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{
"id": "mp-23276",
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"structure_string": "In32 Cl32\n1.0\n12.550948 0.000000 0.000000\n0.000000 12.550948 0.000000\n0.000000 0.000000 12.550948\nIn Cl\n32 32\ndirect\n0.248454 0.222689 0.973501 In\n0.973501 0.248454 0.222689 In\n0.222689 0.973501 0.248454 In\n0.277311 0.026499 0.748454 In\n0.473501 0.251546 0.777311 In\n0.777311 0.473501 0.251546 In\n0.526499 0.751546 0.722689 In\n0.026499 0.748454 0.277311 In\n0.722689 0.526499 0.751546 In\n0.748454 0.277311 0.026499 In\n0.751546 0.722689 0.526499 In\n0.251546 0.777311 0.473501 In\n0.754597 0.776582 0.028339 In\n0.028339 0.754597 0.776582 In\n0.776582 0.028339 0.754597 In\n0.723418 0.971661 0.254597 In\n0.528339 0.745403 0.223418 In\n0.223418 0.528339 0.745403 In\n0.471661 0.245403 0.276582 In\n0.971661 0.254597 0.723418 In\n0.276582 0.471661 0.245403 In\n0.254597 0.723418 0.971661 In\n0.245403 0.276582 0.471661 In\n0.745403 0.223418 0.528339 In\n0.029678 0.029678 0.029678 In\n0.470322 0.970322 0.529678 In\n0.529678 0.470322 0.970322 In\n0.970322 0.529678 0.470322 In\n0.467194 0.467194 0.467194 In\n0.032806 0.532806 0.967194 In\n0.967194 0.032806 0.532806 In\n0.532806 0.967194 0.032806 In\n0.948625 0.003654 0.300890 Cl\n0.300890 0.948625 0.003654 Cl\n0.003654 0.300890 0.948625 Cl\n0.496346 0.699110 0.448625 Cl\n0.800890 0.551375 0.996346 Cl\n0.996346 0.800890 0.551375 Cl\n0.199110 0.051375 0.503654 Cl\n0.699110 0.448625 0.496346 Cl\n0.503654 0.199110 0.051375 Cl\n0.448625 0.496346 0.699110 Cl\n0.051375 0.503654 0.199110 Cl\n0.551375 0.996346 0.800890 Cl\n0.055185 0.989141 0.801148 Cl\n0.801148 0.055185 0.989141 Cl\n0.989141 0.801148 0.055185 Cl\n0.510859 0.198852 0.555185 Cl\n0.301148 0.444815 0.010859 Cl\n0.010859 0.301148 0.444815 Cl\n0.698852 0.944815 0.489141 Cl\n0.198852 0.555185 0.510859 Cl\n0.489141 0.698852 0.944815 Cl\n0.555185 0.510859 0.198852 Cl\n0.944815 0.489141 0.698852 Cl\n0.444815 0.010859 0.301148 Cl\n0.206123 0.206123 0.206123 Cl\n0.293877 0.793877 0.706123 Cl\n0.706123 0.293877 0.793877 Cl\n0.793877 0.706123 0.293877 Cl\n0.798583 0.798583 0.798583 Cl\n0.701417 0.201417 0.298583 Cl\n0.298583 0.701417 0.201417 Cl\n0.201417 0.298583 0.701417 Cl\n",
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"updated_at": "2021-11-28T01:34:27.030000Z",
"spacegroup": 198
},
{
"id": "mp-766048",
"created_at": "2022-09-04T14:39:31.777376Z",
"structure_string": "Li8 V4 Si2 Ge2 O20\n1.0\n4.558694 0.000000 0.000000\n0.000000 9.201674 0.000000\n0.000000 0.000000 9.206220\nLi V Si Ge O\n8 4 2 2 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.750000 0.253628 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.250000 0.253628 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.750000 0.746372 Li\n0.000000 0.250000 0.746372 Li\n0.590109 0.000000 0.254339 V\n0.409891 0.500000 0.254339 V\n0.409891 0.000000 0.745661 V\n0.590109 0.500000 0.745661 V\n0.500000 0.750000 0.500000 Si\n0.500000 0.250000 0.500000 Si\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.221866 0.000000 0.251424 O\n0.735276 0.856838 0.109309 O\n0.264724 0.643162 0.109309 O\n0.717178 0.852529 0.399522 O\n0.264724 0.356838 0.109309 O\n0.778134 0.500000 0.251424 O\n0.282822 0.647471 0.399522 O\n0.282822 0.852529 0.600478 O\n0.778134 0.000000 0.748576 O\n0.735276 0.143162 0.109309 O\n0.717178 0.647471 0.600478 O\n0.282822 0.352529 0.399522 O\n0.264724 0.856838 0.890691 O\n0.717178 0.147471 0.399522 O\n0.717178 0.352529 0.600478 O\n0.221866 0.500000 0.748576 O\n0.735276 0.643162 0.890691 O\n0.282822 0.147471 0.600478 O\n0.735276 0.356838 0.890691 O\n0.264724 0.143162 0.890691 O\n",
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],
