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{
"id": "mp-1104028",
"created_at": "2022-09-04T14:42:00.974754Z",
"structure_string": "Hg2 C4 N4 O4\n1.0\n5.987505 0.000000 0.000000\n-2.993752 5.203232 0.000000\n0.000000 0.000000 8.346571\nHg C N O\n2 4 4 4\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.681324 0.362647 0.586740 C\n0.318676 0.637353 0.413260 C\n0.818676 0.637353 0.086740 C\n0.181324 0.362647 0.913260 C\n0.790959 0.581917 0.620643 N\n0.209041 0.418083 0.379357 N\n0.709041 0.418083 0.120643 N\n0.290959 0.581917 0.879357 N\n0.905720 0.811440 0.656001 O\n0.094280 0.188560 0.343999 O\n0.594280 0.188560 0.156001 O\n0.405720 0.811440 0.843999 O\n",
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{
"id": "mp-1104031",
"created_at": "2022-09-04T14:47:19.808236Z",
"structure_string": "K2 Zn1 Se2 O10\n1.0\n5.467253 0.000000 0.000000\n-1.941408 6.561882 0.000000\n-0.459390 -2.973227 7.035684\nK Zn Se O\n2 1 2 10\ndirect\n0.291505 0.689532 0.271669 K\n0.708495 0.310468 0.728331 K\n0.000000 0.000000 0.000000 Zn\n0.363594 0.698869 0.774824 Se\n0.636406 0.301131 0.225176 Se\n0.400569 0.876385 0.667576 O\n0.599431 0.123615 0.332424 O\n0.263104 0.435732 0.624717 O\n0.736896 0.564268 0.375283 O\n0.640582 0.743800 0.917921 O\n0.359418 0.256200 0.082079 O\n0.141474 0.729458 0.920643 O\n0.858526 0.270542 0.079357 O\n0.025257 0.005924 0.255745 O\n0.974743 0.994076 0.744255 O\n",
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"volume": 252.40846358860742,
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"formula_full": "K2 Zn1 Se2 O10",
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"updated_at": "2021-11-28T01:38:05.617000Z",
"spacegroup": 2
},
{
"id": "mp-1104032",
"created_at": "2022-09-04T14:39:45.475922Z",
"structure_string": "Lu3 Ga8 Ir3\n1.0\n-2.081500 4.976009 6.057826\n2.081500 -4.976009 6.057826\n2.081500 4.976009 -6.057826\nLu Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Lu\n0.170154 0.170154 0.000000 Lu\n0.829846 0.829846 0.000000 Lu\n0.661274 0.372939 0.288335 Ga\n0.338726 0.627061 0.711665 Ga\n0.084604 0.372939 0.711665 Ga\n0.915396 0.627061 0.288335 Ga\n0.537517 0.164148 0.373369 Ga\n0.462483 0.835852 0.626631 Ga\n0.790779 0.164148 0.626631 Ga\n0.209221 0.835852 0.373369 Ga\n0.000000 0.500000 0.500000 Ir\n0.212003 0.000000 0.212003 Ir\n0.787997 0.000000 0.787997 Ir\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ga-Ir-Lu",
"density": 10.978653397484456,
"density_atomic": 0.05578194807612936,
"volume": 250.97725129450953,
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"formula_full": "Lu3 Ga8 Ir3",
"formula_reduced": "Lu3Ga8Ir3",
"formula_anonymous": "A3B3C8",
"energy": -73.09110774,
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"spacegroup": 71
},
{
"id": "mp-1104033",
"created_at": "2022-09-04T14:48:30.428949Z",
"structure_string": "Nb6 Cr7\n1.0\n-4.754129 0.000000 1.254719\n-2.542638 4.208449 0.000000\n-4.764071 -0.006007 -8.417004\nNb Cr\n6 7\ndirect\n0.832617 0.832617 0.502148 Nb\n0.167383 0.167383 0.497852 Nb\n0.649396 0.649396 0.051813 Nb\n0.350604 0.350604 0.948187 Nb\n0.547427 0.547427 0.357719 Nb\n0.452573 0.452573 0.642281 Nb\n0.000000 0.000000 0.000000 Cr\n0.905108 0.409926 0.779858 Cr\n0.409926 0.905108 0.779858 Cr\n0.905108 0.905108 0.779858 Cr\n0.094892 0.590074 0.220142 Cr\n0.590074 0.094892 0.220142 Cr\n0.094892 0.094892 0.220142 Cr\n",
