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{
"id": "mp-1182728",
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{
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"created_at": "2022-09-04T14:43:55.236247Z",
"structure_string": "Sr6 Li23\n1.0\n0.000000 7.385825 7.385825\n7.385825 0.000000 7.385825\n7.385825 7.385825 0.000000\nSr Li\n6 23\ndirect\n0.206088 0.206088 0.793912 Sr\n0.206088 0.793912 0.793912 Sr\n0.793912 0.206088 0.206088 Sr\n0.206088 0.793912 0.206088 Sr\n0.793912 0.206088 0.793912 Sr\n0.793912 0.793912 0.206088 Sr\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.621732 0.134804 0.621732 Li\n0.378268 0.378268 0.865196 Li\n0.865196 0.378268 0.378268 Li\n0.378268 0.378268 0.378268 Li\n0.134804 0.621732 0.621732 Li\n0.621732 0.621732 0.621732 Li\n0.621732 0.621732 0.134804 Li\n0.378268 0.865196 0.378268 Li\n0.822379 0.532863 0.822379 Li\n0.177621 0.177621 0.467137 Li\n0.467137 0.177621 0.177621 Li\n0.177621 0.177621 0.177621 Li\n0.532863 0.822379 0.822379 Li\n0.822379 0.822379 0.822379 Li\n0.822379 0.822379 0.532863 Li\n0.177621 0.467137 0.177621 Li\n",
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"elements": [
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"formula_full": "Sr6 Li23",
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},
{
"id": "mp-1003639",
"created_at": "2022-09-04T14:46:56.642949Z",
"structure_string": "Ca12 Mn16 O32\n1.0\n6.095209 0.000000 0.000000\n0.000000 11.275716 0.000000\n0.000000 0.196352 11.725269\nCa Mn O\n12 16 32\ndirect\n0.000510 0.017506 0.237378 Ca\n0.989203 0.508945 0.238689 Ca\n0.999490 0.017506 0.737378 Ca\n0.010797 0.508945 0.738689 Ca\n0.490096 0.005534 0.237378 Ca\n0.504434 0.520947 0.238040 Ca\n0.509904 0.005534 0.737378 Ca\n0.495566 0.520947 0.738040 Ca\n0.256079 0.240902 0.517959 Ca\n0.237564 0.738431 0.016285 Ca\n0.762436 0.738431 0.516285 Ca\n0.743921 0.240902 0.017959 Ca\n0.990079 0.766833 0.268929 Mn\n0.984513 0.268951 0.292688 Mn\n0.009921 0.766833 0.768929 Mn\n0.015487 0.268951 0.792688 Mn\n0.480860 0.767789 0.294752 Mn\n0.486350 0.267592 0.268527 Mn\n0.519140 0.767789 0.794752 Mn\n0.513650 0.267592 0.768527 Mn\n0.758620 0.962348 0.002661 Mn\n0.753694 0.515140 0.975708 Mn\n0.740763 0.029489 0.471044 Mn\n0.740865 0.447795 0.513060 Mn\n0.259237 0.029489 0.971044 Mn\n0.259135 0.447795 0.013060 Mn\n0.241380 0.962348 0.502661 Mn\n0.246306 0.515140 0.475708 Mn\n0.224959 0.640917 0.309956 O\n0.255865 0.155646 0.313401 O\n0.240846 0.657442 0.817942 O\n0.279123 0.144946 0.816221 O\n0.759154 0.657442 0.317942 O\n0.720877 0.144946 0.316221 O\n0.775041 0.640917 0.809956 O\n0.744135 0.155646 0.813401 O\n0.997412 0.582023 0.060093 O\n0.976690 0.081024 0.053899 O\n0.002588 0.582023 0.560093 O\n0.023310 0.081024 0.553899 O\n0.502418 0.584578 0.053198 O\n0.536377 0.076841 0.061195 O\n0.497582 0.584578 0.553198 O\n0.463623 0.076841 0.561195 O\n0.762349 0.868980 0.196171 O\n0.730026 0.354867 0.194685 O\n0.771202 0.854835 0.691485 O\n0.736517 0.368072 0.686761 O\n0.228798 0.854835 0.191485 O\n0.263483 0.368072 0.186761 O\n0.237651 0.868980 0.696171 O\n0.269974 0.354867 0.694685 O\n0.999694 0.889985 0.415529 O\n0.020839 0.394090 0.421103 O\n0.000306 0.889985 0.915529 O\n0.979161 0.394090 0.921103 O\n0.494353 0.891462 0.422930 O\n0.467074 0.395717 0.412435 O\n0.505647 0.891462 0.922930 O\n0.532926 0.395717 0.912435 O\n",
