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{
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"structure_string": "Li12 Mo8 P12 O48\n1.0\n8.981846 0.000000 0.000000\n0.000000 8.636553 0.000000\n0.000000 0.016549 12.309404\nLi Mo P O\n12 8 12 48\ndirect\n0.514942 0.932289 0.349384 Li\n0.089410 0.918120 0.688056 Li\n0.777585 0.823258 0.178675 Li\n0.277585 0.676742 0.321325 Li\n0.589410 0.581880 0.811944 Li\n0.014942 0.567711 0.150616 Li\n0.985058 0.432289 0.849384 Li\n0.410590 0.418120 0.188056 Li\n0.722415 0.323258 0.678675 Li\n0.222415 0.176742 0.821325 Li\n0.910590 0.081880 0.311944 Li\n0.485058 0.067711 0.650616 Li\n0.030323 0.754727 0.892845 Mo\n0.461436 0.755919 0.109929 Mo\n0.530323 0.745273 0.607155 Mo\n0.961436 0.744081 0.390071 Mo\n0.038564 0.255919 0.609929 Mo\n0.469677 0.254727 0.392845 Mo\n0.538564 0.244081 0.890071 Mo\n0.969677 0.245273 0.107155 Mo\n0.749649 0.043582 0.510590 P\n0.616594 0.111638 0.153785 P\n0.892152 0.114453 0.850905 P\n0.392152 0.385547 0.649095 P\n0.116594 0.388362 0.346215 P\n0.249649 0.456418 0.989410 P\n0.750351 0.543582 0.010590 P\n0.883406 0.611638 0.653785 P\n0.250351 0.956418 0.489410 P\n0.383406 0.888362 0.846215 P\n0.607848 0.614453 0.350905 P\n0.107848 0.885547 0.149095 P\n0.181496 0.809749 0.436895 O\n0.129894 0.047543 0.551762 O\n0.332434 0.049101 0.399622 O\n0.426753 0.057575 0.807893 O\n0.639148 0.094318 0.419729 O\n0.787806 0.116602 0.176649 O\n0.008961 0.122457 0.755391 O\n0.739407 0.174349 0.809038 O\n0.887397 0.949787 0.895746 O\n0.870106 0.952457 0.448238 O\n0.667566 0.950899 0.600378 O\n0.573247 0.942425 0.192107 O\n0.360852 0.905682 0.580271 O\n0.212194 0.883398 0.823351 O\n0.991039 0.877543 0.244609 O\n0.412422 0.867640 0.966644 O\n0.260593 0.825651 0.190962 O\n0.112603 0.050213 0.104254 O\n0.474271 0.770251 0.778017 O\n0.048854 0.764577 0.064713 O\n0.548854 0.735423 0.435287 O\n0.974271 0.729749 0.721983 O\n0.681496 0.690251 0.063105 O\n0.760593 0.674349 0.309038 O\n0.912422 0.632360 0.533356 O\n0.491039 0.622457 0.255391 O\n0.712194 0.616602 0.676649 O\n0.860852 0.594318 0.919729 O\n0.073247 0.557575 0.307893 O\n0.167566 0.549101 0.899622 O\n0.387397 0.550213 0.604254 O\n0.370106 0.547543 0.051762 O\n0.629894 0.452457 0.948238 O\n0.612603 0.449787 0.395746 O\n0.832434 0.450899 0.100378 O\n0.926753 0.442425 0.692107 O\n0.139148 0.405682 0.080271 O\n0.287806 0.383398 0.323351 O\n0.508961 0.377543 0.744609 O\n0.087578 0.367640 0.466644 O\n0.239407 0.325651 0.690962 O\n0.318504 0.309749 0.936895 O\n0.025729 0.270251 0.278017 O\n0.451146 0.264577 0.564713 O\n0.951146 0.235423 0.935287 O\n0.525729 0.229749 0.221983 O\n0.818504 0.190251 0.563105 O\n0.587578 0.132360 0.033356 O\n",
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{
