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{
"id": "jvasp-45242",
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{
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{
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{
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"structure_string": "N1 F2\n1.0\n2.935454 0.000000 0.000000\n0.000000 2.310128 0.000000\n0.000000 0.000000 4.034140\nN F\n1 2\ndirect\n0.605540 0.000000 0.000000 N\n-0.102770 0.000000 0.258513 F\n-0.102770 0.000000 -0.258513 F\n",
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{
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"updated_at": "2022-09-04T14:38:00.990283Z",
"structure_string": "Li4 Mn3 Co2 Ni3 O16\n1.0\n-5.694845 -0.000324 0.000061\n2.847107 4.895283 -0.037695\n-0.000079 -0.178659 -9.158331\nLi Mn Co Ni O\n4 3 2 3 16\ndirect\n0.669951 0.339923 0.896114 Li\n0.998798 0.997616 0.995031 Li\n0.995223 0.990468 0.497176 Li\n0.332732 0.665482 0.398398 Li\n0.339090 0.169725 0.213506 Mn\n0.830616 0.169726 0.213506 Mn\n0.169207 0.338435 0.713245 Mn\n0.665572 0.331166 0.487192 Co\n0.336710 0.673443 0.983068 Co\n0.659377 0.829147 0.712623 Ni\n0.830638 0.661296 0.212354 Ni\n0.169749 0.829146 0.712622 Ni\n0.167623 0.335264 0.102155 O\n0.175961 0.846179 0.095145 O\n0.332871 0.665759 0.608718 O\n0.476455 0.518436 0.842623 O\n0.041959 0.518434 0.842623 O\n0.831913 0.663847 0.593580 O\n0.957825 0.472332 0.345799 O\n0.518175 0.036374 0.339072 O\n0.838788 0.168384 0.597651 O\n-0.001631 -0.003241 0.805842 O\n-0.000508 -0.000990 0.308112 O\n0.666811 0.333637 0.107162 O\n0.481546 0.963113 0.845918 O\n0.329576 0.168384 0.597650 O\n0.514487 0.472330 0.345800 O\n0.670193 0.846180 0.095146 O\n",
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{
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"structure_string": "Li4 Cr4 Si4 O16\n1.0\n5.655344 0.000000 -0.000000\n0.000000 5.655344 0.000000\n-0.000000 0.000000 7.984505\nLi Cr Si O\n4 4 4 16\ndirect\n0.000000 0.221540 0.000000 Li\n0.000000 0.778459 0.500000 Li\n0.221540 0.000000 0.250000 Li\n0.778459 0.000000 0.750000 Li\n0.234763 0.500000 0.250000 Cr\n0.500000 0.234763 0.000000 Cr\n0.500000 0.765237 0.500000 Cr\n0.765237 0.500000 0.750000 Cr\n0.745088 0.745088 0.125000 Si\n0.745088 0.254911 0.375000 Si\n0.254911 0.745088 0.875001 Si\n0.254911 0.254911 0.625000 Si\n0.739681 0.987198 0.010343 O\n0.739681 0.012802 0.489657 O\n0.739933 0.503332 0.999575 O\n0.739933 0.496667 0.500426 O\n0.496667 0.739933 0.749575 O\n0.496667 0.260066 0.750426 O\n0.503332 0.739933 0.250426 O\n0.987198 0.739681 0.239657 O\n0.260066 0.503332 0.000425 O\n0.260066 0.496667 0.499575 O\n0.260319 0.012802 0.510343 O\n0.260319 0.987198 0.989658 O\n0.012802 0.260319 0.739658 O\n0.987198 0.260319 0.260343 O\n0.503332 0.260066 0.249575 O\n0.012802 0.739681 0.760343 O\n",
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"structure_string": "Fe6 O10 F2\n1.0\n-4.421541 4.421541 2.889052\n-0.065159 4.353211 -2.887445\n-4.353211 0.065159 -2.887445\nFe O F\n6 10 2\ndirect\n0.817110 0.659498 0.659498 Fe\n0.666666 0.333333 0.333333 Fe\n0.342175 0.654375 0.654375 Fe\n0.166667 0.333333 0.333333 Fe\n0.516223 0.007170 0.007170 Fe\n0.991156 0.012292 0.012292 Fe\n-0.003432 0.695074 0.302461 O\n-0.003432 0.302461 0.695074 O\n0.666666 0.639743 0.026924 O\n0.336764 0.971594 0.364206 O\n0.705204 0.106142 0.106142 O\n0.961738 0.232243 0.232243 O\n0.628127 0.560525 0.560525 O\n0.336764 0.364206 0.971594 O\n0.666666 0.026924 0.639743 O\n0.371594 0.434424 0.434424 O\n0.300027 0.901070 0.901070 F\n0.033304 0.765599 0.765599 F\n",
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"structure_string": "Fe4 O4 F4\n1.0\n4.923055 -0.030037 0.004672\n-0.563307 4.890816 -0.004779\n-2.184129 -2.426418 4.550457\nFe O F\n4 4 4\ndirect\n0.675654 0.826093 0.748596 Fe\n0.925590 0.576028 0.248470 Fe\n0.075692 0.425933 0.748472 Fe\n0.325753 0.175993 0.248597 Fe\n0.742017 0.492460 0.481309 O\n0.009341 0.759576 0.015762 O\n0.992120 0.242343 0.981302 O\n0.259241 0.509683 0.515760 O\n0.500345 0.001352 0.498974 F\n0.500567 0.500466 0.998233 F\n0.999897 0.000917 0.498076 F\n0.500880 0.000772 -0.001158 F\n",
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"volume": 109.4866924522575,
"volume_molar": 5.494535610786036,
"formula_full": "Fe4 O4 F4",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.2002597608333334,
"spacegroup": 70
},
{
"id": "jvasp-49880",
"created_at": "2022-09-04T14:36:44.202077Z",
"updated_at": "2022-09-04T14:36:44.202098Z",
"structure_string": "Na4 Be4 O6\n1.0\n0.000000 4.938602 0.009871\n5.256943 0.000000 0.000000\n0.000000 -2.108996 -4.924673\nNa Be O\n4 4 6\ndirect\n0.812351 0.374976 0.071671 Na\n0.812350 0.125024 0.571670 Na\n0.187648 0.874976 0.428329 Na\n0.187648 0.625023 0.928329 Na\n0.668539 0.602404 0.428779 Be\n0.331460 0.102404 0.071221 Be\n0.668538 0.897596 0.928779 Be\n0.331459 0.397596 0.571221 Be\n-0.000001 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.588839 0.852785 0.207614 O\n0.411160 0.352786 0.292386 O\n0.588839 0.647214 0.707614 O\n0.411159 0.147214 0.792385 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Be",
"O"
],
"chemical_system": "Be-Na-O",
"density": 2.9118062492732193,
"density_atomic": 0.10959361202122027,
"volume": 127.74467180887535,
"volume_molar": 5.494974249807509,
"formula_full": "Na4 Be4 O6",
"formula_reduced": "Na2Be2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.2098672428571429,
"spacegroup": 14
}
]
}