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{
"id": "jvasp-106928",
"created_at": "2022-09-04T14:36:52.427901Z",
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"structure_string": "Ca2 Cu1 S2 O2\n1.0\n3.848878 -0.000000 0.000000\n0.000000 3.848878 0.000000\n0.000000 0.000000 7.717241\nCa Cu S O\n2 1 2 2\ndirect\n0.500000 0.500000 0.705507 Ca\n0.500000 0.500000 0.294492 Ca\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.860279 S\n0.000000 0.000000 0.139721 S\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"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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{
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"created_at": "2022-09-04T14:38:35.254279Z",
"updated_at": "2022-09-04T14:38:35.254297Z",
"structure_string": "Ba1 Li2 Mg2 Si2\n1.0\n4.435566 0.013289 7.977883\n2.078939 3.918220 7.977883\n0.022020 0.013289 9.128001\nBa Li Mg Si\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.429569 0.429570 0.429568 Li\n0.570431 0.570431 0.570430 Li\n0.135777 0.135777 0.135777 Mg\n0.864224 0.864224 0.864221 Mg\n0.242028 0.242028 0.242028 Si\n0.757972 0.757972 0.757970 Si\n",
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"elements": [
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"density": 2.69974727707333,
"density_atomic": 0.044457911196556794,
"volume": 157.45229165292275,
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"formula_full": "Ba1 Li2 Mg2 Si2",
"formula_reduced": "BaLi2(MgSi)2",
"formula_anonymous": "AB2C2D2",
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{
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"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",
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"spacegroup": 25
},
{
"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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"volume": 139.50543863636892,
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"formula_full": "Sr2 Co1 Br2 O2",
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{
"id": "jvasp-85343",
"created_at": "2022-09-04T14:36:02.082106Z",
"updated_at": "2022-09-04T14:36:02.082131Z",
"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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"elements": [
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],
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"density": 5.542346556863764,
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"volume": 124.29538194292726,
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"formula_full": "Eu2 C1 N2 Cl2",
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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": 6.903496237690705,
"density_atomic": 0.07241321270761576,
"volume": 96.66744145524983,
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"formula_full": "Ho2 C1 N2 O2",
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{
"id": "jvasp-88942",
"created_at": "2022-09-04T14:36:05.356794Z",
"updated_at": "2022-09-04T14:36:05.356812Z",
"structure_string": "Dy2 C1 N2 O2\n1.0\n3.716178 0.000000 0.000000\n-1.858090 3.218305 0.000000\n-0.000000 0.000000 8.206299\nDy C N O\n2 1 2 2\ndirect\n0.666668 0.333333 0.822534 Dy\n0.333334 0.666668 0.177466 Dy\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.650337 N\n0.000000 0.000000 0.349663 N\n0.333334 0.666668 0.897532 O\n0.666668 0.333333 0.102468 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.717282453091282,
"density_atomic": 0.07132257189653621,
"volume": 98.14564749788498,
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"formula_full": "Dy2 C1 N2 O2",
"formula_reduced": "Dy2C(NO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 164
},
{
"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",
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"elements": [
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"formula_full": "Hg1 Pb2 Cl2 O2",
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{
"id": "jvasp-8197",
"created_at": "2022-09-04T14:37:58.695629Z",
"updated_at": "2022-09-04T14:37:58.695640Z",
"structure_string": "Tm2 Fe2 Si2 C1\n1.0\n3.643209 0.000000 1.340605\n1.461039 5.140602 1.650172\n0.009471 -0.017801 5.594930\nTm Fe Si C\n2 2 2 1\ndirect\n0.559511 0.173076 0.707903 Tm\n0.440490 0.826924 0.292097 Tm\n0.201917 0.693267 0.902899 Fe\n0.798084 0.306732 0.097101 Fe\n0.159403 0.391632 0.289563 Si\n0.840597 0.608368 0.710438 Si\n0.000000 0.000000 0.000000 C\n",
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"density": 8.204264803005998,
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"formula_full": "Tm2 Fe2 Si2 C1",
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{
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"created_at": "2022-09-04T14:37:39.977174Z",
"updated_at": "2022-09-04T14:37:39.977201Z",
"structure_string": "Sm2 Re2 Si2 C1\n1.0\n0.000000 -4.045357 -0.000000\n4.399909 -2.022679 -3.382588\n4.369139 -2.022679 3.702812\nSm Re Si C\n2 2 2 1\ndirect\n0.427795 0.843362 0.301049 Sm\n0.572206 0.156638 0.698951 Sm\n0.794583 0.320808 0.090028 Re\n0.205418 0.679192 0.909972 Re\n0.854410 0.601341 0.689840 Si\n0.145591 0.398660 0.310159 Si\n0.000000 0.000000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:38:03.810526Z",
"updated_at": "2022-09-04T14:38:03.810550Z",
"structure_string": "Ca2 C4 S4 N4\n1.0\n5.802483 0.029833 0.076542\n2.249011 5.348986 0.076542\n0.006243 0.004171 7.705466\nCa C S N\n2 4 4 4\ndirect\n0.413714 0.586285 0.750000 Ca\n0.586285 0.413715 0.250000 Ca\n0.747539 0.017607 0.899365 C\n0.017607 0.747540 0.399364 C\n0.252460 0.982393 0.100635 C\n0.982392 0.252460 0.600635 C\n0.860228 0.734331 0.826936 S\n0.265669 0.139771 0.673064 S\n0.139770 0.265669 0.173064 S\n0.734330 0.860230 0.326936 S\n0.659222 0.226972 0.950639 N\n0.226972 0.659223 0.450638 N\n0.773027 0.340777 0.549362 N\n0.340777 0.773028 0.049361 N\n",
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