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{
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{
"id": "jvasp-22643",
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{
"id": "jvasp-117952",
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{
"id": "jvasp-115772",
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"structure_string": "Si1 C2\n1.0\n4.649210 0.000000 0.642543\n0.000000 2.952678 0.000000\n0.313651 0.000000 2.449407\nSi C\n1 2\ndirect\n0.466672 0.000000 0.133311 Si\n-0.104197 0.000000 -0.081422 C\n0.037525 0.000000 0.348112 C\n",
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"spacegroup": 65
},
{
"id": "jvasp-35061",
"created_at": "2022-09-04T14:37:39.582935Z",
"updated_at": "2022-09-04T14:37:39.582956Z",
"structure_string": "Si2 C4\n1.0\n3.178235 0.000000 0.000000\n-0.000000 3.178235 0.000000\n0.000000 0.000000 6.896090\nSi C\n2 4\ndirect\n0.000000 0.000000 0.750000 Si\n0.000000 0.000000 0.250000 Si\n0.000000 0.499999 0.401138 C\n0.499999 0.000000 0.901138 C\n0.000000 0.499999 0.598862 C\n0.499999 0.000000 0.098862 C\n",
"nsites": 6,
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"density": 2.4842734434094496,
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"volume": 69.65863063018597,
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"formula_full": "Si2 C4",
"formula_reduced": "SiC2",
"formula_anonymous": "AB2",
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"spacegroup": 131
},
{
"id": "jvasp-30467",
"created_at": "2022-09-04T14:38:05.495133Z",
"updated_at": "2022-09-04T14:38:05.495158Z",
"structure_string": "Si1 C3\n1.0\n-1.277095 1.277095 6.543134\n1.277095 -1.277095 6.543134\n1.277095 1.277095 -6.543134\nSi C\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.750001 0.250000 0.500001 C\n0.250000 0.750001 0.500001 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 4,
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"elements": [
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"density": 2.494216456288733,
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"volume": 42.68666393736082,
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"formula_full": "Si1 C3",
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"spacegroup": 139
},
{
"id": "jvasp-117890",
"created_at": "2022-09-04T14:38:48.635567Z",
"updated_at": "2022-09-04T14:38:48.635593Z",
"structure_string": "Si1 C1 Cl1\n1.0\n6.477130 -0.000000 0.000000\n-0.000000 6.477130 0.000000\n0.000000 0.000000 4.762595\nSi C Cl\n1 1 1\ndirect\n-0.014880 0.258811 0.000000 Si\n-0.034986 -0.025252 0.000000 C\n0.258317 -0.015636 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"chemical_system": "C-Cl-Si",
"density": 0.6278705140553066,
"density_atomic": 0.015014551905253628,
"volume": 199.80616264347475,
"volume_molar": 40.10869453848196,
"formula_full": "Si1 C1 Cl1",
"formula_reduced": "SiCCl",
"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"id": "jvasp-32414",
"created_at": "2022-09-04T14:38:06.006231Z",
"updated_at": "2022-09-04T14:38:06.006261Z",
"structure_string": "Si2 C2 Cl6 F6\n1.0\n6.082369 0.000704 0.225776\n0.210028 7.214111 1.662867\n-0.002320 0.090601 7.405702\nSi C Cl F\n2 2 6 6\ndirect\n0.677121 0.810614 0.810615 Si\n0.322880 0.189385 0.189386 Si\n0.249817 0.353217 0.353217 C\n0.750183 0.646782 0.646784 C\n0.344213 0.832378 0.832379 Cl\n0.191266 0.307303 0.940023 Cl\n0.808735 0.692696 0.059977 Cl\n0.808735 0.059976 0.692697 Cl\n0.655787 0.167621 0.167622 Cl\n0.191266 0.940023 0.307304 Cl\n0.669023 0.473622 0.713946 F\n0.669023 0.713945 0.473623 F\n0.026346 0.374774 0.374774 F\n0.330978 0.286054 0.526378 F\n0.973655 0.625226 0.625227 F\n0.330978 0.526377 0.286055 F\n",
"nsites": 16,
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"elements": [
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"F"
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"density_atomic": 0.049375923736166595,
"volume": 324.04457049743075,
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"formula_full": "Si2 C2 Cl6 F6",
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"formula_anonymous": "ABC3D3",
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"spacegroup": 12
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{
"id": "jvasp-113506",
"created_at": "2022-09-04T14:38:48.195844Z",
"updated_at": "2022-09-04T14:38:48.195867Z",
