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{
"id": "jvasp-106161",
"created_at": "2022-09-04T14:35:54.859041Z",
"updated_at": "2022-09-04T14:35:54.859061Z",
"structure_string": "Ba1 Zn2 N2\n1.0\n3.647381 0.000000 -0.000004\n-1.823693 3.158726 -0.000000\n0.000000 0.000000 6.598153\nBa Zn N\n1 2 2\ndirect\n-0.000000 -0.000000 0.500000 Ba\n0.666667 0.333333 0.121301 Zn\n0.333334 0.666668 0.878699 Zn\n0.666667 0.333333 0.791466 N\n0.333334 0.666668 0.208534 N\n",
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{
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"structure_string": "Tb2 Ni4 B4\n1.0\n2.636756 4.210018 -0.010400\n-2.636756 4.210018 -0.010400\n0.000000 4.138221 5.491183\nTb Ni B\n2 4 4\ndirect\n0.121287 0.878714 0.250000 Tb\n0.878714 0.121287 0.750000 Tb\n0.467812 0.277922 0.198781 Ni\n0.722078 0.532189 0.301219 Ni\n0.532189 0.722079 0.801219 Ni\n0.277922 0.467812 0.698780 Ni\n0.153712 0.504242 0.023279 B\n0.495759 0.846288 0.476721 B\n0.846288 0.495759 0.976721 B\n0.504242 0.153712 0.523278 B\n",
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{
"id": "jvasp-43776",
"created_at": "2022-09-04T14:35:54.775986Z",
"updated_at": "2022-09-04T14:35:54.776010Z",
"structure_string": "Ge4 N4 O2\n1.0\n-4.368554 2.213863 2.213863\n-2.190726 -4.569973 2.343084\n2.190726 -2.343084 4.569973\nGe N O\n4 4 2\ndirect\n0.493263 0.833432 0.821712 Ge\n0.497300 0.498688 0.502677 Ge\n0.993263 0.344954 0.333233 Ge\n0.997299 0.663989 0.667978 Ge\n0.636373 0.736886 0.588565 N\n0.628203 0.503150 0.211535 N\n0.136374 0.578101 0.429779 N\n0.128204 0.955131 0.663514 N\n0.119858 0.353981 0.051649 O\n0.619858 0.115016 0.812686 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"chemical_system": "Ge-N-O",
"density": 4.680691878708922,
"density_atomic": 0.07445551377948625,
"volume": 134.30838755094547,
"volume_molar": 8.088240150804253,
"formula_full": "Ge4 N4 O2",
"formula_reduced": "Ge2N2O",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.94694438,
"spacegroup": 9
},
{
"id": "jvasp-3102",
"created_at": "2022-09-04T14:35:54.895928Z",
"updated_at": "2022-09-04T14:35:54.895946Z",
"structure_string": "K2 C1 N2\n1.0\n3.932310 0.005444 0.929309\n-0.157169 3.929171 0.929309\n-0.017140 -0.017863 5.770450\nK C N\n2 1 2\ndirect\n0.675871 0.675871 0.710972 K\n0.324129 0.324129 0.289029 K\n0.000000 0.000000 0.000000 C\n0.839492 0.839491 0.203629 N\n0.160508 0.160508 0.796372 N\n",
"nsites": 5,
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"elements": [
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"C",
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],
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"density_atomic": 0.05599548074106469,
"volume": 89.2929203183573,
"volume_molar": 10.754690700572235,
"formula_full": "K2 C1 N2",
"formula_reduced": "K2CN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-15308",
"created_at": "2022-09-04T14:35:59.559309Z",
"updated_at": "2022-09-04T14:35:59.559326Z",
"structure_string": "Ca1 Ni2 P2\n1.0\n3.661291 0.000000 -1.412722\n-0.545103 3.620485 -1.412722\n0.001165 0.001353 5.453785\nCa Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.749999 0.500000 Ni\n0.749999 0.249999 0.500000 Ni\n0.623895 0.623894 0.247790 P\n0.376104 0.376104 0.752210 P\n",
"nsites": 5,
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"elements": [
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"density": 5.0387987518656665,
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"volume": 72.30745930477877,
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"formula_full": "Ca1 Ni2 P2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-92302",
"created_at": "2022-09-04T14:35:59.570155Z",
"updated_at": "2022-09-04T14:35:59.570181Z",
"structure_string": "Zr2 H2 Pd1\n1.0\n3.227349 -0.000000 -0.000000\n-0.000000 3.227349 -0.000000\n-1.613674 -1.613674 6.267277\nZr H Pd\n2 2 1\ndirect\n0.642350 0.642350 0.284700 Zr\n0.357651 0.357651 0.715301 Zr\n0.250001 0.750001 0.500000 H\n0.750001 0.250001 0.500000 H\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 5,
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"elements": [
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"H",
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],
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"density": 7.399425439215242,