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"structure_string": "Ce6 Mg2 Al2 S14\n1.0\n5.057190 -8.759310 0.000000\n5.057190 8.759310 0.000000\n0.000000 0.000000 6.101211\nCe Mg Al S\n6 2 2 14\ndirect\n0.624242 0.764612 0.242179 Ce\n0.235388 0.859630 0.242179 Ce\n0.140370 0.375758 0.242179 Ce\n0.375758 0.235388 0.742179 Ce\n0.764612 0.140370 0.742179 Ce\n0.859630 0.624242 0.742179 Ce\n0.000000 0.000000 0.034445 Mg\n0.000000 0.000000 0.534445 Mg\n0.666667 0.333333 0.161503 Al\n0.333333 0.666667 0.661503 Al\n0.900721 0.419501 0.012570 S\n0.518780 0.099279 0.012570 S\n0.580499 0.481220 0.012570 S\n0.333333 0.666667 0.029431 S\n0.853142 0.090828 0.291544 S\n0.909172 0.762314 0.291544 S\n0.237686 0.146858 0.291544 S\n0.099279 0.580499 0.512570 S\n0.481220 0.900721 0.512570 S\n0.419501 0.518780 0.512570 S\n0.666667 0.333333 0.529431 S\n0.090828 0.237686 0.791544 S\n0.146858 0.909172 0.791544 S\n0.762314 0.853142 0.791544 S\n",
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{
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"structure_string": "Na8 Be8 Si24 O64\n1.0\n9.036956 0.000000 0.000000\n0.000000 16.180460 0.000000\n0.000000 0.000000 16.856893\nNa Be Si O\n8 8 24 64\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.111537 0.343147 0.856361 Be\n0.388463 0.156853 0.356361 Be\n0.888463 0.843147 0.143639 Be\n0.611537 0.656853 0.643639 Be\n0.888463 0.656853 0.143639 Be\n0.611537 0.843147 0.643639 Be\n0.111537 0.156853 0.856361 Be\n0.388463 0.343147 0.356361 Be\n0.679757 0.437476 0.370043 Si\n0.820243 0.062524 0.870043 Si\n0.320243 0.937476 0.629957 Si\n0.179757 0.562524 0.129957 Si\n0.320243 0.562524 0.629957 Si\n0.179757 0.937476 0.129957 Si\n0.679757 0.062524 0.370043 Si\n0.820243 0.437476 0.870043 Si\n0.423307 0.821552 0.098100 Si\n0.076693 0.678448 0.598100 Si\n0.576693 0.321552 0.901900 Si\n0.923307 0.178448 0.401900 Si\n0.576693 0.178448 0.901900 Si\n0.923307 0.321552 0.401900 Si\n0.423307 0.678448 0.098100 Si\n0.076693 0.821552 0.598100 Si\n0.163412 0.035772 0.295213 Si\n0.336588 0.464228 0.795213 Si\n0.836588 0.535772 0.704787 Si\n0.663412 0.964228 0.204787 Si\n0.836588 0.964228 0.704787 Si\n0.663412 0.535772 0.204787 Si\n0.163412 0.464228 0.295213 Si\n0.336588 0.035772 0.795213 Si\n0.516588 0.101437 0.383860 O\n0.983412 0.398563 0.883860 O\n0.483412 0.601437 0.616140 O\n0.016588 0.898563 0.116140 O\n0.483412 0.898563 0.616140 O\n0.016588 0.601437 0.116140 O\n0.516588 0.398563 0.383860 O\n0.983412 0.101437 0.883860 O\n0.020633 0.138501 0.466211 O\n0.479367 0.361499 0.966211 O\n0.979367 0.638501 0.533789 O\n0.520633 0.861499 0.033789 O\n0.979367 0.861499 0.533789 O\n0.520633 0.638501 0.033789 O\n0.020633 0.361499 0.466211 O\n0.479367 0.138501 0.966211 O\n0.230327 0.515517 0.050671 O\n0.269673 0.984483 0.550671 O\n0.769673 0.015517 0.949329 O\n0.730327 0.484483 0.449329 O\n0.769673 0.484483 0.949329 O\n0.730327 0.015517 0.449329 O\n0.230327 0.984483 0.050671 O\n0.269673 0.515517 0.550671 O\n0.679468 0.999335 0.293192 O\n0.820532 0.500665 0.793192 O\n0.320532 0.499335 0.706808 O\n0.179468 0.000665 0.206808 O\n0.320532 0.000665 0.706808 O\n0.179468 