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{
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{
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"structure_string": "Mg14 Cr1 Co1 O16\n1.0\n8.521474 0.000000 0.000000\n0.000000 8.546698 0.000000\n0.000000 0.000000 4.269844\nMg Cr Co O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.244720 0.500000 Mg\n0.000000 0.755280 0.500000 Mg\n0.500000 0.248795 0.500000 Mg\n0.500000 0.751205 0.500000 Mg\n0.247867 0.000000 0.500000 Mg\n0.250625 0.500000 0.500000 Mg\n0.752133 0.000000 0.500000 Mg\n0.749375 0.500000 0.500000 Mg\n0.248936 0.245919 0.000000 Mg\n0.248936 0.754081 0.000000 Mg\n0.751064 0.245919 0.000000 Mg\n0.751064 0.754081 0.000000 Mg\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Co\n0.258033 0.000000 0.000000 O\n0.246951 0.500000 0.000000 O\n0.741967 0.000000 0.000000 O\n0.753049 0.500000 0.000000 O\n0.249052 0.250627 0.500000 O\n0.249052 0.749373 0.500000 O\n0.750948 0.250627 0.500000 O\n0.750948 0.749373 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.261627 0.000000 O\n0.000000 0.738373 0.000000 O\n0.500000 0.252918 0.000000 O\n0.500000 0.747082 0.000000 O\n",
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{
"id": "mp-761183",
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"structure_string": "Li4 Mn4 F16\n1.0\n4.627024 0.000000 0.000000\n0.000000 5.110811 0.000000\n0.000000 0.000000 11.359296\nLi Mn F\n4 4 16\ndirect\n0.000000 0.250000 0.058238 Li\n0.000000 0.750000 0.941762 Li\n0.500000 0.250000 0.558238 Li\n0.500000 0.750000 0.441762 Li\n0.000000 0.250000 0.322250 Mn\n0.000000 0.750000 0.677750 Mn\n0.500000 0.250000 0.822250 Mn\n0.500000 0.750000 0.177750 Mn\n0.219312 0.405986 0.197323 F\n0.219312 0.905986 0.802677 F\n0.256789 0.901531 0.064687 F\n0.256789 0.401531 0.935313 F\n0.243211 0.901531 0.564687 F\n0.243211 0.401531 0.435313 F\n0.280688 0.905986 0.302677 F\n0.280688 0.405986 0.697323 F\n0.719312 0.094014 0.697323 F\n0.719312 0.594014 0.302677 F\n0.756789 0.098469 0.435313 F\n0.756789 0.598469 0.564687 F\n0.743211 0.598469 0.064687 F\n0.743211 0.098469 0.935313 F\n0.780688 0.094014 0.197323 F\n0.780688 0.594014 0.802677 F\n",
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{
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"structure_string": "Li4 Fe4 F12\n1.0\n6.132567 0.000000 0.000000\n0.000000 6.132567 0.000000\n0.000000 0.000000 6.132567\nLi Fe F\n4 4 12\ndirect\n0.878304 0.878304 0.878304 Li\n0.121696 0.378304 0.621696 Li\n0.621696 0.121696 0.378304 Li\n0.378304 0.621696 0.121696 Li\n0.161587 0.161587 0.161587 Fe\n0.338413 0.838413 0.661587 Fe\n0.661587 0.338413 0.838413 Fe\n0.838413 0.661587 0.338413 Fe\n0.013344 0.734913 0.620154 F\n0.265087 0.120154 0.486656 F\n0.120154 0.486656 0.265087 F\n0.379846 0.513344 0.765087 F\n0.234913 0.879846 0.986656 F\n0.486656 0.265087 0.120154 F\n0.513344 0.765087 0.379846 F\n0.765087 0.379846 0.513344 F\n0.620154 0.013344 0.734913 F\n0.879846 0.986656 0.234913 F\n0.734913 0.620154 0.013344 F\n0.986656 0.234913 0.879846 F\n",
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"formula_full": "Li4 Fe4 F12",
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{
"id": "mp-1044722",
"created_at": "2022-09-04T14:46:59.185207Z",
"structure_string": "Bi4 O8\n1.0\n3.987830 -3.909984 0.000000\n3.987830 3.909984 0.000000\n0.154173 0.000000 5.582741\nBi O\n4 8\ndirect\n0.855111 0.855111 0.855111 Bi\n0.868487 0.366144 0.366144 Bi\n0.366144 0.366144 0.868487 Bi\n0.366144 0.868487 0.366144 Bi\n0.583048 0.138942 0.583048 O\n0.583048 0.583048 0.138942 O\n0.138943 0.583048 0.583048 O\n0.642305 0.642305 0.642305 O\n0.160284 0.160284 0.160284 O\n0.652030 0.080952 0.080952 O\n0.080952 0.080952 0.652030 O\n0.080952 0.652030 0.080952 O\n",
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"volume": 174.09611995196929,
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"formula_full": "Bi4 O8",
"formula_reduced": "BiO2",
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{
"id": "mp-1233597",
"created_at": "2022-09-04T14:46:59.070075Z",
