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{
"id": "jvasp-94815",
"created_at": "2022-09-04T14:36:06.667904Z",
"updated_at": "2022-09-04T14:36:06.667930Z",
"structure_string": "Ba1 Cr1 F6\n1.0\n4.838171 -0.010677 -0.691534\n-0.795913 4.772266 -0.691534\n-0.009064 -0.010677 4.887334\nBa Cr F\n1 1 6\ndirect\n0.500001 0.500000 0.500001 Ba\n0.000000 0.000000 0.000000 Cr\n0.730334 0.730333 0.076854 F\n0.730334 0.076852 0.730333 F\n0.269668 0.923148 0.269668 F\n0.269668 0.269666 0.923147 F\n0.923148 0.269666 0.269667 F\n0.076854 0.730334 0.730334 F\n",
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{
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"created_at": "2022-09-04T14:37:41.226608Z",
"updated_at": "2022-09-04T14:37:41.226632Z",
"structure_string": "Mg2 Ag1 Rh1\n1.0\n0.000003 3.195894 3.195899\n3.195898 0.000004 3.195898\n3.195894 3.195889 0.000008\nMg Ag Rh\n2 1 1\ndirect\n0.999999 0.000001 -0.000001 Mg\n0.500001 0.500001 0.499999 Mg\n0.250000 0.250000 0.249999 Ag\n0.750000 0.750000 0.749998 Rh\n",
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{
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"created_at": "2022-09-04T14:36:30.673233Z",
"updated_at": "2022-09-04T14:36:30.673256Z",
"structure_string": "Pr1 Te1\n1.0\n3.923690 -0.000000 2.265343\n1.307897 3.699290 2.265343\n0.000000 0.000000 4.530687\nPr Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.499999 Te\n",
"nsites": 2,
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"elements": [
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"density": 6.779983465264505,
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"volume": 65.76232003960573,
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},
{
"id": "jvasp-106537",
"created_at": "2022-09-04T14:37:01.443320Z",
"updated_at": "2022-09-04T14:37:01.443342Z",
"structure_string": "Li2 In1 Hg1\n1.0\n4.100584 0.000000 2.367473\n1.366861 3.866067 2.367473\n0.000000 -0.000000 4.734946\nLi In Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.750001 0.750000 Li\n0.000000 0.000000 0.000000 In\n0.499999 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"In",
"Hg"
],
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"density": 7.28446263783499,
"density_atomic": 0.05328805536902193,
"volume": 75.06372623845698,
"volume_molar": 11.301108134452331,
"formula_full": "Li2 In1 Hg1",
"formula_reduced": "Li2InHg",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-18363",
"created_at": "2022-09-04T14:38:09.214686Z",
"updated_at": "2022-09-04T14:38:09.214710Z",
"structure_string": "Cu2 I2\n1.0\n4.138317 -0.018946 6.323775\n1.871143 3.691186 6.323775\n-0.031004 -0.018946 7.557436\nCu I\n2 2\ndirect\n0.117085 0.117085 0.117085 Cu\n0.882916 0.882914 0.882914 Cu\n0.000000 0.000000 0.000000 I\n0.500001 0.499999 0.499999 I\n",
"nsites": 4,
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"elements": [
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"density": 5.4194674306571455,
"density_atomic": 0.034273263513533415,
"volume": 116.70904926869682,
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"formula_full": "Cu2 I2",
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"formula_anonymous": "AB",
"energy_above_hull": 0.12784,
"spacegroup": 166
},
{
"id": "jvasp-102724",
"created_at": "2022-09-04T14:36:53.717959Z",
"updated_at": "2022-09-04T14:36:53.717989Z",
"structure_string": "Li2 Cd1 In1\n1.0\n4.135780 -0.000000 2.387794\n1.378593 3.899251 2.387794\n-0.000000 0.000000 4.775587\nLi Cd In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.749999 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.1987716207925905,
"density_atomic": 0.05193912262870729,
"volume": 77.01323775902904,
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"formula_full": "Li2 Cd1 In1",
"formula_reduced": "Li2CdIn",
"formula_anonymous": "ABC2",
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"spacegroup": 216
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{
"id": "jvasp-37205",
"created_at": "2022-09-04T14:38:04.765512Z",
"updated_at": "2022-09-04T14:38:04.765520Z",
"structure_string": "Mg3 Sn1\n1.0\n4.470502 0.000000 -0.000000\n-0.000000 4.470502 -0.000000\n0.000000 0.000000 4.470502\nMg Sn\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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],
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"density": 3.561495375795538,
"density_atomic": 0.04477041404105255,
"volume": 89.34471761490013,