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"volume_molar": 6.460067187091683,
"formula_full": "Li8 V4 Si2 Ge2 O20",
"formula_reduced": "Li4V2SiGeO10",
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"energy": -263.21939988,
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"spacegroup": 49
},
{
"id": "mp-1206353",
"created_at": "2022-09-04T14:39:09.367208Z",
"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n-2.942301 2.942301 5.709244\n2.942301 -2.942301 5.709244\n2.942301 2.942301 -5.709244\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ag\n0.893003 0.364854 0.000000 Se\n0.364854 0.893003 0.000000 Se\n0.635146 0.635146 0.528149 Se\n0.106997 0.106997 0.471851 Se\n",
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"formula_full": "Zn2 Ga1 Ag1 Se4",
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},
{
"id": "mp-1198529",
"created_at": "2022-09-04T14:39:31.738539Z",
"structure_string": "Hf8 Hg32 As16 Cl48\n1.0\n13.720493 0.000000 0.000000\n0.000000 13.818022 0.000000\n0.000000 0.000000 17.223055\nHf Hg As Cl\n8 32 16 48\ndirect\n0.703648 0.995098 0.116202 Hf\n0.203648 0.504902 0.883798 Hf\n0.296352 0.495098 0.383798 Hf\n0.796352 0.004902 0.616202 Hf\n0.296352 0.004902 0.883798 Hf\n0.796352 0.495098 0.116202 Hf\n0.703648 0.504902 0.616202 Hf\n0.203648 0.995098 0.383798 Hf\n0.730410 0.233990 0.872317 Hg\n0.230410 0.266010 0.127683 Hg\n0.269590 0.733990 0.627683 Hg\n0.769590 0.766010 0.372317 Hg\n0.269590 0.766010 0.127683 Hg\n0.769590 0.733990 0.872317 Hg\n0.730410 0.266010 0.372317 Hg\n0.230410 0.233990 0.627683 Hg\n0.479225 0.282806 0.997372 Hg\n0.979225 0.217194 0.002628 Hg\n0.520775 0.782806 0.502628 Hg\n0.020775 0.717194 0.497372 Hg\n0.520775 0.717194 0.002628 Hg\n0.020775 0.782806 0.997372 Hg\n0.479225 0.217194 0.497372 Hg\n0.979225 0.282806 0.502628 Hg\n0.586114 0.490319 0.857938 Hg\n0.086114 0.009681 0.142062 Hg\n0.413886 0.990319 0.642062 Hg\n0.913886 0.509681 0.357938 Hg\n0.413886 0.509681 0.142062 Hg\n0.913886 0.990319 0.857938 Hg\n0.586114 0.009681 0.357938 Hg\n0.086114 0.490319 0.642062 Hg\n0.476887 0.244993 0.748440 Hg\n0.976887 0.255007 0.251560 Hg\n0.523113 0.744993 0.751560 Hg\n0.023113 0.755007 0.248440 Hg\n0.523113 0.755007 0.251560 Hg\n0.023113 0.744993 0.748440 Hg\n0.476887 0.255007 0.248440 Hg\n0.976887 0.244993 0.751560 Hg\n0.562437 0.307963 0.867379 As\n0.062437 0.192037 0.132621 As\n0.437563 0.807963 0.632621 As\n0.937563 0.692037 0.367379 As\n0.437563 0.692037 0.132621 As\n0.937563 0.807963 0.867379 As\n0.562437 0.192037 0.367379 As\n0.062437 0.307963 0.632621 As\n0.902889 0.173109 0.872929 As\n0.402889 0.326891 0.127071 As\n0.097111 0.673109 0.627071 As\n0.597111 0.826891 0.372929 As\n0.097111 0.826891 0.127071 As\n0.597111 0.673109 0.872929 As\n0.902889 0.326891 0.372929 As\n0.402889 0.173109 0.627071 As\n0.772724 0.079234 0.229386 Cl\n0.272724 0.420766 0.770614 Cl\n0.227276 0.579234 0.270614 Cl\n0.727276 0.920766 0.729386 Cl\n0.227276 0.920766 0.770614 Cl\n0.727276 0.579234 0.229386 Cl\n0.772724 0.420766 0.729386 Cl\n0.272724 0.079234 0.270614 Cl\n0.869854 0.992210 0.054797 Cl\n0.369854 0.507790 0.945203 Cl\n0.130146 0.492210 0.445203 Cl\n0.630146 0.007790 0.554797 Cl\n0.130146 0.007790 0.945203 Cl\n0.630146 0.492210 0.054797 Cl\n0.869854 0.507790 0.554797 Cl\n0.369854 0.992210 0.445203 Cl\n0.539404 0.996412 0.174392 Cl\n0.039404 0.503588 0.825608 Cl\n0.460596 0.496412 0.325608 Cl\n0.960596 0.003588 0.674392 Cl\n0.460596 0.003588 0.825608 Cl\n0.960596 0.496412 0.174392 Cl\n0.539404 0.503588 0.674392 Cl\n0.039404 0.996412 0.325608 Cl\n0.669477 0.148783 0.048942 Cl\n0.169477 0.351217 0.951058 Cl\n0.330523 0.648783 0.451058 Cl\n0.830523 0.851217 0.548942 Cl\n0.330523 0.851217 0.951058 Cl\n0.830523 