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{
"id": "mp-1218194",
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"structure_string": "Ta6 O15\n1.0\n3.860306 -0.000114 -0.257566\n0.000837 3.834126 -0.000029\n0.552391 1.910815 21.126215\nTa O\n6 15\ndirect\n0.907684 0.695740 0.597565 Ta\n0.080089 0.292845 0.402498 Ta\n0.975351 0.049140 0.909453 Ta\n0.009915 0.958049 0.090493 Ta\n0.958125 0.616960 0.778274 Ta\n0.030770 0.395630 0.221758 Ta\n0.453916 0.637739 0.781141 O\n0.533012 0.417388 0.219053 O\n0.905840 0.207204 0.577246 O\n0.081650 0.783228 0.422696 O\n0.972548 0.571005 0.883706 O\n0.013810 0.454271 0.116152 O\n0.958303 0.111099 0.803928 O\n0.027658 0.914873 0.196012 O\n0.927788 0.649383 0.687626 O\n0.058971 0.338585 0.312540 O\n0.476865 0.078379 0.907937 O\n0.509529 0.984236 0.091815 O\n0.993872 0.978540 0.999850 O\n0.405426 0.705882 0.582146 O\n0.582876 0.285903 0.418111 O\n",
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"spacegroup": 5
},
{
"id": "mp-1032543",
"created_at": "2022-09-04T14:47:55.721121Z",
"structure_string": "Hf1 Mg6 Zn1 O8\n1.0\n8.907485 0.000000 0.000000\n-0.000000 4.348660 0.000000\n0.000000 0.000000 4.348660\nHf Mg Zn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260875 0.000000 0.500000 Mg\n0.739125 0.000000 0.500000 Mg\n0.260875 0.500000 -0.000000 Mg\n0.739125 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.268160 -0.000000 -0.000000 O\n0.731840 0.000000 0.000000 O\n0.255928 0.500000 0.500000 O\n0.744072 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"density_atomic": 0.09498477003848758,
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"formula_full": "Hf1 Mg6 Zn1 O8",
"formula_reduced": "HfMg6ZnO8",
"formula_anonymous": "ABC6D8",
"energy": -103.40802065,
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"updated_at": "2021-11-28T01:38:17.658000Z",
"spacegroup": 123
},
{
"id": "mp-1191706",
"created_at": "2022-09-04T14:47:55.728408Z",
"structure_string": "Zr16 Ir8\n1.0\n0.000000 6.274506 6.274506\n6.274506 0.000000 6.274506\n6.274506 6.274506 0.000000\nZr Ir\n16 8\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.812815 0.812815 0.187185 Zr\n0.187185 0.187185 0.812815 Zr\n0.812815 0.187185 0.812815 Zr\n0.187185 0.812815 0.187185 Zr\n0.187185 0.812815 0.812815 Zr\n0.812815 0.187185 0.187185 Zr\n0.437185 0.437185 0.062815 Zr\n0.062815 0.062815 0.437185 Zr\n0.437185 0.062815 0.437185 Zr\n0.062815 0.437185 0.062815 Zr\n0.062815 0.437185 0.437185 Zr\n0.437185 0.062815 0.062815 Zr\n0.793460 0.402180 0.402180 Ir\n0.402180 0.793460 0.402180 Ir\n0.402180 0.402180 0.793460 Ir\n0.402180 0.402180 0.402180 Ir\n0.456540 0.847820 0.847820 Ir\n0.847820 0.456540 0.847820 Ir\n0.847820 0.847820 0.456540 Ir\n0.847820 0.847820 0.847820 Ir\n",
"nsites": 24,
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"density": 10.074270241531071,
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"volume": 494.04739358521425,
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"formula_full": "Zr16 Ir8",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:38:21.940000Z",
"spacegroup": 227
},
{
"id": "mp-1191657",
"created_at": "2022-09-04T14:47:55.737930Z",
"structure_string": "Mg2 Cl4 O16\n1.0\n4.323506 0.000000 -2.401240\n-4.331672 0.000000 -5.699755\n0.000000 8.547470 0.000000\nMg Cl O\n2 4 16\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.565134 0.254006 0.166275 Cl\n0.934866 0.245994 0.666275 Cl\n0.434866 0.745994 0.833725 Cl\n0.065134 0.754006 0.333725 Cl\n0.560033 0.292874 0.334200 O\n0.939967 0.207126 0.834200 O\n0.439967 0.707126 0.665800 O\n0.060033 0.792874 0.165800 O\n0.281926 0.209961 0.112759 O\n0.218074 0.290039 0.612759 O\n0.718074 0.790039 0.887241 O\n0.781926 0.709961 0.387241 O\n0.695566 0.082200 0.146688 O\n0.804434 0.417800 0.646688 O\n0.304434 0.917800 0.853312 O\n0.195566 0.582200 0.353312 O\n0.708951 0.410259 0.083746 O\n0.791049 0.089741 0.583746 O\n0.291049 0.589741 0.916254 O\n0.208951 0.910259 0.416254 O\n",
