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"structure_string": "Li2 Ni1 P4 O12\n1.0\n5.102090 0.189836 0.238407\n-2.265140 6.464248 0.182644\n-0.868523 -2.756539 6.462748\nLi Ni P O\n2 1 4 12\ndirect\n0.665048 0.726455 0.569896 Li\n0.334953 0.273546 0.430104 Li\n0.000000 0.000000 0.000000 Ni\n0.341565 0.795427 0.208670 P\n0.860887 0.420194 0.228114 P\n0.139114 0.579807 0.771887 P\n0.658436 0.204574 0.791330 P\n0.285465 0.995334 0.186212 O\n0.934873 0.339811 0.735298 O\n0.029415 0.266259 0.199312 O\n0.696090 0.438294 0.390093 O\n0.303911 0.561707 0.609907 O\n0.714535 0.004667 0.813788 O\n0.065128 0.660189 0.264702 O\n0.660602 0.360293 0.014488 O\n0.339399 0.639708 0.985512 O\n0.598516 0.833454 0.348683 O\n-0.029414 0.733741 0.800687 O\n0.401484 0.166547 0.651317 O\n",
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"structure_string": "Ti2 Ni2 P4 O16\n1.0\n0.000000 4.808219 0.020906\n5.792454 0.000000 0.000000\n0.000000 -0.163441 -9.841939\nTi Ni P O\n2 2 4 16\ndirect\n0.546924 0.250000 0.229064 Ti\n0.453076 0.749999 0.770936 Ti\n0.055342 0.749999 0.272761 Ni\n0.944658 0.250000 0.727239 Ni\n0.583717 0.749999 0.094030 P\n0.126530 0.250000 0.411497 P\n0.873470 0.749999 0.588502 P\n0.416283 0.250000 0.905970 P\n0.269137 0.039543 0.831886 O\n0.269137 0.460457 0.831886 O\n0.723266 0.546385 0.665420 O\n0.723266 0.953614 0.665420 O\n0.184985 0.749999 0.628045 O\n0.172899 0.250000 0.562275 O\n0.827101 0.749999 0.437725 O\n0.730863 0.539542 0.168113 O\n0.276734 0.453614 0.334580 O\n0.276734 0.046385 0.334580 O\n0.727883 0.250000 0.892881 O\n0.730863 0.960457 0.168113 O\n0.272118 0.749999 0.107118 O\n0.342178 0.250000 0.058352 O\n0.815015 0.250000 0.371955 O\n0.657823 0.749999 0.941648 O\n",
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"nelements": 4,
"elements": [
"V",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-V",
"density": 4.184976178570542,
"density_atomic": 0.08396118246757724,
"volume": 666.9748847525482,
"volume_molar": 7.172529713151112,
"formula_full": "V8 Cd4 P8 O36",
"formula_reduced": "V2CdP2O9",
"formula_anonymous": "AB2C2D9",
"energy_above_hull": 2.881858617857143,
"spacegroup": 62
}
]
}