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{
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{
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"structure_string": "K12 Mn2 Se8\n1.0\n5.156130 -8.930680 0.000000\n5.156130 8.930680 0.000000\n0.000000 0.000000 8.059139\nK Mn Se\n12 2 8\ndirect\n0.146453 0.853547 0.542261 K\n0.292906 0.146453 0.042261 K\n0.853547 0.707094 0.042261 K\n0.146453 0.292906 0.542261 K\n0.707094 0.853547 0.542261 K\n0.853547 0.146453 0.042261 K\n0.529052 0.470948 0.367143 K\n0.058104 0.529052 0.867143 K\n0.470948 0.941896 0.867143 K\n0.529052 0.058104 0.367143 K\n0.941896 0.470948 0.367143 K\n0.470948 0.529052 0.867143 K\n0.333333 0.666667 0.252724 Mn\n0.666667 0.333333 0.752724 Mn\n0.333333 0.666667 0.573597 Se\n0.666667 0.333333 0.073597 Se\n0.195574 0.804426 0.152722 Se\n0.391148 0.195574 0.652722 Se\n0.804426 0.608852 0.652722 Se\n0.195574 0.391148 0.152722 Se\n0.608852 0.804426 0.152722 Se\n0.804426 0.195574 0.652722 Se\n",
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"formula_full": "K12 Mn2 Se8",
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"spacegroup": 186
},
{
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"created_at": "2022-09-04T14:41:59.566078Z",
"structure_string": "Co4 O4\n1.0\n-1.634734 2.831443 -0.000001\n-0.000025 -0.000015 5.288980\n4.889815 2.823135 -0.000032\nCo O\n4 4\ndirect\n0.000000 0.998454 0.666239 Co\n0.999999 0.498454 0.333766 Co\n0.500002 0.998514 0.166308 Co\n0.500000 0.498517 0.833694 Co\n0.499998 0.376587 0.166081 O\n0.999998 0.376445 0.666062 O\n0.000005 0.876449 0.333943 O\n0.500000 0.876580 0.833907 O\n",
"nsites": 8,
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"formula_full": "Co4 O4",
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"spacegroup": 186
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{
"id": "mp-1200852",
"created_at": "2022-09-04T14:41:59.295987Z",
"structure_string": "Na2 Ti4 As6 O24\n1.0\n8.000372 -4.499011 0.000000\n8.000372 4.499011 0.000000\n5.470353 0.000000 7.370366\nNa Ti As O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.356565 0.356565 0.356565 Ti\n0.856565 0.856565 0.856565 Ti\n0.643435 0.643435 0.643435 Ti\n0.143435 0.143435 0.143435 Ti\n0.963303 0.536697 0.250000 As\n0.250000 0.963303 0.536697 As\n0.536697 0.250000 0.963303 As\n0.750000 0.036697 0.463303 As\n0.463303 0.750000 0.036697 As\n0.036697 0.463303 0.750000 As\n0.145897 0.503951 0.285041 O\n0.285041 0.145897 0.503951 O\n0.503951 0.285041 0.145897 O\n0.785041 0.003951 0.645897 O\n0.645897 0.785041 0.003951 O\n0.003951 0.645897 0.785041 O\n0.854103 0.496049 0.714959 O\n0.714959 0.854103 0.496049 O\n0.496049 0.714959 0.854103 O\n0.214959 0.996049 0.354103 O\n0.354103 0.214959 0.996049 O\n0.996049 0.354103 0.214959 O\n0.231342 0.441865 0.567829 O\n0.567829 0.231342 0.441865 O\n0.441865 0.567829 0.231342 O\n0.067829 0.941865 0.731342 O\n0.731342 0.067829 0.941865 O\n0.941865 0.731342 0.067829 O\n0.768658 0.558135 0.432171 O\n0.432171 0.768658 0.558135 O\n0.558135 0.432171 0.768658 O\n0.932171 0.058135 0.268658 O\n0.268658 0.932171 0.058135 O\n0.058135 0.268658 0.932171 O\n",
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"elements": [
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"density_atomic": 0.06785099396904977,
