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{
"id": "jvasp-40183",
"created_at": "2022-09-04T14:38:16.909107Z",
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{
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"structure_string": "Li4 Mn2 P4 O16\n1.0\n4.618818 0.029829 -1.140928\n-0.860385 7.215592 -3.493020\n0.021478 -0.041446 8.626390\nLi Mn P O\n4 2 4 16\ndirect\n0.117073 0.912924 0.684027 Li\n0.363188 0.589265 0.392446 Li\n0.636813 0.410734 0.607554 Li\n0.882930 0.087076 0.315974 Li\n0.274039 0.762647 0.035693 Mn\n0.725963 0.237353 0.964308 Mn\n0.864142 0.682383 0.237226 P\n0.685142 0.800481 0.805649 P\n0.135859 0.317617 0.762774 P\n0.314859 0.199518 0.194351 P\n0.379825 0.336845 0.387939 O\n0.979012 0.261393 0.568862 O\n0.996387 0.183078 0.819988 O\n0.530629 0.702265 0.211170 O\n0.448554 0.015926 0.177446 O\n0.449715 0.285755 0.095704 O\n0.620177 0.663154 0.612060 O\n0.020990 0.738607 0.431139 O\n0.551447 0.984074 0.822553 O\n0.469370 0.297734 0.788829 O\n0.003616 0.816922 0.180011 O\n0.914887 0.479637 0.121522 O\n0.085115 0.520361 0.878477 O\n0.025088 0.840716 0.876835 O\n0.550286 0.714244 0.904296 O\n0.974915 0.159283 0.123165 O\n",
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{
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"structure_string": "Ba1 Ni2 As2 O8\n1.0\n4.739554 -0.025583 6.859734\n2.120505 4.238805 6.859735\n-0.041658 -0.025587 8.337721\nBa Ni As O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.831060 0.831059 0.831060 Ni\n0.168940 0.168940 0.168941 Ni\n0.573878 0.573877 0.573878 As\n0.426122 0.426122 0.426122 As\n0.881027 0.212476 0.560970 O\n0.212476 0.560968 0.881029 O\n0.560970 0.881027 0.212476 O\n0.118973 0.787523 0.439031 O\n0.787524 0.439031 0.118972 O\n0.354039 0.354039 0.354039 O\n0.645961 0.645960 0.645961 O\n0.439030 0.118972 0.787525 O\n",
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"created_at": "2022-09-04T14:38:13.796451Z",
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"structure_string": "Ba2 Tl1 Ni2 O7\n1.0\n0.000000 3.645629 -0.000484\n3.645637 0.000000 0.000000\n0.000000 -0.001569 -13.242121\nBa Tl Ni O\n2 1 2 7\ndirect\n0.000002 0.000000 0.283577 Ba\n-0.000015 0.000000 0.716426 Ba\n0.499985 0.500000 0.500004 Tl\n0.500012 0.500000 0.094501 Ni\n0.500026 0.500000 0.905507 Ni\n-0.000002 0.000000 0.500002 O\n0.500010 0.000000 0.119527 O\n0.000014 0.500000 0.119506 O\n0.499968 0.000000 0.880499 O\n0.000009 0.500000 0.880478 O\n0.500001 0.500000 0.341691 O\n0.499985 0.500000 0.658315 O\n",
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"structure_string": "Na4 P4 Pb2 O14\n1.0\n5.518527 -0.037081 0.038553\n-2.246913 6.583789 -0.001542\n-1.049652 -3.124411 8.826472\nNa P Pb O\n4 4 2 14\ndirect\n0.352517 0.625554 0.770747 Na\n0.083342 0.281106 0.998830 Na\n0.916660 0.718894 0.001170 Na\n0.647484 0.374446 0.229253 Na\n0.479859 0.859460 0.155529 P\n0.746465 0.359024 0.637249 P\n0.253537 0.640976 0.362750 P\n0.520142 0.140540 0.844471 P\n0.866210 0.870986 0.626825 Pb\n0.133791 0.129014 0.373175 Pb\n0.768423 0.970797 0.153375 O\n0.984059 0.300924 0.673961 O\n0.669496 0.348175 0.976067 O\n0.498100 0.800834 0.313694 O\n0.330506 0.651825 0.023933 O\n0.785460 0.589496 0.737534 O\n0.501901 0.199166 0.686306 O\n0.330729 0.014337 0.172964 O\n0.231578 0.029203 0.846624 O\n0.015943 0.699076 0.326039 O\n0.214541 0.410504 0.262465 O\n0.349946 0.682324 0.529801 O\n0.650055 0.317676 0.470199 O\n0.669273 0.985663 0.827035 O\n",
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{
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"structure_string": "Ca4 Co2 Si4 O14\n1.0\n7.850633 -0.000000 -0.000000\n0.000000 7.850633 -0.000000\n0.000000 0.000000 5.032264\nCa Co Si O\n4 2 4 14\ndirect\n0.167905 0.332095 0.497746 Ca\n0.832095 0.667905 0.497746 Ca\n0.667905 0.167905 0.502253 Ca\n0.332095 0.832095 0.502253 Ca\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.858510 0.358510 0.933938 Si\n0.641489 0.858510 0.066061 Si\n0.358510 0.141490 0.066061 Si\n0.141490 0.641489 0.933938 Si\n0.000000 0.500000 0.816136 O\n0.500000 0.000000 0.183863 O\n0.642030 0.857969 0.745489 O\n0.857969 0.357969 0.254510 O\n0.082407 0.815420 0.776360 O\n0.184579 0.082407 0.223639 O\n0.315421 0.582407 0.776360 O\n0.917593 0.184579 0.776360 O\n0.582407 0.684579 0.223639 O\n0.417593 0.315421 0.223639 O\n0.357969 0.142031 0.745489 O\n0.684579 0.417593 0.776360 O\n0.815420 0.917593 0.223639 O\n0.142031 0.642030 0.254510 O\n",
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"created_at": "2022-09-04T14:37:12.333985Z",
"updated_at": "2022-09-04T14:37:12.334015Z",
"structure_string": "Ca4 Mg2 Si4 O14\n1.0\n7.868724 0.000000 0.000000\n0.000000 7.868724 -0.000000\n0.000000 -0.000000 5.015291\nCa Mg Si O\n4 2 4 14\ndirect\n0.167711 0.332288 0.495221 Ca\n0.332288 0.832288 0.504779 Ca\n0.667711 0.167711 0.504779 Ca\n0.832288 0.667711 0.495221 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.641229 0.858770 0.068110 Si\n0.141230 0.641229 0.931890 Si\n0.358770 0.141230 0.068110 Si\n0.858770 0.358770 0.931890 Si\n0.500000 0.000000 0.186650 O\n0.000000 0.500000 0.813350 O\n0.641548 0.858452 0.745568 O\n0.858452 0.358452 0.254432 O\n0.082168 0.816122 0.780526 O\n0.183877 0.082168 0.219474 O\n0.316122 0.582168 0.780526 O\n0.917831 0.183877 0.780526 O\n0.582168 0.683877 0.219474 O\n0.417832 0.316122 0.219474 O\n0.141548 0.641548 0.254432 O\n0.683877 0.417832 0.780526 O\n0.816122 0.917831 0.219474 O\n0.358452 0.141548 0.745568 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 2.915710966190264,
"density_atomic": 0.0772870053308195,
"volume": 310.53085699556266,
"volume_molar": 7.791918879794621,
"formula_full": "Ca4 Mg2 Si4 O14",
"formula_reduced": "Ca2MgSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.912363465833333,
"spacegroup": 113
}
]
}