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{
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{
"id": "mp-1214864",
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"structure_string": "Al4 Ga4 Bi4 O18\n1.0\n0.000000 0.000000 5.846570\n7.944061 0.000000 0.000000\n0.000000 8.312155 0.000000\nAl Ga Bi O\n4 4 4 18\ndirect\n0.241553 0.000000 0.500000 Al\n0.758447 0.000000 0.500000 Al\n0.758447 0.500000 0.000000 Al\n0.241553 0.500000 0.000000 Al\n0.000000 0.152710 0.163701 Ga\n0.000000 0.847290 0.836299 Ga\n0.000000 0.347290 0.663701 Ga\n0.000000 0.652710 0.336299 Ga\n0.500000 0.328842 0.332905 Bi\n0.500000 0.671158 0.667095 Bi\n0.500000 0.171158 0.832905 Bi\n0.500000 0.828842 0.167095 Bi\n0.500000 0.359002 0.069000 O\n0.500000 0.640998 0.931000 O\n0.500000 0.140998 0.569000 O\n0.500000 0.859002 0.431000 O\n0.255013 0.127144 0.299062 O\n0.744987 0.872856 0.700938 O\n0.255013 0.872856 0.700938 O\n0.744987 0.372856 0.799062 O\n0.744987 0.127144 0.299062 O\n0.255013 0.627144 0.200938 O\n0.744987 0.627144 0.200938 O\n0.255013 0.372856 0.799062 O\n0.000000 0.371293 0.087382 O\n0.000000 0.628707 0.912618 O\n0.000000 0.128707 0.587382 O\n0.000000 0.871293 0.412618 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1228953",
"created_at": "2022-09-04T14:39:05.621749Z",
"structure_string": "Al4 Ga2 N6\n1.0\n1.577382 5.783143 0.000000\n-1.577382 5.783143 0.000000\n0.000000 1.911866 7.222200\nAl Ga N\n4 2 6\ndirect\n0.056189 0.056189 0.389080 Al\n0.111122 0.111122 0.776834 Al\n0.777511 0.777511 0.444756 Al\n0.445489 0.445489 0.112664 Al\n0.722310 0.722310 0.057920 Ga\n0.390370 0.390370 0.721742 Ga\n0.852293 0.852293 0.185126 N\n0.518718 0.518718 0.852724 N\n0.182136 0.182136 0.515322 N\n0.235195 0.235195 0.901408 N\n0.905310 0.905310 0.563996 N\n0.567993 0.567993 0.243229 N\n",
"nsites": 12,
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"elements": [
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"N"
],
"chemical_system": "Al-Ga-N",
"density": 4.176547961642124,
"density_atomic": 0.09107117241948609,
"volume": 131.7650764912346,
"volume_molar": 6.612565315686513,
"formula_full": "Al4 Ga2 N6",
"formula_reduced": "Al2GaN3",
"formula_anonymous": "AB2C3",
"energy": -86.27258241999999,
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"updated_at": "2021-11-28T01:34:25.184000Z",
"spacegroup": 8
},
{
"id": "mp-1228998",
"created_at": "2022-09-04T14:46:01.836340Z",
"structure_string": "Al2 Ga1 P3 O12\n1.0\n2.498464 4.350995 0.000000\n-2.498464 4.350995 0.000000\n0.000000 0.029654 11.131611\nAl Ga P O\n2 1 3 12\ndirect\n0.464201 0.000066 0.165064 Al\n0.999934 0.535799 0.834936 Al\n0.533402 0.466598 0.500000 Ga\n0.533921 0.466079 0.000000 P\n0.465183 0.999584 0.669222 P\n0.000416 0.534817 0.330778 P\n0.591178 0.103412 0.563398 O\n0.120984 0.294824 0.228391 O\n0.294007 0.581533 0.898034 O\n0.896588 0.408822 0.436602 O\n0.705176 0.879016 0.771609 O\n0.418467 0.705993 0.101966 O\n0.584123 0.157746 0.050073 O\n0.156793 0.265136 0.717492 O\n0.255480 0.597004 0.375104 O\n0.842254 0.415877 0.949927 O\n0.734864 0.843207 0.282508 O\n0.402996 0.744520 0.624896 O\n",
"nsites": 18,
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"elements": [
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"P",
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],
"chemical_system": "Al-Ga-O-P",
