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{
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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-1040210",
"created_at": "2022-09-04T14:46:03.091717Z",
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{
"id": "mp-1098505",
"created_at": "2022-09-04T14:42:28.092397Z",
"structure_string": "Cs1 Li1 Mg30 O31\n1.0\n8.555680 0.000000 0.000000\n0.000000 8.696895 0.000000\n0.000000 0.000000 8.760895\nCs Li Mg O\n1 1 30 31\ndirect\n0.500000 0.014816 0.000000 Cs\n0.000000 0.027538 0.000000 Li\n0.000000 0.005978 0.500000 Mg\n0.500000 0.001970 0.500000 Mg\n0.000000 0.481320 0.000000 Mg\n0.500000 0.505154 0.000000 Mg\n0.000000 0.497606 0.500000 Mg\n0.500000 0.499372 0.500000 Mg\n0.241397 0.995824 0.251465 Mg\n0.758603 0.995824 0.251465 Mg\n0.241397 0.995824 0.748535 Mg\n0.758603 0.995824 0.748535 Mg\n0.248427 0.501758 0.250438 Mg\n0.751573 0.501758 0.250438 Mg\n0.248427 0.501758 0.749562 Mg\n0.751573 0.501758 0.749562 Mg\n0.266028 0.748280 0.000000 Mg\n0.733972 0.748280 0.000000 Mg\n0.252847 0.750555 0.500000 Mg\n0.747153 0.750555 0.500000 Mg\n0.245017 0.255318 0.000000 Mg\n0.754983 0.255318 0.000000 Mg\n0.250000 0.248339 0.500000 Mg\n0.750000 0.248339 0.500000 Mg\n0.000000 0.756238 0.271580 Mg\n0.500000 0.748164 0.259326 Mg\n0.000000 0.756238 0.728420 Mg\n0.500000 0.748164 0.740674 Mg\n0.000000 0.243023 0.249502 Mg\n0.500000 0.255995 0.255488 Mg\n0.000000 0.243023 0.750498 Mg\n0.500000 0.255995 0.744512 Mg\n0.500000 0.721562 0.000000 O\n0.000000 0.744075 0.500000 O\n0.500000 0.740610 0.500000 O\n0.000000 0.254811 0.000000 O\n0.500000 0.293790 0.000000 O\n0.000000 0.255889 0.500000 O\n0.500000 0.256808 0.500000 O\n0.245929 0.747616 0.249588 O\n0.754071 0.747616 0.249588 O\n0.245929 0.747616 0.750412 O\n0.754071 0.747616 0.750412 O\n0.249685 0.248841 0.244813 O\n0.750315 0.248841 0.244813 O\n0.249685 0.248841 0.755187 O\n0.750315 0.248841 0.755187 O\n0.203440 0.969726 0.000000 O\n0.796560 0.969726 0.000000 O\n0.245177 0.999733 0.500000 O\n0.754823 0.999733 0.500000 O\n0.235962 0.510654 0.000000 O\n0.764038 0.510654 0.000000 O\n0.246887 0.498656 0.500000 O\n0.753113 0.498656 0.500000 O\n0.000000 0.999093 0.268445 O\n0.500000 0.993541 0.283917 O\n0.000000 0.999093 0.731555 O\n0.500000 0.993541 0.716083 O\n0.000000 0.506742 0.245239 O\n0.500000 0.502216 0.256255 O\n0.000000 0.506742 0.754761 O\n0.500000 0.502216 0.743745 O\n",
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{
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{
