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{
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{
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{
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{
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"structure_string": "Nd2 Mn1 Fe3 Ge4\n1.0\n4.055625 0.000000 0.000000\n0.000000 4.055625 0.000000\n0.000000 0.000000 10.400694\nNd Mn Fe Ge\n2 1 3 4\ndirect\n0.000000 0.000000 0.994503 Nd\n0.500000 0.500000 0.505497 Nd\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Fe\n0.500000 0.000000 0.250000 Fe\n0.000000 0.500000 0.750000 Fe\n0.500000 0.500000 0.123833 Ge\n0.000000 0.000000 0.636644 Ge\n0.000000 0.000000 0.376167 Ge\n0.500000 0.500000 0.863356 Ge\n",
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{
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{
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"created_at": "2022-09-04T14:46:05.798785Z",
"structure_string": "Pr2 Si4 Ag2\n1.0\n2.144509 -8.823049 0.000000\n2.144509 8.823049 0.000000\n0.000000 0.000000 4.249791\nPr Si Ag\n2 4 2\ndirect\n0.597012 0.402988 0.250000 Pr\n0.402988 0.597012 0.750000 Pr\n0.967467 0.032533 0.250000 Si\n0.032533 0.967467 0.750000 Si\n0.835316 0.164684 0.250000 Si\n0.164684 0.835316 0.750000 Si\n0.251646 0.748354 0.250000 Ag\n0.748354 0.251646 0.750000 Ag\n",
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"formula_full": "Pr2 Si4 Ag2",
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{
"id": "mp-772546",
"created_at": "2022-09-04T14:46:00.987913Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.813055 0.000000 0.000000\n-0.046153 8.979896 0.000000\n-0.026938 -0.026310 10.351717\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.247845 0.917797 0.879490 Na\n0.250293 0.917592 0.380646 Na\n0.000682 0.741954 0.623929 Na\n0.499287 0.741660 0.623725 Na\n0.002015 0.740762 0.124321 Na\n0.498196 0.740611 0.124010 Na\n0.502003 0.258143 0.875039 Na\n0.501489 0.259225 0.377438 Na\n0.998639 0.258815 0.377493 Na\n0.751794 0.084219 0.119709 Na\n0.991987 0.267468 0.877873 Li\n0.752846 0.084765 0.622605 Li\n0.749579 0.637176 0.887850 Mn\n0.750087 0.637478 0.389772 Mn\n0.248896 0.359249 0.612692 Mn\n0.247788 0.360934 0.109132 Mn\n0.245885 0.585627 0.850312 P\n0.249982 0.588267 0.351812 P\n0.753032 0.404591 0.649991 P\n0.749811 0.411417 0.146651 P\n0.755773 0.944785 0.864287 C\n0.750063 0.943977 0.371714 C\n0.248339 0.061135 0.633211 C\n0.249051 0.060942 0.131533 C\n0.250578 0.917152 0.643817 O\n0.250805 0.916946 0.142049 O\n0.750175 0.883501 0.978366 O\n0.750628 0.890206 0.488680 O\n0.749220 0.859453 0.762436 O\n0.750473 0.853793 0.272530 O\n0.065599 0.680786 0.890909 O\n0.432432 0.673819 0.893487 O\n0.066853 0.680515 0.392010 O\n0.434187 0.681015 0.392142 O\n0.248632 0.570226 0.700100 O\n0.750368 0.562478 0.588516 O\n0.249444 0.569716 0.201632 O\n0.749776 0.569412 0.086331 O\n0.236378 0.426345 0.908867 O\n0.761959 0.423504 0.800551 O\n0.250302 0.431684 0.414082 O\n0.752938 0.429152 0.296887 O\n0.568226 0.311193 0.612303 O\n0.932158 0.310657 0.606323 O\n0.564838 0.319746 0.106891 O\n0.931177 0.319400 0.102903 O\n0.245159 0.145252 0.735807 O\n0.248407 0.144706 0.234357 O\n0.249717 0.122773 0.519500 O\n0.247964 0.123079 0.018122 O\n0.767049 0.088478 0.851001 O\n0.749202 0.086423 0.354168 O\n",
