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{
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{
"id": "jvasp-43093",
"created_at": "2022-09-04T14:36:05.742918Z",
"updated_at": "2022-09-04T14:36:05.742948Z",
"structure_string": "Li1 Sb1 Te3 O12\n1.0\n5.046461 0.000560 0.001476\n0.002956 5.339136 0.045252\n0.002725 0.488084 7.338365\nLi Sb Te O\n1 1 3 12\ndirect\n0.000917 0.420811 0.212657 Li\n0.997457 0.002746 0.997869 Sb\n0.497831 0.510071 0.997226 Te\n0.001096 0.001956 0.507453 Te\n0.502331 0.507766 0.505883 Te\n0.308619 0.207264 0.076851 O\n0.184886 0.325652 0.436339 O\n0.823508 0.339864 0.949564 O\n0.356951 0.503959 0.750584 O\n0.638695 0.517366 0.254953 O\n0.819776 0.685629 0.574948 O\n0.143146 0.005263 0.747715 O\n0.665642 0.828961 0.935959 O\n0.872804 0.029992 0.259671 O\n0.685138 0.191890 0.577344 O\n0.184204 0.685367 0.075737 O\n0.317011 0.821043 0.432045 O\n",
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{
"id": "jvasp-91444",
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"updated_at": "2022-09-04T14:35:58.581084Z",
"structure_string": "Zn4 Ga12 N12 O4\n1.0\n6.458251 -0.000233 -0.001605\n-3.229324 5.593434 0.005504\n-0.002600 0.008822 10.512830\nZn Ga N O\n4 12 12 4\ndirect\n0.837609 0.660923 0.746428 Zn\n0.659985 0.322276 0.996123 Zn\n0.666166 0.832387 0.495103 Zn\n0.322893 0.161752 0.243261 Zn\n0.175034 0.839953 0.001843 Ga\n0.841633 0.165722 0.252014 Ga\n0.330332 0.664168 0.250392 Ga\n0.678315 0.337914 0.502186 Ga\n0.840736 0.675149 0.252157 Ga\n0.162178 0.820922 0.501990 Ga\n0.664305 0.840190 0.000631 Ga\n0.165424 0.331356 0.000334 Ga\n0.332705 0.164690 0.750203 Ga\n0.325292 0.664857 0.750518 Ga\n0.835041 0.173807 0.752214 Ga\n0.161307 0.340154 0.500307 Ga\n0.163350 0.339120 0.185798 N\n0.666270 0.832962 0.187443 N\n0.333292 0.666243 0.936686 N\n0.323111 0.162765 0.936311 N\n0.166998 0.333193 0.686587 N\n0.163058 0.823692 0.185791 N\n0.327444 0.663360 0.436152 N\n0.836708 0.172737 0.436282 N\n0.838562 0.163045 0.936149 N\n0.175520 0.838553 0.685949 N\n0.660162 0.322881 0.686560 N\n0.836947 0.662635 0.436842 N\n0.677885 0.339322 0.195254 O\n0.333578 0.167329 0.445823 O\n0.660618 0.837888 0.697120 O\n0.837541 0.678051 0.945531 O\n",
"nsites": 32,
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],
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"volume": 379.75517456795853,
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"formula_full": "Zn4 Ga12 N12 O4",
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"formula_anonymous": "ABC3D3",
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"spacegroup": 1
},
{
"id": "jvasp-87110",
"created_at": "2022-09-04T14:36:05.303875Z",
"updated_at": "2022-09-04T14:36:05.303887Z",
"structure_string": "Rb6 C2 O6 F2\n1.0\n6.535194 -0.078208 3.081263\n1.921888 6.246698 3.081263\n-0.107224 -0.078208 7.224365\nRb C O F\n6 2 6 2\ndirect\n0.250000 0.820612 0.679388 Rb\n0.820612 0.679388 0.250000 Rb\n0.679388 0.250000 0.820612 Rb\n0.750000 0.179388 0.320612 Rb\n0.179388 0.320612 0.750000 Rb\n0.320612 0.750000 0.179388 Rb\n0.750000 0.750000 0.750000 C\n0.250000 0.250000 0.250000 C\n0.250000 0.417026 0.082973 O\n0.417026 0.082973 0.250000 O\n0.082974 0.250000 0.417026 O\n0.750000 0.582973 0.917027 O\n0.917026 0.750000 0.582974 O\n0.582974 0.917026 0.750000 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 16,
