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{
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{
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{
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"structure_string": "Sc2 H2 O4\n1.0\n1.616766 -2.800321 0.000000\n1.616766 2.800321 0.000000\n0.000000 0.000000 9.062126\nSc H O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n0.333333 0.666667 0.115588 O\n0.333333 0.666667 0.384412 O\n0.666667 0.333333 0.615588 O\n0.666667 0.333333 0.884412 O\n",
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{
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{
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"structure_string": "Mn6 O7 F5\n1.0\n4.693038 0.000000 0.000000\n0.400197 5.626686 0.000000\n0.295492 0.609391 7.640216\nMn O F\n6 7 5\ndirect\n0.505249 0.492253 0.003051 Mn\n0.512456 0.831546 0.653932 Mn\n0.497186 0.167564 0.337919 Mn\n0.020769 0.337464 0.682149 Mn\n0.981279 0.658704 0.316658 Mn\n0.983463 0.011355 0.006782 Mn\n0.812235 0.718571 0.094652 O\n0.693338 0.207186 0.109443 O\n0.688597 0.531818 0.768263 O\n0.701812 0.872945 0.427125 O\n0.305105 0.123406 0.567622 O\n0.312667 0.468910 0.232268 O\n0.186077 0.282607 0.905136 O\n0.814092 0.361148 0.452354 F\n0.799769 0.024238 0.778487 F\n0.298652 0.798665 0.892917 F\n0.187154 0.638603 0.549597 F\n0.200100 0.973019 0.221644 F\n",
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"formula_full": "Mn6 O7 F5",
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{
"id": "mp-867907",
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"structure_string": "Pu2 Si6\n1.0\n2.942218 -5.096070 0.000000\n2.942218 5.096070 0.000000\n0.000000 0.000000 4.430255\nPu Si\n2 6\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.144466 0.288931 0.250000 Si\n0.711069 0.855534 0.250000 Si\n0.144466 0.855534 0.250000 Si\n0.855534 0.711069 0.750000 Si\n0.288931 0.144466 0.750000 Si\n0.855534 0.144466 0.750000 Si\n",
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"formula_full": "Pu2 Si6",
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{
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"structure_string": "Mg8 Si12\n1.0\n3.558914 0.000000 0.000000\n1.778760 5.922048 0.000000\n1.768244 1.538102 18.092522\nMg Si\n8 12\ndirect\n0.182795 0.843513 0.799459 Mg\n0.330577 0.098569 0.246197 Mg\n0.997286 0.074691 0.943371 Mg\n0.604656 0.740668 0.054290 Mg\n0.603412 0.573390 0.232160 Mg\n0.902093 0.501871 0.710522 Mg\n0.408826 0.717834 0.426144 Mg\n0.038679 0.289717 0.561726 Mg\n0.226014 0.612911 0.942771 Si\n0.347650 0.287518 0.034610 Si\n0.829585 0.490198 0.859409 Si\n0.811108 0.275575 0.120918 Si\n0.736729 0.171623 0.356725 Si\n0.598811 0.125644 0.688800 Si\n0.683135 0.062832 0.483092 Si\n0.870841 0.735022 0.564406 Si\n0.103619 0.444913 0.349414 Si\n0.256999 0.858373 0.650726 Si\n0.484406 0.216297 0.818247 Si\n0.982581 0.878790 0.157125 Si\n",
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{
"id": "mp-1391277",
