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{
"id": "jvasp-110394",
"created_at": "2022-09-04T14:38:38.524600Z",
"updated_at": "2022-09-04T14:38:38.524624Z",
"structure_string": "Zn2 O4 F4\n1.0\n3.064768 -0.127114 -0.863367\n-1.196180 6.433440 -4.362855\n-0.549210 -3.052721 9.479222\nZn O F\n2 4 4\ndirect\n0.500016 0.250002 0.250001 Zn\n0.499985 0.749999 0.749999 Zn\n0.458901 0.843724 0.272507 O\n0.541124 0.656278 0.227495 O\n0.541100 0.156277 0.727494 O\n0.458877 0.343724 0.772506 O\n0.161094 0.296949 0.419941 F\n0.838909 0.203052 0.080058 F\n0.838907 0.703052 0.580059 F\n0.161092 0.796950 0.919942 F\n",
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{
"id": "jvasp-55256",
"created_at": "2022-09-04T14:38:35.692485Z",
"updated_at": "2022-09-04T14:38:35.692513Z",
"structure_string": "Ba4 Ag8 Te8\n1.0\n4.658548 0.000000 0.000000\n0.000000 10.934132 0.000000\n0.000000 0.000000 11.905487\nBa Ag Te\n4 8 8\ndirect\n0.750000 0.741955 0.805207 Ba\n0.250000 0.258045 0.194793 Ba\n0.750000 0.241955 0.694793 Ba\n0.250000 0.758045 0.305207 Ba\n0.250000 0.564112 0.587742 Ag\n0.750000 0.435888 0.412258 Ag\n0.750000 0.935888 0.087742 Ag\n0.250000 0.064112 0.912258 Ag\n0.750000 0.441022 0.953083 Ag\n0.750000 0.941021 0.546917 Ag\n0.250000 0.058978 0.453083 Ag\n0.250000 0.558978 0.046917 Ag\n0.750000 0.025662 0.311477 Te\n0.250000 0.817039 0.016221 Te\n0.750000 0.182961 0.983779 Te\n0.750000 0.682961 0.516222 Te\n0.250000 0.317039 0.483779 Te\n0.750000 0.525662 0.188523 Te\n0.250000 0.474338 0.811477 Te\n0.250000 0.974338 0.688523 Te\n",
"nsites": 20,
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"elements": [
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"Ag",
"Te"
],
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"density": 6.662216192287582,
"density_atomic": 0.03297979435995322,
"volume": 606.4319195478564,
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"formula_full": "Ba4 Ag8 Te8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 62
},
{
"id": "jvasp-4993",
"created_at": "2022-09-04T14:38:35.660561Z",
"updated_at": "2022-09-04T14:38:35.660585Z",
"structure_string": "Ag4 Pb2 O4\n1.0\n5.323629 -0.312682 -3.038513\n-3.396532 5.464443 0.107919\n-0.101062 0.104980 6.433271\nAg Pb O\n4 2 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.250000 0.120922 0.379078 Pb\n0.750001 0.879077 0.620923 Pb\n0.624715 0.136469 0.750075 O\n0.375286 0.863531 0.249926 O\n0.875286 0.749925 0.363532 O\n0.124714 0.250075 0.636469 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "Ag-O-Pb",
"density": 8.409434920781404,
"density_atomic": 0.055659356346251215,
"volume": 179.66431264118495,
"volume_molar": 10.819637802738631,
"formula_full": "Ag4 Pb2 O4",
"formula_reduced": "Ag2PbO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 15
},
{
"id": "jvasp-53330",
"created_at": "2022-09-04T14:38:35.352277Z",
"updated_at": "2022-09-04T14:38:35.352306Z",
"structure_string": "Np1 Fe2 Ge2\n1.0\n3.742941 -0.000000 -1.439619\n-0.553709 3.701758 -1.439619\n-0.009314 -0.010811 5.561328\nNp Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750001 0.500000 Fe\n0.371110 0.371110 0.742221 Ge\n0.628890 0.628891 0.257780 Ge\n",
"nsites": 5,
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"elements": [
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"Fe",
"Ge"
],
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"density": 10.66122991881325,
"density_atomic": 0.0649871725691885,
"volume": 76.93826031093685,
"volume_molar": 9.266660668439663,
"formula_full": "Np1 Fe2 Ge2",
"formula_reduced": "Np(FeGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.2967465800000006,
"spacegroup": 139
},
{
"id": "jvasp-30988",
"created_at": "2022-09-04T14:38:33.268985Z",
"updated_at": "2022-09-04T14:38:33.269000Z",
"structure_string": "Er4 Pd4 Pb2\n1.0\n7.836469 -0.000000 0.000000\n-0.000000 7.836469 0.000000\n-0.000000 0.000000 3.581748\nEr Pd Pb\n4 4 2\ndirect\n0.670145 0.170145 0.500000 Er\n0.170145 0.329855 0.500000 Er\n0.829855 0.670145 0.500000 Er\n0.329855 0.829855 0.500000 Er\n0.373983 0.126017 0.000000 Pd\n0.126017 0.626017 0.000000 Pd\n0.626017 0.873983 0.000000 Pd\n0.873983 0.373983 0.000000 Pd\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 10,
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"elements": [
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"Pb"
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"density_atomic": 0.04546363256431861,
"volume": 219.95602717958656,
"volume_molar": 13.246061566858558,
"formula_full": "Er4 Pd4 Pb2",
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"energy_above_hull": 1.168218444,
"spacegroup": 127
},
{
"id": "jvasp-56723",
"created_at": "2022-09-04T14:38:33.132187Z",
"updated_at": "2022-09-04T14:38:33.132217Z",
"structure_string": "Nd1 Si2 Ir2\n1.0\n3.870514 0.000000 -1.449477\n-0.542817 3.832262 -1.449477\n-0.007130 -0.008212 5.873386\nNd Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.375801 0.375802 0.751604 Si\n0.624197 0.624198 0.248395 Si\n0.249999 0.750000 0.499999 Ir\n0.749999 0.250000 0.499999 Ir\n",
