ag\n",
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"formula_full": "Nd1 Mg1 Ag2",
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{
"id": "jvasp-119963",
"created_at": "2022-09-04T14:38:49.356193Z",
"updated_at": "2022-09-04T14:38:49.356222Z",
"structure_string": "Ba2 Se2\n1.0\n8.677699 -2.497922 -3.330053\n7.304342 -6.870340 -3.610766\n0.237539 -2.223701 -4.004335\nBa Se\n2 2\ndirect\n-0.025272 0.070838 -0.203570 Ba\n0.143337 0.409189 0.119823 Ba\n0.559701 0.241716 0.454659 Se\n0.391739 -0.095615 0.129129 Se\n",
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