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{
"id": "mp-1101602",
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"structure_string": "Li4 Cr8 P12 O48\n1.0\n8.545674 0.000000 0.000000\n0.000000 8.523955 0.000000\n0.000000 0.026784 12.117170\nLi Cr P O\n4 8 12 48\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.003148 0.280069 0.360173 Cr\n0.996852 0.280069 0.860173 Cr\n0.497190 0.779232 0.856056 Cr\n0.003148 0.719931 0.139827 Cr\n0.502810 0.779232 0.356056 Cr\n0.497190 0.220768 0.643944 Cr\n0.996852 0.719931 0.639827 Cr\n0.502810 0.220768 0.143944 Cr\n0.794484 0.000000 0.250000 P\n0.358439 0.149054 0.393845 P\n0.854794 0.647065 0.895352 P\n0.358439 0.850946 0.106155 P\n0.641561 0.149054 0.893845 P\n0.205516 0.000000 0.750000 P\n0.145206 0.647065 0.395352 P\n0.287719 0.500000 0.750000 P\n0.854794 0.352935 0.604648 P\n0.712281 0.500000 0.250000 P\n0.145206 0.352935 0.104648 P\n0.641561 0.850946 0.606155 P\n0.424146 0.248286 0.490349 O\n0.099400 0.072114 0.840445 O\n0.396468 0.426261 0.661571 O\n0.413036 0.978695 0.396138 O\n0.102679 0.473010 0.407011 O\n0.603532 0.573739 0.338429 O\n0.575854 0.248286 0.990349 O\n0.177660 0.146216 0.409665 O\n0.189108 0.620740 0.686517 O\n0.396468 0.573739 0.838429 O\n0.897321 0.526990 0.592989 O\n0.303934 0.127110 0.692662 O\n0.822340 0.146216 0.909665 O\n0.586964 0.021305 0.603862 O\n0.069764 0.750522 0.486437 O\n0.674767 0.344302 0.586530 O\n0.069764 0.249478 0.013563 O\n0.303934 0.872890 0.807338 O\n0.325233 0.344302 0.086530 O\n0.674767 0.655698 0.913470 O\n0.897321 0.473010 0.907011 O\n0.094270 0.279854 0.214426 O\n0.591946 0.763500 0.711539 O\n0.413036 0.021305 0.103862 O\n0.905730 0.720146 0.785574 O\n0.900600 0.072114 0.340445 O\n0.930236 0.750522 0.986437 O\n0.905730 0.279854 0.714426 O\n0.822340 0.853784 0.590335 O\n0.810892 0.620740 0.186517 O\n0.575854 0.751714 0.509651 O\n0.930236 0.249478 0.513563 O\n0.325233 0.655698 0.413470 O\n0.408054 0.763500 0.211539 O\n0.696066 0.127110 0.192662 O\n0.177660 0.853784 0.090335 O\n0.603532 0.426261 0.161571 O\n0.586964 0.978695 0.896138 O\n0.102679 0.526990 0.092989 O\n0.099400 0.927886 0.659555 O\n0.094270 0.720146 0.285574 O\n0.189108 0.379260 0.813483 O\n0.408054 0.236500 0.288461 O\n0.696066 0.872890 0.307338 O\n0.591946 0.236500 0.788461 O\n0.424146 0.751714 0.009651 O\n0.900600 0.927886 0.159555 O\n0.810892 0.379260 0.313483 O\n",
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"elements": [
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"Cr",
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"O"
],
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"density_atomic": 0.08157251000099479,
"volume": 882.650294800564,
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"formula_full": "Li4 Cr8 P12 O48",
"formula_reduced": "LiCr2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -564.86062362,
"energy_per_atom": -7.845286439166666,
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"updated_at": "2021-11-28T01:37:24.573000Z",
"spacegroup": 13
},
{
"id": "mp-1023409",
"created_at": "2022-09-04T14:46:09.978039Z",
"structure_string": "Cs2 Mg12 Al2\n1.0\n5.097705 0.000000 0.000000\n0.000000 7.257128 0.000000\n0.000000 0.000000 12.329871\nCs Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.164411 Cs\n0.500000 0.000000 0.664411 Cs\n0.000000 0.207037 0.068878 Mg\n0.000000 0.792963 0.068878 Mg\n0.000000 0.500000 0.834626 Mg\n0.500000 0.231274 0.914986 Mg\n0.500000 0.768726 0.914986 Mg\n0.500000 0.500000 0.666452 Mg\n0.000000 0.707037 0.568878 Mg\n0.000000 0.292963 0.568878 Mg\n0.000000 0.000000 0.334626 Mg\n0.500000 0.731274 0.414986 Mg\n0.500000 0.268726 0.414986 Mg\n0.500000 0.000000 0.166452 Mg\n0.000000 0.500000 0.366782 Al\n0.000000 0.000000 0.866782 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
