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{
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{
"id": "mp-1039828",
"created_at": "2022-09-04T14:41:17.406104Z",
"structure_string": "Cs1 Rb1 Mg30 O31\n1.0\n8.693552 0.000000 0.000000\n0.000000 8.803352 0.000000\n0.000000 0.000000 8.902727\nCs Rb Mg O\n1 1 30 31\ndirect\n0.500000 0.500000 0.970068 Cs\n0.000000 0.000000 0.995062 Rb\n0.000000 0.500000 0.980717 Mg\n0.500000 0.000000 0.000261 Mg\n0.000000 0.000000 0.500526 Mg\n0.000000 0.500000 0.517241 Mg\n0.500000 0.000000 0.499560 Mg\n0.500000 0.500000 0.486262 Mg\n0.249413 0.250087 0.009701 Mg\n0.249413 0.749913 0.009701 Mg\n0.750587 0.250087 0.009701 Mg\n0.750587 0.749913 0.009701 Mg\n0.248624 0.244488 0.495457 Mg\n0.248624 0.755512 0.495457 Mg\n0.751376 0.244488 0.495457 Mg\n0.751376 0.755512 0.495457 Mg\n0.000000 0.227984 0.249953 Mg\n0.000000 0.772016 0.249953 Mg\n0.500000 0.239146 0.252443 Mg\n0.500000 0.760854 0.252443 Mg\n0.000000 0.250860 0.748817 Mg\n0.000000 0.749140 0.748817 Mg\n0.500000 0.243734 0.735109 Mg\n0.500000 0.756266 0.735109 Mg\n0.257639 0.000000 0.252467 Mg\n0.270843 0.500000 0.256490 Mg\n0.742361 0.000000 0.252467 Mg\n0.729157 0.500000 0.256490 Mg\n0.253978 0.000000 0.750094 Mg\n0.253807 0.500000 0.723331 Mg\n0.746022 0.000000 0.750094 Mg\n0.746193 0.500000 0.723331 Mg\n0.000000 0.000000 0.279280 O\n0.500000 0.000000 0.267701 O\n0.500000 0.500000 0.272905 O\n0.000000 0.000000 0.719124 O\n0.000000 0.500000 0.743766 O\n0.500000 0.000000 0.738159 O\n0.500000 0.500000 0.694791 O\n0.244166 0.247122 0.256536 O\n0.244166 0.752878 0.256536 O\n0.755834 0.247122 0.256536 O\n0.755834 0.752878 0.256536 O\n0.251596 0.257394 0.749588 O\n0.251596 0.742606 0.749588 O\n0.748404 0.257394 0.749588 O\n0.748404 0.742606 0.749588 O\n0.000000 0.276013 0.006332 O\n0.000000 0.723987 0.006332 O\n0.500000 0.220822 0.020881 O\n0.500000 0.779178 0.020881 O\n0.000000 0.260619 0.494915 O\n0.000000 0.739381 0.494915 O\n0.500000 0.245269 0.495531 O\n0.500000 0.754731 0.495531 O\n0.275393 0.000000 0.999566 O\n0.214915 0.500000 0.043207 O\n0.724607 0.000000 0.999566 O\n0.785085 0.500000 0.043207 O\n0.251444 0.000000 0.503010 O\n0.237128 0.500000 0.487581 O\n0.748556 0.000000 0.503010 O\n0.762872 0.500000 0.487581 O\n",
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{
"id": "mp-1039826",
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"structure_string": "Rb1 Na1 Mg30 O31\n1.0\n8.684367 0.000000 0.000000\n0.000000 8.684367 0.000000\n0.000000 0.000000 8.617795\nRb Na Mg O\n1 1 30 31\ndirect\n0.500000 0.500000 0.997315 Rb\n0.000000 0.000000 0.997934 Na\n0.500000 0.000000 0.993888 Mg\n0.000000 0.500000 0.993888 Mg\n0.000000 0.000000 0.518078 Mg\n0.500000 0.000000 0.502658 Mg\n0.000000 0.500000 0.502658 Mg\n0.500000 0.500000 0.499728 Mg\n0.245710 0.245710 0.000844 Mg\n0.754290 0.245710 0.000844 Mg\n0.245710 0.754290 0.000844 Mg\n0.754290 0.754290 0.000844 Mg\n0.248813 0.248813 0.499328 Mg\n0.751187 0.248813 0.499328 Mg\n0.248813 0.751187 0.499328 Mg\n0.751187 0.751187 0.499328 Mg\n0.274457 0.000000 0.246682 Mg\n0.725543 0.000000 0.246682 Mg\n0.250206 