"nsites": 13,
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"chemical_system": "Cr-Nb",
"density": 7.903961147064081,
"density_atomic": 0.06715613111896289,
"volume": 193.57875123823484,
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"formula_full": "Nb6 Cr7",
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"formula_anonymous": "A6B7",
"energy": -128.00980522,
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"updated_at": "2021-11-28T01:39:56.790000Z",
"spacegroup": 166
},
{
"id": "mp-1104034",
"created_at": "2022-09-04T14:39:31.698982Z",
"structure_string": "Ni2 C4 O8\n1.0\n-5.053532 0.000000 2.680254\n0.000000 -5.086771 0.000000\n4.221906 0.000000 3.309255\nNi C O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.410829 0.379513 0.955948 C\n0.089171 0.879513 0.544052 C\n0.589171 0.620487 0.044052 C\n0.910829 0.120487 0.455948 C\n0.678558 0.707446 0.877394 O\n0.821442 0.207446 0.622606 O\n0.321442 0.292554 0.122606 O\n0.178558 0.792554 0.377394 O\n0.366279 0.284324 0.723850 O\n0.133721 0.784324 0.776150 O\n0.633721 0.715676 0.276150 O\n0.866279 0.215676 0.223850 O\n",
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"elements": [
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"chemical_system": "C-Ni-O",
"density": 3.416158474003041,
"density_atomic": 0.09815674092452849,
"volume": 142.62902239963762,
"volume_molar": 6.135228923941506,
"formula_full": "Ni2 C4 O8",
"formula_reduced": "Ni(CO2)2",
"formula_anonymous": "AB2C4",
"energy": -108.84649542,
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"spacegroup": 14
},
{
"id": "mp-1104036",
"created_at": "2022-09-04T14:44:29.378862Z",
"structure_string": "Gd6 Se4 N2 O2\n1.0\n1.983882 7.840806 0.000000\n-1.983882 7.840806 0.000000\n0.000000 1.252281 9.752963\nGd Se N O\n6 4 2 2\ndirect\n0.390980 0.390980 0.945873 Gd\n0.609020 0.609020 0.054127 Gd\n0.043940 0.043940 0.738191 Gd\n0.956060 0.956060 0.261809 Gd\n0.197327 0.197327 0.325326 Gd\n0.802673 0.802673 0.674674 Gd\n0.211825 0.211825 0.849473 Se\n0.788175 0.788175 0.150527 Se\n0.371250 0.371250 0.474150 Se\n0.628750 0.628750 0.525850 Se\n0.098033 0.098033 0.187981 N\n0.901967 0.901967 0.812019 N\n0.535005 0.535005 0.859989 O\n0.464995 0.464995 0.140011 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Gd-N-O-Se",
"density": 7.220490903626558,
"density_atomic": 0.046140778504899324,
"volume": 303.4192411494195,
"volume_molar": 13.051666996387063,
"formula_full": "Gd6 Se4 N2 O2",
"formula_reduced": "Gd3Se2NO",
"formula_anonymous": "ABC2D3",
"energy": -160.81993545,
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"updated_at": "2021-11-28T01:36:35.180000Z",
"spacegroup": 12
},
{
"id": "mp-1104038",
"created_at": "2022-09-04T14:41:21.190257Z",
