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{
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{
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{
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"structure_string": "Na2 Nd4 Os2 O12\n1.0\n5.987013 0.000000 0.000000\n0.000000 5.570899 0.000000\n0.000000 5.425681 8.047551\nNa Nd Os O\n2 4 2 12\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.071689 0.775611 0.746177 Nd\n0.571689 0.224389 0.753823 Nd\n0.428311 0.775611 0.246177 Nd\n0.928311 0.224389 0.253823 Nd\n0.500000 0.500000 0.000000 Os\n0.000000 0.500000 0.500000 Os\n0.718399 0.734075 0.428668 O\n0.218399 0.265925 0.071332 O\n0.281601 0.265925 0.571332 O\n0.781601 0.734075 0.928668 O\n0.052946 0.606200 0.270013 O\n0.552946 0.393800 0.229987 O\n0.947054 0.393800 0.729987 O\n0.447054 0.606200 0.770013 O\n0.327072 0.846405 0.946910 O\n0.827072 0.153595 0.553090 O\n0.672928 0.153595 0.053090 O\n0.172928 0.846405 0.446910 O\n",
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{
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{
"id": "mp-1184234",
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"structure_string": "Fe1 Ag1 O3\n1.0\n3.862385 0.000000 0.000000\n0.000000 3.862385 0.000000\n0.000000 0.000000 3.862385\nFe Ag O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1388761",
"created_at": "2022-09-04T14:46:38.068350Z",
"structure_string": "Ta2 Bi2 O9\n1.0\n2.659485 2.661614 0.000000\n-2.659485 2.661614 0.000000\n0.000000 2.508169 14.779472\nTa Bi O\n2 2 9\ndirect\n0.063520 0.063520 0.871300 Ta\n0.936480 0.936480 0.128700 Ta\n0.787048 0.787048 0.408494 Bi\n0.212952 0.212952 0.591506 Bi\n0.669756 0.669756 0.640184 O\n0.330244 0.330244 0.359816 O\n0.580298 0.079295 0.838990 O\n0.250396 0.749604 0.500000 O\n0.749604 0.250396 0.500000 O\n0.079295 0.580298 0.838990 O\n0.419702 0.920705 0.161010 O\n0.920705 0.419702 0.161010 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1197679",
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"structure_string": "Na8 Se8 O24\n1.0\n2.951565 11.334265 0.000000\n-2.951565 11.334265 0.000000\n0.000000 2.141485 10.266653\nNa Se O\n8 8 24\ndirect\n0.081568 0.518527 0.216117 Na\n0.481473 0.918432 0.283883 Na\n0.918432 0.481473 0.783883 Na\n0.518527 0.081568 0.716117 Na\n0.849573 0.398571 0.166085 Na\n0.601429 0.150427 0.333915 Na\n0.150427 0.601429 0.833915 Na\n0.398571 0.849573 0.666085 Na\n0.945955 0.388218 0.457754 Se\n0.611782 0.054045 0.042246 Se\n0.054045 0.611782 0.542246 Se\n0.388218 0.945955 0.957754 Se\n0.170248 0.721306 0.114394 Se\n0.278694 0.829752 0.385606 Se\n0.829752 0.278694 0.885606 Se\n0.721306 0.170248 0.614394 Se\n0.775993 0.595350 0.565036 O\n0.404650 0.224007 0.934964 O\n0.224007 0.404650 0.434964 O\n0.595350 0.775993 0.065036 O\n0.231391 0.166200 0.476840 O\n0.833800 0.768609 0.023160 O\n0.768609 0.833800 0.523160 O\n0.166200 0.231391 0.976840 O\n0.881855 0.517433 0.307895 O\n0.482567 0.118145 0.192105 O\n0.118145 0.482567 0.692105 O\n0.517433 0.881855 0.807895 O\n0.105379 0.789195 0.958569 O\n0.210805 0.894621 0.541431 O\n0.894621 0.210805 0.041431 O\n0.789195 0.105379 0.458569 O\n0.954696 0.832027 0.211986 O\n0.167973 0.045304 0.288014 O\n0.045304 0.167973 0.788014 O\n0.832027 0.954696 0.711986 O\n0.421896 0.426928 0.143903 O\n0.573072 0.578104 0.356097 O\n0.578104 0.573072 0.856097 O\n0.426928 0.421896 0.643903 O\n",