"density": 2.8034830580636507,
"density_atomic": 0.07437428571145542,
"volume": 242.01913104528234,
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"formula_full": "Al2 Ga1 P3 O12",
"formula_reduced": "Al2Ga(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -138.92732159,
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},
{
"id": "mp-9751",
"created_at": "2022-09-04T14:42:52.081223Z",
"structure_string": "Al4 Ge4 O14\n1.0\n3.912178 3.639569 0.000000\n-3.912178 3.639569 0.000000\n0.000000 3.460183 9.182893\nAl Ge O\n4 4 14\ndirect\n0.408457 0.253899 0.977874 Al\n0.746101 0.591543 0.522126 Al\n0.591543 0.746101 0.022126 Al\n0.253899 0.408457 0.477874 Al\n0.486929 0.989890 0.705682 Ge\n0.010110 0.513071 0.794318 Ge\n0.513071 0.010110 0.294318 Ge\n0.989890 0.486929 0.205682 Ge\n0.559244 0.014452 0.871972 O\n0.985548 0.440756 0.628028 O\n0.440756 0.985548 0.128028 O\n0.014452 0.559244 0.371972 O\n0.484084 0.314140 0.601127 O\n0.685860 0.515916 0.898873 O\n0.515916 0.685860 0.398873 O\n0.314140 0.484084 0.101127 O\n0.836946 0.163054 0.250000 O\n0.163054 0.836946 0.750000 O\n0.850270 0.715514 0.103515 O\n0.284486 0.149730 0.396485 O\n0.149730 0.284486 0.896485 O\n0.715514 0.850270 0.603515 O\n",
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"chemical_system": "Al-Ge-O",
"density": 3.9527090647187877,
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"formula_full": "Al4 Ge4 O14",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 15
},
{
"id": "mp-643346",
"created_at": "2022-09-04T14:43:06.656388Z",
"structure_string": "Al4 Ge2 H4 O12\n1.0\n4.224202 2.705123 0.000000\n-4.224202 2.705123 0.000000\n0.000000 2.027150 8.832104\nAl Ge H O\n4 2 4 12\ndirect\n0.557692 0.291502 0.914445 Al\n0.708498 0.442308 0.585555 Al\n0.442308 0.708498 0.085555 Al\n0.291502 0.557692 0.414445 Al\n0.276018 0.723982 0.750000 Ge\n0.723982 0.276018 0.250000 Ge\n0.964629 0.137894 0.932387 H\n0.862106 0.035371 0.567613 H\n0.035371 0.862106 0.067613 H\n0.137894 0.964629 0.432387 H\n0.479294 0.666239 0.588992 O\n0.333761 0.520706 0.911008 O\n0.520706 0.333761 0.411008 O\n0.666239 0.479294 0.088992 O\n0.423872 0.118791 0.739479 O\n0.881209 0.576128 0.760521 O\n0.576128 0.881209 0.260521 O\n0.118791 0.423872 0.239479 O\n0.748224 0.050107 0.956431 O\n0.949893 0.251776 0.543569 O\n0.251776 0.949893 0.043569 O\n0.050107 0.748224 0.456431 O\n",
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"formula_full": "Al4 Ge2 H4 O12",
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{
"id": "mp-561437",
"created_at": "2022-09-04T14:40:03.444665Z",
"structure_string": "Al8 Ge4 O16 F8\n1.0\n4.817930 0.000000 0.000000\n0.000000 8.631714 0.000000\n0.000000 0.000000 9.087404\nAl Ge O F\n8 4 16 8\ndirect\n0.593638 0.082194 0.868970 Al\n0.093638 0.917806 0.631030 Al\n0.406362 0.582194 0.131030 Al\n0.406362 0.917806 0.131030 Al\n0.906362 0.417806 0.368970 Al\n0.093638 0.582194 0.631030 Al\n0.906362 0.082194 0.368970 Al\n0.593638 0.417806 0.868970 Al\n0.399329 0.250000 0.559989 Ge\n0.600671 0.750000 0.440011 Ge\n0.899329 0.750000 0.940011 Ge\n0.100671 0.250000 0.059989 Ge\n0.204113 0.084059 0.509124 O\n0.458718 0.250000 0.753771 O\n0.795887 0.915941 0.490876 O\n0.780343 0.250000 0.964564 O\n0.541282 0.750000 0.246229 O\n0.204113 0.415941 0.509124 O\n0.295887 0.084059 0.009124 O\n0.958718 0.750000 0.746229 O\n0.295887 0.415941 0.009124 O\n0.219657 0.750000 0.035436 O\n0.704113 0.915941 0.990876 O\n0.280343 0.750000 0.535436 O\n0.719657 0.250000 0.464564 O\n0.704113 0.584059 0.990876 O\n0.795887 0.584059 0.490876 O\n0.041282 0.250000 0.253771 O\n0.104316 0.947464 0.250823 F\n0.104316 0.552536 0.250823 F\n0.395684 0.552536 0.750823 F\n0.604316 0.052536 0.249177 F\n0.895684 0.052536 0.749177 F\n0.395684 0.947464 0.750823 F\n0.604316 0.447464 0.249177 F\n0.895684 0.447464 0.749177 F\n",
