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{
"id": "mp-1200675",
"created_at": "2022-09-04T14:45:36.208243Z",
"structure_string": "K8 I8 O24\n1.0\n6.470805 -6.371987 0.000000\n6.470805 6.371987 0.000000\n0.196127 0.000000 9.079376\nK I O\n8 8 24\ndirect\n0.472556 0.487757 0.982467 K\n0.487757 0.982467 0.472556 K\n0.982467 0.472556 0.487757 K\n0.971433 0.989625 0.483789 K\n0.989625 0.483789 0.971433 K\n0.483789 0.971433 0.989625 K\n0.480400 0.480400 0.480400 K\n0.979134 0.979134 0.979134 K\n0.229013 0.229013 0.229013 I\n0.724938 0.724938 0.724938 I\n0.235513 0.219945 0.730488 I\n0.219945 0.730488 0.235513 I\n0.730488 0.235513 0.219945 I\n0.721571 0.225165 0.738024 I\n0.225165 0.738024 0.721571 I\n0.738024 0.721571 0.225165 I\n0.270802 0.024977 0.775652 O\n0.024977 0.775652 0.270802 O\n0.775652 0.270802 0.024977 O\n0.525271 0.267089 0.774174 O\n0.267089 0.774174 0.525271 O\n0.774174 0.525271 0.267089 O\n0.033337 0.221148 0.726265 O\n0.221148 0.726265 0.033337 O\n0.726265 0.033337 0.221148 O\n0.720832 0.220332 0.535213 O\n0.220332 0.535213 0.720832 O\n0.535213 0.720832 0.220332 O\n0.276647 0.222031 0.531216 O\n0.222031 0.531216 0.276647 O\n0.531216 0.276647 0.222031 O\n0.727284 0.026566 0.779284 O\n0.026566 0.779284 0.727284 O\n0.779284 0.727284 0.026566 O\n0.525575 0.723319 0.765238 O\n0.723319 0.765238 0.525575 O\n0.765238 0.525575 0.723319 O\n0.032601 0.215093 0.278006 O\n0.215093 0.278006 0.032601 O\n0.278006 0.032601 0.215093 O\n",
"nsites": 40,
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"elements": [
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"I",
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"formula_full": "K8 I8 O24",
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"energy": -194.62067865,
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"band_gap": 2.8533,
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"updated_at": "2021-11-28T01:37:07.380000Z",
"spacegroup": 146
},
{
"id": "mp-721564",
"created_at": "2022-09-04T14:45:33.722083Z",
"structure_string": "Na24 Si8 H40 O48\n1.0\n9.993634 0.000000 0.000000\n0.000000 10.557025 0.000000\n0.000000 0.000000 11.538402\nNa Si H O\n24 8 40 48\ndirect\n0.062975 0.963640 0.156688 Na\n0.437025 0.963640 0.656688 Na\n0.248252 0.894836 0.437650 Na\n0.251748 0.894836 0.937650 Na\n0.560358 0.878394 0.080816 Na\n0.939642 0.878394 0.580816 Na\n0.060358 0.621606 0.080816 Na\n0.439642 0.621606 0.580816 Na\n0.748252 0.605164 0.437650 Na\n0.751748 0.605164 0.937650 Na\n0.562975 0.536360 0.156688 Na\n0.937025 0.536360 0.656688 Na\n0.437025 0.463640 0.843312 Na\n0.062975 0.463640 0.343312 Na\n0.251748 0.394836 0.562350 Na\n0.248252 0.394836 0.062350 Na\n0.560358 0.378394 0.419184 Na\n0.939642 0.378394 0.919184 Na\n0.439642 0.121606 0.919184 Na\n0.060358 0.121606 0.419184 Na\n0.751748 0.105164 0.562350 Na\n0.748252 0.105164 0.062350 Na\n0.937025 0.036360 0.843312 Na\n0.562975 0.036360 0.343312 Na\n0.974723 0.756397 0.355610 Si\n0.525277 0.756397 0.855610 Si\n0.025277 0.743603 0.855610 Si\n0.474723 0.743603 0.355610 Si\n0.974723 0.256397 0.144390 Si\n0.525277 0.256397 0.644390 Si\n0.474723 0.243603 0.144390 Si\n0.025277 0.243603 0.644390 Si\n0.367603 0.007022 