"volume": 530.5743938905508,
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"formula_full": "Na2 Ti4 As6 O24",
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"spacegroup": 167
},
{
"id": "mp-980070",
"created_at": "2022-09-04T14:41:59.302625Z",
"structure_string": "Yb1 Er3\n1.0\n-2.513341 2.513341 5.058473\n2.513341 -2.513341 5.058473\n2.513341 2.513341 -5.058473\nYb Er\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Er\n0.250000 0.750000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n",
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"density": 8.767037270847558,
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"volume": 127.81512804011167,
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"formula_full": "Yb1 Er3",
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},
{
"id": "mp-20422",
"created_at": "2022-09-04T14:41:59.304389Z",
"structure_string": "K2 Mn2 P2\n1.0\n3.793005 0.000000 0.000000\n0.000000 3.793005 0.000000\n0.000000 0.000000 10.478349\nK Mn P\n2 2 2\ndirect\n0.000000 0.500000 0.302788 K\n0.500000 0.000000 0.697212 K\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.877677 P\n0.500000 0.000000 0.122323 P\n",
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"volume": 150.75082227634053,
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"formula_full": "K2 Mn2 P2",
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},
{
"id": "mp-1220221",
"created_at": "2022-09-04T14:41:59.305309Z",
"structure_string": "Nd1 Al1 Ni4\n1.0\n2.570349 -4.451975 0.000000\n2.570349 4.451975 0.000000\n0.000000 0.000000 3.877678\nNd Al Ni\n1 1 4\ndirect\n0.666667 0.333333 0.000000 Nd\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.662073 0.831037 0.500000 Ni\n0.168963 0.831037 0.500000 Ni\n0.168963 0.337927 0.500000 Ni\n",
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"formula_full": "Nd1 Al1 Ni4",
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{
"id": "mp-1210635",
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"structure_string": "Na4 Hf2 Mo6 O24\n1.0\n0.048805 0.000000 5.086975\n-8.131415 5.719178 1.861222\n-8.131415 -5.719178 1.861222\nNa Hf Mo O\n4 2 6 24\ndirect\n0.091062 0.039686 0.286377 Na\n0.908938 0.960314 0.713623 Na\n0.408938 0.713623 0.960314 Na\n0.591062 0.286377 0.039686 Na\n0.250000 0.623783 0.376217 Hf\n0.750000 0.376217 0.623783 Hf\n0.250000 0.143738 0.856262 Mo\n0.750000 0.856262 0.143738 Mo\n0.380207 0.234254 0.445869 Mo\n0.619793 0.765746 0.554131 Mo\n0.119793 0.554131 0.765746 Mo\n0.880207 0.445869 0.234254 Mo\n0.116276 0.390037 0.471831 O\n0.883724 0.609963 0.528169 O\n0.383724 0.528169 0.609963 O\n0.616276 0.471831 0.390037 O\n0.016491 0.186344 0.720969 O\n0.983509 0.813656 0.279031 O\n0.483509 0.279031 0.813656 O\n0.516491 0.720969 0.186344 O\n0.438760 0.977977 0.864399 O\n0.561240 0.022023 0.135601 O\n0.061240 0.135601 0.022023 O\n0.938760 0.864399 0.977977 O\n0.404413 0.787887 0.417753 O\n0.595587 0.212113 0.582247 O\n0.095587 0.582247 0.212113 O\n0.904413 0.417753 0.787887 O\n0.245689 0.074433 0.495308 O\n0.754312 0.925567 0.504692 O\n0.254312 0.504692 0.925567 O\n0.745688 0.495308 0.074433 O\n0.369045 0.747617 0.707368 O\n0.630955 0.252383 0.292632 O\n0.130955 0.292632 0.252383 O\n0.869045 0.707368 0.747617 O\n",