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"formula_full": "Ca12 Mn16 O32",
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"spacegroup": 7
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{
"id": "mp-1226537",
"created_at": "2022-09-04T14:40:20.119372Z",
"structure_string": "Cs6 Ge4 Sb6 O26\n1.0\n3.712148 -6.422760 0.000000\n3.712148 6.422760 0.000000\n0.000000 0.000000 16.900953\nCs Ge Sb O\n6 4 6 26\ndirect\n0.006810 0.993190 0.886889 Cs\n0.993190 0.006810 0.113111 Cs\n0.993190 0.006810 0.386889 Cs\n0.006810 0.993190 0.613111 Cs\n0.668844 0.331156 0.750000 Cs\n0.331156 0.668844 0.250000 Cs\n0.333288 0.666712 0.853170 Ge\n0.666712 0.333288 0.146830 Ge\n0.666712 0.333288 0.353170 Ge\n0.333288 0.666712 0.646830 Ge\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.466467 0.533533 0.880918 O\n0.465413 0.932484 0.881609 O\n0.067516 0.534587 0.881609 O\n0.533533 0.466467 0.119082 O\n0.534587 0.067516 0.118391 O\n0.932484 0.465413 0.118391 O\n0.533533 0.466467 0.380918 O\n0.534587 0.067516 0.381609 O\n0.932484 0.465413 0.381609 O\n0.466467 0.533533 0.619082 O\n0.465413 0.932484 0.618391 O\n0.067516 0.534587 0.618391 O\n0.328452 0.671548 0.750000 O\n0.671548 0.328452 0.250000 O\n0.200635 0.799365 0.021648 O\n0.201853 0.403124 0.021405 O\n0.596876 0.798147 0.021405 O\n0.799365 0.200635 0.978352 O\n0.798147 0.596876 0.978595 O\n0.403124 0.201853 0.978595 O\n0.799365 0.200635 0.521648 O\n0.798147 0.596876 0.521405 O\n0.403124 0.201853 0.521405 O\n0.200635 0.799365 0.478352 O\n0.201853 0.403124 0.478595 O\n0.596876 0.798147 0.478595 O\n",
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{
"id": "mp-1222261",
"created_at": "2022-09-04T14:40:52.207288Z",
"structure_string": "Mg3 Al8 Fe1 Si10 O36\n1.0\n8.665504 4.926099 0.000000\n-8.665504 4.926099 0.000000\n0.000000 0.004934 9.439809\nMg Al Fe Si O\n3 8 1 10 36\ndirect\n0.337480 0.662520 0.000000 Mg\n0.662510 0.337490 0.000000 Mg\n0.662539 0.337461 0.500000 Mg\n0.742374 0.642135 0.249878 Al\n0.257341 0.357413 0.249481 Al\n0.642587 0.742659 0.750519 Al\n0.357865 0.257626 0.750122 Al\n0.999963 0.500069 0.000023 Al\n0.499931 0.000037 0.999977 Al\n0.999152 0.499840 0.499868 Al\n0.500160 0.000848 0.500132 Al\n0.338245 0.661755 0.500000 Fe\n0.500036 0.499964 0.000000 Si\n0.500643 0.499357 0.500000 Si\n0.371600 0.101190 0.249977 Si\n0.628815 0.898985 0.249469 Si\n0.101015 0.371185 0.750531 Si\n0.898810 0.628400 0.750023 Si\n0.112500 0.729611 0.249471 Si\n0.887150 0.270649 0.250020 Si\n0.729351 0.112850 0.749980 Si\n0.270389 0.887500 0.750529 Si\n0.936297 0.693333 0.249565 O\n0.063408 0.306757 0.250014 O\n0.693243 0.936592 0.749986 O\n0.306667 0.063703 0.750435 O\n0.349728 0.856500 0.891736 O\n0.650241 0.143453 0.891592 O\n0.856547 0.349759 0.108408 O\n0.143500 0.650272 0.108264 O\n0.650476 0.143694 0.608440 O\n0.349946 0.859599 0.608507 O\n0.140401 0.650054 0.391493 O\n0.856306 0.349524 0.391560 