"nsites": 22,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-Mg-O",
"density": 2.4747438894092975,
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"volume": 299.54017997054433,
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"formula_full": "Mg2 Cl4 O16",
"formula_reduced": "Mg(ClO4)2",
"formula_anonymous": "AB2C8",
"energy": -110.04637153,
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"updated_at": "2021-11-28T01:38:19.414000Z",
"spacegroup": 14
},
{
"id": "mp-1009733",
"created_at": "2022-09-04T14:47:55.746228Z",
"structure_string": "Ca2 Si1\n1.0\n0.000000 3.584411 3.584411\n3.584411 0.000000 3.584411\n3.584411 3.584411 0.000000\nCa Si\n2 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Si\n",
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"elements": [
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],
"chemical_system": "Ca-Si",
"density": 1.9514593069609545,
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"volume": 92.10504094871202,
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"formula_full": "Ca2 Si1",
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"spacegroup": 225
},
{
"id": "mp-19235",
"created_at": "2022-09-04T14:47:55.761028Z",
"structure_string": "Sr6 Co5 O15\n1.0\n4.980186 -4.798230 0.000000\n4.980186 4.798230 0.000000\n0.357263 0.000000 6.906347\nSr Co O\n6 5 15\ndirect\n0.500000 0.861183 0.138817 Sr\n0.138817 0.500000 0.861183 Sr\n0.861183 0.138817 0.500000 Sr\n0.000000 0.678052 0.321948 Sr\n0.321948 0.000000 0.678052 Sr\n0.678052 0.321948 0.000000 Sr\n0.705452 0.705452 0.705452 Co\n0.294548 0.294548 0.294548 Co\n0.904939 0.904939 0.904939 Co\n0.095061 0.095061 0.095061 Co\n0.500000 0.500000 0.500000 Co\n0.366288 0.555385 0.265832 O\n0.265832 0.366288 0.555385 O\n0.555385 0.265832 0.366288 O\n0.633712 0.734168 0.444615 O\n0.444615 0.633712 0.734168 O\n0.734168 0.444615 0.633712 O\n0.204824 0.030178 0.340666 O\n0.340666 0.204824 0.030178 O\n0.030178 0.340666 0.204824 O\n0.795176 0.659334 0.969822 O\n0.969822 0.795176 0.659334 O\n0.156766 0.843234 0.000000 O\n0.843234 0.000000 0.156766 O\n0.000000 0.156766 0.843234 O\n0.659334 0.969822 0.795176 O\n",
"nsites": 26,
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"elements": [
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"energy": -176.71132523,
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"spacegroup": 155
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{
"id": "mp-570046",
"created_at": "2022-09-04T14:47:55.768259Z",
"structure_string": "Sr18 Mo6 N24\n1.0\n5.185807 8.989038 0.000000\n-5.185807 8.989038 0.000000\n0.000000 1.377045 9.876916\nSr Mo N\n18 6 24\ndirect\n0.720495 0.649295 0.701663 Sr\n0.683042 0.361036 0.912961 Sr\n0.388500 0.920062 0.900720 Sr\n0.279505 0.350705 0.298337 Sr\n0.350705 0.279505 0.798337 Sr\n0.638964 0.316958 0.587039 Sr\n0.649295 0.720495 0.201663 Sr\n0.611500 0.079938 0.099280 Sr\n0.949939 0.694959 0.954466 Sr\n0.985463 0.014537 0.250000 Sr\n0.316958 0.638964 0.087039 Sr\n0.014537 0.985463 0.750000 Sr\n0.694959 0.949939 0.454466 Sr\n0.361036 0.683042 0.412961 Sr\n0.050061 0.305041 0.045534 Sr\n0.920062 0.388500 0.400720 Sr\n0.079938 0.611500 0.599280 Sr\n0.305041 0.050061 0.545534 Sr\n0.027359 0.323769 0.712154 Mo\n0.323769 0.027359 0.212154 Mo\n0.665715 0.334285 0.250000 Mo\n0.334285 0.665715 0.750000 Mo\n0.972641 0.676231 0.287846 Mo\n0.676231 0.972641 0.787846 Mo\n0.156662 0.648614 0.336695 N\n0.014410 0.516912 0.183461 N\n0.170607 0.727565 0.877712 N\n0.854917 0.665677 0.443356 N\n0.829393 0.272435 0.122288 N\n0.985590 0.483088 0.816539 N\n0.858626 0.862950 0.690991 N\n0.368460 0.501252 0.656033 N\n0.516912 0.014410 0.683461 N\n0.501252 0.368460 0.156033 N\n0.351386 0.843338 0.163305 N\n0.272435 0.829393 0.622288 N\n0.498748 0.631540 0.843967 N\n0.145083 0.334323 0.556644 N\n0.648614 0.156662 0.836695 N\n0.141374 0.137050 0.309009 N\n0.665677 0.854917 0.943356 N\n0.631540 0.498748 0.343967 N\n0.862950 0.858626 0.190991 N\n0.483088 0.985590 0.316539 N\n0.137050 0.141374 0.809009 N\n0.334323 0.145083 0.056644 N\n0.843338 0.351386 0.663305 N\n0.727565 0.170607 0.377712 N\n",
