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{
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"updated_at": "2021-11-28T01:36:56.938000Z",
"spacegroup": 25
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{
"id": "mp-1039741",
"created_at": "2022-09-04T14:45:11.209766Z",
"structure_string": "Na1 Hf1 Mg30 O31\n1.0\n8.618181 0.000000 0.000000\n0.000000 8.618181 0.000000\n0.000000 0.000000 8.584228\nNa Hf Mg O\n1 1 30 31\ndirect\n0.000000 0.000000 0.004179 Na\n0.500000 0.500000 0.999802 Hf\n0.500000 0.000000 0.999040 Mg\n0.000000 0.500000 0.999040 Mg\n0.000000 0.000000 0.496425 Mg\n0.500000 0.000000 0.501163 Mg\n0.000000 0.500000 0.501163 Mg\n0.500000 0.500000 0.500471 Mg\n0.241385 0.241385 0.000298 Mg\n0.758615 0.241385 0.000298 Mg\n0.241385 0.758615 0.000298 Mg\n0.758615 0.758615 0.000298 Mg\n0.248125 0.248125 0.500187 Mg\n0.751875 0.248125 0.500187 Mg\n0.248125 0.751875 0.500187 Mg\n0.751875 0.751875 0.500187 Mg\n0.251578 0.000000 0.250618 Mg\n0.748422 0.000000 0.250618 Mg\n0.244535 0.500000 0.256105 Mg\n0.755464 0.500000 0.256105 Mg\n0.246425 0.000000 0.750110 Mg\n0.753575 0.000000 0.750110 Mg\n0.243422 0.500000 0.744365 Mg\n0.756578 0.500000 0.744365 Mg\n0.000000 0.251578 0.250618 Mg\n0.500000 0.244535 0.256105 Mg\n0.000000 0.748422 0.250618 Mg\n0.500000 0.755464 0.256105 Mg\n0.000000 0.246425 0.750110 Mg\n0.500000 0.243422 0.744365 Mg\n0.000000 0.753575 0.750110 Mg\n0.500000 0.756578 0.744365 Mg\n0.500000 0.000000 0.251966 O\n0.000000 0.500000 0.251966 O\n0.500000 0.500000 0.248749 O\n0.000000 0.000000 0.736084 O\n0.500000 0.000000 0.748595 O\n0.000000 0.500000 0.748595 O\n0.500000 0.500000 0.751435 O\n0.252454 0.252454 0.249468 O\n0.747546 0.252454 0.249468 O\n0.252454 0.747546 0.249468 O\n0.747546 0.747546 0.249468 O\n0.250706 0.250706 0.750853 O\n0.749294 0.250706 0.750853 O\n0.250706 0.749294 0.750853 O\n0.749294 0.749294 0.750853 O\n0.264638 0.000000 0.999894 O\n0.735362 0.000000 0.999894 O\n0.255133 0.500000 0.999872 O\n0.744867 0.500000 0.999872 O\n0.253897 0.000000 0.500648 O\n0.746103 0.000000 0.500648 O\n0.251545 0.500000 0.500414 O\n0.748455 0.500000 0.500414 O\n0.000000 0.264638 0.999894 O\n0.500000 0.255133 0.999872 O\n0.000000 0.735362 0.999894 O\n0.500000 0.744867 0.999872 O\n0.000000 0.253897 0.500648 O\n0.500000 0.251545 0.500414 O\n0.000000 0.746103 0.500648 O\n0.500000 0.748455 0.500414 O\n",
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"elements": [
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"formula_full": "Na1 Hf1 Mg30 O31",
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"spacegroup": 99
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{
"id": "mp-1039838",
"created_at": "2022-09-04T14:39:24.362758Z",