O\n0.242432 0.914472 0.249926 O\n0.757769 0.085628 0.249917 O\n0.914372 0.242231 0.750083 O\n0.085528 0.757568 0.750074 O\n0.135779 0.482832 0.891982 O\n0.864191 0.517088 0.891966 O\n0.482912 0.135809 0.108034 O\n0.517168 0.864221 0.108018 O\n0.863966 0.517059 0.608235 O\n0.133837 0.481189 0.607960 O\n0.518811 0.866163 0.392040 O\n0.482941 0.136034 0.391765 O\n0.293005 0.205272 0.249892 O\n0.706879 0.794493 0.250040 O\n0.205507 0.293121 0.749960 O\n0.794728 0.706995 0.750108 O\n0.478143 0.353749 0.901206 O\n0.521858 0.646309 0.901269 O\n0.353691 0.478142 0.098731 O\n0.646251 0.521857 0.098794 O\n0.524421 0.645845 0.599054 O\n0.478220 0.353350 0.599015 O\n0.646650 0.521780 0.400985 O\n0.354155 0.475579 0.400946 O\n",
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{
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"structure_string": "K4 Zr4 Ni2 H24 O12 F24\n1.0\n10.097893 0.000000 0.000000\n0.000000 6.687624 0.000000\n0.000000 5.389968 11.934079\nK Zr Ni H O F\n4 4 2 24 12 24\ndirect\n0.215774 0.390221 0.584730 K\n0.284226 0.390221 0.084730 K\n0.784226 0.609779 0.415270 K\n0.715774 0.609779 0.915270 K\n0.485507 0.187452 0.850372 Zr\n0.014493 0.187452 0.350372 Zr\n0.514493 0.812548 0.149628 Zr\n0.985507 0.812548 0.649628 Zr\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.317102 0.266656 0.381560 H\n0.182898 0.266656 0.881560 H\n0.682898 0.733344 0.618440 H\n0.817102 0.733344 0.118440 H\n0.436847 0.412181 0.390257 H\n0.063153 0.412181 0.890257 H\n0.563153 0.587819 0.609743 H\n0.936847 0.587819 0.109743 H\n0.306888 0.919184 0.394117 H\n0.193112 0.919184 0.894117 H\n0.693112 0.080816 0.605883 H\n0.806888 0.080816 0.105883 H\n0.426397 0.761133 0.396426 H\n0.073603 0.761133 0.896426 H\n0.573603 0.238867 0.603574 H\n0.926397 0.238867 0.103574 H\n0.685467 0.202674 0.336500 H\n0.814533 0.202674 0.836500 H\n0.314533 0.797326 0.663500 H\n0.185467 0.797326 0.163500 H\n0.565247 0.120179 0.283226 H\n0.934753 0.120179 0.783226 H\n0.434753 0.879821 0.716774 H\n0.065247 0.879821 0.216774 H\n0.382377 0.280513 0.434419 O\n0.117623 0.280513 0.934419 O\n0.617623 0.719487 0.565581 O\n0.882377 0.719487 0.065581 O\n0.374145 0.817821 0.443113 O\n0.125855 0.817821 0.943113 O\n0.625855 0.182179 0.556887 O\n0.874145 0.182179 0.056887 O\n0.611035 0.097902 0.353610 O\n0.888965 0.097902 0.853610 O\n0.388965 0.902098 0.646390 O\n0.111035 0.902098 0.146390 O\n0.613696 0.042037 0.995821 F\n0.886304 0.042037 0.495821 F\n0.386304 0.957963 0.004179 F\n0.113696 0.957963 0.504179 F\n0.286065 0.159149 0.811713 F\n0.213935 0.159149 0.311713 F\n0.713935 0.840851 0.188287 F\n0.786065 0.840851 0.688287 F\n0.430040 0.425765 0.897637 F\n0.069960 0.425765 0.397637 F\n0.569960 0.574235 0.102363 F\n0.930040 0.574235 0.602363 F\n0.474706 0.360104 0.672459 F\n0.025294 0.360104 0.172459 F\n0.525294 0.639896 0.327541 F\n0.974706 0.639896 0.827541 F\n0.665627 0.345593 0.804588 F\n0.834373 0.345593 0.304588 F\n0.334373 0.654407 0.195412 F\n0.165627 0.654407 0.695412 F\n0.533498 0.921997 0.817738 F\n0.966502 0.921997 0.317738 F\n0.466502 0.078003 0.182262 F\n0.033498 0.078003 0.682262 F\n",