0.500000 0.251407 Mg\n0.749794 0.500000 0.251407 Mg\n0.248530 0.000000 0.755371 Mg\n0.751470 0.000000 0.755371 Mg\n0.248072 0.500000 0.747550 Mg\n0.751928 0.500000 0.747550 Mg\n0.000000 0.274457 0.246682 Mg\n0.500000 0.250206 0.251407 Mg\n0.000000 0.725543 0.246682 Mg\n0.500000 0.749794 0.251407 Mg\n0.000000 0.248530 0.755371 Mg\n0.500000 0.248072 0.747550 Mg\n0.000000 0.751470 0.755371 Mg\n0.500000 0.751928 0.747550 Mg\n0.500000 0.000000 0.260453 O\n0.000000 0.500000 0.260453 O\n0.500000 0.500000 0.278140 O\n0.000000 0.000000 0.743283 O\n0.500000 0.000000 0.742247 O\n0.000000 0.500000 0.742247 O\n0.500000 0.500000 0.719567 O\n0.244735 0.244735 0.250292 O\n0.755265 0.244735 0.250292 O\n0.244735 0.755265 0.250292 O\n0.755265 0.755265 0.250292 O\n0.248413 0.248413 0.749458 O\n0.751587 0.248413 0.749458 O\n0.248413 0.751587 0.749458 O\n0.751587 0.751587 0.749458 O\n0.255931 0.000000 0.005963 O\n0.744069 0.000000 0.005963 O\n0.221681 0.500000 0.002992 O\n0.778319 0.500000 0.002992 O\n0.241779 0.000000 0.491184 O\n0.758221 0.000000 0.491184 O\n0.243143 0.500000 0.498296 O\n0.756857 0.500000 0.498296 O\n0.000000 0.255931 0.005963 O\n0.500000 0.221681 0.002992 O\n0.000000 0.744069 0.005963 O\n0.500000 0.778319 0.002992 O\n0.000000 0.241779 0.491184 O\n0.500000 0.243143 0.498296 O\n0.000000 0.758221 0.491184 O\n0.500000 0.756857 0.498296 O\n",
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{
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"structure_string": "Na1 Mg30 B1 O31\n1.0\n8.382461 0.000000 0.000000\n0.000000 8.574667 0.000000\n0.000000 0.000000 8.644568\nNa Mg B O\n1 30 1 31\ndirect\n0.000000 0.002809 0.000000 Na\n0.000000 0.001741 0.500000 Mg\n0.500000 0.003626 0.500000 Mg\n0.000000 0.501551 0.000000 Mg\n0.500000 0.501292 0.000000 Mg\n0.000000 0.499767 0.500000 Mg\n0.500000 0.498715 0.500000 Mg\n0.256257 0.000276 0.256557 Mg\n0.743743 0.000276 0.256557 Mg\n0.256257 0.000276 0.743443 Mg\n0.743743 0.000276 0.743443 Mg\n0.250169 0.501305 0.250166 Mg\n0.749831 0.501305 0.250166 Mg\n0.250169 0.501305 0.749834 Mg\n0.749831 0.501305 0.749834 Mg\n0.248739 0.748865 0.000000 Mg\n0.751261 0.748865 0.000000 Mg\n0.248079 0.750276 0.500000 Mg\n0.751921 0.750276 0.500000 Mg\n0.259193 0.256817 0.000000 Mg\n0.740807 0.256817 0.000000 Mg\n0.250306 0.250949 0.500000 Mg\n0.749694 0.250949 0.500000 Mg\n0.000000 0.753155 0.248763 Mg\n0.500000 0.754053 0.260711 Mg\n0.000000 0.753155 0.751237 Mg\n0.500000 0.754053 0.739289 Mg\n0.000000 0.248459 0.246920 Mg\n0.500000 0.245136 0.242514 Mg\n0.000000 0.248459 0.753080 Mg\n0.500000 0.245136 0.757486 Mg\n0.500000 0.929584 0.000000 B\n0.000000 0.744872 0.000000 O\n0.000000 0.748702 0.500000 O\n0.500000 0.746612 0.500000 O\n0.000000 0.260214 0.000000 O\n0.500000 0.272787 0.000000 O\n0.000000 0.252633 0.500000 O\n0.500000 0.254481 0.500000 O\n0.250638 0.752666 0.247523 O\n0.749362 0.752666 0.247523 O\n0.250638 0.752666 0.752477 O\n0.749362 0.752666 0.752477 O\n0.250591 0.248223 0.245835 O\n0.749409 0.248223 0.245835 O\n0.250591 0.248223 0.754165 O\n0.749409 0.248223 0.754165 O\n0.336577 0.987421 0.000000 O\n0.663423 0.987421 0.000000 O\n0.248226 0.000659 0.500000 O\n0.751774 0.000659 0.500000 O\n0.252426 0.507592 0.000000 O\n0.747574 0.507592 0.000000 O\n0.249983 0.500533 0.500000 O\n0.750017 0.500533 0.500000 O\n0.000000 0.000492 0.256849 O\n0.500000 0.998292 0.269733 O\n0.000000 0.000492 0.743151 O\n0.500000 0.998292 0.730267 O\n0.000000 0.501163 0.250779 O\n0.500000 0.506503 0.249372 O\n0.000000 0.501163 0.749221 O\n0.500000 0.506503 0.750628 O\n",
