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{
"id": "mp-756499",
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"structure_string": "Ta4 O14\n1.0\n0.000000 5.335518 5.335518\n5.335518 0.000000 5.335518\n5.335518 5.335518 0.000000\nTa O\n4 14\ndirect\n0.125000 0.625000 0.625000 Ta\n0.625000 0.125000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.625000 0.625000 0.625000 Ta\n0.315930 0.315930 0.684070 O\n0.684070 0.684070 0.315930 O\n0.315930 0.684070 0.315930 O\n0.684070 0.315930 0.684070 O\n0.684070 0.315930 0.315930 O\n0.315930 0.684070 0.684070 O\n0.934070 0.934070 0.565930 O\n0.565930 0.565930 0.934070 O\n0.934070 0.565930 0.934070 O\n0.565930 0.934070 0.565930 O\n0.565930 0.934070 0.934070 O\n0.934070 0.565930 0.565930 O\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:48:05.267641Z",
"structure_string": "Cs2 Tl1 As1 I6\n1.0\n0.000000 6.208958 6.208958\n6.208958 0.000000 6.208958\n6.208958 6.208958 0.000000\nCs Tl As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.767278 0.232722 0.232722 I\n0.232722 0.232722 0.767278 I\n0.232722 0.767278 0.767278 I\n0.232722 0.767278 0.232722 I\n0.767278 0.232722 0.767278 I\n0.767278 0.767278 0.232722 I\n",
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{
"id": "mp-1247282",
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{
"id": "mp-1206081",
"created_at": "2022-09-04T14:48:05.330119Z",
"structure_string": "Tm2 Sn2 Pt4\n1.0\n-2.368393 -4.102178 0.000000\n-2.368393 4.102178 0.000000\n0.000000 0.000000 -8.456086\nTm Sn Pt\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.410211 Pt\n0.333333 0.666667 0.589789 Pt\n0.333333 0.666667 0.910211 Pt\n0.666667 0.333333 0.089789 Pt\n",
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{
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"created_at": "2022-09-04T14:48:05.514206Z",
"structure_string": "Zn2 Ag4 O8\n1.0\n-3.230319 3.381157 4.113518\n3.230319 -3.381157 4.113518\n3.230319 3.381157 -4.113518\nZn Ag O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.598896 0.848896 0.750000 Ag\n0.401104 0.151104 0.250000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.799531 0.249957 0.549574 O\n0.260136 0.719679 0.959543 O\n0.200383 0.249957 0.950426 O\n0.260136 0.300593 0.540457 O\n0.739864 0.699407 0.459543 O\n0.739864 0.280321 0.040457 O\n0.799617 0.750043 0.049574 O\n0.200469 0.750043 0.450426 O\n",
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{
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{
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"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": [
"Na",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-P",
"density": 1.921098953922794,
"density_atomic": 0.08765195319541277,
"volume": 684.5255332329557,
"volume_molar": 6.870515191571529,
"formula_full": "Na4 P8 H20 C4 O24",
"formula_reduced": "NaP2H5CO6",
"formula_anonymous": "ABC2D5E6",
"energy": -373.01438063,
"energy_per_atom": -6.216906343833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.52638063,
"band_gap": 5.6578,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.509000Z",
"spacegroup": 14
}
]
}