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{
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"structure_string": "Cs4 Li8 Cl12\n1.0\n6.885769 0.000000 0.000000\n0.000000 7.473551 0.000000\n0.000000 0.000000 12.595919\nCs Li Cl\n4 8 12\ndirect\n0.750000 0.806885 0.000000 Cs\n0.250000 0.693115 0.500000 Cs\n0.250000 0.193115 0.000000 Cs\n0.750000 0.306885 0.500000 Cs\n0.739055 0.350709 0.185900 Li\n0.239055 0.149291 0.314100 Li\n0.260945 0.149291 0.685900 Li\n0.760945 0.350709 0.814100 Li\n0.260945 0.649291 0.814100 Li\n0.760945 0.850709 0.685900 Li\n0.739055 0.850709 0.314100 Li\n0.239055 0.649291 0.185900 Li\n0.558239 0.100147 0.246738 Cl\n0.058239 0.399853 0.253262 Cl\n0.441761 0.399853 0.746738 Cl\n0.941761 0.100147 0.753262 Cl\n0.441761 0.899853 0.753262 Cl\n0.941761 0.600147 0.746738 Cl\n0.558239 0.600147 0.253262 Cl\n0.058239 0.899853 0.246738 Cl\n0.750000 0.314970 0.000000 Cl\n0.250000 0.185030 0.500000 Cl\n0.250000 0.685030 0.000000 Cl\n0.750000 0.814970 0.500000 Cl\n",
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{
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{
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"structure_string": "Li3 Mn8 O4 F12\n1.0\n-0.015825 -3.234331 5.285194\n2.083574 -2.812636 -5.398735\n8.582820 5.859941 -0.033918\nLi Mn O F\n3 8 4 12\ndirect\n0.999925 0.999981 0.999988 Li\n0.614093 0.802603 0.421794 Li\n0.385762 0.197365 0.578252 Li\n0.500075 0.499981 0.999978 Mn\n0.000172 0.499999 0.999844 Mn\n0.001861 0.259425 0.245546 Mn\n0.998492 0.740664 0.754549 Mn\n0.011266 0.752646 0.275186 Mn\n0.988707 0.247607 0.724800 Mn\n0.503302 0.256438 0.248945 Mn\n0.496693 0.743547 0.750944 Mn\n0.249730 0.360335 0.107902 O\n0.750300 0.639578 0.892203 O\n0.758526 0.417908 0.128373 O\n0.241820 0.582033 0.871694 O\n0.739257 0.112650 0.358810 F\n0.260647 0.887372 0.641170 F\n0.247278 0.122982 0.376765 F\n0.752696 0.876992 0.623268 F\n0.231199 0.888157 0.134440 F\n0.796826 0.903126 0.134523 F\n0.768697 0.111837 0.865574 F\n0.203008 0.096840 0.865489 F\n0.732097 0.609932 0.371732 F\n0.245392 0.604316 0.364321 F\n0.267811 0.390014 0.628240 F\n0.754370 0.395671 0.635671 F\n",
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"density": 3.6607235656752617,
"density_atomic": 0.079120166501727,
"volume": 341.2530735689321,
"volume_molar": 7.611385347462019,
"formula_full": "Li3 Mn8 O4 F12",
"formula_reduced": "Li3Mn8(OF3)4",
"formula_anonymous": "A3B4C8D12",
"energy": -194.03406544,
"energy_per_atom": -7.186446868148148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.39806544,
"band_gap": 0.7559,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.801000Z",
"spacegroup": 2
}
]
}