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"elements": [
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],
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"formula_full": "Sr18 Mo6 N24",
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"energy": -348.41304014,
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"spacegroup": 15
},
{
"id": "mp-567301",
"created_at": "2022-09-04T14:47:55.769186Z",
"structure_string": "Yb4 Hg24 As16 Br28\n1.0\n12.681793 0.000000 0.000000\n0.000000 12.681793 0.000000\n0.000000 0.000000 12.681793\nYb Hg As Br\n4 24 16 28\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.500000 0.000000 0.000000 Yb\n0.190986 0.293894 0.459865 Hg\n0.706106 0.540135 0.809014 Hg\n0.293894 0.040135 0.690986 Hg\n0.459865 0.190986 0.293894 Hg\n0.793894 0.459865 0.309014 Hg\n0.959865 0.190986 0.206106 Hg\n0.190986 0.206106 0.959865 Hg\n0.309014 0.793894 0.459865 Hg\n0.309014 0.706106 0.959865 Hg\n0.959865 0.309014 0.706106 Hg\n0.793894 0.040135 0.809014 Hg\n0.040135 0.690986 0.293894 Hg\n0.206106 0.540135 0.690986 Hg\n0.206106 0.959865 0.190986 Hg\n0.690986 0.206106 0.540135 Hg\n0.540135 0.690986 0.206106 Hg\n0.040135 0.809014 0.793894 Hg\n0.459865 0.309014 0.793894 Hg\n0.809014 0.706106 0.540135 Hg\n0.540135 0.809014 0.706106 Hg\n0.690986 0.293894 0.040135 Hg\n0.706106 0.959865 0.309014 Hg\n0.293894 0.459865 0.190986 Hg\n0.809014 0.793894 0.040135 Hg\n0.270854 0.229146 0.770854 As\n0.770854 0.270854 0.229146 As\n0.770854 0.229146 0.729146 As\n0.729146 0.729146 0.729146 As\n0.342115 0.842115 0.657885 As\n0.657885 0.157885 0.342115 As\n0.157885 0.342115 0.657885 As\n0.657885 0.342115 0.842115 As\n0.157885 0.157885 0.157885 As\n0.270854 0.270854 0.270854 As\n0.729146 0.770854 0.229146 As\n0.842115 0.657885 0.342115 As\n0.842115 0.842115 0.842115 As\n0.229146 0.729146 0.770854 As\n0.229146 0.770854 0.270854 As\n0.342115 0.657885 0.157885 As\n0.544442 0.452767 0.283393 Br\n0.455558 0.952767 0.216607 Br\n0.216607 0.044442 0.452767 Br\n0.716607 0.044442 0.047233 Br\n0.783393 0.955558 0.547233 Br\n0.952767 0.216607 0.455558 Br\n0.716607 0.455558 0.547233 Br\n0.000000 0.000000 0.000000 Br\n0.952767 0.283393 0.955558 Br\n0.452767 0.283393 0.544442 Br\n0.283393 0.544442 0.452767 Br\n0.452767 0.216607 0.044442 Br\n0.544442 0.047233 0.783393 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.283393 0.955558 0.952767 Br\n0.500000 0.500000 0.000000 Br\n0.455558 0.547233 0.716607 Br\n0.783393 0.544442 0.047233 Br\n0.547233 0.716607 0.455558 Br\n0.044442 0.452767 0.216607 Br\n0.547233 0.783393 0.955558 Br\n0.955558 0.952767 0.283393 Br\n0.047233 0.783393 0.544442 Br\n0.216607 0.455558 0.952767 Br\n0.044442 0.047233 0.716607 Br\n0.047233 0.716607 0.044442 Br\n0.955558 0.547233 0.783393 Br\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Hg-Yb",
"density": 7.280481817679814,
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"volume": 2039.5858028282205,
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"formula_full": "Yb4 Hg24 As16 Br28",
"formula_reduced": "YbHg6As4Br7",
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"energy": -185.19870645,
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"spacegroup": 205
},
{
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