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{
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{
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{
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"formula_full": "Si4 O8",
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{
"id": "mp-1202697",
"created_at": "2022-09-04T14:41:18.740115Z",
"structure_string": "Li8 B8 H48 N8\n1.0\n6.769981 0.000000 0.000000\n0.000000 7.604974 0.000000\n0.000000 0.000000 12.078451\nLi B H N\n8 8 48 8\ndirect\n0.738566 0.560323 0.738780 Li\n0.238566 0.939677 0.261220 Li\n0.261434 0.060323 0.761220 Li\n0.761434 0.439677 0.238780 Li\n0.253300 0.548465 0.749183 Li\n0.753300 0.951535 0.250817 Li\n0.746700 0.048465 0.750817 Li\n0.246700 0.451535 0.249183 Li\n0.987114 0.689093 0.272299 B\n0.487114 0.810907 0.727701 B\n0.012886 0.189093 0.227701 B\n0.512886 0.310907 0.772299 B\n0.987653 0.530475 0.889465 B\n0.487653 0.969525 0.110535 B\n0.012347 0.030475 0.610535 B\n0.512347 0.469525 0.389465 B\n0.843590 0.694565 0.210461 H\n0.343590 0.805435 0.789539 H\n0.156410 0.194565 0.289539 H\n0.656410 0.305435 0.710461 H\n0.135565 0.693231 0.214046 H\n0.635565 0.806769 0.785954 H\n0.864435 0.193231 0.285954 H\n0.364435 0.306769 0.714046 H\n0.983576 0.812899 0.336928 H\n0.483576 0.687101 0.663072 H\n0.016424 0.312899 0.163072 H\n0.516424 0.187101 0.836928 H\n0.983238 0.553804 0.328120 H\n0.483238 0.946196 0.671880 H\n0.016762 0.053804 0.171880 H\n0.516762 0.446196 0.828120 H\n0.843583 0.628556 0.884481 H\n0.343583 0.871444 0.115519 H\n0.156417 0.128556 0.615519 H\n0.656417 0.371444 0.384481 H\n0.137215 0.621128 0.900370 H\n0.637215 0.878872 0.099630 H\n0.862785 0.121128 0.599630 H\n0.362785 0.378872 0.400370 H\n0.972440 0.433340 0.969403 H\n0.472440 0.066660 0.030597 H\n0.027560 0.933340 0.530597 H\n0.527560 0.566660 0.469403 H\n0.000610 0.440820 0.804781 H\n0.500610 0.059180 0.195219 H\n0.999390 0.940820 0.695219 H\n0.499390 0.559180 0.304781 H\n0.909629 0.377050 0.601830 H\n0.409629 0.122950 0.398170 H\n0.090371 0.877050 0.898170 H\n0.590371 0.622950 0.101830 H\n0.841153 0.531846 0.516747 H\n0.341153 0.968154 0.483253 H\n0.158847 0.031846 0.983253 H\n0.658847 0.468154 0.016747 H\n0.100268 0.706161 0.586390 H\n0.600268 0.793839 0.413610 H\n0.899732 0.206161 0.913610 H\n0.399732 0.293839 0.086390 H\n0.185430 0.524195 0.530203 H\n0.685430 0.975805 0.469797 H\n0.814570 0.024195 0.969797 H\n0.314570 0.475805 0.030203 H\n0.903671 0.510926 0.593500 N\n0.403671 0.989074 0.406500 N\n0.096329 0.010925 0.906500 N\n0.596329 0.489074 0.093500 N\n0.106776 0.572394 0.596513 N\n0.606776 0.927606 0.403487 N\n0.893224 0.072394 0.903487 N\n0.393224 0.427606 0.096513 N\n",
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"elements": [
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"H",
"N"
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"formula_full": "Li8 B8 H48 N8",
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{
"id": "mp-557894",
"created_at": "2022-09-04T14:45:01.635992Z",