0.142674 H\n0.132397 0.007022 0.642674 H\n0.317030 0.871433 0.194856 H\n0.182970 0.871433 0.694856 H\n0.891109 0.857439 0.040026 H\n0.608891 0.857439 0.540026 H\n0.821654 0.837300 0.163803 H\n0.678346 0.837300 0.663803 H\n0.685497 0.792572 0.284779 H\n0.814503 0.792572 0.784779 H\n0.185497 0.707428 0.284779 H\n0.314503 0.707428 0.784779 H\n0.321654 0.662700 0.163803 H\n0.178346 0.662700 0.663803 H\n0.391109 0.642561 0.040026 H\n0.108891 0.642561 0.540026 H\n0.817030 0.628567 0.194856 H\n0.682970 0.628567 0.694856 H\n0.632397 0.492978 0.642674 H\n0.867603 0.492978 0.142674 H\n0.367603 0.507022 0.357326 H\n0.132397 0.507022 0.857326 H\n0.317030 0.371433 0.305144 H\n0.182970 0.371433 0.805144 H\n0.891109 0.357439 0.459974 H\n0.608891 0.357439 0.959974 H\n0.821654 0.337300 0.336197 H\n0.678346 0.337300 0.836197 H\n0.685497 0.292572 0.215221 H\n0.814503 0.292572 0.715221 H\n0.314503 0.207428 0.715221 H\n0.185497 0.207428 0.215221 H\n0.321654 0.162700 0.336197 H\n0.178346 0.162700 0.836197 H\n0.108891 0.142561 0.959974 H\n0.391109 0.142561 0.459974 H\n0.817030 0.128567 0.305144 H\n0.682970 0.128567 0.805144 H\n0.632397 0.992978 0.857326 H\n0.867603 0.992978 0.357326 H\n0.298908 0.938790 0.132535 O\n0.201092 0.938790 0.632535 O\n0.481791 0.905062 0.869147 O\n0.018209 0.905062 0.369147 O\n0.816240 0.891232 0.092235 O\n0.683760 0.891232 0.592235 O\n0.468406 0.818382 0.480380 O\n0.031594 0.818382 0.980380 O\n0.911262 0.819750 0.772245 O\n0.588738 0.819750 0.272245 O\n0.333116 0.761302 0.284296 O\n0.166884 0.761302 0.784296 O\n0.833116 0.738698 0.284296 O\n0.666884 0.738698 0.784296 O\n0.088738 0.680250 0.272245 O\n0.411262 0.680250 0.772245 O\n0.968406 0.681618 0.480380 O\n0.531594 0.681618 0.980380 O\n0.316240 0.608768 0.092235 O\n0.183760 0.608768 0.592235 O\n0.518209 0.594938 0.369147 O\n0.981791 0.594938 0.869147 O\n0.701092 0.561210 0.632535 O\n0.798908 0.561210 0.132535 O\n0.298908 0.438790 0.367465 O\n0.201092 0.438790 0.867465 O\n0.481791 0.405062 0.630853 O\n0.018209 0.405062 0.130853 O\n0.816240 0.391232 0.407765 O\n0.683760 0.391232 0.907765 O\n0.468406 0.318382 0.019620 O\n0.031594 0.318382 0.519620 O\n0.588738 0.319750 0.227755 O\n0.911262 0.319750 0.727755 O\n0.333116 0.261302 0.215704 O\n0.166884 0.261302 0.715704 O\n0.833116 0.238698 0.215704 O\n0.666884 0.238698 0.715704 O\n0.411262 0.180250 0.727755 O\n0.088738 0.180250 0.227755 O\n0.968406 0.181618 0.019620 O\n0.531594 0.181618 0.519620 O\n0.316240 0.108768 0.407765 O\n0.183760 0.108768 0.907765 O\n0.981791 0.094938 0.630853 O\n0.518209 0.094938 0.130853 O\n0.701092 0.061210 0.867465 O\n0.798908 0.061210 0.367465 O\n",
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"elements": [
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"H",
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],
"chemical_system": "H-Na-O-Si",
"density": 2.1616877970128052,
"density_atomic": 0.09857586352069413,
"volume": 1217.3365336516508,
"volume_molar": 6.109143298283931,
"formula_full": "Na24 Si8 H40 O48",
"formula_reduced": "Na3SiH5O6",
"formula_anonymous": "AB3C5D6",
"energy": -677.68814077,
"energy_per_atom": -5.647401173083334,
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"updated_at": "2021-11-28T01:37:03.792000Z",