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"density_atomic": 0.05347410173129188,
"volume": 299.2102622013218,
"volume_molar": 11.261789473830422,
"formula_full": "Rb6 C2 O6 F2",
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"spacegroup": 167
},
{
"id": "jvasp-63064",
"created_at": "2022-09-04T14:35:47.541495Z",
"updated_at": "2022-09-04T14:35:47.541526Z",
"structure_string": "Sr12 Ta4 As12 O4\n1.0\n6.417250 0.000000 0.000000\n-0.000000 10.732969 0.000000\n0.000000 0.000000 12.978789\nSr Ta As O\n12 4 12 4\ndirect\n0.730917 0.750000 0.628145 Sr\n0.769083 0.250000 0.128145 Sr\n0.269083 0.250000 0.371855 Sr\n0.230917 0.750000 0.871855 Sr\n0.753149 0.956642 0.371690 Sr\n0.746851 0.043358 0.871690 Sr\n0.246851 0.456642 0.628310 Sr\n0.253149 0.543358 0.128310 Sr\n0.246851 0.043358 0.628310 Sr\n0.253149 0.956642 0.128310 Sr\n0.753149 0.543358 0.371690 Sr\n0.746851 0.456642 0.871690 Sr\n0.841154 0.250000 0.549137 Ta\n0.658846 0.750000 0.049137 Ta\n0.158846 0.750000 0.450863 Ta\n0.341154 0.250000 0.950863 Ta\n0.236942 0.452586 0.876115 As\n0.263058 0.547414 0.376115 As\n0.763058 0.952586 0.123885 As\n0.736942 0.047414 0.623885 As\n0.763058 0.547414 0.123885 As\n0.736942 0.452586 0.623885 As\n0.263058 0.952586 0.376115 As\n0.735719 0.750000 0.863660 As\n0.764281 0.250000 0.363660 As\n0.264281 0.250000 0.136340 As\n0.235719 0.750000 0.636340 As\n0.236942 0.047414 0.876115 As\n0.136783 0.250000 0.555110 O\n0.863217 0.750000 0.444890 O\n0.636783 0.250000 0.944890 O\n0.363217 0.750000 0.055110 O\n",
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"formula_full": "Sr12 Ta4 As12 O4",
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"spacegroup": 62
},
{
"id": "jvasp-48462",
"created_at": "2022-09-04T14:35:45.161727Z",
"updated_at": "2022-09-04T14:35:45.161752Z",
"structure_string": "Li3 Co1 O1 F3\n1.0\n2.851157 0.000000 -0.000000\n0.000000 2.851157 0.000000\n-0.000000 0.000000 8.481819\nLi Co O F\n3 1 1 3\ndirect\n0.000000 0.000000 0.241789 Li\n0.000000 0.000000 0.758211 Li\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Co\n0.000000 0.000000 0.500000 O\n0.500001 0.500001 0.234784 F\n0.500001 0.500001 0.765216 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.678759006804526,
"density_atomic": 0.11602690867266623,
"volume": 68.94952292980163,
"volume_molar": 5.190296655226413,
"formula_full": "Li3 Co1 O1 F3",
"formula_reduced": "Li3CoOF3",
"formula_anonymous": "ABC3D3",
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"spacegroup": 123
},
{
"id": "jvasp-34704",
"created_at": "2022-09-04T14:38:13.686517Z",
"updated_at": "2022-09-04T14:38:13.686533Z",
"structure_string": "Cu3 Te1 S3 Cl1\n1.0\n5.455532 -0.033757 0.507699\n0.459522 5.436250 0.507699\n-0.036960 -0.033757 5.478981\nCu Te S Cl\n3 1 3 1\ndirect\n0.770174 0.770174 0.195733 Cu\n0.770174 0.195731 0.770175 Cu\n0.195732 0.770174 0.770175 Cu\n0.254971 0.254971 0.254971 Te\n0.470552 0.971687 0.971688 S\n0.971687 0.470551 0.971688 S\n0.971687 0.971687 0.470553 S\n0.567689 0.567689 0.567690 Cl\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.589713096487862,
