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{
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{
"id": "jvasp-42656",
"created_at": "2022-09-04T14:36:00.480133Z",
"updated_at": "2022-09-04T14:36:00.480163Z",
"structure_string": "Yb8 Br12 O2\n1.0\n4.660734 -8.072628 -0.000000\n4.660734 8.072628 0.000000\n-0.000000 0.000000 7.071402\nYb Br O\n8 12 2\ndirect\n0.797338 0.202661 0.003388 Yb\n0.666667 0.333333 0.411928 Yb\n0.797338 0.594677 0.003388 Yb\n0.405323 0.202662 0.003388 Yb\n0.594677 0.797338 0.503388 Yb\n0.333333 0.666667 0.911928 Yb\n0.202662 0.405323 0.503388 Yb\n0.202661 0.797338 0.503388 Yb\n0.135375 0.864624 0.883743 Br\n0.070954 0.535477 0.204691 Br\n0.464523 0.929045 0.204691 Br\n0.135376 0.270750 0.883743 Br\n0.464523 0.535476 0.204691 Br\n0.270750 0.135376 0.383743 Br\n0.864624 0.729249 0.383743 Br\n0.535476 0.464523 0.704691 Br\n0.535477 0.070954 0.704691 Br\n0.929045 0.464523 0.704691 Br\n0.864624 0.135375 0.383743 Br\n0.729249 0.864624 0.883743 Br\n0.666667 0.333333 0.101920 O\n0.333333 0.666667 0.601920 O\n",
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"formula_full": "Yb8 Br12 O2",
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{
"id": "jvasp-108156",
"created_at": "2022-09-04T14:36:07.929501Z",
"updated_at": "2022-09-04T14:36:07.929524Z",
"structure_string": "Ba1 Sn1 F4\n1.0\n4.101096 -0.007918 6.074025\n1.852711 3.658759 6.074025\n-0.012912 -0.007918 7.328888\nBa Sn F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.500000 0.499999 Sn\n0.620618 0.620617 0.620616 F\n0.130542 0.130541 0.130541 F\n0.869460 0.869458 0.869457 F\n0.379383 0.379382 0.379382 F\n",
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"volume": 110.4726086930257,
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"formula_full": "Ba1 Sn1 F4",
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"spacegroup": 166
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{
"id": "jvasp-1993",
"created_at": "2022-09-04T14:36:09.746894Z",
"updated_at": "2022-09-04T14:36:09.746919Z",
"structure_string": "K1 Br1\n1.0\n4.016793 0.000000 2.319096\n1.338931 3.787069 2.319096\n0.000000 0.000000 4.638194\nK Br\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.499999 0.500000 0.500001 Br\n",
"nsites": 2,
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"elements": [
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"density_atomic": 0.02834643297223281,
"volume": 70.55561459740389,
"volume_molar": 21.24479212569385,
"formula_full": "K1 Br1",
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"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-64215",
"created_at": "2022-09-04T14:36:09.546287Z",
"updated_at": "2022-09-04T14:36:09.546312Z",
"structure_string": "Ba4 Mg1 Pb1\n1.0\n0.000000 5.106914 5.106914\n5.106914 -0.000000 5.106914\n5.106914 5.106914 -0.000000\nBa Mg Pb\n4 1 1\ndirect\n0.121747 0.626084 0.626084 Ba\n0.626084 0.626084 0.626084 Ba\n0.626084 0.121747 0.626084 Ba\n0.626084 0.626084 0.121747 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ba-Mg-Pb",
"density": 4.867326771768613,
"density_atomic": 0.022524005328781533,
"volume": 266.3824622849429,
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"formula_full": "Ba4 Mg1 Pb1",
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"spacegroup": 216
},
{
"id": "jvasp-97370",
"created_at": "2022-09-04T14:36:00.528500Z",
"updated_at": "2022-09-04T14:36:00.528525Z",
"structure_string": "Li4 Ga4 Br16\n1.0\n6.754035 0.000000 0.000000\n0.000000 7.420347 -0.384536\n0.000000 0.036059 13.569679\nLi Ga Br\n4 4 16\ndirect\n0.510030 0.147892 0.872879 Li\n0.489971 0.852109 0.127121 Li\n0.010030 0.852109 0.627121 Li\n0.989971 0.147892 0.372879 Li\n0.678104 0.299767 0.099826 Ga\n0.821897 0.299767 0.599826 Ga\n0.178103 0.700234 0.400174 Ga\n0.321897 0.700234 0.900174 Ga\n0.671083 0.312946 0.443705 Br\n0.828918 0.312946 0.943705 Br\n0.188272 0.429204 0.303994 Br\n0.688272 0.570796 0.196006 Br\n0.811729 0.570797 0.696006 Br\n0.311728 0.429204 0.803994 Br\n0.328076 0.938276 0.313305 Br\n0.850553 0.811313 0.433263 Br\n0.671925 0.061724 0.686695 Br\n0.649448 0.811314 0.933263 Br\n0.171082 0.687055 0.056295 Br\n0.350553 0.188687 0.066737 Br\n0.149448 0.188687 0.566737 Br\n0.328918 0.687055 0.556295 Br\n0.828076 0.061724 0.186695 Br\n0.171924 0.938276 0.813305 Br\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.8698519089998684,
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"volume": 680.1690987522181,
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"formula_full": "Li4 Ga4 Br16",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-97471",
"created_at": "2022-09-04T14:35:58.347336Z",
"updated_at": "2022-09-04T14:35:58.347362Z",
