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{
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{
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{
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"structure_string": "Si4 O8\n1.0\n5.066477 0.000000 0.000000\n0.000000 5.083702 0.000000\n0.000000 0.000000 7.041767\nSi O\n4 8\ndirect\n0.999565 0.045355 0.624823 Si\n0.499565 0.454645 0.124823 Si\n0.499565 0.954645 0.375177 Si\n0.999565 0.545355 0.875177 Si\n0.447510 0.656060 0.300785 O\n0.947510 0.343940 0.699215 O\n0.447510 0.156060 0.199215 O\n0.302935 0.515782 0.947950 O\n0.802935 0.984218 0.447950 O\n0.947510 0.843940 0.800785 O\n0.302935 0.015782 0.552050 O\n0.802935 0.484218 0.052050 O\n",
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{
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{
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{
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{
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"volume_molar": 12.45423949200655,
"formula_full": "Al12 P12 O48",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -570.98958104,
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"energy_uncorrected": -538.01358104,
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"updated_at": "2021-11-28T01:37:15.327000Z",
"spacegroup": 12
},
{
"id": "mp-1200873",
"created_at": "2022-09-04T14:48:05.149022Z",
"structure_string": "Na4 P8 H20 C4 O24\n1.0\n8.315110 0.000000 -1.228825\n0.000000 8.219791 0.000000\n0.249109 0.000000 9.978415\nNa P H C O\n4 8 20 4 24\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.304983 0.633036 0.326759 P\n0.804983 0.866964 0.826759 P\n0.695017 0.366964 0.673241 P\n0.195017 0.133036 0.173241 P\n0.650363 0.738033 0.252538 P\n0.150363 0.761967 0.752538 P\n0.349637 0.261967 0.747462 P\n0.849637 0.238033 0.247462 P\n0.240053 0.809833 0.162422 H\n0.740053 0.690167 0.662422 H\n0.759947 0.190167 0.837578 H\n0.259947 0.309833 0.337578 H\n0.229243 0.763856 0.508130 H\n0.729243 0.736144 0.008130 H\n0.770757 0.236144 0.491870 H\n0.270757 0.263856 0.991870 H\n0.832713 0.546233 0.240121 H\n0.332713 0.953767 0.740121 H\n0.167287 0.453767 0.759879 H\n0.667287 0.046233 0.259879 H\n0.506299 0.488279 0.226336 H\n0.006299 0.011721 0.726336 H\n0.493701 0.511721 0.773664 H\n0.993701 0.988279 0.273664 H\n0.566364 0.538750 0.398573 H\n0.066364 0.961250 0.898573 H\n0.433636 0.461250 0.601427 H\n0.933636 0.038750 0.101427 H\n0.509267 0.586569 0.301546 C\n0.009267 0.913431 0.801546 C\n0.490733 0.413431 0.698454 C\n0.990733 0.086569 0.198454 C\n0.212269 0.692075 0.188720 O\n0.712269 0.807925 0.688720 O\n0.787731 0.307925 0.811280 O\n0.287731 0.192075 0.311280 O\n0.312393 0.775552 0.432147 O\n0.812393 0.724448 0.932147 O\n0.687607 0.224448 0.567853 O\n0.187607 0.275552 0.067853 O\n0.224652 0.483213 0.375287 O\n0.724652 0.016787 0.875287 O\n0.775348 0.516787 0.624713 O\n0.275348 0.983213 0.124713 O\n0.640574 0.892524 0.334635 O\n0.140574 0.607476 0.834635 O\n0.359426 0.107476 0.665365 O\n0.859426 0.392524 0.165365 O\n0.623856 0.763850 0.099712 O\n0.123856 0.736150 0.599712 O\n0.376144 0.236150 0.900288 O\n0.876144 0.263850 0.400288 O\n0.818770 0.652646 0.294478 O\n0.318770 0.847354 0.794478 O\n0.181230 0.347354 0.705522 O\n0.681230 0.152646 0.205522 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
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"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-P",
"density": 1.921098953922794,
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"formula_full": "Na4 P8 H20 C4 O24",
"formula_reduced": "NaP2H5CO6",
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"updated_at": "2021-11-28T01:38:30.509000Z",
"spacegroup": 14
}
]
}