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"volume": 162.7668795001734,
"volume_molar": 12.252563242700033,
"formula_full": "Cu3 Te1 S3 Cl1",
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"formula_anonymous": "ABC3D3",
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"spacegroup": 160
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{
"id": "jvasp-110199",
"created_at": "2022-09-04T14:38:18.977533Z",
"updated_at": "2022-09-04T14:38:18.977557Z",
"structure_string": "Nb3 Sn1 Ge1 Mo3\n1.0\n5.143372 -0.002414 0.007274\n0.007260 5.143367 0.007274\n-0.002418 -0.002414 5.143376\nNb Sn Ge Mo\n3 1 1 3\ndirect\n0.255574 0.998301 0.500579 Nb\n0.998300 0.500581 0.255573 Nb\n0.500580 0.255576 0.998300 Nb\n0.998809 0.998812 0.998809 Sn\n0.499938 0.499940 0.499938 Ge\n0.747484 0.998724 0.500590 Mo\n0.998722 0.500592 0.747484 Mo\n0.500590 0.747486 0.998722 Mo\n",
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},
{
"id": "jvasp-108831",
"created_at": "2022-09-04T14:38:27.659352Z",
"updated_at": "2022-09-04T14:38:27.659369Z",
"structure_string": "Li1 Ni3 O3 F1\n1.0\n2.877544 -0.000000 0.000000\n0.000000 2.877544 0.000000\n-0.000000 -0.000000 8.661831\nLi Ni O F\n1 3 3 1\ndirect\n0.000000 0.000000 0.500000 Li\n0.499999 0.499999 0.755465 Ni\n0.000000 0.000000 0.000000 Ni\n0.499999 0.499999 0.244535 Ni\n0.000000 0.000000 0.752109 O\n0.499999 0.499999 -0.000000 O\n0.000000 0.000000 0.247891 O\n0.499999 0.499999 0.500000 F\n",
"nsites": 8,
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],
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"volume": 71.72220818205886,
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"formula_full": "Li1 Ni3 O3 F1",
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"formula_anonymous": "ABC3D3",
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},
{
"id": "jvasp-31882",
"created_at": "2022-09-04T14:36:54.215205Z",
"updated_at": "2022-09-04T14:36:54.215233Z",
"structure_string": "Fe2 N6 Cl2 O6\n1.0\n7.125111 -0.000000 -0.000000\n-3.562555 6.170527 -0.000000\n0.000000 0.000000 5.978822\nFe N Cl O\n2 6 2 6\ndirect\n0.333333 0.666667 0.788708 Fe\n0.666667 0.333333 0.288708 Fe\n0.793199 0.206801 0.183933 N\n0.586398 0.793200 0.683933 N\n0.206800 0.793200 0.683933 N\n0.413602 0.206801 0.183933 N\n0.793199 0.586398 0.183933 N\n0.206800 0.413602 0.683933 N\n0.333333 0.666667 0.164673 Cl\n0.666667 0.333333 0.664673 Cl\n0.864829 0.135171 0.056662 O\n0.135171 0.270341 0.556662 O\n0.135171 0.864829 0.556662 O\n0.270341 0.135171 0.056662 O\n0.729658 0.864829 0.556662 O\n0.864828 0.729659 0.056662 O\n",
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"formula_full": "Fe2 N6 Cl2 O6",
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},
{
"id": "jvasp-91584",
"created_at": "2022-09-04T14:36:15.931072Z",
"updated_at": "2022-09-04T14:36:15.931101Z",
"structure_string": "Ga1 Si3 C3 N1\n1.0\n0.000000 -3.114638 0.000000\n-5.115212 0.000000 -0.021115\n0.001534 0.000000 -5.404853\nGa Si C N\n1 3 3 1\ndirect\n0.500000 0.509001 0.837281 Ga\n0.000000 0.008151 0.662689 Si\n0.000000 0.497601 0.334809 Si\n0.500000 0.001371 0.168873 Si\n0.500000 0.903937 0.830467 C\n0.500000 0.370617 0.184721 C\n0.000000 0.871649 0.335422 C\n0.000000 0.365774 0.645734 N\n",