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{
"id": "mp-1207793",
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"structure_string": "Y6 Sb10 O24\n1.0\n-5.448886 5.448886 5.448886\n5.448886 -5.448886 5.448886\n5.448886 5.448886 -5.448886\nY Sb O\n6 10 24\ndirect\n0.250000 0.750000 0.500000 Y\n0.750000 0.250000 0.500000 Y\n0.750000 0.500000 0.250000 Y\n0.250000 0.500000 0.750000 Y\n0.500000 0.250000 0.750000 Y\n0.500000 0.750000 0.250000 Y\n0.515237 0.515237 0.515237 Sb\n0.484763 0.000000 0.000000 Sb\n0.000000 0.484763 0.000000 Sb\n0.000000 0.000000 0.484763 Sb\n0.716788 0.716788 0.000000 Sb\n0.283212 0.283212 0.000000 Sb\n0.716788 0.000000 0.716788 Sb\n0.283212 0.000000 0.283212 Sb\n0.000000 0.716788 0.716788 Sb\n0.000000 0.283212 0.283212 Sb\n0.799118 0.502595 0.502595 O\n0.200882 0.703477 0.703477 O\n0.000000 0.497405 0.296523 O\n0.502595 0.502595 0.799118 O\n0.000000 0.296523 0.497405 O\n0.703477 0.703477 0.200882 O\n0.497405 0.296523 0.000000 O\n0.296523 0.497405 0.000000 O\n0.502595 0.799118 0.502595 O\n0.296523 0.000000 0.497405 O\n0.497405 0.000000 0.296523 O\n0.703477 0.200882 0.703477 O\n0.278357 0.478794 0.478794 O\n0.721643 0.200436 0.200436 O\n0.000000 0.521206 0.799564 O\n0.478794 0.478794 0.278357 O\n0.000000 0.799564 0.521206 O\n0.200436 0.200436 0.721643 O\n0.521206 0.799564 0.000000 O\n0.799564 0.521206 0.000000 O\n0.478794 0.278357 0.478794 O\n0.799564 0.000000 0.521206 O\n0.521206 0.000000 0.799564 O\n0.200436 0.721643 0.200436 O\n",
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"formula_full": "Y6 Sb10 O24",
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{
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"structure_string": "Nb8 Pt1 Se20\n1.0\n1.737426 10.367243 0.000000\n-1.737426 10.367243 0.000000\n0.000000 5.295502 18.946837\nNb Pt Se\n8 1 20\ndirect\n0.077209 0.077209 0.090489 Nb\n0.922791 0.922791 0.909511 Nb\n0.330682 0.330682 0.810893 Nb\n0.669318 0.669318 0.189107 Nb\n0.266680 0.266680 0.280046 Nb\n0.733320 0.733320 0.719954 Nb\n0.152360 0.152360 0.557294 Nb\n0.847640 0.847640 0.442706 Nb\n0.500000 0.500000 0.000000 Pt\n0.446196 0.446196 0.389064 Se\n0.553804 0.553804 0.610936 Se\n0.402954 0.402954 0.514088 Se\n0.597046 0.597046 0.485912 Se\n0.143475 0.143475 0.697688 Se\n0.856525 0.856525 0.302312 Se\n0.379132 0.379132 0.010875 Se\n0.620868 0.620868 0.989125 Se\n0.202169 0.202169 0.824001 Se\n0.797831 0.797831 0.175999 Se\n0.254180 0.254180 0.428184 Se\n0.745820 0.745820 0.571816 Se\n0.331740 0.331740 0.676458 Se\n0.668260 0.668260 0.323542 Se\n0.479625 0.479625 0.129863 Se\n0.520375 0.520375 0.870137 Se\n0.204141 0.204141 0.086888 Se\n0.795859 0.795859 0.913112 Se\n0.071235 0.071235 0.226232 Se\n0.928765 0.928765 0.773768 Se\n",
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{
"id": "mp-29033",
"created_at": "2022-09-04T14:41:59.328983Z",
"structure_string": "P3 Br1 Cl14\n1.0\n-4.527196 4.527196 6.353659\n4.527196 -4.527196 6.353659\n4.527196 4.527196 -6.353659\nP Br Cl\n3 1 14\ndirect\n0.248944 0.748944 0.500000 P\n0.496404 0.496404 0.000000 P\n0.748944 0.248944 0.500000 P\n0.000543 0.000543 0.000000 Br\n0.326333 0.326333 0.000000 Cl\n0.512651 0.874024 0.709918 Cl\n0.874024 0.164105 0.361373 Cl\n0.802732 0.512651 0.638627 Cl\n0.164105 0.802732 0.290082 Cl\n0.195548 0.485279 0.361709 Cl\n0.485279 0.123570 0.289731 Cl\n0.833838 0.195548 0.710269 Cl\n0.123570 0.833838 0.638291 Cl\n0.383757 0.284713 0.675571 Cl\n0.284713 0.609143 0.900956 Cl\n0.708186 0.383757 0.099044 Cl\n0.609143 0.708186 0.324429 Cl\n0.666587 0.666587 0.000000 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"P",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-P",