0.499335 0.206808 O\n0.679468 0.500665 0.293192 O\n0.820532 0.999335 0.793192 O\n0.051625 0.994466 0.353107 O\n0.448375 0.505534 0.853107 O\n0.948375 0.494466 0.646893 O\n0.551625 0.005534 0.146893 O\n0.948375 0.005534 0.646893 O\n0.551625 0.494466 0.146893 O\n0.051625 0.505534 0.353107 O\n0.448375 0.994466 0.853107 O\n0.257979 0.115379 0.312197 O\n0.242021 0.384621 0.812197 O\n0.742021 0.615379 0.687803 O\n0.757979 0.884621 0.187803 O\n0.742021 0.884621 0.687803 O\n0.757979 0.615379 0.187803 O\n0.257979 0.384621 0.312197 O\n0.242021 0.115379 0.812197 O\n0.296829 0.860191 0.154351 O\n0.203171 0.639809 0.654351 O\n0.703171 0.360191 0.845649 O\n0.796829 0.139809 0.345649 O\n0.703171 0.139809 0.845649 O\n0.796829 0.360191 0.345649 O\n0.296829 0.639809 0.154351 O\n0.203171 0.860191 0.654351 O\n0.365790 0.250000 0.664692 O\n0.134210 0.250000 0.164692 O\n0.634210 0.750000 0.335308 O\n0.865790 0.750000 0.835308 O\n0.385709 0.250000 0.369409 O\n0.114291 0.250000 0.869409 O\n0.614291 0.750000 0.630591 O\n0.885709 0.750000 0.130591 O\n",
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{
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"structure_string": "Y1 Co4 Cu3 O12\n1.0\n-3.639405 3.639405 3.639405\n3.639405 -3.639405 3.639405\n3.639405 3.639405 -3.639405\nY Co Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.305545 0.135392 0.829847 O\n0.694455 0.864608 0.170153 O\n0.694455 0.524302 0.829847 O\n0.475698 0.170153 0.305545 O\n0.170153 0.305545 0.475698 O\n0.829847 0.305545 0.135392 O\n0.864608 0.170153 0.694455 O\n0.829847 0.694455 0.524302 O\n0.305545 0.475698 0.170153 O\n0.524302 0.829847 0.694455 O\n0.170153 0.694455 0.864608 O\n0.135392 0.829847 0.305545 O\n",
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{
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{
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"id": "mp-778019",
"created_at": "2022-09-04T14:39:36.891483Z",
"structure_string": "Ag8 H64 O36\n1.0\n12.662524 0.000000 0.000000\n0.000000 6.650274 0.000000\n0.000000 2.912327 11.560722\nAg H O\n8 64 36\ndirect\n0.321221 0.583241 0.899909 Ag\n0.791249 0.593998 0.835120 Ag\n0.178779 0.583241 0.399909 Ag\n0.708751 0.593998 0.335120 Ag\n0.291249 0.406002 0.664880 Ag\n0.821221 0.416759 0.600091 Ag\n0.208751 0.406002 0.164880 Ag\n0.678779 0.416759 0.100091 Ag\n0.445836 0.967876 0.899099 H\n0.085849 0.984658 0.732321 H\n0.926558 0.845691 0.941799 H\n0.948329 0.896949 0.801818 H\n0.596278 0.781823 0.908976 H\n0.305089 0.877239 0.675141 H\n0.781013 0.889693 0.603580 H\n0.054164 0.967876 0.399099 H\n0.100595 0.904483 0.527430 H\n0.494395 0.861922 0.594615 H\n0.184793 0.801775 0.694461 H\n0.414151 0.984658 0.232321 H\n0.664367 0.779322 0.614766 H\n0.573442 0.845691 0.441799 H\n0.551671 0.896949 0.301818 H\n0.009162 0.663028 0.711485 H\n0.903722 0.781823 0.408976 H\n0.562231 0.576901 0.871142 H\n0.194911 0.877239 0.175141 H\n0.718987 0.889693 0.103580 H\n0.399405 0.904483 