"structure_string": "Na1 Mg30 B1 O31\n1.0\n8.500884 0.000000 0.000000\n0.000000 8.500884 0.000000\n0.000000 0.000000 8.552772\nNa Mg B O\n1 30 1 31\ndirect\n0.000000 0.000000 0.004932 Na\n0.000000 0.500000 0.000913 Mg\n0.500000 0.000000 0.000913 Mg\n0.000000 0.000000 0.496313 Mg\n0.000000 0.500000 0.499771 Mg\n0.500000 0.000000 0.499771 Mg\n0.500000 0.500000 0.500080 Mg\n0.251480 0.251480 0.999869 Mg\n0.251480 0.748520 0.999869 Mg\n0.748520 0.251480 0.999869 Mg\n0.748520 0.748520 0.999869 Mg\n0.249393 0.249393 0.500518 Mg\n0.249393 0.750607 0.500518 Mg\n0.750607 0.249393 0.500518 Mg\n0.750607 0.750607 0.500518 Mg\n0.000000 0.252936 0.249157 Mg\n0.000000 0.747064 0.249157 Mg\n0.500000 0.259698 0.248649 Mg\n0.500000 0.740302 0.248649 Mg\n0.000000 0.246594 0.751597 Mg\n0.000000 0.753406 0.751597 Mg\n0.500000 0.244558 0.750420 Mg\n0.500000 0.755442 0.750420 Mg\n0.252936 0.000000 0.249157 Mg\n0.259698 0.500000 0.248649 Mg\n0.747064 0.000000 0.249157 Mg\n0.740302 0.500000 0.248649 Mg\n0.246594 0.000000 0.751597 Mg\n0.244558 0.500000 0.750420 Mg\n0.753406 0.000000 0.751597 Mg\n0.755442 0.500000 0.750420 Mg\n0.500000 0.500000 0.951214 B\n0.000000 0.500000 0.247878 O\n0.500000 0.000000 0.247878 O\n0.500000 0.500000 0.269314 O\n0.000000 0.000000 0.737411 O\n0.000000 0.500000 0.753460 O\n0.500000 0.000000 0.753460 O\n0.500000 0.500000 0.779592 O\n0.252655 0.252655 0.248993 O\n0.252655 0.747345 0.248993 O\n0.747345 0.252655 0.248993 O\n0.747345 0.747345 0.248993 O\n0.250430 0.250430 0.751027 O\n0.250430 0.749570 0.751027 O\n0.749570 0.250430 0.751027 O\n0.749570 0.749570 0.751027 O\n0.000000 0.267384 0.000058 O\n0.000000 0.732616 0.000058 O\n0.500000 0.287178 0.994703 O\n0.500000 0.712822 0.994703 O\n0.000000 0.254014 0.500361 O\n0.000000 0.745986 0.500361 O\n0.500000 0.251938 0.506423 O\n0.500000 0.748062 0.506423 O\n0.267384 0.000000 0.000058 O\n0.287178 0.500000 0.994703 O\n0.732616 0.000000 0.000058 O\n0.712822 0.500000 0.994703 O\n0.254014 0.000000 0.500361 O\n0.251938 0.500000 0.506423 O\n0.745986 0.000000 0.500361 O\n0.748062 0.500000 0.506423 O\n",
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"formula_full": "Na1 Mg30 B1 O31",
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{
"id": "mp-1039725",
"created_at": "2022-09-04T14:48:25.065470Z",
"structure_string": "Rb1 Mg30 B1 O31\n1.0\n8.414847 0.000000 0.000000\n0.000000 8.595044 0.000000\n0.000000 0.000000 8.842104\nRb Mg B O\n1 30 1 31\ndirect\n0.000000 0.980451 0.000000 Rb\n0.000000 0.001428 0.500000 Mg\n0.500000 0.996658 0.500000 Mg\n0.000000 0.508632 0.000000 Mg\n0.500000 0.492368 0.000000 Mg\n0.000000 0.497948 0.500000 Mg\n0.500000 0.501546 0.500000 Mg\n0.257516 0.000420 0.264478 Mg\n0.742484 0.000420 0.264478 Mg\n0.257516 0.000420 0.735522 Mg\n0.742484 0.000420 0.735522 Mg\n0.250500 0.498739 0.250231 Mg\n0.749500 0.498739 0.250231 Mg\n0.250500 0.498739 0.749769 Mg\n0.749500 0.498739 0.749769 Mg\n0.267787 0.737511 0.000000 Mg\n0.732213 0.737511 0.000000 Mg\n0.253160 0.747935 0.500000 Mg\n0.746840 0.747935 0.500000 Mg\n0.245064 0.256078 0.000000 Mg\n0.754936 0.256078 0.000000 Mg\n0.248334 0.251452 0.500000 Mg\n0.751666 0.251452 0.500000 Mg\n0.000000 0.746051 0.263169 Mg\n0.500000 0.754735 0.243696 Mg\n0.000000 0.746051 0.736831 Mg\n0.500000 0.754735 0.756304 Mg\n0.000000 0.250615 0.253478 Mg\n0.500000 0.247719 0.263841 Mg\n0.000000 0.250615 0.746522 Mg\n0.500000 0.247719 0.736159 Mg\n0.500000 0.066635 0.000000 B\n0.500000 0.722135 0.000000 O\n0.000000 0.744201 0.500000 O\n0.500000 0.745094 0.500000 O\n0.000000 0.271731 0.000000 O\n0.500000 0.236690 0.000000 