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},
{
"id": "jvasp-29404",
"created_at": "2022-09-04T14:37:59.073569Z",
"updated_at": "2022-09-04T14:37:59.073588Z",
"structure_string": "Hg12 Sb4 As4 S12\n1.0\n4.436076 0.000000 0.000000\n0.000000 11.767501 -0.378967\n0.000000 0.001477 15.988525\nHg Sb As S\n12 4 4 12\ndirect\n0.265896 0.629885 0.574056 Hg\n0.137519 0.118580 0.818712 Hg\n0.362481 0.618580 0.318712 Hg\n0.217806 0.108990 0.312816 Hg\n0.765896 0.870115 0.925944 Hg\n0.782195 0.891010 0.687184 Hg\n0.637520 0.381420 0.681288 Hg\n0.234105 0.129885 0.074056 Hg\n0.734105 0.370115 0.425944 Hg\n0.862482 0.881420 0.181288 Hg\n0.282194 0.608990 0.812816 Hg\n0.717806 0.391010 0.187184 Hg\n0.693055 0.357502 0.948698 Sb\n0.806946 0.857502 0.448698 Sb\n0.306946 0.642498 0.051302 Sb\n0.193055 0.142499 0.551302 Sb\n0.648355 0.597974 0.691212 As\n0.851647 0.097974 0.191212 As\n0.351646 0.402026 0.308788 As\n0.148354 0.902026 0.808788 As\n0.063899 0.327303 0.832559 S\n0.926366 0.617568 0.930229 S\n0.073635 0.382433 0.069771 S\n0.936102 0.672697 0.167441 S\n0.426366 0.882433 0.569772 S\n0.879818 0.645935 0.463680 S\n0.436102 0.827303 0.332559 S\n0.573635 0.117568 0.430229 S\n0.379817 0.854065 0.036320 S\n0.563899 0.172697 0.667442 S\n0.120183 0.354065 0.536320 S\n0.620184 0.145935 0.963680 S\n",
"nsites": 32,
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],
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"density": 7.119798297603864,
"density_atomic": 0.03834043748295339,
"volume": 834.6279307383379,
"volume_molar": 15.707021503543128,
"formula_full": "Hg12 Sb4 As4 S12",
"formula_reduced": "Hg3SbAsS3",
"formula_anonymous": "ABC3D3",
"energy_above_hull": 0.6561227062500001,
"spacegroup": 14
},
{
"id": "jvasp-11775",
"created_at": "2022-09-04T14:37:14.772978Z",
"updated_at": "2022-09-04T14:37:14.773001Z",
"structure_string": "Na6 Mo2 N2 O6\n1.0\n5.594748 0.000000 0.000000\n0.000000 6.232900 0.000000\n0.000000 0.000000 7.305622\nNa Mo N O\n6 2 2 6\ndirect\n0.514520 0.830530 0.000000 Na\n0.512180 0.329049 0.743889 Na\n0.512180 0.329049 0.256110 Na\n0.012180 0.670951 0.243890 Na\n0.014520 0.169470 0.500000 Na\n0.012180 0.670951 0.756110 Na\n0.502989 0.828184 0.500000 Mo\n0.002988 0.171816 0.000000 Mo\n0.692535 0.174692 0.000000 N\n0.192534 0.825308 0.500000 N\n0.602072 0.687145 0.290926 O\n0.102072 0.312855 0.209074 O\n0.102072 0.312855 0.790926 O\n0.602072 0.687145 0.709074 O\n0.100555 0.889145 0.000000 O\n0.600555 0.110855 0.500000 O\n",
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"elements": [
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],
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"density": 2.9581003031059034,
"density_atomic": 0.06280469286866171,
"volume": 254.7580327071973,
"volume_molar": 9.588679579396413,
"formula_full": "Na6 Mo2 N2 O6",
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"formula_anonymous": "ABC3D3",
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"spacegroup": 31
}
]
}