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"structure_string": "Rb1 Mg30 B1 O31\n1.0\n8.685794 0.000000 0.000000\n0.000000 8.685794 0.000000\n0.000000 0.000000 8.505603\nRb Mg B O\n1 30 1 31\ndirect\n0.000000 0.000000 0.056305 Rb\n0.500000 0.000000 0.996059 Mg\n0.000000 0.500000 0.996059 Mg\n0.000000 0.000000 0.503813 Mg\n0.500000 0.000000 0.502174 Mg\n0.000000 0.500000 0.502174 Mg\n0.500000 0.500000 0.500364 Mg\n0.255649 0.255649 0.996751 Mg\n0.744351 0.255649 0.996751 Mg\n0.255649 0.744351 0.996751 Mg\n0.744351 0.744351 0.996751 Mg\n0.249850 0.249850 0.500120 Mg\n0.750150 0.249850 0.500120 Mg\n0.249850 0.750150 0.500120 Mg\n0.750150 0.750150 0.500120 Mg\n0.272782 0.000000 0.251969 Mg\n0.727218 0.000000 0.251969 Mg\n0.261144 0.500000 0.243401 Mg\n0.738856 0.500000 0.243401 Mg\n0.246336 0.000000 0.753818 Mg\n0.753664 0.000000 0.753818 Mg\n0.237380 0.500000 0.750200 Mg\n0.762620 0.500000 0.750200 Mg\n0.000000 0.272782 0.251969 Mg\n0.500000 0.261144 0.243401 Mg\n0.000000 0.727218 0.251969 Mg\n0.500000 0.738856 0.243401 Mg\n0.000000 0.246336 0.753818 Mg\n0.500000 0.237380 0.750200 Mg\n0.000000 0.753664 0.753818 Mg\n0.500000 0.762620 0.750200 Mg\n0.500000 0.500000 0.943100 B\n0.500000 0.000000 0.256264 O\n0.000000 0.500000 0.256264 O\n0.500000 0.500000 0.267985 O\n0.000000 0.000000 0.739405 O\n0.500000 0.000000 0.744004 O\n0.000000 0.500000 0.744004 O\n0.500000 0.500000 0.781560 O\n0.249103 0.249103 0.247996 O\n0.750897 0.249103 0.247996 O\n0.249103 0.750897 0.247996 O\n0.750897 0.750897 0.247996 O\n0.250716 0.250716 0.748854 O\n0.749284 0.250716 0.748854 O\n0.250716 0.749284 0.748854 O\n0.749284 0.749284 0.748854 O\n0.275578 0.000000 0.999077 O\n0.724422 0.000000 0.999077 O\n0.249562 0.500000 0.994799 O\n0.750438 0.500000 0.994799 O\n0.251852 0.000000 0.498394 O\n0.748148 0.000000 0.498394 O\n0.252973 0.500000 0.504736 O\n0.747027 0.500000 0.504736 O\n0.000000 0.275578 0.999077 O\n0.500000 0.249562 0.994799 O\n0.000000 0.724422 0.999077 O\n0.500000 0.750438 0.994799 O\n0.000000 0.251852 0.498394 O\n0.500000 0.252973 0.504736 O\n0.000000 0.748148 0.498394 O\n0.500000 0.747027 0.504736 O\n",
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"nelements": 4,
"elements": [
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"B",
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],
"chemical_system": "B-Mg-O-Rb",
"density": 3.419499890048104,
"density_atomic": 0.09817849971559234,
"volume": 641.6883552152567,
"volume_molar": 6.133869205014533,
"formula_full": "Rb1 Mg30 B1 O31",
"formula_reduced": "RbMg30BO31",
"formula_anonymous": "ABC30D31",
"energy": -385.04315588,
"energy_per_atom": -6.111796125079365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.74615588,
"band_gap": 0.0506000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.440000Z",
"spacegroup": 99
},
{
"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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"nelements": 4,
"elements": [
"Na",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-Na-O",
"density": 3.7155426541660184,
"density_atomic": 0.09881163453798084,
"volume": 637.5767417933391,
"volume_molar": 6.094566483145496,
"formula_full": "Na1 Hf1 Mg30 O31",
"formula_reduced": "NaHfMg30O31",
"formula_anonymous": "ABC30D31",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -376.1632245,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.817000Z",
"spacegroup": 99
}
]
}