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"structure_string": "Zn2 Ni3 O8\n1.0\n2.825091 4.915079 0.000000\n-2.825091 4.915079 0.000000\n0.000000 1.242211 4.677163\nZn Ni O\n2 3 8\ndirect\n0.709413 0.709413 0.375942 Zn\n0.290587 0.290587 0.624058 Zn\n0.000000 0.000000 0.500000 Ni\n0.748392 0.251608 0.000000 Ni\n0.251608 0.748392 0.000000 Ni\n0.390336 0.390336 0.928633 O\n0.609664 0.609664 0.071367 O\n0.898727 0.898727 0.885945 O\n0.101273 0.101273 0.114055 O\n0.338524 0.887815 0.623133 O\n0.887815 0.338524 0.623133 O\n0.112185 0.661476 0.376867 O\n0.661476 0.112185 0.376867 O\n",
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{
"id": "mp-1274281",
"created_at": "2022-09-04T14:48:04.831166Z",
"structure_string": "Li3 Co2 Ni1 O6\n1.0\n5.822200 -2.696027 0.109167\n0.011162 -1.544342 2.565482\n-3.491127 -4.089568 -2.557276\nLi Co Ni O\n3 2 1 6\ndirect\n0.003773 0.996774 0.496420 Li\n0.332781 0.333341 0.831753 Li\n0.661936 0.667258 0.167167 Li\n0.998165 0.005942 0.998382 Co\n0.666059 0.659099 0.663699 Co\n0.332248 0.332412 0.330666 Ni\n0.016525 0.497170 0.243484 O\n0.348048 0.801668 0.569282 O\n0.678584 0.158024 0.911632 O\n0.316634 0.862487 0.092381 O\n0.647848 0.167673 0.418640 O\n0.986172 0.506873 0.750885 O\n",
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"formula_full": "Li3 Co2 Ni1 O6",
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{
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"structure_string": "Li16 Cu4 P8 O32\n1.0\n10.372301 0.000000 0.000000\n0.000000 8.175349 0.000000\n0.000000 2.338797 7.935500\nLi Cu P O\n16 4 8 32\ndirect\n0.664037 0.095199 0.404073 Li\n0.335963 0.904801 0.595927 Li\n0.835543 0.830093 0.667527 Li\n0.574219 0.769086 0.482536 Li\n0.648077 0.852752 0.146156 Li\n0.164457 0.169907 0.332473 Li\n0.425781 0.230914 0.517464 Li\n0.351923 0.147248 0.853844 Li\n0.851923 0.352752 0.146156 Li\n0.925781 0.269086 0.482536 Li\n0.664457 0.330093 0.667527 Li\n0.164037 0.404801 0.595927 Li\n0.835963 0.595199 0.404073 Li\n0.335543 0.669907 0.332473 Li\n0.074219 0.730914 0.517464 Li\n0.148077 0.647248 0.853844 Li\n0.143338 0.926731 0.086135 Cu\n0.643338 0.573269 0.913865 Cu\n0.356662 0.426731 0.086135 Cu\n0.856662 0.073269 0.913865 Cu\n0.090359 0.545880 0.226470 P\n0.909641 0.454120 0.773530 P\n0.405642 0.527384 0.701973 P\n0.905642 0.972616 0.298027 P\n0.409641 0.045880 0.226470 P\n0.094358 0.027384 0.701973 P\n0.590359 0.954120 0.773530 P\n0.594358 0.472616 0.298027 P\n0.328645 0.904573 0.181330 O\n0.589980 0.797716 0.935510 O\n0.653930 0.902813 0.624512 O\n0.947061 0.997621 0.742669 O\n0.052939 0.002379 0.257331 O\n0.346070 0.097187 0.375488 O\n0.410020 0.202284 0.064490 O\n0.452172 0.021057 0.723271 O\n0.850334 0.129753 0.342647 O\n0.171521 0.055726 0.854270 O\n0.671355 0.095427 0.818670 O\n0.149666 0.870247 0.657353 O\n0.606462 0.308022 0.446318 O\n0.171355 0.404573 0.181330 O\n0.671521 0.444274 0.145730 O\n0.350334 0.370247 0.657353 O\n0.952172 0.478943 0.276729 O\n0.910020 0.297716 0.935510 O\n0.447061 0.502379 0.257331 O\n0.846070 0.402813 0.624512 O\n0.153930 0.597187 0.375488 O\n0.552939 0.497621 0.742669 O\n0.089980 0.702284 0.064490 O\n0.047828 0.521057 0.723271 O\n0.649666 0.629753 0.342647 O\n0.328479 0.555726 0.854270 O\n0.828645 0.595427 0.818670 O\n0.393538 0.691978 0.553682 O\n0.893538 0.808022 0.446318 O\n0.106462 0.191978 0.553682 O\n0.828479 0.944274 0.145730 O\n0.547828 0.978943 0.276729 O\n",
