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{
"id": "mp-1181627",
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"structure_string": "Cu2 H28 C8 N8 O16\n1.0\n8.035197 0.000000 0.000000\n0.000000 8.868923 0.000000\n0.000000 0.605898 9.592943\nCu H C N O\n2 28 8 8 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.845026 0.433097 0.750084 H\n0.345026 0.066903 0.249916 H\n0.154974 0.566903 0.249916 H\n0.654974 0.933097 0.750084 H\n0.559337 0.905333 0.483638 H\n0.059337 0.594667 0.516362 H\n0.440663 0.094667 0.516362 H\n0.940663 0.405333 0.483638 H\n0.005314 0.448234 0.840219 H\n0.505314 0.051766 0.159781 H\n0.994686 0.551766 0.159781 H\n0.494686 0.948234 0.840219 H\n0.297187 0.538265 0.713665 H\n0.797187 0.961735 0.286335 H\n0.702813 0.461735 0.286335 H\n0.202813 0.038265 0.713665 H\n0.955643 0.880996 0.346762 H\n0.455643 0.619004 0.653238 H\n0.044357 0.119004 0.653238 H\n0.544357 0.380996 0.346762 H\n0.976609 0.112418 0.375745 H\n0.476609 0.387582 0.624255 H\n0.023391 0.887582 0.624255 H\n0.523391 0.612418 0.375745 H\n0.838547 0.685174 0.063047 H\n0.338547 0.814826 0.936953 H\n0.161453 0.314826 0.936953 H\n0.661453 0.185174 0.063047 H\n0.752640 0.753508 0.995533 C\n0.252640 0.746492 0.004467 C\n0.247360 0.246492 0.004467 C\n0.747360 0.253508 0.995533 C\n0.016911 0.671089 0.594247 C\n0.516911 0.828911 0.405753 C\n0.983089 0.328911 0.405753 C\n0.483089 0.171089 0.594247 C\n0.967223 0.466244 0.738869 N\n0.467223 0.033756 0.261131 N\n0.032777 0.533756 0.261131 N\n0.532777 0.966244 0.738869 N\n0.962837 0.629949 0.715663 N\n0.462837 0.870051 0.284337 N\n0.037163 0.370051 0.284337 N\n0.537163 0.129949 0.715663 N\n0.794146 0.889064 0.958584 O\n0.294146 0.610936 0.041416 O\n0.205854 0.110936 0.041416 O\n0.705854 0.389064 0.958584 O\n0.615588 0.697993 0.958110 O\n0.115588 0.802007 0.041890 O\n0.384412 0.302007 0.041890 O\n0.884412 0.197993 0.958110 O\n0.026734 0.816541 0.546378 O\n0.526734 0.683459 0.453622 O\n0.973266 0.183459 0.453622 O\n0.473266 0.316541 0.546378 O\n0.918556 0.964478 0.281922 O\n0.418556 0.535522 0.718078 O\n0.081444 0.035522 0.718078 O\n0.581444 0.464478 0.281922 O\n",
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"formula_full": "Cu2 H28 C8 N8 O16",
"formula_reduced": "CuH14C4(NO2)4",
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"updated_at": "2021-11-28T01:36:52.138000Z",
"spacegroup": 14
},
{
"id": "mp-675651",
"created_at": "2022-09-04T14:45:10.441351Z",
"structure_string": "Mg2 P2 S6\n1.0\n5.288845 3.054321 0.000000\n-5.288845 3.054321 0.000000\n0.000000 2.025843 6.962238\nMg P S\n2 2 6\ndirect\n0.666990 0.333010 0.000000 Mg\n0.333010 0.666990 0.000000 Mg\n0.052891 0.052891 0.841330 P\n0.947109 0.947109 0.158670 P\n0.754959 0.754959 0.764620 S\n0.245041 0.245041 0.235380 S\n0.078261 0.401362 0.764314 S\n0.401362 0.078261 0.764314 S\n0.921739 0.598638 0.235686 S\n0.598638 0.921739 0.235686 S\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Mg-P-S",
"density": 2.236465104721242,
"density_atomic": 0.04445755981855729,
"volume": 224.93362300613362,
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"formula_full": "Mg2 P2 S6",
"formula_reduced": "MgPS3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "mp-1183525",
"created_at": "2022-09-04T14:45:10.442158Z",