"structure_string": "K2 Cd1 N12\n1.0\n0.000000 -3.879623 0.000000\n-7.968025 1.939812 0.000000\n0.748264 0.000000 -9.880055\nK Cd N\n2 1 12\ndirect\n0.850804 0.701607 0.821745 K\n0.149196 0.298393 0.178255 K\n0.000000 0.000000 0.500000 Cd\n0.407082 0.814164 0.494880 N\n0.592918 0.185836 0.505120 N\n0.340187 0.680374 0.429499 N\n0.659813 0.319626 0.570501 N\n0.275271 0.550541 0.366810 N\n0.724729 0.449459 0.633190 N\n0.009371 0.018743 0.740317 N\n0.990629 0.981257 0.259683 N\n0.068059 0.136118 0.822783 N\n0.931941 0.863882 0.177217 N\n0.123893 0.247786 0.907662 N\n0.876107 0.752214 0.092338 N\n",
"nsites": 15,
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"elements": [
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],
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"density": 1.9501425999221833,
"density_atomic": 0.049112459475347266,
"volume": 305.421478790519,
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"formula_full": "K2 Cd1 N12",
"formula_reduced": "K2CdN12",
"formula_anonymous": "AB2C12",
"energy": -104.66544492,
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"updated_at": "2021-11-28T01:35:08.070000Z",
"spacegroup": 12
},
{
"id": "mp-1104042",
"created_at": "2022-09-04T14:40:29.345176Z",
"structure_string": "Sr4 Zn4 As6\n1.0\n2.165239 8.194311 0.000000\n-2.165239 8.194311 0.000000\n0.000000 7.169568 9.733503\nSr Zn As\n4 4 6\ndirect\n0.266735 0.266735 0.336570 Sr\n0.733265 0.733265 0.663430 Sr\n0.393948 0.393948 0.949988 Sr\n0.606052 0.606052 0.050012 Sr\n0.038348 0.038348 0.686527 Zn\n0.961652 0.961652 0.313473 Zn\n0.411385 0.411385 0.650950 Zn\n0.588615 0.588615 0.349050 Zn\n0.075781 0.075781 0.874343 As\n0.924219 0.924219 0.125657 As\n0.151744 0.151744 0.203299 As\n0.848256 0.848256 0.796701 As\n0.390208 0.390208 0.457979 As\n0.609792 0.609792 0.542021 As\n",
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"density": 5.104006457354315,
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"volume": 345.39611350684027,
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"formula_full": "Sr4 Zn4 As6",
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"energy": -50.72466973,
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"spacegroup": 12
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{
"id": "mp-1104046",
"created_at": "2022-09-04T14:47:29.500565Z",
"structure_string": "Tb6 Se4 N2 O2\n1.0\n1.969517 7.802259 0.000000\n-1.969517 7.802259 0.000000\n0.000000 1.253564 9.684667\nTb Se N O\n6 4 2 2\ndirect\n0.391438 0.391438 0.945823 Tb\n0.608562 0.608562 0.054177 Tb\n0.043891 0.043891 0.739431 Tb\n0.956109 0.956109 0.260569 Tb\n0.197653 0.197653 0.325125 Tb\n0.802347 0.802347 0.674875 Tb\n0.212074 0.212074 0.849901 Se\n0.787926 0.787926 0.150099 Se\n0.371035 0.371035 0.473653 Se\n0.628965 0.628965 0.526347 Se\n0.098102 0.098102 0.187122 N\n0.901898 0.901898 0.812878 N\n0.535807 0.535807 0.860224 O\n0.464193 0.464193 0.139776 O\n",
"nsites": 14,
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"density": 7.416711603147342,
"density_atomic": 0.04703631075383095,
"volume": 297.642391072513,
"volume_molar": 12.803174108440292,
"formula_full": "Tb6 Se4 N2 O2",
"formula_reduced": "Tb3Se2NO",
"formula_anonymous": "ABC2D3",
"energy": -104.2483922,
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"spacegroup": 12
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{
