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{
"id": "jvasp-10229",
"created_at": "2022-09-04T14:37:09.833359Z",
"updated_at": "2022-09-04T14:37:09.833385Z",
"structure_string": "Na4 Zn2 S4\n1.0\n5.357650 -0.000000 -2.477066\n-1.345240 5.557925 -2.909623\n0.016884 0.001447 7.069088\nNa Zn S\n4 2 4\ndirect\n0.141681 0.490033 0.283362 Na\n0.858318 0.509967 0.716637 Na\n0.358318 0.206671 0.716638 Na\n0.641681 0.793329 0.283362 Na\n0.250000 0.000000 -0.000000 Zn\n0.750000 0.000000 -0.000000 Zn\n0.612663 0.328634 0.225327 S\n0.387336 0.671366 0.774672 S\n0.887336 0.103307 0.774672 S\n0.112663 0.896693 0.225327 S\n",
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{
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"structure_string": "Ca1 H2 O2\n1.0\n3.589602 0.000168 -0.003294\n-1.794656 3.108434 0.000000\n0.011764 0.006792 4.823717\nCa H O\n1 2 2\ndirect\n-0.000002 0.939760 -0.000000 Ca\n0.334028 0.606713 0.557371 H\n0.665969 0.272684 0.442630 H\n0.333902 0.606668 0.759787 O\n0.666095 0.272765 0.240214 O\n",
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{
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"created_at": "2022-09-04T14:37:06.163550Z",
"updated_at": "2022-09-04T14:37:06.163578Z",
"structure_string": "Nd1 P2 Ru2\n1.0\n3.815160 -0.000000 -1.446577\n-0.548493 3.775527 -1.446577\n0.022419 0.025912 5.813413\nNd P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.367582 0.367582 0.735163 P\n0.632418 0.632418 0.264835 P\n0.750000 0.250000 0.499999 Ru\n0.250001 0.750000 0.500000 Ru\n",
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"elements": [
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"volume": 84.02380295558413,
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{
"id": "jvasp-50452",
"created_at": "2022-09-04T14:37:16.136776Z",
"updated_at": "2022-09-04T14:37:16.136802Z",
"structure_string": "Rb8 Mg4 O8\n1.0\n5.533071 0.000000 0.000000\n-0.000000 6.289143 0.000000\n0.000000 0.000000 10.985222\nRb Mg O\n8 4 8\ndirect\n0.499850 0.637175 0.155026 Rb\n0.999849 0.362824 0.155026 Rb\n0.999849 0.862824 0.344974 Rb\n0.499850 0.137175 0.344974 Rb\n0.500150 0.862824 0.655026 Rb\n0.000150 0.137175 0.655026 Rb\n0.000150 0.637175 0.844974 Rb\n0.500150 0.362824 0.844974 Rb\n0.750000 0.499964 0.500000 Mg\n0.250000 0.500035 0.500000 Mg\n0.250000 0.000035 0.000000 Mg\n0.750000 0.999964 0.000000 Mg\n0.000030 0.829299 0.091178 O\n0.500030 0.170700 0.091178 O\n0.500030 0.670700 0.408822 O\n0.000030 0.329299 0.408822 O\n-0.000030 0.670700 0.591178 O\n0.499970 0.329299 0.591178 O\n0.499970 0.829299 0.908822 O\n-0.000030 0.170700 0.908822 O\n",
"nsites": 20,
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"elements": [
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"Mg",
"O"
],
"chemical_system": "Mg-O-Rb",
"density": 3.948445719078847,
"density_atomic": 0.052319483134811655,
"volume": 382.2667733254548,
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"formula_full": "Rb8 Mg4 O8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 72
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{
"id": "jvasp-7751",
"created_at": "2022-09-04T14:37:10.175112Z",
"updated_at": "2022-09-04T14:37:10.175124Z",
"structure_string": "Tb2 S1 O2\n1.0\n1.910425 -3.308954 0.000000\n1.910425 3.308954 0.000000\n0.000000 -0.000000 6.628239\nTb S O\n2 1 2\ndirect\n0.666668 0.333334 0.281614 Tb\n0.333334 0.666668 0.718387 Tb\n0.000000 0.000000 0.000000 S\n0.666668 0.333334 0.629477 O\n0.333334 0.666668 0.370523 O\n",
"nsites": 5,
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"elements": [
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"O"
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"density": 7.567742858933023,
"density_atomic": 0.0596652035308019,
"volume": 83.80093763392212,
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"formula_full": "Tb2 S1 O2",
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"spacegroup": 164
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{
"id": "jvasp-12442",
"created_at": "2022-09-04T14:37:15.840407Z",
"updated_at": "2022-09-04T14:37:15.840433Z",
"structure_string": "Tb4 Co2 Ge4\n1.0\n4.058838 -0.000000 0.947627\n2.444696 6.554751 -1.304884\n0.073077 -3.504586 8.853138\nTb Co Ge\n4 2 4\ndirect\n0.053397 0.309294 0.583912 Tb\n0.122439 0.745175 0.009948 Tb\n0.877563 0.254825 0.990053 Tb\n0.946605 0.690705 0.416089 Tb\n0.642850 0.888793 0.825509 Co\n0.357152 0.111206 0.174492 Co\n0.686392 0.300482 0.326736 Ge\n0.529201 0.193846 0.747753 Ge\n0.470801 0.806154 0.252248 Ge\n0.313610 0.699518 0.673265 Ge\n",
"nsites": 10,
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"elements": [
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"density": 8.319625523030517,