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],
"chemical_system": "Al-Cs-Mg",
"density": 2.225874392720294,
"density_atomic": 0.03507696157743892,
"volume": 456.13985021698704,
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"formula_full": "Cs2 Mg12 Al2",
"formula_reduced": "CsMg6Al",
"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "mp-1183076",
"created_at": "2022-09-04T14:46:09.990037Z",
"structure_string": "Ac2 Ag1 Pb1\n1.0\n0.000000 4.091092 4.091092\n4.091092 0.000000 4.091092\n4.091092 4.091092 0.000000\nAc Ag Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pb\n",
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"density": 9.32537313248143,
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"volume": 136.94548977687086,
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"formula_full": "Ac2 Ag1 Pb1",
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"updated_at": "2021-11-28T01:37:23.090000Z",
"spacegroup": 225
},
{
"id": "mp-1246028",
"created_at": "2022-09-04T14:46:10.029828Z",
"structure_string": "Mn3 Zn8 N8\n1.0\n9.633129 -0.857321 -0.185412\n0.975700 3.453259 0.000000\n1.896996 -0.535986 7.515335\nMn Zn N\n3 8 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.389156 0.805421 0.781077 Mn\n0.610844 0.194579 0.218923 Mn\n0.945736 0.027131 0.795179 Zn\n0.054264 0.972869 0.204821 Zn\n0.678166 0.660917 0.507697 Zn\n0.321834 0.339083 0.492303 Zn\n0.825213 0.587394 0.111609 Zn\n0.174787 0.412606 0.888391 Zn\n0.372434 0.813783 0.148979 Zn\n0.627566 0.186217 0.851021 Zn\n0.233039 0.883481 0.982331 N\n0.766961 0.116519 0.017669 N\n0.336662 0.831669 0.585486 N\n0.663338 0.168331 0.414514 N\n0.583368 0.708315 0.773840 N\n0.416632 0.291685 0.226160 N\n0.971904 0.514048 0.261452 N\n0.028096 0.485952 0.738548 N\n",
"nsites": 19,
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"elements": [
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"Zn",
"N"
],
"chemical_system": "Mn-N-Zn",
"density": 5.157837322773974,
"density_atomic": 0.07375752003211664,
"volume": 257.60085197721844,
"volume_molar": 8.164782055277545,
"formula_full": "Mn3 Zn8 N8",
"formula_reduced": "Mn3(ZnN)8",
"formula_anonymous": "A3B8C8",
"energy": -104.11690047,
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"spacegroup": 12
},
{
"id": "mp-1021681",
"created_at": "2022-09-04T14:46:09.946723Z",
"structure_string": "Mg12 V2 Cd2\n1.0\n5.016603 0.000000 0.000000\n0.000000 6.274810 0.000000\n0.000000 0.000000 10.849990\nMg V Cd\n12 2 2\ndirect\n0.000000 0.252103 0.082652 Mg\n0.000000 0.747897 0.082652 Mg\n0.000000 0.500000 0.834535 Mg\n0.500000 0.241753 0.913247 Mg\n0.500000 0.758247 0.913247 Mg\n0.500000 0.500000 0.667396 Mg\n0.000000 0.752103 0.582652 Mg\n0.000000 0.247897 0.582652 Mg\n0.000000 0.000000 0.334535 Mg\n0.500000 0.741753 0.413247 Mg\n0.500000 0.258247 0.413247 Mg\n0.500000 0.000000 0.167396 Mg\n0.000000 0.500000 0.334675 V\n0.000000 0.000000 0.834675 V\n0.500000 0.500000 0.171595 Cd\n0.500000 0.000000 0.671595 Cd\n",
"nsites": 16,
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"elements": [
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"V",
"Cd"
],