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"created_at": "2022-09-04T14:46:01.291124Z",
"structure_string": "K8 Zr4 O12\n1.0\n5.950967 0.000000 0.000000\n0.000000 7.074659 0.000000\n0.000000 0.000000 10.609436\nK Zr O\n8 4 12\ndirect\n0.235405 0.614693 0.914346 K\n0.235405 0.614693 0.585654 K\n0.764595 0.385307 0.085654 K\n0.264595 0.114693 0.414346 K\n0.264595 0.114693 0.085654 K\n0.764595 0.385307 0.414346 K\n0.735405 0.885307 0.585654 K\n0.735405 0.885307 0.914346 K\n0.279580 0.159076 0.750000 Zr\n0.779580 0.340924 0.750000 Zr\n0.220420 0.659076 0.250000 Zr\n0.720420 0.840924 0.250000 Zr\n0.983149 0.770448 0.378441 O\n0.483149 0.729552 0.121559 O\n0.516851 0.270448 0.621559 O\n0.016851 0.229552 0.878441 O\n0.016851 0.229552 0.621559 O\n0.516851 0.270448 0.878441 O\n0.483149 0.729552 0.378441 O\n0.983149 0.770448 0.121559 O\n0.158415 0.390586 0.250000 O\n0.841585 0.609414 0.750000 O\n0.341585 0.890586 0.750000 O\n0.658415 0.109414 0.250000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Zr",
"O"
],
"chemical_system": "K-O-Zr",
"density": 3.23311261630864,
"density_atomic": 0.05373111968717794,
"volume": 446.668525423028,
"volume_molar": 11.207919721496303,
"formula_full": "K8 Zr4 O12",
"formula_reduced": "K2ZrO3",
"formula_anonymous": "AB2C3",
"energy": -169.29169761,
"energy_per_atom": -7.05382073375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.04769761,
"band_gap": 3.6617,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.407000Z",
"spacegroup": 62
},
{
"id": "mp-1080256",
"created_at": "2022-09-04T14:46:01.537483Z",
"structure_string": "Ce8 Se16\n1.0\n-7.729953 7.729953 6.967952\n7.729953 -7.729953 6.967952\n7.729953 7.729953 -6.967952\nCe Se\n8 16\ndirect\n0.119612 0.886370 0.641556 Ce\n0.244814 0.478057 0.358444 Ce\n0.755186 0.113630 0.233242 Ce\n0.880388 0.521943 0.766758 Ce\n0.113630 0.755186 0.233242 Ce\n0.521943 0.880388 0.766758 Ce\n0.478057 0.244814 0.358444 Ce\n0.886370 0.119612 0.641556 Ce\n0.372302 0.372302 0.290843 Se\n0.081458 0.081458 0.709157 Se\n0.918542 0.627698 0.000000 Se\n0.627698 0.918542 0.000000 Se\n0.000000 0.715501 0.715501 Se\n0.000000 0.284499 0.284499 Se\n0.284499 0.000000 0.284499 Se\n0.715501 0.000000 0.715501 Se\n0.377144 0.983442 0.746053 Se\n0.237389 0.631091 0.253947 Se\n0.762611 0.016558 0.393702 Se\n0.622856 0.368909 0.606298 Se\n0.016558 0.762611 0.393702 Se\n0.368909 0.622856 0.606298 Se\n0.631091 0.237389 0.253947 Se\n0.983442 0.377144 0.746053 Se\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.3773272158271137,
"density_atomic": 0.014410942769904265,
"volume": 1665.40110409164,
"volume_molar": 41.78866612791362,
"formula_full": "Ce8 Se16",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -137.03699941,
"energy_per_atom": -5.709874975416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.48499941,
"band_gap": 0.977,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.179000Z",
"spacegroup": 121
}
]
}