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{
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"structure_string": "Ti2 Mo1 Ru1\n1.0\n-4.375652 5.340793 7.713705\n4.375652 -5.340793 7.713705\n4.375652 5.340793 -7.713705\nTi Mo Ru\n2 1 1\ndirect\n0.000000 0.256593 0.256593 Ti\n0.000000 0.743407 0.743407 Ti\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Ru\n",
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"volume_molar": 108.55815379596814,
"formula_full": "Ti2 Mo1 Ru1",
"formula_reduced": "Ti2MoRu",
"formula_anonymous": "ABC2",
"energy": -22.17587007,
"energy_per_atom": -5.5439675175,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -22.17587007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.621000Z",
"spacegroup": 71
},
{
"id": "mp-673144",
"created_at": "2022-09-04T14:48:04.621080Z",
"structure_string": "Li4 Sn4 P8 O28\n1.0\n6.454617 3.559790 0.000000\n-6.454617 3.559790 0.000000\n0.000000 0.096510 12.494101\nLi Sn P O\n4 4 8 28\ndirect\n0.258320 0.717211 0.010528 Li\n0.292013 0.720059 0.746290 Li\n0.720059 0.292013 0.246290 Li\n0.717211 0.258320 0.510528 Li\n0.343492 0.342134 0.621685 Sn\n0.342134 0.343492 0.121685 Sn\n0.645488 0.626050 0.876803 Sn\n0.626050 0.645488 0.376803 Sn\n0.100489 0.342084 0.353722 P\n0.921950 0.732679 0.112333 P\n0.903295 0.659882 0.647025 P\n0.659882 0.903295 0.147025 P\n0.268250 0.070717 0.387918 P\n0.070717 0.268250 0.887918 P\n0.732679 0.921950 0.612333 P\n0.342084 0.100489 0.853722 P\n0.246202 0.443716 0.808829 O\n0.107318 0.671228 0.624466 O\n0.506931 0.707369 0.073937 O\n0.840488 0.605091 0.767219 O\n0.110161 0.068203 0.879905 O\n0.563339 0.756257 0.693189 O\n0.368480 0.141573 0.501186 O\n0.154453 0.812538 0.125660 O\n0.756257 0.563339 0.193189 O\n0.068203 0.110161 0.379905 O\n0.391826 0.154701 0.733762 O\n0.671228 0.107318 0.124466 O\n0.707369 0.506931 0.573937 O\n0.605091 0.840488 0.267219 O\n0.856458 0.653839 0.995292 O\n0.141573 0.368480 0.001186 O\n0.839957 0.171362 0.863600 O\n0.154701 0.391826 0.233762 O\n0.812538 0.154453 0.625660 O\n0.497713 0.298964 0.924116 O\n0.325264 0.893253 0.881323 O\n0.653839 0.856458 0.495292 O\n0.298964 0.497713 0.424116 O\n0.938646 0.896165 0.626441 O\n0.896165 0.938646 0.126441 O\n0.893253 0.325264 0.381323 O\n0.171362 0.839957 0.363600 O\n0.443716 0.246202 0.308829 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.4658742837710363,
"density_atomic": 0.07663423249834633,
"volume": 574.155942658517,
"volume_molar": 7.858290692909269,
"formula_full": "Li4 Sn4 P8 O28",
"formula_reduced": "LiSnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -310.2179283,
"energy_per_atom": -7.050407461363636,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -290.9819283,
"band_gap": 0.1242999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.409000Z",
"spacegroup": 9
}
]
}