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{
"id": "jvasp-55943",
"created_at": "2022-09-04T14:38:08.082366Z",
"updated_at": "2022-09-04T14:38:08.082379Z",
"structure_string": "Rb4 Cd4 Br12\n1.0\n4.243091 0.000000 0.000000\n0.000000 9.431519 0.000000\n0.000000 0.000000 15.661753\nRb Cd Br\n4 4 12\ndirect\n0.750000 0.572585 0.826779 Rb\n0.250000 0.427415 0.173220 Rb\n0.750000 0.072585 0.673220 Rb\n0.250000 0.927415 0.326779 Rb\n0.750000 0.834753 0.057617 Cd\n0.250000 0.165247 0.942382 Cd\n0.750000 0.334753 0.442382 Cd\n0.250000 0.665247 0.557617 Cd\n0.250000 0.028450 0.103381 Br\n0.750000 0.971550 0.896619 Br\n0.250000 0.666127 0.995351 Br\n0.750000 0.333873 0.004649 Br\n0.250000 0.166127 0.504649 Br\n0.250000 0.288372 0.788028 Br\n0.250000 0.788372 0.711972 Br\n0.750000 0.211628 0.288028 Br\n0.750000 0.471550 0.603381 Br\n0.750000 0.711628 0.211972 Br\n0.750000 0.833873 0.495351 Br\n0.250000 0.528450 0.396619 Br\n",
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{
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"structure_string": "K2 As1 Au1 I6\n1.0\n7.099670 -0.000000 4.098996\n2.366557 6.693633 4.098996\n-0.000000 0.000000 8.197993\nK As Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.751006 0.248994 0.248994 I\n0.248994 0.248994 0.751006 I\n0.248994 0.751006 0.751006 I\n0.248994 0.751006 0.248994 I\n0.751006 0.248994 0.751006 I\n0.751007 0.751006 0.248994 I\n",
"nsites": 10,
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"volume": 389.58982246020196,
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"formula_full": "K2 As1 Au1 I6",
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{
"id": "jvasp-34946",
"created_at": "2022-09-04T14:38:29.250598Z",
"updated_at": "2022-09-04T14:38:29.250626Z",
"structure_string": "Rb2 H2 F4\n1.0\n4.953743 0.008803 -2.358846\n-2.981101 4.541531 -0.768991\n0.005779 -0.008803 5.486683\nRb H F\n2 2 4\ndirect\n0.000000 0.750000 0.750000 Rb\n0.000000 0.250000 0.250000 Rb\n0.499999 0.500000 -0.000001 H\n0.500000 -0.000000 0.499999 H\n0.221946 0.360974 0.860973 F\n0.500000 0.860973 0.639026 F\n0.778054 0.639026 0.139026 F\n0.500000 0.139027 0.360973 F\n",
"nsites": 8,
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],
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"density": 3.3459444480039213,
"density_atomic": 0.064752426236163,
"volume": 123.54749412512597,
"volume_molar": 9.30025500208477,
"formula_full": "Rb2 H2 F4",
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"formula_anonymous": "ABC2",
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"spacegroup": 140
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{
"id": "jvasp-109290",
"created_at": "2022-09-04T14:38:17.980435Z",
"updated_at": "2022-09-04T14:38:17.980465Z",
"structure_string": "Mg5 Pt1\n1.0\n5.152617 -0.176699 1.653709\n3.990263 3.264734 1.653709\n-0.003304 -0.001116 6.635272\nMg Pt\n5 1\ndirect\n0.659404 0.659400 0.694608 Mg\n0.000001 -0.000001 0.500000 Mg\n0.340599 0.340598 0.305392 Mg\n0.650518 0.650516 0.149273 Mg\n0.349485 0.349481 0.850727 Mg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-109725",
"created_at": "2022-09-04T14:38:19.076384Z",
"updated_at": "2022-09-04T14:38:19.076394Z",
"structure_string": "La1 Ga3 Cu1\n1.0\n3.994080 -0.016477 -4.591677\n-0.571196 3.953059 -4.591677\n0.014327 0.016477 6.085718\nLa Ga Cu\n1 3 1\ndirect\n0.000000 0.000000 0.000000 La\n0.619399 0.619399 -0.000001 Ga\n0.380600 0.380601 -0.000001 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Cu\n",
"nsites": 5,
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"elements": [
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"formula_full": "La1 Ga3 Cu1",
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{
"id": "jvasp-64197",
"created_at": "2022-09-04T14:38:14.253414Z",
"updated_at": "2022-09-04T14:38:14.253438Z",
"structure_string": "Ba4 Tl1 Hg1\n1.0\n0.000000 5.055373 5.055373\n5.055373 0.000000 5.055373\n5.055373 5.055373 0.000000\nBa Tl Hg\n4 1 1\ndirect\n0.124320 0.625226 0.625226 Ba\n0.625226 0.625226 0.625226 Ba\n0.625226 0.124320 0.625226 Ba\n0.625226 0.625226 0.124320 Ba\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 6,
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},
{
"id": "jvasp-12746",
"created_at": "2022-09-04T14:38:29.315956Z",
"updated_at": "2022-09-04T14:38:29.315966Z",