0.027430 H\n0.005605 0.861922 0.094615 H\n0.096353 0.478526 0.950179 H\n0.315207 0.801775 0.194461 H\n0.427403 0.662080 0.509676 H\n0.502290 0.569486 0.704019 H\n0.835633 0.779322 0.114766 H\n0.002290 0.430514 0.795981 H\n0.927403 0.337920 0.990324 H\n0.596353 0.521474 0.549821 H\n0.490838 0.663028 0.211485 H\n0.937769 0.576901 0.371142 H\n0.062231 0.423099 0.628858 H\n0.509162 0.336972 0.788515 H\n0.403647 0.478526 0.450179 H\n0.072597 0.662080 0.009676 H\n0.997710 0.569486 0.204019 H\n0.164367 0.220678 0.885234 H\n0.497710 0.430514 0.295981 H\n0.572597 0.337920 0.490324 H\n0.684793 0.198225 0.805539 H\n0.903647 0.521474 0.049821 H\n0.994395 0.138078 0.905385 H\n0.600595 0.095517 0.972570 H\n0.281013 0.110307 0.896420 H\n0.805089 0.122761 0.824859 H\n0.437769 0.423099 0.128858 H\n0.096278 0.218177 0.591024 H\n0.990838 0.336972 0.288515 H\n0.448329 0.103051 0.698182 H\n0.426558 0.154309 0.558201 H\n0.335633 0.220678 0.385234 H\n0.585849 0.015342 0.767679 H\n0.815207 0.198225 0.305539 H\n0.505605 0.138078 0.405385 H\n0.899405 0.095517 0.472570 H\n0.945836 0.032124 0.600901 H\n0.218987 0.110307 0.396420 H\n0.694911 0.122761 0.324859 H\n0.403722 0.218177 0.091024 H\n0.051671 0.103051 0.198182 H\n0.073442 0.154309 0.058201 H\n0.914151 0.015342 0.267679 H\n0.554164 0.032124 0.100901 H\n0.380363 0.916436 0.945422 O\n0.896812 0.913766 0.861557 O\n0.052464 0.918164 0.676836 O\n0.119637 0.916436 0.445422 O\n0.603188 0.913766 0.361557 O\n0.259558 0.754485 0.704704 O\n0.739979 0.763585 0.640224 O\n0.614690 0.634921 0.918441 O\n0.131137 0.591185 0.976411 O\n0.532933 0.749452 0.572114 O\n0.447536 0.918164 0.176836 O\n0.240442 0.754485 0.204704 O\n0.984687 0.517276 0.716795 O\n0.484687 0.482724 0.783205 O\n0.760021 0.763585 0.140224 O\n0.885310 0.634921 0.418441 O\n0.368863 0.591185 0.476411 O\n0.967067 0.749452 0.072114 O\n0.032933 0.250548 0.927886 O\n0.631137 0.408815 0.523589 O\n0.114690 0.365079 0.581559 O\n0.239979 0.236415 0.859776 O\n0.515313 0.517276 0.216795 O\n0.015313 0.482724 0.283205 O\n0.759558 0.245515 0.795296 O\n0.552464 0.081836 0.823164 O\n0.467067 0.250548 0.427886 O\n0.868863 0.408815 0.023589 O\n0.385310 0.365079 0.081559 O\n0.260021 0.236415 0.359776 O\n0.740442 0.245515 0.295296 O\n0.396812 0.086234 0.638443 O\n0.880363 0.083564 0.554578 O\n0.947536 0.081836 0.323164 O\n0.103188 0.086234 0.138443 O\n0.619637 0.083564 0.054578 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ag",
"H",
"O"
],
"chemical_system": "Ag-H-O",
"density": 2.5644140931167883,
"density_atomic": 0.1109376538299874,
"volume": 973.5197768425014,
"volume_molar": 5.428401045175308,
"formula_full": "Ag8 H64 O36",
"formula_reduced": "Ag2H16O9",
"formula_anonymous": "A2B9C16",
"energy": -536.51520832,
"energy_per_atom": -4.9677334103703705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.78320832,
"band_gap": 2.2358,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.598000Z",
"spacegroup": 14
}
]
}