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{
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{
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"structure_string": "Li4 Co4 P8 O28\n1.0\n13.478501 0.000000 0.000000\n0.000000 5.089162 0.000000\n0.000000 4.900981 8.355062\nLi Co P O\n4 4 8 28\ndirect\n0.367902 0.047820 0.353775 Li\n0.132098 0.047820 0.853775 Li\n0.632098 0.952180 0.646225 Li\n0.867902 0.952180 0.146225 Li\n0.671860 0.034061 0.261664 Co\n0.328140 0.965939 0.738336 Co\n0.828140 0.034061 0.761664 Co\n0.171860 0.965939 0.238336 Co\n0.962794 0.521526 0.777440 P\n0.462794 0.478474 0.722560 P\n0.037206 0.478474 0.222560 P\n0.680118 0.721069 0.040520 P\n0.180118 0.278931 0.459480 P\n0.819882 0.721069 0.540520 P\n0.319882 0.278931 0.959480 P\n0.537206 0.521526 0.277440 P\n0.230724 0.169028 0.357212 O\n0.113044 0.743044 0.134980 O\n0.806776 0.937434 0.360698 O\n0.713495 0.398900 0.081463 O\n0.441143 0.221268 0.682780 O\n0.068778 0.426085 0.797329 O\n0.431222 0.426085 0.297329 O\n0.306776 0.062566 0.139302 O\n0.058857 0.221268 0.182780 O\n0.568778 0.573915 0.702671 O\n0.269276 0.169028 0.857212 O\n0.558857 0.778732 0.317220 O\n0.386956 0.743044 0.634980 O\n0.941143 0.778732 0.817220 O\n0.063789 0.312529 0.415807 O\n0.436211 0.312529 0.915807 O\n0.563789 0.687471 0.084193 O\n0.286505 0.601100 0.918537 O\n0.931222 0.573915 0.202671 O\n0.693224 0.937434 0.860698 O\n0.886956 0.256956 0.865020 O\n0.613044 0.256956 0.365020 O\n0.936211 0.687471 0.584193 O\n0.786505 0.398900 0.581463 O\n0.730724 0.830972 0.142788 O\n0.193224 0.062566 0.639302 O\n0.213495 0.601100 0.418537 O\n0.769276 0.830972 0.642788 O\n",
"nsites": 44,
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"elements": [
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"density_atomic": 0.0767741697489711,
"volume": 573.1094213570401,
"volume_molar": 7.8439672870323776,
"formula_full": "Li4 Co4 P8 O28",
"formula_reduced": "LiCoP2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 14
},
{
"id": "mp-6524",
"created_at": "2022-09-04T14:43:58.848444Z",
"structure_string": "Ca1 Mg3 C4 O12\n1.0\n3.826836 -4.807224 0.000000\n3.826836 4.807224 0.000000\n-2.211939 0.000000 5.732487\nCa Mg C O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.457459 0.542541 Mg\n0.542541 0.000000 0.457459 Mg\n0.457459 0.542541 0.000000 Mg\n0.500000 0.043349 0.956651 C\n0.956651 0.500000 0.043349 C\n0.043349 0.956651 0.500000 C\n0.500000 0.500000 0.500000 C\n0.380646 0.191519 0.974973 O\n0.025027 0.808481 0.619354 O\n0.808481 0.619354 0.025027 O\n0.619354 0.025027 0.808481 O\n0.634967 0.365033 0.500000 O\n0.365033 0.500000 0.634967 O\n0.500000 0.634967 0.365033 O\n0.907902 0.092098 0.500000 O\n0.092098 0.500000 0.907902 O\n0.500000 0.907902 0.092098 O\n0.191519 0.974973 0.380646 O\n0.974973 0.380646 0.191519 O\n",
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"formula_full": "Ca1 Mg3 C4 O12",
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"formula_anonymous": "AB3C4D12",
"energy": -153.23153863,
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"spacegroup": 155
},
{
"id": "mp-1023169",
"created_at": "2022-09-04T14:45:28.530759Z",
"structure_string": "Mg12 Mn2 Cu2\n1.0\n4.840003 0.000000 0.000000\n0.000000 6.169200 0.000000\n0.000000 0.000000 10.577263\nMg Mn Cu\n12 2 2\ndirect\n0.500000 0.248220 0.583365 Mg\n0.500000 0.751780 0.583365 Mg\n0.000000 0.248199 0.411700 Mg\n0.000000 0.751801 0.411700 Mg\n0.000000 0.000000 0.671095 Mg\n0.000000 0.000000 0.172366 Mg\n0.500000 0.748220 0.083365 Mg\n0.500000 0.251780 0.083365 Mg\n0.000000 0.748199 0.911700 Mg\n0.000000 0.251801 0.911700 Mg\n0.000000 0.500000 0.171095 Mg\n0.000000 0.500000 0.672366 Mg\n0.500000 0.000000 0.832525 Mn\n0.500000 0.500000 0.332525 Mn\n0.500000 0.000000 0.333887 Cu\n0.500000 0.500000 0.833887 Cu\n",
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"elements": [
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"Cu"
],
"chemical_system": "Cu-Mg-Mn",
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"volume": 315.82593011381675,
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"formula_full": "Mg12 Mn2 Cu2",