"density_atomic": 0.047984505792621944,
"volume": 208.40060421207028,
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"formula_full": "Tb4 Co2 Ge4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
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{
"id": "jvasp-29339",
"created_at": "2022-09-04T14:37:05.740678Z",
"updated_at": "2022-09-04T14:37:05.740699Z",
"structure_string": "Nb2 Se4 Br4\n1.0\n6.233294 0.000503 2.500822\n2.587680 5.731136 2.561664\n0.033479 0.011220 7.430995\nNb Se Br\n2 4 4\ndirect\n0.875270 0.251966 0.999500 Nb\n0.124730 0.748034 0.000498 Nb\n0.741148 0.039071 0.863814 Se\n0.258852 0.960929 0.136184 Se\n0.081364 0.092074 0.669820 Se\n0.918636 0.907926 0.330179 Se\n0.582707 0.649534 0.769239 Br\n0.417293 0.350466 0.230760 Br\n0.828399 0.521721 0.229963 Br\n0.171600 0.478279 0.770036 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 5.1487911492424825,
"density_atomic": 0.037754687095726935,
"volume": 264.8677758776021,
"volume_molar": 15.950710291230525,
"formula_full": "Nb2 Se4 Br4",
"formula_reduced": "Nb(SeBr)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.5720768686666664,
"spacegroup": 2
},
{
"id": "jvasp-8334",
"created_at": "2022-09-04T14:37:06.124322Z",
"updated_at": "2022-09-04T14:37:06.124340Z",
"structure_string": "Ca1 Co2 N2\n1.0\n3.456335 0.000000 0.000000\n0.000000 3.456324 0.000000\n0.000000 0.000000 5.987940\nCa Co N\n1 2 2\ndirect\n0.000000 0.000000 0.250011 Ca\n0.499999 0.499999 0.948686 Co\n0.499999 0.499999 0.551307 Co\n0.499999 0.000000 0.534475 N\n0.000000 0.499999 0.965523 N\n",
"nsites": 5,
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"elements": [
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"Co",
"N"
],
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"volume": 71.53321033907278,
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"formula_full": "Ca1 Co2 N2",
"formula_reduced": "Ca(CoN)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 115
},
{
"id": "jvasp-7888",
"created_at": "2022-09-04T14:36:59.236303Z",
"updated_at": "2022-09-04T14:36:59.236324Z",
"structure_string": "Li2 Mn1 O2\n1.0\n1.590790 -2.755329 0.000000\n1.590790 2.755329 -0.000000\n0.000000 0.000000 5.247388\nLi Mn O\n2 1 2\ndirect\n0.666667 0.333333 0.368755 Li\n0.333333 0.666667 0.631246 Li\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.247970 O\n0.666667 0.333333 0.752030 O\n",
"nsites": 5,
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],
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"volume": 46.00017553439579,
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"formula_full": "Li2 Mn1 O2",
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},
{
"id": "jvasp-59618",
"created_at": "2022-09-04T14:37:10.628981Z",
"updated_at": "2022-09-04T14:37:10.629002Z",
"structure_string": "Pu4 Sn2 Pt4\n1.0\n7.715726 0.000000 -0.000000\n-0.000000 7.715726 -0.000000\n0.000000 0.000000 3.790227\nPu Sn Pt\n4 2 4\ndirect\n0.327169 0.827169 0.500000 Pu\n0.827169 0.672831 0.500000 Pu\n0.172831 0.327169 0.500000 Pu\n0.672831 0.172831 0.500000 Pu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.130061 0.630061 0.000000 Pt\n0.630061 0.869939 0.000000 Pt\n0.869939 0.369939 0.000000 Pt\n0.369939 0.130061 0.000000 Pt\n",
"nsites": 10,
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"elements": [
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],
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"density": 14.672438254131007,
"density_atomic": 0.044318105369624335,
"volume": 225.64141487090754,
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"formula_full": "Pu4 Sn2 Pt4",
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{
"id": "jvasp-56909",
"created_at": "2022-09-04T14:37:07.036206Z",
"updated_at": "2022-09-04T14:37:07.036238Z",
"structure_string": "Sm1 Ni2 As2\n1.0\n3.815971 0.000000 -1.441724\n-0.544702 3.776895 -1.441724\n0.006712 0.007749 5.788704\nSm Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.749999 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.369107 0.369107 0.738214 As\n0.630892 0.630892 0.261786 As\n",
"nsites": 5,
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{
"id": "jvasp-56916",
"created_at": "2022-09-04T14:37:09.393504Z",
"updated_at": "2022-09-04T14:37:09.393532Z",
"structure_string": "Tm1 Cu2 Ge2\n1.0\n3.914933 -0.000000 -1.411244\n-0.508722 3.881739 -1.411244\n-0.130405 -0.148610 5.774072\nTm Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.382923 0.382922 0.765846 Cu\n0.617078 0.617078 0.234155 Cu\n0.250001 0.750000 0.500001 Ge\n0.750000 0.250000 0.500001 Ge\n",
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}
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}