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"formula_full": "Mg3 Sn1",
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"formula_anonymous": "AB3",
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},
{
"id": "jvasp-2133",
"created_at": "2022-09-04T14:36:09.854304Z",
"updated_at": "2022-09-04T14:36:09.854320Z",
"structure_string": "Hg4 O4\n1.0\n3.634208 0.000000 0.000000\n0.000000 5.620619 0.000000\n0.000000 0.000000 6.731799\nHg O\n4 4\ndirect\n0.748324 0.750000 0.614159 Hg\n0.248323 0.250000 0.885841 Hg\n0.251677 0.250000 0.385841 Hg\n0.751677 0.750000 0.114159 Hg\n0.079266 0.750000 0.863002 O\n0.579266 0.250000 0.636998 O\n0.920735 0.250000 0.136998 O\n0.420734 0.750000 0.363002 O\n",
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"elements": [
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"density": 10.462156677566615,
"density_atomic": 0.058178821481802076,
"volume": 137.50708240974498,
"volume_molar": 10.351087572105053,
"formula_full": "Hg4 O4",
"formula_reduced": "HgO",
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"spacegroup": 62
},
{
"id": "jvasp-81295",
"created_at": "2022-09-04T14:36:48.582434Z",
"updated_at": "2022-09-04T14:36:48.582454Z",
"structure_string": "Ca1 Sc1 Hg2\n1.0\n-11.372141 2.284043 -2.835880\n-7.561020 0.119952 0.806698\n-6.124522 4.182979 -1.681387\nCa Sc Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 -0.000000 Sc\n0.698082 0.035110 0.035110 Hg\n0.301919 -0.035110 -0.035110 Hg\n",
"nsites": 4,
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"elements": [
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"Sc",
"Hg"
],
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"density": 9.179460464935607,
"density_atomic": 0.04547792786299447,
"volume": 87.95475493189329,
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"formula_reduced": "CaScHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-33182",
"created_at": "2022-09-04T14:38:10.787709Z",
"updated_at": "2022-09-04T14:38:10.787733Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256743 -0.000251 1.001800\n1.174942 8.644123 4.554686\n0.030786 0.049527 9.411794\nPb Se Br\n4 1 6\ndirect\n-0.008620 0.008964 0.005333 Pb\n0.230513 0.547126 0.988879 Pb\n0.500421 0.530607 0.465712 Pb\n0.738583 0.019597 0.500097 Pb\n0.027093 0.690449 0.252465 Se\n0.363555 0.090385 0.179614 Br\n0.636301 0.844047 0.880365 Br\n0.107772 0.183822 0.597559 Br\n0.875114 0.423724 0.823059 Br\n0.313817 0.770854 0.598406 Br\n0.694063 0.372107 0.236807 Br\n",
"nsites": 11,
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"elements": [
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"Br"
],
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"density": 6.673855749369482,
"density_atomic": 0.03187031325576143,
"volume": 345.14878820688875,
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"formula_full": "Pb4 Se1 Br6",
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"formula_anonymous": "AB4C6",
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"spacegroup": 8
},
{
"id": "jvasp-85534",
"created_at": "2022-09-04T14:35:46.694978Z",
"updated_at": "2022-09-04T14:35:46.695005Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256782 0.000057 1.001664\n1.175193 8.154535 4.553146\n-0.068603 -0.168781 9.838541\nPb Se Br\n4 1 6\ndirect\n0.004763 -0.005843 -0.008378 Pb\n0.257282 0.499335 0.981038 Pb\n0.495642 0.533861 0.470032 Pb\n0.765441 0.010708 0.453529 Pb\n0.968955 0.747067 0.310186 Se\n0.359720 0.119184 0.156534 Br\n0.632567 0.819819 0.910330 Br\n0.120845 0.176384 0.576974 Br\n0.888207 0.401980 0.816746 Br\n0.301946 0.762737 0.628534 Br\n0.682066 0.401050 0.229834 Br\n",
"nsites": 11,
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"density": 6.67386188053753,
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"formula_full": "Pb4 Se1 Br6",
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"formula_anonymous": "AB4C6",
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{
"id": "jvasp-115193",
"created_at": "2022-09-04T14:38:45.575178Z",
"updated_at": "2022-09-04T14:38:45.575211Z",
"structure_string": "Li1 I2\n1.0\n3.319531 0.047806 -0.114582\n0.084986 -6.000979 -0.049771\n-0.166907 0.038151 -4.823450\nLi I\n1 2\ndirect\n0.935914 0.936068 0.878367 Li\n0.435872 0.935843 0.378359 I\n0.936362 0.435905 0.878366 I\n",
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"volume": 96.22591781056175,
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"formula_full": "Li1 I2",
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}