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"formula_full": "Al8 Ge4 O16 F8",
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{
"id": "mp-1197018",
"created_at": "2022-09-04T14:46:25.347241Z",
"structure_string": "Al8 Ge4 O24\n1.0\n4.725792 0.000000 0.000000\n0.000000 8.707810 0.000000\n0.000000 0.000000 9.371700\nAl Ge O\n8 4 24\ndirect\n0.097261 0.581011 0.127932 Al\n0.402739 0.918989 0.627932 Al\n0.902739 0.081011 0.872068 Al\n0.597261 0.418989 0.372068 Al\n0.902739 0.418989 0.872068 Al\n0.597261 0.081011 0.372068 Al\n0.097261 0.918989 0.127932 Al\n0.402739 0.581011 0.627932 Al\n0.598432 0.750000 0.936566 Ge\n0.901568 0.750000 0.436566 Ge\n0.401568 0.250000 0.063434 Ge\n0.098432 0.250000 0.563434 Ge\n0.276111 0.750000 0.034391 O\n0.223889 0.750000 0.534391 O\n0.723889 0.250000 0.965609 O\n0.776111 0.250000 0.465609 O\n0.959379 0.750000 0.247945 O\n0.540621 0.750000 0.747945 O\n0.040621 0.250000 0.752055 O\n0.459379 0.250000 0.252055 O\n0.793353 0.585602 0.990575 O\n0.706647 0.914398 0.490575 O\n0.206647 0.085602 0.009425 O\n0.293353 0.414398 0.509425 O\n0.206647 0.414398 0.009425 O\n0.293353 0.085602 0.509425 O\n0.793353 0.914398 0.990575 O\n0.706647 0.585602 0.490575 O\n0.389344 0.545802 0.254674 O\n0.110656 0.954198 0.754674 O\n0.610656 0.045802 0.745326 O\n0.889344 0.454198 0.245326 O\n0.610656 0.454198 0.745326 O\n0.889344 0.045802 0.245326 O\n0.389344 0.954198 0.254674 O\n0.110656 0.545802 0.754674 O\n",
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"formula_full": "Al8 Ge4 O24",
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{
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0.195214 H\n0.944849 0.623393 0.858474 H\n0.555151 0.623393 0.358474 H\n0.777584 0.555636 0.861682 H\n0.325288 0.527833 0.907436 H\n0.722416 0.555636 0.361682 H\n0.174712 0.527833 0.407436 H\n0.930475 0.560769 0.517937 H\n0.043826 0.524027 0.625645 H\n0.569525 0.560769 0.017937 H\n0.456174 0.524027 0.125645 H\n0.820392 0.472135 0.981354 H\n0.320392 0.527865 0.518646 H\n0.679608 0.472135 0.481354 H\n0.179608 0.527865 0.018646 H\n0.543826 0.475973 0.874355 H\n0.430475 0.439231 0.982063 H\n0.956174 0.475973 0.374355 H\n0.069525 0.439231 0.482063 H\n0.825288 0.472167 0.592564 H\n0.277584 0.444364 0.638318 H\n0.674712 0.472167 0.092564 H\n0.222416 0.444364 0.138318 H\n0.444849 0.376607 0.641526 H\n0.055151 0.376607 0.141526 H\n0.175533 0.350623 0.804786 H\n0.324467 0.350623 0.304786 H\n0.806558 0.278919 0.669818 H\n0.693442 0.278919 0.169818 H\n0.466532 0.262746 0.509584 H\n0.114170 0.228836 0.800491 H\n0.033468 0.262746 0.009584 H\n0.385830 0.228836 0.300491 H\n0.497252 0.155988 0.900493 H\n0.002748 0.155988 0.400493 H\n0.238312 0.149653 0.503117 H\n0.261688 0.149653 0.003117 H\n0.639707 0.121683 0.548310 H\n0.921287 0.089487 0.959661 H\n0.860293 0.121683 0.048310 H\n0.578713 0.089487 0.459661 H\n0.544156 0.998181 0.853930 H\n0.761364 0.015292 