"structure_string": "Ba2 Ce6\n1.0\n3.609654 -6.252103 0.000000\n3.609654 6.252103 0.000000\n0.000000 0.000000 5.927466\nBa Ce\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.133516 0.267031 0.250000 Ce\n0.732969 0.866484 0.250000 Ce\n0.133516 0.866484 0.250000 Ce\n0.866484 0.732969 0.750000 Ce\n0.267031 0.133516 0.750000 Ce\n0.866484 0.133516 0.750000 Ce\n",
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"formula_full": "Ba2 Ce6",
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{
"id": "mp-1214061",
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"structure_string": "Ca2 P4 H2 O16\n1.0\n5.744105 -0.159561 -0.673446\n-2.860773 5.745310 -0.233804\n0.013480 0.219551 12.531399\nCa P H O\n2 4 2 16\ndirect\n0.459622 0.234347 0.405393 Ca\n0.540378 0.765653 0.594607 Ca\n0.029252 0.275913 0.598228 P\n0.970748 0.724087 0.401772 P\n0.237067 0.377942 0.133457 P\n0.762933 0.622058 0.866543 P\n0.568113 0.998020 0.249852 H\n0.431887 0.001980 0.750148 H\n0.343049 0.222626 0.083940 O\n0.656951 0.777374 0.916060 O\n0.097951 0.506622 0.666862 O\n0.902049 0.493378 0.333138 O\n0.013542 0.092852 0.679672 O\n0.986458 0.907148 0.320328 O\n0.357197 0.628832 0.096126 O\n0.642803 0.371168 0.903874 O\n0.940616 0.268132 0.091335 O\n0.059384 0.731868 0.908665 O\n0.256157 0.337065 0.530905 O\n0.743843 0.662935 0.469095 O\n0.759172 0.172627 0.526601 O\n0.240828 0.827373 0.473399 O\n0.303006 0.384776 0.255587 O\n0.696994 0.615224 0.744413 O\n",
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],
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"density": 1.8777544586241584,
"density_atomic": 0.058736096918918,
"volume": 408.6073344834387,
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"formula_full": "Ca2 P4 H2 O16",
"formula_reduced": "CaP2HO8",
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"energy": -153.78826888999998,
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},
{
"id": "mp-1080033",
"created_at": "2022-09-04T14:45:10.449196Z",
"structure_string": "Si3 Ni3 Pd3\n1.0\n3.063495 -5.306129 0.000000\n3.063495 5.306129 0.000000\n0.000000 0.000000 3.487151\nSi Ni Pd\n3 3 3\ndirect\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.746642 0.746642 0.000000 Ni\n0.253358 0.000000 0.000000 Ni\n0.000000 0.253358 0.000000 Ni\n0.400071 0.400071 0.500000 Pd\n0.599929 0.000000 0.500000 Pd\n0.000000 0.599929 0.500000 Pd\n",
"nsites": 9,
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],
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"density": 8.489444479237635,
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"formula_full": "Si3 Ni3 Pd3",
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"updated_at": "2021-11-28T01:36:46.758000Z",
"spacegroup": 189
},
{
"id": "mp-7548",
"created_at": "2022-09-04T14:45:10.461971Z",
"structure_string": "Ba2 Se6\n1.0\n7.420792 0.000000 0.000000\n0.000000 7.420792 0.000000\n0.000000 0.000000 4.298563\nBa Se\n2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.808151 0.691849 0.486987 Se\n0.308151 0.808151 0.513013 Se\n0.000000 0.500000 0.178669 Se\n0.500000 0.000000 0.821331 Se\n0.191849 0.308151 0.486987 Se\n0.691849 0.191849 0.513013 Se\n",
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"formula_full": "Ba2 Se6",
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"spacegroup": 113
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{
"id": "mp-758582",
"created_at": "2022-09-04T14:45:10.468808Z",