"density_atomic": 0.0765947936913488,
"volume": 65.27858825690313,
"volume_molar": 7.862336941943075,
"formula_full": "Zr2 H2 Pd1",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 3.17099094,
"spacegroup": 139
},
{
"id": "jvasp-71905",
"created_at": "2022-09-04T14:35:59.492988Z",
"updated_at": "2022-09-04T14:35:59.493009Z",
"structure_string": "K2 Be2 Se1\n1.0\n-1.626994 1.626994 10.627729\n1.626994 -1.626994 10.627729\n1.626994 1.626994 -10.627729\nK Be Se\n2 2 1\ndirect\n0.603506 0.603506 0.000000 K\n0.396494 0.396494 0.000000 K\n0.749999 0.250000 0.499999 Be\n0.250000 0.749999 0.499999 Be\n0.000000 0.000000 0.000000 Se\n",
"nsites": 5,
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"elements": [
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"Be",
"Se"
],
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"density": 2.5850184293230165,
"density_atomic": 0.04443218172368619,
"volume": 112.53104857857043,
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"formula_full": "K2 Be2 Se1",
"formula_reduced": "K2Be2Se",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-92381",
"created_at": "2022-09-04T14:35:59.510871Z",
"updated_at": "2022-09-04T14:35:59.510898Z",
"structure_string": "Ho1 Ge2 Ru2\n1.0\n3.961236 0.000000 -1.558844\n-0.613444 3.913448 -1.558844\n-0.020273 -0.023698 5.760925\nHo Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.629205 0.629204 0.258408 Ge\n0.370798 0.370796 0.741595 Ge\n0.750001 0.250000 0.500001 Ru\n0.250001 0.750000 0.500002 Ru\n",
"nsites": 5,
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"elements": [
"Ho",
"Ge",
"Ru"
],
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"density": 9.557827464475457,
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"volume": 89.01371418423096,
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"formula_full": "Ho1 Ge2 Ru2",
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"spacegroup": 139
},
{
"id": "jvasp-15194",
"created_at": "2022-09-04T14:35:54.537337Z",
"updated_at": "2022-09-04T14:35:54.537364Z",
"structure_string": "Sr1 P2 Pd2\n1.0\n3.979022 -0.000000 -1.591382\n-0.636462 3.927790 -1.591382\n0.001562 0.001835 5.774083\nSr P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.614678 0.614679 0.229358 P\n0.385321 0.385322 0.770642 P\n0.250000 0.750001 0.500000 Pd\n0.750000 0.250001 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.666944551782819,
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"volume": 90.26501524912949,
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"formula_full": "Sr1 P2 Pd2",
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"spacegroup": 139
},
{
"id": "jvasp-71871",
"created_at": "2022-09-04T14:35:54.446392Z",
"updated_at": "2022-09-04T14:35:54.446416Z",
"structure_string": "Be2 Cu1 Pt2\n1.0\n-1.556218 1.556218 6.451593\n1.556218 -1.556218 6.451593\n1.556218 1.556218 -6.451593\nBe Cu Pt\n2 1 2\ndirect\n0.750001 0.250000 0.500001 Be\n0.250000 0.750001 0.500001 Be\n0.000000 0.000000 0.000000 Cu\n0.618943 0.618943 0.000000 Pt\n0.381057 0.381057 0.000000 Pt\n",
"nsites": 5,
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"formula_full": "Be2 Cu1 Pt2",
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},
{
"id": "jvasp-92804",
"created_at": "2022-09-04T14:35:54.565909Z",
"updated_at": "2022-09-04T14:35:54.565924Z",
"structure_string": "Ba1 Ni2 As2\n1.0\n3.938529 0.000000 -1.319382\n-0.441986 3.913649 -1.319382\n0.015136 0.016941 6.583383\nBa Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.347240 0.347239 0.694479 As\n0.652760 0.652761 0.305521 As\n",
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"formula_full": "Ba1 Ni2 As2",
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},
{
"id": "jvasp-92357",
"created_at": "2022-09-04T14:35:54.290751Z",
"updated_at": "2022-09-04T14:35:54.290772Z",
"structure_string": "Th2 Bi1 N2\n1.0\n3.935264 0.000000 -1.127996\n-0.323326 3.921959 -1.127996\n0.046461 0.050448 7.590605\nTh Bi N\n2 1 2\ndirect\n0.331951 0.331952 0.663903 Th\n0.668047 0.668049 0.336097 Th\n0.000000 0.000000 0.000000 Bi\n0.749999 0.250000 0.500000 N\n0.249999 0.750000 0.500000 N\n",
"nsites": 5,
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}
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}