0.892062 H\n0.955844 0.998181 0.353930 H\n0.738636 0.015292 0.392062 H\n0.864298 0.831771 0.619819 S\n0.635702 0.831771 0.119819 S\n0.489484 0.731232 0.737841 S\n0.010516 0.731232 0.237841 S\n0.197764 0.693004 0.751950 S\n0.302236 0.693004 0.251950 S\n0.697764 0.306996 0.748050 S\n0.802236 0.306996 0.248050 S\n0.989484 0.268768 0.762159 S\n0.510516 0.268768 0.262159 S\n0.364298 0.168229 0.880181 S\n0.135702 0.168229 0.380181 S\n0.359233 0.999722 0.967820 O\n0.140767 0.999722 0.467820 O\n0.113724 0.973224 0.993946 O\n0.386276 0.973224 0.493946 O\n0.773773 0.916391 0.958280 O\n0.726227 0.916391 0.458280 O\n0.853172 0.884540 0.764978 O\n0.040090 0.881802 0.599278 O\n0.646828 0.884540 0.264978 O\n0.459910 0.881802 0.099278 O\n0.440046 0.806668 0.824607 O\n0.252262 0.806115 0.725041 O\n0.548376 0.804716 0.786820 O\n0.059954 0.806668 0.324607 O\n0.247738 0.806115 0.225041 O\n0.478534 0.792551 0.591945 O\n0.951624 0.804716 0.286820 O\n0.021466 0.792551 0.091945 O\n0.146455 0.764164 0.668110 O\n0.924905 0.749158 0.607158 O\n0.353545 0.764164 0.168110 O\n0.651334 0.746388 0.644743 O\n0.575095 0.749158 0.107158 O\n0.848666 0.746388 0.144743 O\n0.930545 0.701697 0.933337 O\n0.179320 0.699744 0.900159 O\n0.816813 0.707450 0.572517 O\n0.569455 0.701697 0.433337 O\n0.320680 0.699744 0.400159 O\n0.683187 0.707450 0.072517 O\n0.334028 0.659371 0.899438 O\n0.165972 0.659371 0.399438 O\n0.816708 0.574304 0.911660 O\n0.683292 0.574304 0.411660 O\n0.067602 0.549703 0.539407 O\n0.491439 0.531052 0.748258 O\n0.432398 0.549703 0.039407 O\n0.008561 0.531052 0.248258 O\n0.211830 0.501623 0.717500 O\n0.711830 0.498377 0.782500 O\n0.288170 0.501623 0.217500 O\n0.788170 0.498377 0.282500 O\n0.991439 0.468948 0.751742 O\n0.567602 0.450297 0.960593 O\n0.508561 0.468948 0.251742 O\n0.932398 0.450297 0.460593 O\n0.316708 0.425696 0.588340 O\n0.183292 0.425696 0.088340 O\n0.834028 0.340629 0.600562 O\n0.665972 0.340629 0.100562 O\n0.316813 0.292550 0.927483 O\n0.679320 0.300256 0.599841 O\n0.430545 0.298303 0.566663 O\n0.183187 0.292550 0.427483 O\n0.820680 0.300256 0.099841 O\n0.069455 0.298303 0.066663 O\n0.151334 0.253612 0.855257 O\n0.424905 0.250842 0.892842 O\n0.348666 0.253612 0.355257 O\n0.646455 0.235836 0.831890 O\n0.075095 0.250842 0.392842 O\n0.853545 0.235836 0.331890 O\n0.978534 0.207449 0.908055 O\n0.048376 0.195284 0.713180 O\n0.521466 0.207449 0.408055 O\n0.752261 0.193885 0.774959 O\n0.940046 0.193332 0.675393 O\n0.451624 0.195284 0.213180 O\n0.747738 0.193885 0.274959 O\n0.559954 0.193332 0.175393 O\n0.540090 0.118198 0.900722 O\n0.353172 0.115460 0.735022 O\n0.959910 0.118198 0.400722 O\n0.146828 0.115460 0.235022 O\n0.273773 0.083609 0.541720 O\n0.226227 0.083609 0.041720 O\n0.613724 0.026776 0.506054 O\n0.886276 0.026776 0.006054 O\n0.859233 0.000278 0.532180 O\n0.640767 0.000278 0.032180 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-O-S",
"density": 2.0386025063643602,
"density_atomic": 0.10351113057614031,
"volume": 1584.370676729934,
"volume_molar": 5.817867823953732,
"formula_full": "Al8 H64 S12 O80",
"formula_reduced": "Al2H16S3O20",
"formula_anonymous": "A2B3C16D20",
"energy": -976.96899415,
"energy_per_atom": -5.957128013109756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -922.00899415,
"band_gap": 5.397799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.169000Z",
"spacegroup": 14
}
]
}