"structure_string": "Li10 Cr10 O24\n1.0\n5.068492 0.000000 0.000000\n-2.522157 -4.417699 0.000000\n-1.552870 0.027559 -19.464234\nLi Cr O\n10 10 24\ndirect\n0.157971 0.828031 0.501910 Li\n0.096605 0.177907 0.247432 Li\n0.865767 0.494664 0.624564 Li\n0.654300 0.822322 0.002489 Li\n0.910541 0.820646 0.748760 Li\n0.235662 0.491426 0.748761 Li\n0.376484 0.502711 0.125041 Li\n0.830810 0.177315 0.501451 Li\n0.418373 0.823993 0.247366 Li\n0.331591 0.179220 0.002437 Li\n0.626312 0.495897 0.874685 Cr\n0.953969 0.165418 0.875141 Cr\n0.290945 0.830094 0.875258 Cr\n0.214829 0.174422 0.624924 Cr\n0.557567 0.840607 0.625165 Cr\n0.123895 0.497506 0.374963 Cr\n0.459107 0.168051 0.374913 Cr\n0.787808 0.825567 0.374900 Cr\n0.709341 0.169868 0.124848 Cr\n0.043260 0.835559 0.124829 Cr\n0.613296 0.830621 0.821301 O\n0.643067 0.157596 0.928251 O\n0.308389 0.490246 0.929709 O\n0.497514 0.130400 0.571252 O\n0.247759 0.870530 0.676499 O\n0.122181 0.845628 0.321800 O\n0.535677 0.521582 0.679308 O\n0.140386 0.157080 0.428111 O\n0.808142 0.490819 0.429667 O\n0.997168 0.118255 0.069744 O\n0.948802 0.497707 0.820329 O\n0.257622 0.164260 0.822118 O\n0.208032 0.480600 0.572854 O\n0.755820 0.887491 0.180108 O\n0.972409 0.845589 0.928119 O\n0.865203 0.878653 0.569702 O\n0.044295 0.503005 0.175736 O\n0.917558 0.141930 0.681227 O\n0.433510 0.491324 0.320361 O\n0.767318 0.158473 0.321960 O\n0.708608 0.503086 0.074020 O\n0.473271 0.845182 0.428323 O\n0.381974 0.887338 0.069630 O\n0.370525 0.118383 0.180015 O\n",
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"formula_full": "Li10 Cr10 O24",
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{
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"created_at": "2022-09-04T14:45:10.469919Z",
"structure_string": "Tl1 V5 S8\n1.0\n1.631047 8.786996 0.000000\n-1.631047 8.786996 0.000000\n0.000000 2.170833 8.271607\nTl V S\n1 5 8\ndirect\n0.985469 0.014531 0.000000 Tl\n0.815352 0.888204 0.496823 V\n0.111796 0.184648 0.503177 V\n0.463262 0.536738 0.500000 V\n0.174010 0.247788 0.141395 V\n0.752212 0.825990 0.858605 V\n0.037339 0.111184 0.320626 S\n0.888816 0.962661 0.679374 S\n0.378915 0.451303 0.320036 S\n0.548697 0.621085 0.679964 S\n0.704334 0.777888 0.339961 S\n0.222112 0.295666 0.660039 S\n0.624084 0.697398 0.999815 S\n0.302602 0.375916 0.000185 S\n",
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"density": 5.011863006683718,
"density_atomic": 0.05904746310302062,
"volume": 237.09740036712634,
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"formula_full": "Tl1 V5 S8",
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{
"id": "mp-1026594",
"created_at": "2022-09-04T14:45:10.472680Z",
"structure_string": "Rb1 Hf1 Mg14\n1.0\n6.634868 -0.000000 -0.000000\n-3.317434 5.745963 0.000000\n-0.000000 -0.000000 10.345807\nRb Hf Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Rb\n0.166667 0.333333 0.625000 Hf\n0.173044 0.836522 0.125000 Mg\n0.168058 0.834029 0.625000 Mg\n0.663478 0.326956 0.125000 Mg\n0.665971 0.331942 0.625000 Mg\n0.663478 0.836522 0.125000 Mg\n0.665971 0.834029 0.625000 Mg\n0.336972 0.163028 0.389217 Mg\n0.336972 0.163028 0.860783 Mg\n0.336972 0.673945 0.389217 Mg\n0.336972 0.673945 0.860783 Mg\n0.826055 0.163028 0.389217 Mg\n0.826055 0.163028 0.860783 Mg\n0.833333 0.666667 0.372971 Mg\n0.833333 0.666667 0.877029 Mg\n",
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{
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}