"formula_reduced": "Mg6MnCu",
"formula_anonymous": "ABC6",
"energy": -43.79818589,
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"updated_at": "2021-11-28T01:36:59.270000Z",
"spacegroup": 38
},
{
"id": "mp-545512",
"created_at": "2022-09-04T14:47:21.482705Z",
"structure_string": "Ca2 O2\n1.0\n2.003751 -3.470599 0.000000\n2.003751 3.470599 0.000000\n0.000000 0.000000 4.817713\nCa O\n2 2\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n",
"nsites": 4,
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"elements": [
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"density": 2.779379519041981,
"density_atomic": 0.05969540205115123,
"volume": 67.0068357454485,
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"formula_full": "Ca2 O2",
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"energy": -26.87104716,
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"updated_at": "2021-11-28T01:38:03.240000Z",
"spacegroup": 194
},
{
"id": "mp-1221139",
"created_at": "2022-09-04T14:44:26.285624Z",
"structure_string": "Na4 Te1 Se1\n1.0\n5.007416 0.000000 0.000000\n0.000000 5.007416 0.000000\n0.000000 0.000000 7.113163\nNa Te Se\n4 1 1\ndirect\n0.500000 0.000000 0.761359 Na\n0.000000 0.500000 0.238641 Na\n0.500000 0.000000 0.238641 Na\n0.000000 0.500000 0.761359 Na\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "mp-770885",
"created_at": "2022-09-04T14:46:59.740298Z",
"structure_string": "Li12 Fe4 O12\n1.0\n11.276197 0.000000 0.000000\n0.000000 5.415262 0.000000\n0.000000 2.992994 4.879278\nLi Fe O\n12 4 12\ndirect\n0.239749 0.453538 0.710861 Li\n0.494414 0.506139 0.764511 Li\n0.994414 0.493861 0.735489 Li\n0.739749 0.546462 0.789139 Li\n0.623739 0.919386 0.338813 Li\n0.123739 0.080614 0.161187 Li\n0.876261 0.919386 0.838813 Li\n0.376261 0.080614 0.661187 Li\n0.260251 0.453538 0.210861 Li\n0.005586 0.506139 0.264511 Li\n0.505586 0.493861 0.235489 Li\n0.760251 0.546462 0.289139 Li\n0.360469 0.930662 0.234744 Fe\n0.860469 0.069338 0.265256 Fe\n0.139531 0.930662 0.734744 Fe\n0.639531 0.069338 0.765256 Fe\n0.368916 0.521424 0.450985 O\n0.988885 0.822178 0.345017 O\n0.749145 0.974597 0.061614 O\n0.131084 0.521424 0.950985 O\n0.249145 0.025403 0.438386 O\n0.511115 0.822178 0.845017 O\n0.488885 0.177822 0.154983 O\n0.750855 0.974597 0.561614 O\n0.868916 0.478576 0.049015 O\n0.250855 0.025403 0.938386 O\n0.011115 0.177822 0.654983 O\n0.631084 0.478576 0.549015 O\n",
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"formula_full": "Li12 Fe4 O12",
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{
"id": "mp-752694",
"created_at": "2022-09-04T14:47:17.781065Z",
"structure_string": "Li4 V2 Si8 O22\n1.0\n4.853210 5.402450 0.000000\n-4.853210 5.402450 0.000000\n0.000000 1.680551 8.047933\nLi V Si O\n4 2 8 22\ndirect\n0.919184 0.080816 0.750000 Li\n0.646726 0.353274 0.750000 Li\n0.353274 0.646726 0.250000 Li\n0.080816 0.919184 0.250000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.655519 0.778724 0.657741 Si\n0.778724 0.655519 0.157741 Si\n0.250491 0.842905 0.563068 Si\n0.157095 0.749509 0.936932 Si\n0.842905 0.250491 0.063068 Si\n0.749509 0.157095 0.436932 Si\n0.221276 0.344481 0.842259 Si\n0.344481 0.221276 0.342259 Si\n0.761289 0.942541 0.529915 O\n0.601319 0.859629 0.835465 O\n0.942541 0.761289 0.029915 O\n0.859629 0.601319 0.335465 O\n0.789567 0.587544 0.673607 O\n0.587544 0.789567 0.173607 O\n0.460846 0.748906 0.587590 O\n0.846831 0.269151 0.552113 O\n0.748906 0.460846 0.087590 O\n0.132891 0.867109 0.750000 O\n0.730849 0.153169 0.947887 O\n0.269151 0.846831 0.052113 O\n0.867109 0.132891 0.250000 O\n0.251094 0.539154 0.912410 O\n0.153169 0.730849 0.447887 O\n0.539154 0.251094 0.412410 O\n0.412456 0.210433 0.826393 O\n0.210433 0.412456 0.326393 O\n0.140371 0.398681 0.664535 O\n0.057459 0.238711 0.970085 O\n0.398681 0.140371 0.164535 O\n0.238711 0.057459 0.470085 O\n",
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{
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{
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{
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]
}