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{
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{
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"id": "mp-1039794",
"created_at": "2022-09-04T14:40:56.396647Z",
"structure_string": "Na1 Mg30 B1 O32\n1.0\n8.599438 0.000000 0.000000\n0.000000 8.599438 0.000000\n0.000000 0.000000 8.395924\nNa Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257834 0.000000 0.254781 Mg\n0.257834 0.000000 0.745219 Mg\n0.742166 0.000000 0.254781 Mg\n0.742166 0.000000 0.745219 Mg\n0.250597 0.500000 0.249770 Mg\n0.250597 0.500000 0.750230 Mg\n0.749403 0.500000 0.249770 Mg\n0.749403 0.500000 0.750230 Mg\n0.000000 0.257834 0.254781 Mg\n0.000000 0.257834 0.745219 Mg\n0.500000 0.250597 0.249770 Mg\n0.500000 0.250597 0.750230 Mg\n0.000000 0.742166 0.254781 Mg\n0.000000 0.742166 0.745219 Mg\n0.500000 0.749403 0.249770 Mg\n0.500000 0.749403 0.750230 Mg\n0.247967 0.247967 0.000000 Mg\n0.248219 0.248219 0.500000 Mg\n0.752033 0.247967 0.000000 Mg\n0.751781 0.248219 0.500000 Mg\n0.247967 0.752033 0.000000 Mg\n0.248219 0.751781 0.500000 Mg\n0.752033 0.752033 0.000000 Mg\n0.751781 0.751781 0.500000 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.257252 0.000000 O\n0.000000 0.261486 0.500000 O\n0.500000 0.251421 0.000000 O\n0.500000 0.251620 0.500000 O\n0.000000 0.742748 0.000000 O\n0.000000 0.738514 0.500000 O\n0.500000 0.748579 0.000000 O\n0.500000 0.748380 0.500000 O\n0.247140 0.247140 0.249998 O\n0.247140 0.247140 0.750002 O\n0.752860 0.247140 0.249998 O\n0.752860 0.247140 0.750002 O\n0.247140 0.752860 0.249998 O\n0.247140 0.752860 0.750002 O\n0.752860 0.752860 0.249998 O\n0.752860 0.752860 0.750002 O\n0.000000 0.000000 0.334375 O\n0.000000 0.000000 0.665625 O\n0.500000 0.000000 0.249801 O\n0.500000 0.000000 0.750199 O\n0.000000 0.500000 0.249801 O\n0.000000 0.500000 0.750199 O\n0.500000 0.500000 0.249934 O\n0.500000 0.500000 0.750066 O\n0.257252 0.000000 0.000000 O\n0.261486 0.000000 0.500000 O\n0.742748 0.000000 0.000000 O\n0.738514 0.000000 0.500000 O\n0.251421 0.500000 0.000000 O\n0.251620 0.500000 0.500000 O\n0.748579 0.500000 0.000000 O\n0.748380 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.409787658102271,
"density_atomic": 0.10307927040191617,
"volume": 620.8813833320486,
"volume_molar": 5.842242321389242,
"formula_full": "Na1 Mg30 B1 O32",
"formula_reduced": "NaMg30BO32",
"formula_anonymous": "ABC30D32",
"energy": -403.5189751,
"energy_per_atom": -6.3049839859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.5349751,
"band_gap": 4.107099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0167042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.527000Z",
"spacegroup": 123
}
]
}