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{
"id": "jvasp-88169",
"created_at": "2022-09-04T14:36:07.044580Z",
"updated_at": "2022-09-04T14:36:07.044596Z",
"structure_string": "Ca8 Cd4 Sb8\n1.0\n4.623669 -0.000000 0.000000\n-0.000000 7.254246 0.000000\n0.000000 0.000000 17.588269\nCa Cd Sb\n8 4 8\ndirect\n0.750000 0.277438 0.945863 Ca\n0.250000 0.222562 0.445863 Ca\n0.250000 0.037314 0.227324 Ca\n0.750000 0.462686 0.727324 Ca\n0.750000 0.777438 0.554137 Ca\n0.250000 0.722563 0.054137 Ca\n0.750000 0.962686 0.772676 Ca\n0.250000 0.537314 0.272676 Ca\n0.250000 0.637747 0.850024 Cd\n0.750000 0.862254 0.350024 Cd\n0.750000 0.362254 0.149976 Cd\n0.250000 0.137746 0.649976 Cd\n0.750000 0.757927 0.182950 Sb\n0.250000 0.242074 0.817050 Sb\n0.250000 0.742074 0.682951 Sb\n0.750000 0.262962 0.569054 Sb\n0.750000 0.257926 0.317050 Sb\n0.250000 0.737039 0.430946 Sb\n0.750000 0.762962 0.930946 Sb\n0.250000 0.237038 0.069054 Sb\n",
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{
"id": "jvasp-92448",
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"updated_at": "2022-09-04T14:36:07.124654Z",
"structure_string": "Ce1 Co2 P2\n1.0\n3.552811 -0.098256 -1.572616\n-0.599477 3.503247 -1.572616\n0.327908 0.378056 5.519218\nCe Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.249993 0.750008 0.500000 Co\n0.750007 0.249993 0.499999 Co\n0.370216 0.370217 0.740406 P\n0.629783 0.629784 0.259593 P\n",
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"volume": 72.69504757569088,
"volume_molar": 8.755596181114143,
"formula_full": "Ce1 Co2 P2",
"formula_reduced": "Ce(CoP)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-87094",
"created_at": "2022-09-04T14:35:59.762664Z",
"updated_at": "2022-09-04T14:35:59.762689Z",
"structure_string": "Rb4 Mn2 S4\n1.0\n5.859638 0.000000 -2.468218\n-1.298522 6.174194 -3.082737\n-0.034271 0.047948 8.108244\nRb Mn S\n4 2 4\ndirect\n0.648581 0.807370 0.297162 Rb\n0.351420 0.192629 0.702837 Rb\n0.851420 0.510208 0.702837 Rb\n0.148581 0.489792 0.297162 Rb\n0.250000 0.000000 -0.000000 Mn\n0.750000 0.000000 -0.000000 Mn\n0.400206 0.714554 0.800410 S\n0.599795 0.285446 0.199589 S\n0.099795 0.914144 0.199589 S\n0.900206 0.085856 0.800410 S\n",
"nsites": 10,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Rb-S",
"density": 3.277696342184061,
"density_atomic": 0.034031897681821945,
"volume": 293.84197418239995,
"volume_molar": 17.695577297226986,
"formula_full": "Rb4 Mn2 S4",
"formula_reduced": "Rb2MnS2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.1015614482758616,
"spacegroup": 72
},
{
"id": "jvasp-71653",
"created_at": "2022-09-04T14:35:59.784993Z",
"updated_at": "2022-09-04T14:35:59.785014Z",
"structure_string": "Mn2 Be2 Te1\n1.0\n-1.669810 1.669810 6.282078\n1.669810 -1.669810 6.282078\n1.669810 1.669810 -6.282078\nMn Be Te\n2 2 1\ndirect\n0.611281 0.611281 0.000000 Mn\n0.388719 0.388719 0.000000 Mn\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Be\n0.000000 0.000000 0.000000 Te\n",
"nsites": 5,
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"elements": [
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"Be",
"Te"
],
"chemical_system": "Be-Mn-Te",
"density": 6.0554070581738895,
"density_atomic": 0.07136291365655013,
"volume": 70.06440381713686,
"volume_molar": 8.43875404104559,
"formula_full": "Mn2 Be2 Te1",
"formula_reduced": "Mn2Be2Te",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-14919",
"created_at": "2022-09-04T14:36:06.868706Z",
"updated_at": "2022-09-04T14:36:06.868726Z",
"structure_string": "Li2 Pr1 As2\n1.0\n2.145038 -3.715315 0.000000\n2.145038 3.715315 -0.000000\n-0.000000 -0.000000 7.037098\nLi Pr As\n2 1 2\ndirect\n0.666668 0.333333 0.622587 Li\n0.333333 0.666668 0.377413 Li\n0.000000 0.000000 0.000000 Pr\n0.666668 0.333333 0.247999 As\n0.333333 0.666668 0.752001 As\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.509948732489987,
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"volume": 112.16419041539974,
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"formula_full": "Li2 Pr1 As2",
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"spacegroup": 164
},
{
"id": "jvasp-93274",
"created_at": "2022-09-04T14:36:06.856236Z",
"updated_at": "2022-09-04T14:36:06.856250Z",
"structure_string": "Ca1 Co2 As2\n1.0\n3.760193 -0.000000 -1.354539\n-0.487948 3.728399 -1.354539\n0.005989 0.006825 5.913031\nCa Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.249999 0.750000 0.500000 Co\n0.749999 0.249999 0.500000 Co\n0.365367 0.365366 0.730733 As\n0.634632 0.634633 0.269267 As\n",
"nsites": 5,
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"elements": [
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"density": 6.160181042531232,