O\n0.000000 0.254267 0.500000 O\n0.500000 0.254947 0.500000 O\n0.251403 0.752751 0.248040 O\n0.748597 0.752751 0.248040 O\n0.251403 0.752751 0.751960 O\n0.748597 0.752751 0.751960 O\n0.250009 0.247115 0.248095 O\n0.749991 0.247115 0.248095 O\n0.250009 0.247115 0.751905 O\n0.749991 0.247115 0.751905 O\n0.340049 0.009769 0.000000 O\n0.659951 0.009769 0.000000 O\n0.250997 0.999772 0.500000 O\n0.749003 0.999772 0.500000 O\n0.255312 0.492618 0.000000 O\n0.744688 0.492618 0.000000 O\n0.251123 0.499697 0.500000 O\n0.748877 0.499697 0.500000 O\n0.000000 0.000509 0.276144 O\n0.500000 0.003066 0.273741 O\n0.000000 0.000509 0.723856 O\n0.500000 0.003066 0.726259 O\n0.000000 0.498613 0.257464 O\n0.500000 0.493445 0.250555 O\n0.000000 0.498613 0.742536 O\n0.500000 0.493445 0.749445 O\n",
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{
"id": "mp-1039864",
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{
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"structure_string": "K1 Na1 Mg30 O31\n1.0\n8.484542 0.000000 0.000000\n0.000000 8.648501 0.000000\n0.000000 0.000000 8.689112\nK Na Mg O\n1 1 30 31\ndirect\n0.070461 0.000000 0.000000 K\n0.993669 0.000000 0.500000 Na\n0.991605 0.500000 0.000000 Mg\n0.996134 0.500000 0.500000 Mg\n0.520308 0.000000 0.000000 Mg\n0.501415 0.000000 0.500000 Mg\n0.504348 0.500000 0.000000 Mg\n0.500829 0.500000 0.500000 Mg\n0.997112 0.249041 0.253000 Mg\n0.997112 0.249041 0.747000 Mg\n0.997112 0.750959 0.253000 Mg\n0.997112 0.750959 0.747000 Mg\n0.498891 0.247600 0.248742 Mg\n0.498891 0.247600 0.751258 Mg\n0.498891 0.752400 0.248742 Mg\n0.498891 0.752400 0.751258 Mg\n0.244058 0.000000 0.279508 Mg\n0.244058 0.000000 0.720492 Mg\n0.247423 0.500000 0.254135 Mg\n0.247423 0.500000 0.745865 Mg\n0.759380 0.000000 0.249379 Mg\n0.759380 0.000000 0.750621 Mg\n0.748914 0.500000 0.250932 Mg\n0.748914 0.500000 0.749068 Mg\n0.248015 0.277864 0.000000 Mg\n0.246765 0.253105 0.500000 Mg\n0.248015 0.722136 0.000000 Mg\n0.246765 0.746895 0.500000 Mg\n0.757993 0.245481 0.000000 Mg\n0.749996 0.247539 0.500000 Mg\n0.757993 0.754519 0.000000 Mg\n0.749996 0.752461 0.500000 Mg\n0.265470 0.000000 0.500000 O\n0.256365 0.500000 0.000000 O\n0.253104 0.500000 0.500000 O\n0.749217 0.000000 0.000000 O\n0.732207 0.000000 0.500000 O\n0.743924 0.500000 0.000000 O\n0.744772 0.500000 0.500000 O\n0.247934 0.244233 0.243067 O\n0.247934 0.244233 0.756933 O\n0.247934 0.755767 0.243067 O\n0.247934 0.755767 0.756933 O\n0.747504 0.249214 0.248979 O\n0.747504 0.249214 0.751021 O\n0.747504 0.750786 0.248979 O\n0.747504 0.750786 0.751021 O\n0.001659 0.000000 0.257769 O\n0.001659 0.000000 0.742231 O\n0.000186 0.500000 0.250758 O\n0.000186 0.500000 0.749242 O\n0.488445 0.000000 0.239667 O\n0.488445 0.000000 0.760333 O\n0.496532 0.500000 0.248246 O\n0.496532 0.500000 0.751754 O\n0.002440 0.270733 0.000000 O\n0.000922 0.265410 0.500000 O\n0.002440 0.729267 0.000000 O\n0.000922 0.734590 0.500000 O\n0.491515 0.244223 0.000000 O\n0.495960 0.251406 0.500000 O\n0.491515 0.755777 0.000000 O\n0.495960 0.748594 0.500000 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "K-Mg-Na-O",
"density": 3.3524094665166944,
