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{
"id": "jvasp-94918",
"created_at": "2022-09-04T14:36:03.381023Z",
"updated_at": "2022-09-04T14:36:03.381053Z",
"structure_string": "La2 Fe1 Se2 O2\n1.0\n-0.000000 -3.989559 0.000000\n4.833529 -1.994780 -2.972869\n4.852080 -1.994780 4.230579\nLa Fe Se O\n2 1 2 2\ndirect\n0.807731 0.642786 0.741752 La\n0.192269 0.357214 0.258248 La\n0.000000 0.000000 0.000000 Fe\n0.557449 0.202172 0.682930 Se\n0.442551 0.797828 0.317070 Se\n0.191933 0.695376 0.920758 O\n0.808067 0.304624 0.079242 O\n",
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{
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"structure_string": "Eu2 C1 N2 Cl2\n1.0\n3.440113 0.000000 0.000000\n-1.720057 4.915534 -0.917630\n0.000000 -0.328074 7.411655\nEu C N Cl\n2 1 2 2\ndirect\n0.310077 0.620155 0.738565 Eu\n0.689921 0.379845 0.261436 Eu\n0.000000 0.000000 0.500000 C\n0.117288 0.234576 0.472456 N\n0.882711 0.765424 0.527545 N\n0.614702 0.229405 0.862374 Cl\n0.385296 0.770595 0.137626 Cl\n",
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{
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"created_at": "2022-09-04T14:36:04.756678Z",
"updated_at": "2022-09-04T14:36:04.756704Z",
"structure_string": "Ho2 C1 N2 O2\n1.0\n3.692714 0.000000 -0.000000\n-1.846358 3.197984 0.000000\n-0.000000 0.000000 8.185746\nHo C N O\n2 1 2 2\ndirect\n0.666666 0.333333 0.822928 Ho\n0.333332 0.666666 0.177073 Ho\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.650695 N\n0.000000 0.000000 0.349305 N\n0.333332 0.666666 0.897578 O\n0.666666 0.333333 0.102423 O\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.07241321270761576,
"volume": 96.66744145524983,
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"formula_full": "Ho2 C1 N2 O2",
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{
"id": "jvasp-94989",
"created_at": "2022-09-04T14:36:05.808257Z",
"updated_at": "2022-09-04T14:36:05.808282Z",
"structure_string": "Sr2 Co1 Br2 O2\n1.0\n3.824999 -0.000000 -0.874417\n-0.199897 3.819773 -0.874417\n0.153410 0.161648 9.474208\nSr Co Br O\n2 1 2 2\ndirect\n0.403617 0.403618 0.807235 Sr\n0.596381 0.596381 0.192763 Sr\n0.000000 0.000000 0.000000 Co\n0.178503 0.178503 0.357007 Br\n0.821496 0.821496 0.642993 Br\n-0.000000 0.500000 0.000001 O\n0.500000 0.000000 0.000001 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.070457683957029,
"density_atomic": 0.050177255226916344,
"volume": 139.50543863636892,
"volume_molar": 12.0017341179108,
"formula_full": "Sr2 Co1 Br2 O2",
"formula_reduced": "Sr2Co(BrO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 139
},
{
"id": "jvasp-26342",
"created_at": "2022-09-04T14:38:28.820913Z",
"updated_at": "2022-09-04T14:38:28.820939Z",
"structure_string": "Hg1 Pb2 Cl2 O2\n1.0\n3.793530 -0.000034 1.099267\n1.483365 5.742831 1.976133\n-0.002534 -0.035645 7.104249\nHg Pb Cl O\n1 2 2 2\ndirect\n-0.000000 -0.000000 0.000000 Hg\n0.819310 0.611106 0.750283 Pb\n0.180690 0.388895 0.249717 Pb\n0.430201 0.795541 0.344070 Cl\n0.569799 0.204460 0.655930 Cl\n0.193279 0.680292 0.933160 O\n0.806720 0.319709 0.066840 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 7.691127630193932,
"density_atomic": 0.045162518583100886,
"volume": 154.9957845490772,
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"formula_full": "Hg1 Pb2 Cl2 O2",
"formula_reduced": "HgPb2(ClO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
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{
"id": "jvasp-112339",
"created_at": "2022-09-04T14:38:27.159638Z",
"updated_at": "2022-09-04T14:38:27.159665Z",
"structure_string": "Zn2 Cr4 Se4 S4\n1.0\n6.309722 -0.000000 3.642919\n2.103241 5.948862 3.642919\n-0.000000 -0.000000 7.285839\nZn Cr Se S\n2 4 4 4\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.638033 0.120656 0.120656 Cr\n0.120656 0.638033 0.120656 Cr\n0.120656 0.120656 0.638034 Cr\n0.120656 0.120656 0.120656 Cr\n0.905763 0.364745 0.364746 Se\n0.364745 0.905762 0.364746 Se\n0.364745 0.364745 0.905763 Se\n0.364745 0.364745 0.364746 Se\n0.343405 0.885531 0.885532 S\n0.885531 0.343405 0.885532 S\n0.885531 0.885531 0.343405 S\n0.885531 0.885531 0.885532 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.753713811178267,
"density_atomic": 0.051192265088203216,
"volume": 273.47881512721284,
"volume_molar": 11.763770854100665,
"formula_full": "Zn2 Cr4 Se4 S4",
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{
"id": "jvasp-95009",
"created_at": "2022-09-04T14:35:44.836559Z",
"updated_at": "2022-09-04T14:35:44.836577Z",
