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{
"id": "jvasp-117823",
"created_at": "2022-09-04T14:38:28.774327Z",
"updated_at": "2022-09-04T14:38:28.774354Z",
"structure_string": "Br2 O1\n1.0\n4.171415 0.000000 -0.004049\n0.000000 3.436941 0.000000\n-0.023842 0.000000 5.386223\nBr O\n2 1\ndirect\n0.047306 0.000000 -0.034992 Br\n-0.102953 0.000000 0.466036 Br\n0.455648 0.000000 -0.031044 O\n",
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"volume": 77.22144774369154,
"volume_molar": 15.501280933449829,
"formula_full": "Br2 O1",
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{
"id": "jvasp-117822",
"created_at": "2022-09-04T14:38:50.313698Z",
"updated_at": "2022-09-04T14:38:50.313722Z",
"structure_string": "Br2 O2\n1.0\n4.226016 -0.064451 0.353215\n0.983346 -4.236906 0.012001\n-0.687034 2.924487 -4.624262\nBr O\n2 2\ndirect\n0.069840 0.047245 0.973226 Br\n0.652114 0.278728 0.529390 Br\n0.479659 0.117358 0.088863 O\n0.865052 0.445096 0.948992 O\n",
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"formula_full": "Br2 O2",
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"spacegroup": 1
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{
"id": "jvasp-117824",
"created_at": "2022-09-04T14:38:49.682132Z",
"updated_at": "2022-09-04T14:38:49.682148Z",
"structure_string": "Br2 O1\n1.0\n3.666154 0.000000 0.000000\n0.000000 3.509521 0.000000\n0.000000 0.000000 6.303690\nBr O\n2 1\ndirect\n0.049834 0.000000 0.732781 Br\n0.049834 0.000000 0.267219 Br\n0.300331 0.000000 0.000000 O\n",
"nsites": 3,
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"elements": [
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"volume": 81.10607722910294,
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"formula_full": "Br2 O1",
"formula_reduced": "Br2O",
"formula_anonymous": "AB2",
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"spacegroup": 25
},
{
"id": "jvasp-117825",
"created_at": "2022-09-04T14:38:50.040256Z",
"updated_at": "2022-09-04T14:38:50.040274Z",
"structure_string": "Br1 O1\n1.0\n5.291772 0.000000 0.000000\n0.000000 5.291772 0.000000\n0.000000 0.000000 7.408481\nBr O\n1 1\ndirect\n0.000000 0.000000 0.848565 Br\n0.000000 0.000000 0.151435 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Br",
"O"
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"chemical_system": "Br-O",
"density": 0.7676295457877751,
"density_atomic": 0.009640478185062007,
"volume": 207.45858883836436,
"volume_molar": 62.46724119277975,
"formula_full": "Br1 O1",
"formula_reduced": "BrO",
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"energy_above_hull": 1.5193388025,
"spacegroup": 99
},
{
"id": "jvasp-12916",
"created_at": "2022-09-04T14:37:02.416811Z",
"updated_at": "2022-09-04T14:37:02.416831Z",
"structure_string": "Br8 O4\n1.0\n3.876336 0.000000 0.000000\n0.000000 6.776501 0.000000\n0.000000 0.000000 10.334601\nBr O\n8 4\ndirect\n0.640192 0.320519 0.507466 Br\n0.359809 0.820519 0.492534 Br\n0.859809 0.320519 0.007466 Br\n0.140192 0.820519 0.992534 Br\n0.095964 0.496447 0.227335 Br\n0.904037 -0.003553 0.772665 Br\n0.404036 0.496447 0.727335 Br\n0.595965 -0.003553 0.272665 Br\n0.350381 0.704934 0.147713 O\n0.649620 0.204935 0.852287 O\n0.149619 0.704934 0.647713 O\n0.850382 0.204935 0.352287 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"chemical_system": "Br-O",
"density": 4.301556233570472,
"density_atomic": 0.04420390234069025,
"volume": 271.46924512485515,
"volume_molar": 13.623550051273513,
"formula_full": "Br8 O4",
"formula_reduced": "Br2O",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7060572366666669,
"spacegroup": 33
},
{
"id": "jvasp-117754",
"created_at": "2022-09-04T14:38:26.062410Z",
"updated_at": "2022-09-04T14:38:26.062435Z",
"structure_string": "C2 Br1\n1.0\n6.212124 0.000000 0.000000\n0.000000 3.492049 0.000000\n0.000000 0.000000 2.565393\nC Br\n2 1\ndirect\n-0.033326 0.000000 0.746793 C\n-0.033326 0.000000 0.253206 C\n0.466652 0.000000 0.000000 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"C",
"Br"
],
"chemical_system": "Br-C",
"density": 3.1009620528152695,
"density_atomic": 0.05390721607978106,
"volume": 55.65117656159595,
"volume_molar": 11.171307290451455,
"formula_full": "C2 Br1",