"density_atomic": 0.09880886495445282,
"volume": 637.5946128825651,
"volume_molar": 6.094737312057962,
"formula_full": "K1 Na1 Mg30 O31",
"formula_reduced": "KNaMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -385.92856237,
"energy_per_atom": -6.125850196349207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.63156237,
"band_gap": 2.4729,
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"is_magnetic": false,
"total_magnetization": 0.0013639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.094000Z",
"spacegroup": 25
},
{
"id": "mp-1040115",
"created_at": "2022-09-04T14:43:55.028169Z",
"structure_string": "Na1 Li1 Mg30 O31\n1.0\n8.510774 0.000000 0.000000\n0.000000 8.547476 0.000000\n0.000000 0.000000 8.568874\nNa Li Mg O\n1 1 30 31\ndirect\n0.000877 0.500000 0.000000 Na\n0.003546 0.000000 0.000000 Li\n0.001732 0.000000 0.500000 Mg\n0.004301 0.500000 0.500000 Mg\n0.497869 0.000000 0.000000 Mg\n0.482553 0.500000 0.000000 Mg\n0.498367 0.000000 0.500000 Mg\n0.496959 0.500000 0.500000 Mg\n0.000077 0.752310 0.754456 Mg\n0.000077 0.247690 0.754456 Mg\n0.000077 0.752310 0.245544 Mg\n0.000077 0.247690 0.245544 Mg\n0.500114 0.749958 0.751711 Mg\n0.500114 0.250042 0.751711 Mg\n0.500114 0.749958 0.248289 Mg\n0.500114 0.250042 0.248289 Mg\n0.756911 0.774949 0.000000 Mg\n0.756911 0.225051 0.000000 Mg\n0.751478 0.753471 0.500000 Mg\n0.751478 0.246529 0.500000 Mg\n0.241203 0.752434 0.000000 Mg\n0.241203 0.247566 0.000000 Mg\n0.248758 0.751322 0.500000 Mg\n0.248758 0.248678 0.500000 Mg\n0.753654 0.000000 0.750341 Mg\n0.753345 0.500000 0.727914 Mg\n0.753654 0.000000 0.249659 Mg\n0.753345 0.500000 0.272086 Mg\n0.245811 0.000000 0.753362 Mg\n0.244521 0.500000 0.752517 Mg\n0.245811 0.000000 0.246638 Mg\n0.244521 0.500000 0.247483 Mg\n0.738736 0.000000 0.000000 O\n0.747420 0.000000 0.500000 O\n0.745749 0.500000 0.500000 O\n0.259338 0.000000 0.000000 O\n0.255991 0.500000 0.000000 O\n0.252260 0.000000 0.500000 O\n0.253554 0.500000 0.500000 O\n0.749948 0.744211 0.755027 O\n0.749948 0.255789 0.755027 O\n0.749948 0.744211 0.244973 O\n0.749948 0.255789 0.244973 O\n0.250870 0.748650 0.751072 O\n0.250870 0.251350 0.751072 O\n0.250870 0.748650 0.248928 O\n0.250870 0.251350 0.248928 O\n0.994279 0.757193 0.000000 O\n0.994279 0.242807 0.000000 O\n0.998613 0.749912 0.500000 O\n0.998613 0.250088 0.500000 O\n0.509646 0.742282 0.000000 O\n0.509646 0.257718 0.000000 O\n0.501720 0.748509 0.500000 O\n0.501720 0.251491 0.500000 O\n0.998300 0.000000 0.741472 O\n0.995153 0.500000 0.738548 O\n0.998300 0.000000 0.258528 O\n0.995153 0.500000 0.261452 O\n0.501894 0.000000 0.749543 O\n0.508071 0.500000 0.755125 O\n0.501894 0.000000 0.250457 O\n0.508071 0.500000 0.244875 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
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"Li",
"Mg",
"O"
],
"chemical_system": "Li-Mg-Na-O",
"density": 3.343363766175677,
"density_atomic": 0.1010671093296545,
"volume": 623.3481932733473,
"volume_molar": 5.958556448228227,
"formula_full": "Na1 Li1 Mg30 O31",
"formula_reduced": "NaLiMg30O31",
"formula_anonymous": "ABC30D31",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:22.625000Z",
"spacegroup": 25
}
]
}