"structure_string": "Rb2 Au2 Br6\n1.0\n6.621581 0.000000 3.125332\n2.543474 6.052507 3.188364\n0.098294 0.123278 8.368921\nRb Au Br\n2 2 6\ndirect\n0.268870 0.231240 0.231019 Rb\n0.731129 0.768761 0.768981 Rb\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 0.500000 Au\n0.203666 0.257147 0.816244 Br\n0.277056 0.742854 0.183756 Br\n0.796332 0.742854 0.183756 Br\n0.722942 0.257147 0.816243 Br\n0.722247 0.198534 0.356969 Br\n0.277751 0.801467 0.643030 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.224408638636026,
"density_atomic": 0.030127686495985916,
"volume": 331.9206073567035,
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"formula_full": "Rb2 Au2 Br6",
"formula_reduced": "RbAuBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-64194",
"created_at": "2022-09-04T14:38:13.021285Z",
"updated_at": "2022-09-04T14:38:13.021298Z",
"structure_string": "Ba4 Hg1 Ge1\n1.0\n0.000000 4.959357 4.959357\n4.959357 0.000000 4.959357\n4.959357 4.959357 0.000000\nBa Hg Ge\n4 1 1\ndirect\n0.127811 0.624064 0.624064 Ba\n0.624064 0.624064 0.624064 Ba\n0.624064 0.127811 0.624064 Ba\n0.624064 0.624064 0.127811 Ba\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Ge\n",
"nsites": 6,
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],
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"density": 5.598851595499986,
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"volume": 243.95297133091051,
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"formula_full": "Ba4 Hg1 Ge1",
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"spacegroup": 216
},
{
"id": "jvasp-36965",
"created_at": "2022-09-04T14:38:08.045428Z",
"updated_at": "2022-09-04T14:38:08.045452Z",
"structure_string": "Rb2 Pb2 Cl6\n1.0\n0.000000 4.270273 0.000054\n10.786260 0.000000 0.000000\n0.000000 -2.134149 -6.840926\nRb Pb Cl\n2 2 6\ndirect\n0.749216 0.009544 0.498446 Rb\n0.250784 0.509544 0.501555 Rb\n-0.000005 0.759540 -0.000012 Pb\n0.000005 0.259540 0.000012 Pb\n0.640633 0.706727 0.281230 Cl\n0.359367 0.206727 0.718771 Cl\n0.640645 0.312351 0.281255 Cl\n0.359355 0.812351 0.718746 Cl\n0.069369 0.009539 0.138803 Cl\n0.930631 0.509539 0.861198 Cl\n",
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"elements": [
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],
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"volume": 315.0936887292898,
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"formula_full": "Rb2 Pb2 Cl6",
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"formula_anonymous": "ABC3",
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{
"id": "jvasp-110204",
"created_at": "2022-09-04T14:38:19.090260Z",
"updated_at": "2022-09-04T14:38:19.090289Z",
"structure_string": "Na4 Ag1 Cl5\n1.0\n5.380550 -0.005316 -8.950681\n-0.212600 3.885921 -9.691206\n0.004069 0.005316 10.443419\nNa Ag Cl\n4 1 5\ndirect\n0.598968 0.598968 -0.000001 Na\n0.200205 0.200205 -0.000000 Na\n0.799795 0.799794 -0.000001 Na\n0.401031 0.401031 -0.000001 Na\n0.000000 0.000000 0.000000 Ag\n0.300437 0.800437 0.500000 Cl\n0.899981 0.399981 0.500000 Cl\n0.500000 -0.000000 0.500000 Cl\n0.100019 0.600019 0.500000 Cl\n0.699563 0.199563 0.500000 Cl\n",
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{
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"created_at": "2022-09-04T14:38:14.265230Z",
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"structure_string": "Sr6 In2 N1 F1\n1.0\n0.000000 5.266925 5.266925\n5.266925 -0.000000 5.266925\n5.266925 5.266925 0.000000\nSr In N F\n6 2 1 1\ndirect\n0.241523 0.758478 0.758478 Sr\n0.241523 0.758478 0.241523 Sr\n0.758478 0.241523 0.758478 Sr\n0.758478 0.758478 0.241523 Sr\n0.241523 0.241523 0.758478 Sr\n0.758478 0.241523 0.241523 Sr\n0.250000 0.250000 0.250000 In\n0.750001 0.750001 0.750001 In\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
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{
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"created_at": "2022-09-04T14:38:19.106354Z",
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"structure_string": "Na3 As1 F6\n1.0\n5.151706 -0.000000 2.974339\n1.717235 4.857075 2.974339\n-0.000000 -0.000000 5.948678\nNa As F\n3 1 6\ndirect\n0.750001 0.750001 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 As\n0.756985 0.243016 0.243015 F\n0.243016 0.243016 0.756985 F\n0.243016 0.756985 0.756984 F\n0.243016 0.756985 0.243015 F\n0.756985 0.243016 0.756985 F\n0.756986 0.756985 0.243015 F\n",
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}