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"id": "mp-770280",
"created_at": "2022-09-04T14:40:57.686927Z",
"structure_string": "Li24 Bi4 B12 O36\n1.0\n16.731130 0.000000 0.000000\n0.000000 6.800067 0.000000\n0.000000 1.977211 7.085068\nLi Bi B O\n24 4 12 36\ndirect\n0.001621 0.322611 0.071178 Li\n0.449371 0.422261 0.143958 Li\n0.498379 0.822611 0.071178 Li\n0.536245 0.054949 0.304100 Li\n0.050629 0.922261 0.143958 Li\n0.293651 0.368255 0.288009 Li\n0.963755 0.554949 0.304100 Li\n0.704531 0.052635 0.434644 Li\n0.030413 0.168931 0.455750 Li\n0.206349 0.868255 0.288009 Li\n0.795469 0.552635 0.434644 Li\n0.469587 0.668931 0.455750 Li\n0.530413 0.331069 0.544250 Li\n0.204531 0.447365 0.565356 Li\n0.793651 0.131745 0.711991 Li\n0.969587 0.831069 0.544250 Li\n0.295469 0.947365 0.565356 Li\n0.036245 0.445051 0.695900 Li\n0.706349 0.631745 0.711991 Li\n0.949371 0.077739 0.856042 Li\n0.463755 0.945051 0.695900 Li\n0.501621 0.177389 0.928822 Li\n0.550629 0.577739 0.856042 Li\n0.998379 0.677389 0.928822 Li\n0.813294 0.346194 0.075320 Bi\n0.686706 0.846194 0.075320 Bi\n0.313294 0.153806 0.924680 Bi\n0.186706 0.653806 0.924680 Bi\n0.633036 0.340491 0.079794 B\n0.866964 0.840491 0.079794 B\n0.118039 0.493969 0.294868 B\n0.886597 0.183665 0.442323 B\n0.381961 0.993969 0.294868 B\n0.613403 0.683665 0.442323 B\n0.386597 0.316335 0.557677 B\n0.618039 0.006031 0.705132 B\n0.113403 0.816335 0.557677 B\n0.881961 0.506031 0.705132 B\n0.133036 0.159509 0.920206 B\n0.366964 0.659509 0.920206 B\n0.330883 0.471980 0.009142 O\n0.429367 0.032461 0.131318 O\n0.551430 0.322810 0.084582 O\n0.682730 0.173326 0.153308 O\n0.169117 0.971980 0.009142 O\n0.070633 0.532461 0.131318 O\n0.301295 0.049232 0.270712 O\n0.948570 0.822810 0.084582 O\n0.817270 0.673326 0.153308 O\n0.933498 0.264555 0.280922 O\n0.198705 0.549232 0.270712 O\n0.566502 0.764555 0.280922 O\n0.805011 0.222776 0.427836 O\n0.423498 0.428937 0.395189 O\n0.586314 0.091209 0.529920 O\n0.086314 0.408791 0.470080 O\n0.694989 0.722776 0.427836 O\n0.923498 0.071063 0.604811 O\n0.076502 0.928937 0.395189 O\n0.305011 0.277224 0.572164 O\n0.913686 0.591209 0.529920 O\n0.413686 0.908791 0.470080 O\n0.576502 0.571063 0.604811 O\n0.194989 0.777224 0.572164 O\n0.433498 0.235445 0.719078 O\n0.801295 0.450768 0.729288 O\n0.066502 0.735445 0.719078 O\n0.182730 0.326674 0.846692 O\n0.051430 0.177190 0.915418 O\n0.698705 0.950768 0.729288 O\n0.929367 0.467539 0.868682 O\n0.830883 0.028020 0.990858 O\n0.317270 0.826674 0.846692 O\n0.448570 0.677190 0.915418 O\n0.570633 0.967539 0.868682 O\n0.669117 0.528020 0.990858 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 3.5189200081103165,
"density_atomic": 0.09428250309505017,
"volume": 806.0880598744944,
"volume_molar": 6.387336528315149,
"formula_full": "Li24 Bi4 B12 O36",
"formula_reduced": "Li6Bi(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -509.85927299,
"energy_per_atom": -6.708674644605264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.12727299,
"band_gap": 3.8616,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0058074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.828000Z",
"spacegroup": 14
}
]
}