"structure_string": "Mg1 Mn6 O5 F7\n1.0\n-4.784006 4.697791 3.046672\n0.209795 4.978956 -3.167291\n-5.159748 -0.242539 -3.227764\nMg Mn O F\n1 6 5 7\ndirect\n0.665056 0.334107 0.814603 Mg\n0.861876 0.726721 0.616684 Mn\n0.674856 0.322101 0.323365 Mn\n0.332156 0.696362 0.643710 Mn\n0.157170 0.288924 0.341245 Mn\n0.512567 0.916765 0.089201 Mn\n0.004277 0.981488 0.015804 Mn\n0.628748 0.570465 0.528986 O\n0.958285 0.195143 0.243333 O\n0.710836 0.095527 0.099141 O\n0.048846 0.788018 0.775614 O\n0.322497 0.956345 0.394793 O\n0.657515 0.057741 0.676450 F\n0.370346 0.412299 0.919206 F\n0.296853 0.927706 0.922778 F\n0.377307 0.413391 0.404694 F\n0.673378 0.591555 0.982410 F\n0.959565 0.324326 0.693923 F\n0.028604 0.661435 0.284892 F\n",
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{
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"structure_string": "Dy12 Ga2 Co4\n1.0\n4.637478 4.772173 4.965283\n4.637478 -4.772173 -4.965283\n-4.637478 4.772173 -4.965283\nDy Ga Co\n12 2 4\ndirect\n0.300231 0.267178 0.567408 Dy\n0.699769 0.732822 0.432592 Dy\n0.300231 0.732822 0.033053 Dy\n0.699769 0.267178 0.966947 Dy\n0.192810 0.514363 0.321553 Dy\n0.192810 0.871257 0.678447 Dy\n0.807190 0.485637 0.678447 Dy\n0.807190 0.128743 0.321553 Dy\n0.400503 0.217490 0.183013 Dy\n0.034476 0.217490 0.816987 Dy\n0.965524 0.782510 0.183013 Dy\n0.599497 0.782510 0.816987 Dy\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.135323 0.500000 0.635323 Co\n0.864677 0.500000 0.364677 Co\n0.000000 0.113045 0.113045 Co\n0.000000 0.886955 0.886955 Co\n",
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{
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"structure_string": "Si2 O4\n1.0\n-2.364626 2.881011 3.125430\n2.364626 -2.881011 3.125430\n2.364626 2.881011 -3.125430\nSi O\n2 4\ndirect\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n0.985331 0.632577 0.352754 O\n0.720177 0.867423 0.852754 O\n0.279823 0.132577 0.147246 O\n0.014669 0.367423 0.647246 O\n",
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"formula_full": "Si2 O4",
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{
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"created_at": "2022-09-04T14:46:59.082084Z",
"structure_string": "Rb2 Co1 F4\n1.0\n-2.101867 2.101867 6.938967\n2.101867 -2.101867 6.938967\n2.101867 2.101867 -6.938967\nRb Co F\n2 1 4\ndirect\n0.645246 0.645246 0.000000 Rb\n0.354754 0.354754 0.000000 Rb\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.853290 0.853290 0.000000 F\n0.146710 0.146710 0.000000 F\n",
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"formula_full": "Rb2 Co1 F4",
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{
"id": "mp-850982",
"created_at": "2022-09-04T14:46:59.085899Z",
"structure_string": "Li2 Co6 O4 F12\n1.0\n0.023625 4.601089 -0.008027\n-0.657776 -0.013043 5.466468\n10.217947 0.052861 -0.051389\nLi Co O F\n2 6 4 12\ndirect\n0.000000 0.000001 0.999999 Li\n0.500002 0.999998 0.500001 Li\n0.000000 0.499999 0.500000 Co\n0.968052 0.730407 0.246102 Co\n0.031951 0.269593 0.753898 Co\n0.499998 0.500002 0.000000 Co\n0.470846 0.270953 0.255517 Co\n0.529153 0.729044 0.744483 Co\n0.693364 0.526372 0.172769 O\n0.189823 0.469865 0.331413 O\n0.810178 0.530135 0.668587 O\n0.306638 0.473633 0.827231 O\n0.195931 0.717203 0.074256 F\n0.689031 0.275974 0.422290 F\n0.310971 0.724021 0.577711 F\n0.804064 0.282799 0.925743 F\n0.302907 0.228440 0.074217 F\n0.800722 0.774195 0.426939 F\n0.199278 0.225800 0.573060 F\n0.697088 0.771562 0.925783 F\n0.775962 0.029674 0.182733 F\n0.273916 0.966013 0.313772 F\n0.726086 0.033985 0.686229 F\n0.224041 0.970330 0.817268 F\n",
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{
"id": "mp-1075693",
"created_at": "2022-09-04T14:46:59.094965Z",