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"density": 3.0064524966292674,
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"volume": 341.5384879918588,
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"formula_full": "Mg12 V2 Cd2",
"formula_reduced": "Mg6VCd",
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"spacegroup": 38
},
{
"id": "mp-1222041",
"created_at": "2022-09-04T14:46:09.947447Z",
"structure_string": "Mg4 Al4 Fe4 O16\n1.0\n0.000000 -4.136657 4.136657\n-8.339993 0.000001 0.000000\n0.000001 -4.155588 -4.155587\nMg Al Fe O\n4 4 4 16\ndirect\n0.500000 0.875002 0.750003 Mg\n0.000000 0.374999 0.249996 Mg\n0.999999 0.374999 0.750004 Mg\n0.500000 0.875002 0.249996 Mg\n0.250000 0.624999 0.000000 Al\n0.750000 0.125000 0.500000 Al\n0.250000 0.125000 0.500000 Al\n0.750000 0.625000 0.000000 Al\n0.999999 0.758147 0.499999 Fe\n0.500001 0.491852 0.499999 Fe\n0.500000 0.258125 0.000002 Fe\n0.000002 0.991873 0.000000 Fe\n0.242001 0.354008 0.500000 O\n0.742000 0.854012 0.000000 O\n0.757999 0.354008 0.500000 O\n0.258000 0.854011 0.000000 O\n0.257999 0.895992 0.500000 O\n0.757998 0.395988 0.000000 O\n0.242003 0.395988 0.000000 O\n0.742001 0.895992 0.500000 O\n0.000000 0.125604 0.724881 O\n0.500000 0.625603 0.224882 O\n0.000000 0.125604 0.275119 O\n0.500000 0.625603 0.775118 O\n0.000000 0.624398 0.775118 O\n0.500000 0.124396 0.275120 O\n0.500000 0.124396 0.724880 O\n0.000000 0.624398 0.224882 O\n",
"nsites": 28,
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"formula_full": "Mg4 Al4 Fe4 O16",
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{
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"structure_string": "Ho4 Si12 Ni20\n1.0\n0.000000 3.766651 0.000000\n0.000000 0.000000 6.692349\n18.623957 0.000000 0.000000\nHo Si Ni\n4 12 20\ndirect\n0.250000 0.622120 0.643558 Ho\n0.250000 0.877880 0.143558 Ho\n0.750000 0.377880 0.356442 Ho\n0.750000 0.122120 0.856442 Ho\n0.250000 0.412960 0.915440 Si\n0.250000 0.087040 0.415440 Si\n0.750000 0.587040 0.084560 Si\n0.750000 0.912960 0.584560 Si\n0.250000 0.121849 0.737285 Si\n0.250000 0.378151 0.237285 Si\n0.750000 0.878151 0.262715 Si\n0.750000 0.621849 0.762715 Si\n0.250000 0.846917 0.924405 Si\n0.250000 0.653083 0.424405 Si\n0.750000 0.153083 0.075595 Si\n0.750000 0.346917 0.575595 Si\n0.250000 0.814539 0.798743 Ni\n0.250000 0.685461 0.298743 Ni\n0.750000 0.185461 0.201257 Ni\n0.750000 0.314539 0.701257 Ni\n0.250000 0.131584 0.993806 Ni\n0.250000 0.368416 0.493806 Ni\n0.750000 0.868416 0.006194 Ni\n0.750000 0.631584 0.506194 Ni\n0.250000 0.881136 0.513849 Ni\n0.250000 0.618864 0.013849 Ni\n0.750000 0.118864 0.486151 Ni\n0.750000 0.381136 0.986151 Ni\n0.250000 0.144177 0.613902 Ni\n0.250000 0.355823 0.113902 Ni\n0.750000 0.855823 0.386098 Ni\n0.750000 0.644177 0.886098 Ni\n0.250000 0.429297 0.794751 Ni\n0.250000 0.070703 0.294751 Ni\n0.750000 0.570703 0.205249 Ni\n0.750000 0.929297 0.705249 Ni\n",
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{
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"structure_string": "Sc1 P1\n1.0\n0.000000 2.967240 2.967240\n2.967240 0.000000 2.967240\n2.967240 2.967240 0.000000\nSc P\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 P\n",
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{
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{
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{
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{
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}