"id": "mp-1104047",
"created_at": "2022-09-04T14:44:26.225894Z",
"structure_string": "Al12 Tc3\n1.0\n8.801280 2.600266 0.000000\n-8.801280 2.600266 0.000000\n0.000000 1.006754 5.071386\nAl Tc\n12 3\ndirect\n0.852176 0.852176 0.506248 Al\n0.506594 0.506594 0.145939 Al\n0.262717 0.415762 0.680768 Al\n0.415762 0.262717 0.680768 Al\n0.061830 0.301589 0.213361 Al\n0.301589 0.061830 0.213361 Al\n0.941916 0.692181 0.810356 Al\n0.692181 0.941916 0.810356 Al\n0.082291 0.548616 0.592430 Al\n0.548616 0.082291 0.592430 Al\n0.231455 0.728974 0.071699 Al\n0.728974 0.231455 0.071699 Al\n0.013027 0.013027 0.992680 Tc\n0.805395 0.532477 0.331953 Tc\n0.532477 0.805395 0.331953 Tc\n",
"nsites": 15,
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"elements": [
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"density": 4.419382416037006,
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"formula_full": "Al12 Tc3",
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"energy": -81.61319898,
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"spacegroup": 8
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{
"id": "mp-1104050",
"created_at": "2022-09-04T14:42:45.120574Z",
"structure_string": "Y2 Al6 C6\n1.0\n-1.719534 -2.978320 0.000000\n-1.719534 2.978320 0.000000\n0.000000 0.000000 -17.344267\nY Al C\n2 6 6\ndirect\n0.000000 0.000000 0.002654 Y\n0.000000 0.000000 0.502654 Y\n0.666667 0.333333 0.636356 Al\n0.333333 0.666667 0.136356 Al\n0.666667 0.333333 0.868503 Al\n0.333333 0.666667 0.368503 Al\n0.666667 0.333333 0.254700 Al\n0.333333 0.666667 0.754700 Al\n0.666667 0.333333 0.407403 C\n0.333333 0.666667 0.907403 C\n0.666667 0.333333 0.094457 C\n0.333333 0.666667 0.594457 C\n0.666667 0.333333 0.752028 C\n0.333333 0.666667 0.252028 C\n",
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"volume": 177.65116976611796,
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"formula_full": "Y2 Al6 C6",
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{
"id": "mp-1104052",
"created_at": "2022-09-04T14:44:11.849809Z",
"structure_string": "Pr9 Ga4\n1.0\n-6.089542 6.089542 2.621932\n6.089542 -6.089542 2.621932\n6.089542 6.089542 -2.621932\nPr Ga\n9 4\ndirect\n0.500000 0.500000 0.000000 Pr\n0.596278 0.874635 0.470913 Pr\n0.403722 0.125365 0.529087 Pr\n0.125365 0.596278 0.721642 Pr\n0.874635 0.403722 0.278358 Pr\n0.889980 0.814996 0.704976 Pr\n0.110020 0.185004 0.295024 Pr\n0.185004 0.889980 0.074984 Pr\n0.814996 0.110020 0.925016 Pr\n0.733281 0.612838 0.346118 Ga\n0.266719 0.387162 0.653882 Ga\n0.387162 0.733281 0.120443 Ga\n0.612838 0.266719 0.879557 Ga\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Pr",
"Ga"
],
"chemical_system": "Ga-Pr",
"density": 6.605501837808522,
"density_atomic": 0.033426636342655185,
"volume": 388.9114018753635,
"volume_molar": 18.015993886633595,
"formula_full": "Pr9 Ga4",
"formula_reduced": "Pr9Ga4",
"formula_anonymous": "A4B9",
"energy": -59.81886247,
"energy_per_atom": -4.601450959230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.81886247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5205994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.747000Z",
"spacegroup": 87
}
]
}