0.648783 0.048942 Cl\n0.669477 0.351217 0.548942 Cl\n0.169477 0.148783 0.451058 Cl\n0.643313 0.902814 0.001728 Cl\n0.143313 0.597186 0.998272 Cl\n0.356687 0.402814 0.498272 Cl\n0.856687 0.097186 0.501728 Cl\n0.356687 0.097186 0.998272 Cl\n0.856687 0.402814 0.001728 Cl\n0.643313 0.597186 0.501728 Cl\n0.143313 0.902814 0.498272 Cl\n0.737907 0.840120 0.181454 Cl\n0.237907 0.659880 0.818546 Cl\n0.262093 0.340120 0.318546 Cl\n0.762093 0.159880 0.681454 Cl\n0.262093 0.159880 0.818546 Cl\n0.762093 0.340120 0.181454 Cl\n0.737907 0.659880 0.681454 Cl\n0.237907 0.840120 0.318546 Cl\n",
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"formula_full": "Hf8 Hg32 As16 Cl48",
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"spacegroup": 61
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{
"id": "mp-1219963",
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"structure_string": "Rh2 Au2 N10 Cl12 O1\n1.0\n0.000000 -8.478587 0.000000\n-7.061463 -4.239293 1.726900\n-1.837914 0.000000 -11.445742\nRh Au N Cl O\n2 2 10 12 1\ndirect\n0.736733 0.518717 0.793728 Rh\n0.255450 0.481283 0.206272 Rh\n0.015166 0.000000 0.000000 Au\n0.498934 0.000000 0.500000 Au\n0.565516 0.615786 0.696506 N\n0.874848 0.635630 0.763515 N\n0.510479 0.364370 0.236485 N\n0.181303 0.384214 0.303494 N\n0.636501 0.603291 0.951052 N\n0.239792 0.396709 0.048948 N\n0.631355 0.325230 0.807472 N\n0.969824 0.284988 0.780849 N\n0.254812 0.715012 0.219151 N\n0.956585 0.674770 0.192528 N\n0.651699 0.680858 0.494784 Cl\n0.332557 0.319142 0.505216 Cl\n0.772118 0.549426 0.059047 Cl\n0.321544 0.450574 0.940953 Cl\n0.285944 0.000000 0.000000 Cl\n0.746245 0.000000 0.000000 Cl\n0.507232 0.987310 0.299647 Cl\n0.494542 0.012690 0.700353 Cl\n0.892524 0.192856 0.478925 Cl\n0.085380 0.807144 0.521075 Cl\n0.081903 0.918834 0.236146 Cl\n0.000737 0.081166 0.763854 Cl\n0.878277 0.000000 0.500000 O\n",
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"formula_full": "Rh2 Au2 N10 Cl12 O1",
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"spacegroup": 5
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{
"id": "mp-1035402",
"created_at": "2022-09-04T14:39:31.872304Z",
"structure_string": "Li1 Mg14 Cr1 O16\n1.0\n8.495462 0.000000 0.000000\n0.000000 8.537144 0.000000\n0.000000 0.000000 4.229365\nLi Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.239526 0.500000 Mg\n0.000000 0.760474 0.500000 Mg\n0.500000 0.247415 0.500000 Mg\n0.500000 0.752585 0.500000 Mg\n0.244269 0.000000 0.500000 Mg\n0.251732 0.500000 0.500000 Mg\n0.755731 0.000000 0.500000 Mg\n0.748268 0.500000 0.500000 Mg\n0.248469 0.243023 0.000000 Mg\n0.248469 0.756977 0.000000 Mg\n0.751531 0.243023 0.000000 Mg\n0.751531 0.756977 0.000000 Mg\n0.000000 0.500000 0.000000 Cr\n0.255694 0.000000 0.000000 O\n0.241858 0.500000 0.000000 O\n0.744306 0.000000 0.000000 O\n0.758142 0.500000 0.000000 O\n0.249153 0.251961 0.500000 O\n0.249153 0.748039 0.500000 O\n0.750847 0.251961 0.500000 O\n0.750847 0.748039 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.265334 0.000000 O\n0.000000 0.734666 0.000000 O\n0.500000 0.254671 0.000000 O\n0.500000 0.745329 0.000000 O\n",
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"volume": 306.7430810895837,
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"formula_full": "Li1 Mg14 Cr1 O16",
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{
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"formula_full": "Nd6 Si4 S16 I2",
"formula_reduced": "Nd3Si2S8I",
"formula_anonymous": "AB2C3D8",
"energy": -168.79145815,
"energy_per_atom": -6.0282663625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.98545815,
"band_gap": 2.3333,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.357000Z",
"spacegroup": 15
}
]
}