"nsites": 5,
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"elements": [
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"Ir"
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"density": 11.159340839246038,
"density_atomic": 0.05745359157692536,
"volume": 87.02676130012577,
"volume_molar": 10.481748128725561,
"formula_full": "Nd1 Si2 Ir2",
"formula_reduced": "Nd(SiIr)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-55104",
"created_at": "2022-09-04T14:38:33.151886Z",
"updated_at": "2022-09-04T14:38:33.151905Z",
"structure_string": "Yb1 Ni2 Ge2\n1.0\n3.798547 0.000000 -1.444226\n-0.549102 3.758650 -1.444226\n-0.009395 -0.010867 5.692799\nYb Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750001 0.250000 0.500000 Ni\n0.250001 0.750000 0.500000 Ni\n0.370189 0.370187 0.740376 Ge\n0.629814 0.629812 0.259624 Ge\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.914680012077785,
"density_atomic": 0.06160732157685338,
"volume": 81.15918485049934,
"volume_molar": 9.775040702731333,
"formula_full": "Yb1 Ni2 Ge2",
"formula_reduced": "Yb(NiGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.48429548,
"spacegroup": 139
},
{
"id": "jvasp-16716",
"created_at": "2022-09-04T14:38:33.153778Z",
"updated_at": "2022-09-04T14:38:33.153802Z",
"structure_string": "Ba1 B2 Ir2\n1.0\n3.764678 -0.000000 -1.227682\n-0.400354 3.743330 -1.227682\n-0.002998 -0.003336 6.376823\nBa B Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.680610 0.680609 0.361219 B\n0.319391 0.319390 0.638782 B\n0.750000 0.249999 0.500000 Ir\n0.250001 0.750000 0.500000 Ir\n",
"nsites": 5,
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"elements": [
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"B",
"Ir"
],
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"density": 10.044165917474869,
"density_atomic": 0.0556581462731916,
"volume": 89.83410937651563,
"volume_molar": 10.819873034292259,
"formula_full": "Ba1 B2 Ir2",
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"spacegroup": 139
},
{
"id": "jvasp-114341",
"created_at": "2022-09-04T14:38:40.580856Z",
"updated_at": "2022-09-04T14:38:40.580895Z",
"structure_string": "Mg1 Si2 N2\n1.0\n2.993292 0.000000 0.000000\n0.000000 2.993292 -0.000000\n-0.000000 0.000000 6.988732\nMg Si N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.163516 Si\n0.500000 0.500000 0.836484 Si\n0.000000 0.500000 0.697846 N\n0.500000 0.000000 0.302154 N\n",
"nsites": 5,
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"volume": 62.61761998828282,
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"formula_full": "Mg1 Si2 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 115
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{
"id": "jvasp-12897",
"created_at": "2022-09-04T14:38:32.601327Z",
"updated_at": "2022-09-04T14:38:32.601347Z",
"structure_string": "Pd4 Cl4 O2\n1.0\n5.651532 -0.000000 -3.044741\n-1.640342 5.408243 -3.044741\n-0.048137 -0.064902 6.678100\nPd Cl O\n4 4 2\ndirect\n0.000000 0.500000 -0.000000 Pd\n-0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.573526 0.823526 0.147054 Cl\n0.823526 0.573526 0.647054 Cl\n0.176473 0.426473 0.352946 Cl\n0.426473 0.176474 0.852946 Cl\n0.874999 0.125000 0.750000 O\n0.125000 0.875000 0.250000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.930999178917447,
"density_atomic": 0.04953398976789521,
"volume": 201.88157761685827,
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"formula_full": "Pd4 Cl4 O2",
"formula_reduced": "Pd2Cl2O",
"formula_anonymous": "AB2C2",
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"spacegroup": 141
},
{
"id": "jvasp-114389",
"created_at": "2022-09-04T14:38:40.477074Z",
"updated_at": "2022-09-04T14:38:40.477106Z",
"structure_string": "Zr2 S1 O2\n1.0\n3.651997 -0.000000 -0.000000\n-1.825998 3.162722 0.000000\n-0.000000 0.000000 6.139950\nZr S O\n2 1 2\ndirect\n0.666668 0.333333 0.270281 Zr\n0.333334 0.666667 0.729718 Zr\n0.000000 0.000000 0.000000 S\n0.333334 0.666667 0.369063 O\n0.666668 0.333333 0.630936 O\n",
"nsites": 5,
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"elements": [
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],
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"formula_full": "Zr2 S1 O2",
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"spacegroup": 164
},
{
"id": "jvasp-99880",
"created_at": "2022-09-04T14:36:47.131392Z",
"updated_at": "2022-09-04T14:36:47.131419Z",
"structure_string": "Dy4 Ni2 As4\n1.0\n4.099805 -0.000000 -0.000000\n-2.049901 3.550535 -0.000000\n-0.000000 -0.000000 14.203809\nDy Ni As\n4 2 4\ndirect\n0.666666 0.333333 0.619775 Dy\n0.333332 0.666666 0.119775 Dy\n0.666666 0.333333 0.354029 Dy\n0.333332 0.666666 0.854029 Dy\n0.000000 0.000000 0.986620 Ni\n0.000000 0.000000 0.486620 Ni\n0.666666 0.333333 0.986995 As\n0.333332 0.666666 0.486995 As\n0.000000 0.000000 0.736911 As\n0.000000 0.000000 0.236911 As\n",
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}