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"formula_full": "Ca1 Co2 As2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-92363",
"created_at": "2022-09-04T14:36:06.768230Z",
"updated_at": "2022-09-04T14:36:06.768256Z",
"structure_string": "Pr1 Si2 Au2\n1.0\n4.084367 0.000000 -1.588878\n-0.618097 4.037327 -1.588878\n-0.025977 -0.030256 5.977294\nPr Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.615619 0.615619 0.231237 Si\n0.384381 0.384381 0.768762 Si\n0.249999 0.750000 0.499999 Au\n0.750000 0.250000 0.499999 Au\n",
"nsites": 5,
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"elements": [
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"Si",
"Au"
],
"chemical_system": "Au-Pr-Si",
"density": 9.99667781343045,
"density_atomic": 0.05093079543250287,
"volume": 98.1724309926861,
"volume_molar": 11.824163963786846,
"formula_full": "Pr1 Si2 Au2",
"formula_reduced": "Pr(SiAu)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-98349",
"created_at": "2022-09-04T14:36:08.741871Z",
"updated_at": "2022-09-04T14:36:08.741891Z",
"structure_string": "Na1 Sn2 As2\n1.0\n3.958123 -0.017935 8.654629\n1.870819 3.488136 8.654629\n-0.030126 -0.017935 9.516745\nNa Sn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.211652 0.211652 0.211652 Sn\n0.788347 0.788347 0.788349 Sn\n0.405096 0.405095 0.405097 As\n0.594903 0.594903 0.594905 As\n",
"nsites": 5,
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"elements": [
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"density": 5.124035409565983,
"density_atomic": 0.03760809161290167,
"volume": 132.9501122116157,
"volume_molar": 16.012885795922895,
"formula_full": "Na1 Sn2 As2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 166
},
{
"id": "jvasp-15148",
"created_at": "2022-09-04T14:36:08.703064Z",
"updated_at": "2022-09-04T14:36:08.703096Z",
"structure_string": "Dy1 Si2 Pt2\n1.0\n3.938255 0.000000 -1.534474\n-0.597881 3.892607 -1.534474\n-0.035437 -0.041295 5.730089\nDy Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.619350 0.619349 0.238699 Si\n0.380651 0.380653 0.761304 Si\n0.250000 0.750001 0.500001 Pt\n0.750001 0.250001 0.500001 Pt\n",
"nsites": 5,
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],
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"density": 11.574984544042659,
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"formula_full": "Dy1 Si2 Pt2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-95287",
"created_at": "2022-09-04T14:36:06.714381Z",
"updated_at": "2022-09-04T14:36:06.714410Z",
"structure_string": "Pr8 Se8 O4\n1.0\n7.393052 0.000000 0.000000\n0.000000 7.284763 -1.304019\n0.000000 0.023162 8.914921\nPr Se O\n8 8 4\ndirect\n0.647456 0.825573 0.575192 Pr\n0.352544 0.174426 0.424807 Pr\n0.852544 0.325573 0.575192 Pr\n0.553255 0.753004 0.141583 Pr\n0.053255 0.746996 0.858417 Pr\n0.446745 0.246996 0.858417 Pr\n0.946745 0.253004 0.141583 Pr\n0.147456 0.674426 0.424807 Pr\n0.871190 0.930876 0.319386 Se\n0.221733 0.528810 0.078172 Se\n0.721733 0.971189 0.921828 Se\n0.128809 0.069123 0.680614 Se\n0.628809 0.430877 0.319386 Se\n0.371190 0.569123 0.680614 Se\n0.278267 0.028810 0.078172 Se\n0.778266 0.471189 0.921828 Se\n0.414756 0.850250 0.385737 O\n0.085244 0.350250 0.385737 O\n0.585244 0.149749 0.614263 O\n0.914755 0.649749 0.614263 O\n",
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"elements": [
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"density": 6.301770236608883,
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"volume": 480.35091407106734,
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"formula_full": "Pr8 Se8 O4",
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},
{
"id": "jvasp-92769",
"created_at": "2022-09-04T14:36:06.816422Z",
"updated_at": "2022-09-04T14:36:06.816446Z",
"structure_string": "Ca1 Cu2 Si2\n1.0\n4.079473 0.000000 0.000000\n0.000000 4.079473 0.000000\n-2.039737 -2.039737 4.967319\nCa Cu Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.249999 0.749999 0.500000 Cu\n0.749999 0.249999 0.500000 Cu\n0.619574 0.619574 0.239149 Si\n0.380425 0.380425 0.760851 Si\n",
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},
{
"id": "jvasp-16096",
"created_at": "2022-09-04T14:35:59.962957Z",
"updated_at": "2022-09-04T14:35:59.962984Z",
"structure_string": "Tl1 Cu2 S2\n1.0\n3.661207 0.000000 -0.994728\n-0.270262 3.651219 -0.994728\n0.009250 0.009961 7.269154\nTl Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.250000 0.750000 0.499999 Cu\n0.750001 0.250000 0.499999 Cu\n0.645793 0.645792 0.291583 S\n0.354208 0.354208 0.708416 S\n",
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}
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}