"structure_string": "Si32 O64\n1.0\n22.284912 0.000000 0.000000\n0.000000 7.500817 0.000000\n0.000000 0.980130 11.611031\nSi O\n32 64\ndirect\n0.817369 0.257141 0.037615 Si\n0.630011 0.898204 0.135541 Si\n0.929858 0.403627 0.392655 Si\n0.541704 0.762066 0.949102 Si\n0.680278 0.519652 0.239197 Si\n0.978157 0.062633 0.269695 Si\n0.182631 0.742859 0.962385 Si\n0.819722 0.519652 0.239197 Si\n0.930261 0.363982 0.890185 Si\n0.180278 0.480348 0.760803 Si\n0.429858 0.596373 0.607345 Si\n0.569739 0.363982 0.890185 Si\n0.041704 0.237934 0.050898 Si\n0.319722 0.480348 0.760803 Si\n0.521843 0.062633 0.269695 Si\n0.369989 0.101796 0.864459 Si\n0.958296 0.762066 0.949102 Si\n0.570142 0.403627 0.392655 Si\n0.869989 0.898204 0.135541 Si\n0.317369 0.742859 0.962385 Si\n0.529065 0.291467 0.638362 Si\n0.021843 0.937367 0.730305 Si\n0.029065 0.708533 0.361638 Si\n0.069739 0.636018 0.109815 Si\n0.130011 0.101796 0.864459 Si\n0.478157 0.937367 0.730305 Si\n0.470935 0.708533 0.361638 Si\n0.070142 0.596373 0.607345 Si\n0.682631 0.257141 0.037615 Si\n0.430261 0.636018 0.109815 Si\n0.458296 0.237934 0.050898 Si\n0.970935 0.291467 0.638362 Si\n0.935112 0.576822 0.902592 O\n0.750000 0.505361 0.280708 O\n0.668260 0.399939 0.131525 O\n0.904237 0.846562 0.019724 O\n0.968321 0.587454 0.370276 O\n0.365225 0.711482 0.066689 O\n0.916720 0.973691 0.226493 O\n0.024050 0.102837 0.161827 O\n0.435761 0.674904 0.243739 O\n0.031679 0.412546 0.629724 O\n0.404237 0.153438 0.980276 O\n0.168260 0.600061 0.868475 O\n0.664475 0.726835 0.198730 O\n0.583280 0.973691 0.226493 O\n0.531679 0.587454 0.370276 O\n0.595763 0.846562 0.019724 O\n0.831740 0.399939 0.131525 O\n0.083280 0.026309 0.773507 O\n0.164475 0.273165 0.801270 O\n0.335525 0.273165 0.801270 O\n0.037442 0.753226 0.673039 O\n0.250000 0.711397 0.013963 O\n0.564888 0.576822 0.902592 O\n0.416720 0.026309 0.773507 O\n0.821420 0.053631 0.097893 O\n0.516550 0.265240 0.967136 O\n0.638011 0.442435 0.346019 O\n0.010603 0.919173 0.362625 O\n0.975950 0.897163 0.838173 O\n0.483450 0.734760 0.032864 O\n0.435112 0.423178 0.097408 O\n0.134775 0.711482 0.066689 O\n0.361989 0.557565 0.653981 O\n0.573463 0.344216 0.530045 O\n0.564239 0.325096 0.756261 O\n0.489397 0.919173 0.362625 O\n0.962558 0.246774 0.326961 O\n0.634775 0.288518 0.933311 O\n0.178580 0.946369 0.902107 O\n0.989397 0.080827 0.637375 O\n0.510603 0.080827 0.637375 O\n0.321420 0.946369 0.902107 O\n0.462558 0.753226 0.673039 O\n0.865225 0.288518 0.933311 O\n0.537442 0.246774 0.326961 O\n0.250000 0.494639 0.719292 O\n0.835525 0.726835 0.198730 O\n0.468321 0.412546 0.629724 O\n0.016550 0.734760 0.032864 O\n0.073463 0.655784 0.469955 O\n0.095763 0.153438 0.980276 O\n0.750000 0.288603 0.986037 O\n0.935761 0.325096 0.756261 O\n0.926537 0.344216 0.530045 O\n0.064888 0.423178 0.097408 O\n0.426537 0.655784 0.469955 O\n0.475950 0.102837 0.161827 O\n0.524050 0.897163 0.838173 O\n0.138011 0.557565 0.653981 O\n0.861989 0.442435 0.346019 O\n0.983450 0.265240 0.967136 O\n0.331740 0.600061 0.868475 O\n0.678580 0.053631 0.097893 O\n0.064239 0.674904 0.243739 O\n",
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{