"spacegroup": 61
},
{
"id": "mp-1202086",
"created_at": "2022-09-04T14:45:35.692831Z",
"structure_string": "Mg12 H172 C48 O48 F4\n1.0\n11.043723 0.000000 0.000000\n0.000000 12.313531 0.000000\n-2.816632 0.000000 20.595264\nMg H C O F\n12 172 48 48 4\ndirect\n0.371515 0.001822 0.536639 Mg\n0.628485 0.501822 0.963361 Mg\n0.628485 0.998178 0.463361 Mg\n0.371515 0.498178 0.036639 Mg\n0.604219 0.150673 0.586584 Mg\n0.395781 0.650673 0.913416 Mg\n0.395781 0.849327 0.413416 Mg\n0.604219 0.349327 0.086584 Mg\n0.618970 0.892725 0.603680 Mg\n0.381030 0.392725 0.896320 Mg\n0.381030 0.107275 0.396320 Mg\n0.618970 0.607275 0.103680 Mg\n0.103014 0.871653 0.563620 H\n0.896986 0.371653 0.936380 H\n0.896986 0.128347 0.436380 H\n0.103014 0.628347 0.063620 H\n0.174490 0.766915 0.614731 H\n0.825510 0.266915 0.885269 H\n0.825510 0.233085 0.385269 H\n0.174490 0.733085 0.114731 H\n0.182480 0.904971 0.641242 H\n0.817520 0.404971 0.858758 H\n0.817520 0.095029 0.358758 H\n0.182480 0.595029 0.141242 H\n0.163950 0.086729 0.617815 H\n0.836050 0.586729 0.882185 H\n0.836050 0.913271 0.382185 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{
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0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 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"id": "mp-1247846",
"created_at": "2022-09-04T14:45:38.594085Z",
"structure_string": "Al16 O24\n1.0\n5.701110 0.062199 -0.403854\n2.913094 4.854127 -0.217480\n7.603014 4.877257 13.921290\nAl O\n16 24\ndirect\n0.095552 0.944852 0.149517 Al\n0.335888 0.518664 0.009878 Al\n0.576814 0.430366 0.158302 Al\n0.483311 0.034431 0.508701 Al\n0.480430 0.583974 0.316925 Al\n0.700643 0.466246 0.481917 Al\n0.037299 0.277707 0.294557 Al\n0.639630 0.963422 0.328868 Al\n0.221351 0.094126 0.830916 Al\n0.364243 0.527029 0.664677 Al\n0.432582 0.537572 0.828388 Al\n0.079637 0.785810 0.493676 Al\n0.928412 0.393614 0.644767 Al\n0.810884 0.879854 0.793339 Al\n0.949102 0.417236 0.988271 Al\n0.623209 0.971548 0.992991 Al\n0.278149 0.184972 0.056458 O\n0.394642 0.181902 0.248424 O\n0.298212 0.663355 0.088591 O\n0.802969 0.173173 0.087367 O\n0.351730 0.704908 0.220954 O\n0.445775 0.249955 0.388204 O\n0.874370 0.165313 0.241504 O\n0.247365 0.353132 0.550660 O\n0.405695 0.729813 0.403951 O\n0.805238 0.636170 0.070954 O\n0.808620 0.653506 0.270348 O\n0.908278 0.183331 0.424771 O\n0.287983 0.808987 0.554310 O\n0.120163 0.355492 0.723067 O\n0.718395 0.323144 0.600641 O\n0.208874 0.293521 0.891742 O\n0.177079 0.764264 0.742089 O\n0.827239 0.743501 0.426405 O\n0.756788 0.794444 0.582887 O\n0.663744 0.291330 0.755467 O\n0.164115 0.774381 0.913858 O\n0.639114 0.318143 0.925647 O\n0.551938 0.837492 0.777667 O\n0.708742 0.770522 0.918143 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.4045539957754145,
"density_atomic": 0.10054161715946655,
"volume": 397.8452021172188,
"volume_molar": 5.989699519601354,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -307.16359484,
"energy_per_atom": -7.6790898709999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.67559484,
"band_gap": 3.6167000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.167000Z",
"spacegroup": 1
}
]
}