"structure_string": "Si1 Cl1\n1.0\n4.495479 -0.000000 -0.000000\n-2.247740 3.893199 0.000000\n0.000000 -0.000000 3.065002\nSi Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.000000 Cl\n",
"nsites": 2,
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"elements": [
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"density": 1.9668566872892457,
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"volume": 53.643034678127556,
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"formula_full": "Si1 Cl1",
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"spacegroup": 187
},
{
"id": "jvasp-113505",
"created_at": "2022-09-04T14:38:47.308383Z",
"updated_at": "2022-09-04T14:38:47.308404Z",
"structure_string": "Si2 Cl2\n1.0\n3.511228 0.000000 -0.000000\n0.000000 3.511228 -0.000000\n-0.000000 -0.000000 7.426096\nSi Cl\n2 2\ndirect\n0.000000 0.000000 0.540950 Si\n0.500000 0.500000 0.459051 Si\n0.000000 0.000000 0.821169 Cl\n0.500000 0.500000 0.178832 Cl\n",
"nsites": 4,
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"volume": 91.55427363416771,
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"formula_full": "Si2 Cl2",
"formula_reduced": "SiCl",
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"spacegroup": 129
},
{
"id": "jvasp-113503",
"created_at": "2022-09-04T14:38:49.584993Z",
"updated_at": "2022-09-04T14:38:49.585022Z",
"structure_string": "Si1 Cl2\n1.0\n4.902453 0.000000 0.000000\n-2.451226 4.245648 -0.000000\n0.000000 0.000000 3.001062\nSi Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Si\n0.333332 0.666668 0.000000 Cl\n0.666665 0.333334 0.000000 Cl\n",
"nsites": 3,
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},
{
"id": "jvasp-99327",
"created_at": "2022-09-04T14:36:35.006687Z",
"updated_at": "2022-09-04T14:36:35.006717Z",
"structure_string": "Si4 Cl8 O4\n1.0\n5.832820 0.001810 0.892507\n2.136133 7.574181 1.717647\n-0.023938 -0.020163 8.077636\nSi Cl O\n4 8 4\ndirect\n0.115505 0.687909 0.115006 Si\n0.884494 0.312091 0.884996 Si\n0.978296 0.677782 0.744084 Si\n0.021703 0.322219 0.255917 Si\n0.729559 0.331450 0.426007 Cl\n0.270441 0.668550 0.573994 Cl\n0.707436 0.889520 0.665109 Cl\n0.292564 0.110480 0.334892 Cl\n0.120955 0.110751 0.783645 Cl\n0.879044 0.889249 0.216356 Cl\n0.549848 0.283184 0.903285 Cl\n0.450151 0.716817 0.096716 Cl\n0.954785 0.309263 0.072090 O\n0.045214 0.690738 0.927912 O\n0.894603 0.498402 0.761915 O\n0.105396 0.501599 0.238086 O\n",
"nsites": 16,
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"elements": [
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"volume": 357.15462519471254,
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"formula_full": "Si4 Cl8 O4",
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},
{
"id": "jvasp-97376",
"created_at": "2022-09-04T14:36:07.697849Z",
"updated_at": "2022-09-04T14:36:07.697867Z",
"structure_string": "S4 I4 Cl28\n1.0\n8.134573 -0.073508 0.000000\n-3.348148 9.836709 0.000000\n0.000000 0.000000 12.449695\nS I Cl\n4 4 28\ndirect\n0.243114 0.138918 0.084070 S\n0.743114 0.138918 0.415930 S\n0.756885 0.861082 0.915930 S\n0.256885 0.861082 0.584070 S\n0.845389 0.271948 0.903078 I\n0.654610 0.728052 0.403078 I\n0.345390 0.271948 0.596923 I\n0.154610 0.728052 0.096923 I\n0.471079 0.098741 0.107163 Cl\n0.575119 0.894612 0.275261 Cl\n0.075119 0.894612 0.224739 Cl\n0.735835 0.577432 0.535118 Cl\n0.764164 0.422568 0.035118 Cl\n0.264164 0.422568 0.464883 Cl\n0.235835 0.577432 0.964883 Cl\n0.661720 0.573672 0.251233 Cl\n0.838279 0.426327 0.751234 Cl\n0.338279 0.426327 0.748767 Cl\n0.161720 0.573673 0.248767 Cl\n0.636685 0.892968 0.561313 Cl\n0.863314 0.107032 0.061312 Cl\n0.363314 0.107032 0.438688 Cl\n0.136686 0.892968 0.938688 Cl\n0.802053 0.256726 0.551449 Cl\n0.697946 0.743274 0.051449 Cl\n0.424881 0.105388 0.724739 Cl\n0.302053 0.256726 0.948552 Cl\n0.767777 0.284517 0.300972 Cl\n0.732222 0.715483 0.800972 Cl\n0.232222 0.715483 0.699029 Cl\n0.267777 0.284517 0.199028 Cl\n0.971079 0.098741 0.392837 Cl\n0.528920 0.901259 0.892838 Cl\n0.028920 0.901259 0.607163 Cl\n0.924880 0.105388 0.775261 Cl\n0.197946 0.743274 0.448551 Cl\n",
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"volume": 993.128501374467,
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"formula_full": "S4 I4 Cl28",
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}