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{
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"id": "mp-677680",
"created_at": "2022-09-04T14:45:40.763272Z",
"structure_string": "Li2 Mg2 Al6 S12 O48\n1.0\n8.297356 0.000000 0.000000\n-0.029251 8.674667 0.000000\n-0.029877 -0.772474 11.991130\nLi Mg Al S O\n2 2 6 12 48\ndirect\n0.348671 0.726678 0.084889 Li\n0.651329 0.273322 0.915111 Li\n0.500983 0.783092 0.853876 Mg\n0.499017 0.216908 0.146124 Mg\n0.995017 0.705730 0.153269 Al\n0.996150 0.285531 0.355762 Al\n0.499794 0.200575 0.642284 Al\n0.003850 0.714469 0.644238 Al\n0.500206 0.799425 0.357716 Al\n0.004983 0.294270 0.846731 Al\n0.145515 0.358042 0.603528 S\n0.207106 0.000614 0.252054 S\n0.350753 0.855706 0.602260 S\n0.646315 0.852103 0.109837 S\n0.133313 0.644340 0.896930 S\n0.712448 0.492219 0.746511 S\n0.287552 0.507781 0.253489 S\n0.866687 0.355660 0.103070 S\n0.353685 0.147897 0.890163 S\n0.649247 0.144294 0.397740 S\n0.792894 0.999386 0.747946 S\n0.854485 0.641958 0.396472 S\n0.182676 0.399639 0.309875 O\n0.320315 0.340257 0.623762 O\n0.048743 0.288097 0.691383 O\n0.100291 0.276854 0.496193 O\n0.076223 0.081963 0.315105 O\n0.361492 0.027507 0.615242 O\n0.383565 0.984942 0.903509 O\n0.310164 0.925801 0.334082 O\n0.136282 0.879333 0.170319 O\n0.702629 0.894792 0.814561 O\n0.178606 0.817654 0.580743 O\n0.450278 0.797416 0.506585 O\n0.818819 0.833862 0.135977 O\n0.408276 0.782677 0.700174 O\n0.540870 0.792344 0.201589 O\n0.594752 0.754245 0.011573 O\n0.087575 0.717952 0.794084 O\n0.027312 0.702741 0.989232 O\n0.301947 0.683449 0.927451 O\n0.585977 0.568949 0.811731 O\n0.355533 0.621099 0.338439 O\n0.190389 0.592965 0.169176 O\n0.111228 0.525047 0.601825 O\n0.873356 0.526521 0.120151 O\n0.126644 0.473479 0.879849 O\n0.888772 0.474953 0.398175 O\n0.809611 0.407035 0.830824 O\n0.644467 0.378901 0.661561 O\n0.414023 0.431051 0.188269 O\n0.698053 0.316551 0.072549 O\n0.972688 0.297259 0.010768 O\n0.912425 0.282048 0.205916 O\n0.405248 0.245755 0.988427 O\n0.459130 0.207656 0.798411 O\n0.591724 0.217323 0.299826 O\n0.181181 0.166138 0.864023 O\n0.549722 0.202584 0.493415 O\n0.821394 0.182346 0.419257 O\n0.297371 0.105208 0.185439 O\n0.863718 0.120667 0.829681 O\n0.689836 0.074199 0.665918 O\n0.616435 0.015058 0.096491 O\n0.638508 0.972493 0.384758 O\n0.923777 0.918037 0.684895 O\n0.899709 0.723146 0.503807 O\n0.951257 0.711903 0.308617 O\n0.679685 0.659743 0.376238 O\n0.817324 0.600361 0.690125 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Li",
"Mg",
"Al",
"S",
"O"
],
"chemical_system": "Al-Li-Mg-O-S",
"density": 2.649550222157486,
"density_atomic": 0.08110458238826204,
"volume": 863.0831691469364,
"volume_molar": 7.425154760271058,
"formula_full": "Li2 Mg2 Al6 S12 O48",
"formula_reduced": "LiMgAl3(SO4)6",
"formula_anonymous": "ABC3D6E24",
"energy": -479.8201868,
"energy_per_atom": -6.854574097142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.84418679999993,
"band_gap": 5.714,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.601000Z",
"spacegroup": 2
}
]
}