"density": 2.1332478191249367,
"density_atomic": 0.03455652128952294,
"volume": 520.8857642003841,
"volume_molar": 17.426929954971566,
"formula_full": "P3 Br1 Cl14",
"formula_reduced": "P3BrCl14",
"formula_anonymous": "AB3C14",
"energy": -62.96263161,
"energy_per_atom": -3.4979239783333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.83263161,
"band_gap": 1.5683,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.946000Z",
"spacegroup": 79
},
{
"id": "mp-1182023",
"created_at": "2022-09-04T14:41:59.312440Z",
"structure_string": "Ca8 Al8 H40\n1.0\n6.186532 0.000000 0.000000\n0.000000 11.304868 -1.968620\n0.000000 -1.558833 10.569327\nCa Al H\n8 8 40\ndirect\n0.321183 0.850267 0.019890 Ca\n0.190173 0.298697 0.826953 Ca\n0.690173 0.201303 0.673047 Ca\n0.178817 0.350267 0.519890 Ca\n0.809827 0.701303 0.173047 Ca\n0.309827 0.798697 0.326953 Ca\n0.678817 0.149733 0.980110 Ca\n0.821183 0.649733 0.480110 Ca\n0.292027 0.580721 0.831199 Al\n0.267921 0.480535 0.303717 Al\n0.732079 0.519465 0.696283 Al\n0.767921 0.019465 0.196283 Al\n0.707973 0.419279 0.168801 Al\n0.232079 0.980535 0.803717 Al\n0.792027 0.919279 0.668801 Al\n0.207973 0.080721 0.331199 Al\n0.811934 0.656560 0.702710 H\n0.745872 0.946152 0.301283 H\n0.889697 0.312667 0.092829 H\n0.616016 0.004546 0.782749 H\n0.903402 0.193112 0.840622 H\n0.254128 0.053848 0.698717 H\n0.186413 0.560194 0.457772 H\n0.537389 0.468665 0.328952 H\n0.403402 0.306888 0.659378 H\n0.188066 0.343440 0.297290 H\n0.004686 0.267113 0.644778 H\n0.495314 0.767113 0.144778 H\n0.190532 0.987956 0.420149 H\n0.037389 0.031335 0.171048 H\n0.309468 0.487956 0.920149 H\n0.245872 0.553848 0.198717 H\n0.883984 0.504546 0.282749 H\n0.995314 0.732887 0.355222 H\n0.596598 0.693112 0.340622 H\n0.462611 0.531335 0.671048 H\n0.504044 0.674855 0.885020 H\n0.383984 0.995454 0.217251 H\n0.110303 0.687333 0.907171 H\n0.610303 0.812667 0.592829 H\n0.813587 0.439806 0.542228 H\n0.116016 0.495454 0.717251 H\n0.495956 0.325145 0.114980 H\n0.313587 0.060194 0.957772 H\n0.389697 0.187333 0.407171 H\n0.690532 0.512044 0.079851 H\n0.809468 0.012044 0.579851 H\n0.504686 0.232887 0.855222 H\n0.962611 0.968665 0.828952 H\n0.004044 0.825145 0.614980 H\n0.995956 0.174855 0.385020 H\n0.686413 0.939806 0.042228 H\n0.688066 0.156560 0.202710 H\n0.311934 0.843440 0.797290 H\n0.754128 0.446152 0.801283 H\n0.096598 0.806888 0.159378 H\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Al",
"H"
],
"chemical_system": "Al-Ca-H",
"density": 1.3298708454801327,
"density_atomic": 0.07775489322308095,
"volume": 720.211907941722,
"volume_molar": 7.74503122616645,
"formula_full": "Ca8 Al8 H40",
"formula_reduced": "CaAlH5",
"formula_anonymous": "ABC5",
"energy": -198.05357047,
"energy_per_atom": -3.5366709012500004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.89357047,
"band_gap": 3.3146,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.595000Z",
"spacegroup": 14
}
]
}