"formula_reduced": "C2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 3.809634701666666,
"spacegroup": 47
},
{
"id": "jvasp-120015",
"created_at": "2022-09-04T14:38:52.394943Z",
"updated_at": "2022-09-04T14:38:52.394967Z",
"structure_string": "C1 Br1\n1.0\n3.900760 -0.000000 0.000000\n-1.950380 3.378157 -0.000000\n0.000000 0.000000 3.286135\nC Br\n1 1\ndirect\n0.333334 0.666667 0.000000 C\n0.000000 0.000000 0.000000 Br\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Br-C",
"density": 3.524679319733075,
"density_atomic": 0.04618655123637224,
"volume": 43.30264863822492,
"volume_molar": 13.03873226901064,
"formula_full": "C1 Br1",
"formula_reduced": "CBr",
"formula_anonymous": "AB",
"energy_above_hull": 3.2776770525,
"spacegroup": 187
},
{
"id": "jvasp-120013",
"created_at": "2022-09-04T14:38:52.367268Z",
"updated_at": "2022-09-04T14:38:52.367279Z",
"structure_string": "C2 Br1\n1.0\n3.933037 0.562289 -0.153114\n-2.774926 -2.849503 0.020217\n-0.252842 0.211842 -6.043431\nC Br\n2 1\ndirect\n0.158346 0.676358 0.414801 C\n0.661056 0.173770 0.414739 C\n0.914306 0.929418 0.914689 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-C",
"density": 2.9509143780862863,
"density_atomic": 0.05129878286256688,
"volume": 58.480919674784786,
"volume_molar": 11.73934433519358,
"formula_full": "C2 Br1",
"formula_reduced": "C2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 3.760208035,
"spacegroup": 65
},
{
"id": "jvasp-117753",
"created_at": "2022-09-04T14:38:28.153812Z",
"updated_at": "2022-09-04T14:38:28.153837Z",
"structure_string": "C2 Br1\n1.0\n6.248739 0.000000 0.036221\n0.000000 3.295699 0.000000\n-0.080885 0.000000 2.578002\nC Br\n2 1\ndirect\n-0.034504 0.000000 0.034470 C\n-0.032256 0.000000 0.530375 C\n0.466760 0.000000 -0.164846 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-C",
"density": 3.2498899163140824,
"density_atomic": 0.05649618246543611,
"volume": 53.10093300260375,
"volume_molar": 10.65937643430031,
"formula_full": "C2 Br1",
"formula_reduced": "C2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 3.805788034999999,
"spacegroup": 25
},
{
"id": "jvasp-117752",
"created_at": "2022-09-04T14:38:50.019294Z",
"updated_at": "2022-09-04T14:38:50.019319Z",
"structure_string": "C1 Br2\n1.0\n3.793948 -0.801151 -0.390514\n-2.231849 -3.211179 0.628400\n0.146803 -0.194249 -5.697297\nC Br\n1 2\ndirect\n0.024467 0.028815 0.964635 C\n0.130616 0.439474 0.209933 Br\n0.431524 0.133442 0.716667 Br\n",
"nsites": 3,
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"elements": [
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"Br"
],
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"density": 3.582819230160758,
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"volume": 79.63328468280652,
"volume_molar": 15.985428318033758,
"formula_full": "C1 Br2",
"formula_reduced": "CBr2",
"formula_anonymous": "AB2",
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"spacegroup": 5
},
{
"id": "jvasp-104758",
"created_at": "2022-09-04T14:36:56.519851Z",
"updated_at": "2022-09-04T14:36:56.519886Z",
"structure_string": "C2 Cl6\n1.0\n6.373229 0.339289 3.807809\n3.362999 5.528749 2.360651\n-0.095652 0.164898 6.168461\nC Cl\n2 6\ndirect\n0.920179 0.959708 0.079821 C\n0.040293 0.079822 0.959707 C\n0.689246 0.032747 0.006709 Cl\n0.993291 0.728703 0.310754 Cl\n0.611728 0.388273 0.388272 Cl\n0.271298 0.006709 0.032747 Cl\n0.967253 0.310755 0.728702 Cl\n0.348715 0.651285 0.651284 Cl\n",
"nsites": 8,
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"volume": 211.88123586175982,
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"formula_full": "C2 Cl6",
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"formula_anonymous": "AB3",
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"spacegroup": 69
},
{
"id": "jvasp-117900",
"created_at": "2022-09-04T14:38:53.872421Z",
"updated_at": "2022-09-04T14:38:53.872443Z",
"structure_string": "C1 Cl2\n1.0\n4.613214 0.000000 0.144311\n0.000000 3.472617 0.000000\n-0.495097 0.000000 4.741922\nC Cl\n1 2\ndirect\n0.368982 0.000000 -0.106684 C\n-0.262903 0.000000 -0.027877 Cl\n0.293920 0.000000 0.534560 Cl\n",
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"volume": 76.2133478499208,
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]
}