"structure_string": "Yb4 Ag14\n1.0\n5.443739 -0.002598 0.000000\n-2.684805 4.735623 -0.000000\n-0.000000 -0.000000 14.046288\nYb Ag\n4 14\ndirect\n0.815006 0.815006 0.115782 Yb\n0.184993 0.184993 0.884218 Yb\n0.815006 0.815006 0.384218 Yb\n0.184993 0.184993 0.615782 Yb\n0.840595 0.518905 0.574641 Ag\n0.318375 0.821207 0.250000 Ag\n0.821207 0.318376 0.250000 Ag\n0.677944 0.677944 0.750000 Ag\n0.178792 0.681623 0.750000 Ag\n0.518905 0.840595 0.925360 Ag\n0.518905 0.840595 0.574641 Ag\n0.481094 0.159404 0.425360 Ag\n0.159404 0.481094 0.074640 Ag\n0.681623 0.178792 0.750000 Ag\n0.840595 0.518905 0.925360 Ag\n0.481094 0.159404 0.074640 Ag\n0.159404 0.481094 0.425360 Ag\n0.322055 0.322055 0.250000 Ag\n",
"nsites": 18,
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"density": 10.102062065726225,
"density_atomic": 0.04972262436993567,
"volume": 362.00824530258575,
"volume_molar": 12.111470052737667,
"formula_full": "Yb4 Ag14",
"formula_reduced": "Yb2Ag7",
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"spacegroup": 63
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{
"id": "jvasp-22561",
"created_at": "2022-09-04T14:36:07.965755Z",
"updated_at": "2022-09-04T14:36:07.965780Z",
"structure_string": "Cs2 Te1 I6\n1.0\n7.175273 -0.000000 4.142646\n2.391758 6.764912 4.142646\n-0.000000 -0.000000 8.285291\nCs Te I\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750001 Cs\n0.000000 0.000000 0.000000 Te\n0.746439 0.253561 0.253562 I\n0.746439 0.746439 0.253562 I\n0.253561 0.253561 0.746439 I\n0.746439 0.253561 0.746439 I\n0.253561 0.746439 0.253562 I\n0.253561 0.746439 0.746439 I\n",
"nsites": 9,
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],
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"density": 4.768279584290383,
"density_atomic": 0.022378664319658684,
"volume": 402.1687743040987,
"volume_molar": 26.910188534843932,
"formula_full": "Cs2 Te1 I6",
"formula_reduced": "Cs2TeI6",
"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-91879",
"created_at": "2022-09-04T14:36:06.436307Z",
"updated_at": "2022-09-04T14:36:06.436326Z",
"structure_string": "Mg7 Zn1\n1.0\n6.266486 -0.000000 0.000000\n-3.133243 5.426936 -0.000000\n-0.000000 -0.000000 5.071122\nMg Zn\n7 1\ndirect\n0.165826 0.832913 0.250000 Mg\n0.667089 0.334175 0.250000 Mg\n0.667089 0.832913 0.250000 Mg\n0.330350 0.169651 0.750000 Mg\n0.330350 0.660700 0.750000 Mg\n0.839301 0.169651 0.750000 Mg\n0.833334 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Zn\n",
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},
{
"id": "jvasp-71527",
"created_at": "2022-09-04T14:36:09.448204Z",
"updated_at": "2022-09-04T14:36:09.448219Z",
"structure_string": "Be1 Cu1 Hg2\n1.0\n2.949742 0.000000 -0.000000\n-0.000000 2.949742 0.000000\n0.000000 -0.000000 7.888271\nBe Cu Hg\n1 1 2\ndirect\n0.000000 0.000000 0.559602 Be\n0.500000 0.500000 0.683172 Cu\n0.000000 0.000000 0.953018 Hg\n0.500000 0.500000 0.304207 Hg\n",
"nsites": 4,
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{
"id": "jvasp-89067",
"created_at": "2022-09-04T14:36:01.311188Z",
"updated_at": "2022-09-04T14:36:01.311200Z",
"structure_string": "La4 Zn4 Sn4\n1.0\n4.619877 -0.000000 0.000000\n-2.309938 4.000930 0.000000\n0.000000 0.000000 17.079392\nLa Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.750000 La\n0.000000 0.000000 0.250000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.843547 Zn\n0.666667 0.333333 0.656452 Zn\n0.333333 0.666667 0.156453 Zn\n0.333333 0.666667 0.343547 Zn\n0.666667 0.333333 0.115599 Sn\n0.666667 0.333333 0.384401 Sn\n0.333333 0.666667 0.884401 Sn\n0.333333 0.666667 0.615599 Sn\n",
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{
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"created_at": "2022-09-04T14:36:04.651423Z",
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"structure_string": "Mg1 Sn1 Au1\n1.0\n3.978239 0.000000 2.296838\n1.326080 3.750720 2.296838\n0.000000 -0.000000 4.593675\nMg Sn Au\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500001 Sn\n0.250000 0.250000 0.250001 Au\n",
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{
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"created_at": "2022-09-04T14:35:57.112745Z",
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"structure_string": "Mg7 Ni1\n1.0\n6.180831 -0.000000 -0.000000\n-3.090416 5.352756 0.000000\n-0.000000 -0.000000 4.852645\nMg Ni\n7 1\ndirect\n0.166241 0.833121 0.250000 Mg\n0.666879 0.333758 0.250000 Mg\n0.666879 0.833121 0.250000 Mg\n0.324322 0.175678 0.750001 Mg\n0.324322 0.648644 0.750001 Mg\n0.851356 0.175678 0.750001 Mg\n0.833333 0.666667 0.750001 Mg\n0.166667 0.333333 0.250000 Ni\n",
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