"structure_string": "Mg10 Si18\n1.0\n7.606799 0.000000 0.000000\n3.778542 6.673121 0.000000\n1.692399 2.436783 9.590076\nMg Si\n10 18\ndirect\n0.514030 0.967028 0.714736 Mg\n0.164128 0.885232 0.356603 Mg\n0.376821 0.410741 0.532916 Mg\n0.722548 0.499185 0.391924 Mg\n0.124869 0.186099 0.537849 Mg\n0.880310 0.688959 0.555739 Mg\n0.363749 0.973325 0.057926 Mg\n0.784290 0.950128 0.913696 Mg\n0.874618 0.215179 0.062449 Mg\n0.464533 0.605104 0.919157 Mg\n0.770966 0.844639 0.217672 Si\n0.118379 0.537656 0.975027 Si\n0.722881 0.119345 0.361126 Si\n0.127510 0.793506 0.695867 Si\n0.447159 0.518322 0.229123 Si\n0.717770 0.363488 0.721635 Si\n0.489117 0.232043 0.122723 Si\n0.831267 0.592828 0.852157 Si\n0.125948 0.296938 0.198408 Si\n0.805764 0.098027 0.594393 Si\n0.126090 0.999132 0.848632 Si\n0.111372 0.779056 0.097928 Si\n0.490936 0.974791 0.399879 Si\n0.130336 0.325474 0.760942 Si\n0.429272 0.296841 0.852751 Si\n0.720993 0.612398 0.104890 Si\n0.468241 0.703394 0.592011 Si\n0.096208 0.531267 0.331614 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
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"volume": 486.802712378273,
"volume_molar": 10.469980201041981,
"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
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"updated_at": "2021-11-28T01:37:48.029000Z",
"spacegroup": 1
},
{
"id": "mp-14049",
"created_at": "2022-09-04T14:46:57.235865Z",
"structure_string": "Ba12 Al8 Si12 O48\n1.0\n-6.336133 6.336133 6.336133\n6.336133 -6.336133 6.336133\n6.336133 6.336133 -6.336133\nBa Al Si O\n12 8 12 48\ndirect\n0.875000 0.625000 0.250000 Ba\n0.625000 0.250000 0.875000 Ba\n0.875000 0.750000 0.625000 Ba\n0.750000 0.625000 0.875000 Ba\n0.250000 0.875000 0.625000 Ba\n0.625000 0.875000 0.750000 Ba\n0.125000 0.375000 0.750000 Ba\n0.375000 0.750000 0.125000 Ba\n0.125000 0.250000 0.375000 Ba\n0.250000 0.375000 0.125000 Ba\n0.750000 0.125000 0.375000 Ba\n0.375000 0.125000 0.250000 Ba\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.875000 0.250000 0.125000 Si\n0.625000 0.750000 0.375000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.695386 0.081932 0.684470 O\n0.113455 0.010916 0.695386 O\n0.684470 0.489084 0.602539 O\n0.602539 0.684470 0.489084 O\n0.897461 0.386545 0.081932 O\n0.081932 0.897461 0.386545 O\n0.010916 0.695386 0.113455 O\n0.418068 0.113455 0.602539 O\n0.386545 0.804614 0.489084 O\n0.010916 0.815530 0.897461 O\n0.113455 0.602539 0.418068 O\n0.489084 0.386545 0.804614 O\n0.815530 0.897461 0.010916 O\n0.684470 0.695386 0.081932 O\n0.081932 0.684470 0.695386 O\n0.602539 0.418068 0.113455 O\n0.815530 0.418068 0.804614 O\n0.804614 0.489084 0.386545 O\n0.804614 0.815530 0.418068 O\n0.897461 0.010916 0.815530 O\n0.418068 0.804614 0.815530 O\n0.386545 0.081932 0.897461 O\n0.695386 0.113455 0.010916 O\n0.489084 0.602539 0.684470 O\n0.304614 0.918068 0.315530 O\n0.886545 0.989084 0.304614 O\n0.315530 0.510916 0.397461 O\n0.397461 0.315530 0.510916 O\n0.102539 0.613455 0.918068 O\n0.918068 0.102539 0.613455 O\n0.989084 0.304614 0.886545 O\n0.581932 0.886545 0.397461 O\n0.613455 0.195386 0.510916 O\n0.989084 0.184470 0.102539 O\n0.886545 0.397461 0.581932 O\n0.510916 0.613455 0.195386 O\n0.184470 0.102539 0.989084 O\n0.315530 0.304614 0.918068 O\n0.918068 0.315530 0.304614 O\n0.397461 0.581932 0.886545 O\n0.184470 0.581932 0.195386 O\n0.195386 0.510916 0.613455 O\n0.195386 0.184470 0.581932 O\n0.102539 0.989084 0.184470 O\n0.581932 0.195386 0.184470 O\n0.613455 0.918068 0.102539 O\n0.304614 0.886545 0.989084 O\n0.510916 0.397461 0.315530 O\n",
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"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Al-Ba-O-Si",
"density": 4.84499482675507,
"density_atomic": 0.07862436323090888,
"volume": 1017.4963168229556,
"volume_molar": 7.659382553361743,
"formula_full": "Ba12 Al8 Si12 O48",
"formula_reduced": "Ba3Al2(SiO4)3",
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"energy": -608.05547702,
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"formation_energy": null,
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"energy_uncorrected": -575.07947702,
"band_gap": 3.2602,
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"total_magnetization": 0.000522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.337000Z",
"spacegroup": 230
}
]
}