"structure_string": "Li1 Fe2 Cl2 O2\n1.0\n3.892975 -0.000008 -0.000000\n-0.000017 8.052413 0.000034\n0.000000 0.000013 3.429971\nLi Fe Cl O\n1 2 2 2\ndirect\n0.500005 0.463752 0.000009 Li\n0.000000 0.062009 0.499995 Fe\n0.499999 0.902210 -0.000002 Fe\n0.000002 0.303783 -0.000004 Cl\n0.499995 0.659608 0.500004 Cl\n-0.000002 0.918250 0.999997 O\n0.500001 0.050382 0.499996 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.421329571329613,
"density_atomic": 0.06510284022001103,
"volume": 107.5221906808356,
"volume_molar": 9.25019667290789,
"formula_full": "Li1 Fe2 Cl2 O2",
"formula_reduced": "LiFe2(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.8679565907142852,
"spacegroup": 25
},
{
"id": "jvasp-86938",
"created_at": "2022-09-04T14:35:47.743608Z",
"updated_at": "2022-09-04T14:35:47.743634Z",
"structure_string": "Er2 C1 N2 O2\n1.0\n3.666713 -0.000000 0.000000\n-1.833356 3.175466 0.000000\n0.000000 0.000000 8.162534\nEr C N O\n2 1 2 2\ndirect\n0.666666 0.333333 0.823435 Er\n0.333332 0.666668 0.176565 Er\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.651098 N\n0.000000 0.000000 0.348901 N\n0.333332 0.666668 0.897662 O\n0.666666 0.333333 0.102338 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 7.103034974250226,
"density_atomic": 0.07365269648648905,
"volume": 95.0406479861072,
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"formula_full": "Er2 C1 N2 O2",
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"formula_anonymous": "AB2C2D2",
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"spacegroup": 164
},
{
"id": "jvasp-107150",
"created_at": "2022-09-04T14:36:57.966995Z",
"updated_at": "2022-09-04T14:36:57.967014Z",
"structure_string": "La2 Cu1 N2 F2\n1.0\n3.854941 -0.006910 -5.937360\n-0.343894 3.839578 -5.937360\n0.006330 0.006910 7.079037\nLa Cu N F\n2 1 2 2\ndirect\n0.376367 0.376367 0.000000 La\n0.623634 0.623634 0.000001 La\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 0.500000 N\n0.000001 0.500000 0.500001 N\n0.750000 0.250000 0.500000 F\n0.250001 0.750001 0.500001 F\n",
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"density_atomic": 0.06661636220592043,
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"formula_full": "La2 Cu1 N2 F2",
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"formula_anonymous": "AB2C2D2",
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"spacegroup": 139
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{
"id": "jvasp-57430",
"created_at": "2022-09-04T14:37:02.534880Z",
"updated_at": "2022-09-04T14:37:02.534911Z",
"structure_string": "Ba4 Mn4 Bi4 O2\n1.0\n2.410161 -4.174522 0.000000\n2.410161 4.174522 -0.000000\n-0.000000 0.000000 20.151322\nBa Mn Bi O\n4 4 4 2\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.848644 Mn\n0.333333 0.666667 0.151356 Mn\n0.666667 0.333333 0.651356 Mn\n0.333333 0.666667 0.348644 Mn\n0.666667 0.333333 0.113102 Bi\n0.666667 0.333333 0.386898 Bi\n0.333333 0.666667 0.613102 Bi\n0.333333 0.666667 0.886898 Bi\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n",
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"elements": [
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],
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"density": 6.703571988757607,
"density_atomic": 0.0345256360799707,
"volume": 405.4957877552847,
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"formula_full": "Ba4 Mn4 Bi4 O2",
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{
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"created_at": "2022-09-04T14:37:01.219533Z",
"updated_at": "2022-09-04T14:37:01.219544Z",
"structure_string": "Hg1 Pb2 Cl2 O2\n1.0\n3.793555 -0.000033 1.099273\n1.483441 5.742755 1.975916\n-0.002546 -0.035937 7.104328\nHg Pb Cl O\n1 2 2 2\ndirect\n-0.000001 0.000001 0.000000 Hg\n0.819312 0.611087 0.750293 Pb\n0.180685 0.388912 0.249708 Pb\n0.430209 0.795525 0.344068 Cl\n0.569788 0.204475 0.655933 Cl\n0.193278 0.680279 0.933173 O\n0.806720 0.319719 0.066828 O\n",
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"volume": 154.99822415879402,
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"formula_full": "Hg1 Pb2 Cl2 O2",
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{
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"created_at": "2022-09-04T14:37:03.945488Z",
"updated_at": "2022-09-04T14:37:03.945505Z",
"structure_string": "Ni1 C2 S2 N2\n1.0\n3.645291 0.000000 0.000000\n-1.822645 5.028556 -1.317319\n0.000000 0.191164 5.967394\nNi C S N\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.241690 0.483380 0.785040 C\n0.758309 0.516621 0.214959 C\n0.610446 0.220894 0.269095 S\n0.389552 0.779106 0.730904 S\n0.138208 0.276417 0.833878 N\n0.861790 0.723583 0.166121 N\n",
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