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{
"id": "mp-625254",
"created_at": "2022-09-04T14:39:07.921034Z",
"structure_string": "P8 H24 O24\n1.0\n7.535753 0.000000 0.000000\n0.000000 6.963281 0.000000\n0.000000 6.897793 12.176293\nP H O\n8 24 24\ndirect\n0.772118 0.402858 0.618943 P\n0.737309 0.171676 0.364180 P\n0.227882 0.402858 0.118943 P\n0.262691 0.171676 0.864180 P\n0.701754 0.567964 0.895191 P\n0.830066 0.818910 0.127787 P\n0.298246 0.567964 0.395191 P\n0.169934 0.818910 0.627787 P\n0.479188 0.436369 0.545346 H\n0.465445 0.235981 0.686562 H\n0.019828 0.132798 0.315245 H\n0.520812 0.436369 0.045346 H\n0.534555 0.235981 0.186562 H\n0.980172 0.132798 0.815245 H\n0.796398 0.018548 0.728423 H\n0.679681 0.955652 0.281325 H\n0.203602 0.018548 0.228423 H\n0.320319 0.955652 0.781325 H\n0.955596 0.479002 0.479548 H\n0.768229 0.875982 0.526328 H\n0.044404 0.479002 0.979548 H\n0.231771 0.875982 0.026328 H\n0.807192 0.705099 0.726514 H\n0.713208 0.592293 0.293743 H\n0.192808 0.705099 0.226514 H\n0.286792 0.592293 0.793743 H\n0.715273 0.223098 0.929126 H\n0.824382 0.585421 0.059207 H\n0.284727 0.223098 0.429126 H\n0.175618 0.585421 0.559207 H\n0.553916 0.946355 0.046972 H\n0.446084 0.946355 0.546972 H\n0.545979 0.327869 0.613483 O\n0.933258 0.068803 0.377541 O\n0.454021 0.327869 0.113483 O\n0.066742 0.068803 0.877541 O\n0.826067 0.167478 0.722069 O\n0.637848 0.094158 0.280153 O\n0.173933 0.167478 0.222069 O\n0.362152 0.094158 0.780153 O\n0.828080 0.402261 0.510195 O\n0.669510 0.977202 0.486982 O\n0.171920 0.402261 0.010195 O\n0.330490 0.977202 0.986982 O\n0.740128 0.769328 0.764616 O\n0.747904 0.750103 0.251199 O\n0.259872 0.769328 0.264616 O\n0.252096 0.750103 0.751199 O\n0.725505 0.373657 0.863148 O\n0.780210 0.593355 0.128017 O\n0.274495 0.373657 0.363148 O\n0.219790 0.593355 0.628017 O\n0.871189 0.564164 0.961640 O\n0.678151 0.995363 0.047223 O\n0.128811 0.564164 0.461640 O\n0.321849 0.995363 0.547223 O\n",
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"formula_full": "P8 H24 O24",
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"updated_at": "2021-11-28T01:34:25.980000Z",
"spacegroup": 7
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{
"id": "mp-1044078",
"created_at": "2022-09-04T14:39:08.338148Z",
"structure_string": "La4 Zn4 Fe4 Ag4 O24\n1.0\n-0.000287 5.181543 -0.090766\n0.000897 -0.317429 17.864672\n5.527526 -0.000299 0.000273\nLa Zn Fe Ag O\n4 4 4 4 24\ndirect\n0.969847 0.127530 0.065270 La\n0.969859 0.627525 0.065267 La\n0.469974 0.377518 0.434535 La\n0.470001 0.877514 0.434535 La\n0.535225 0.123500 0.564687 Zn\n0.535241 0.623493 0.564665 Zn\n0.035181 0.373528 0.935396 Zn\n0.035198 0.873532 0.935352 Zn\n0.003815 0.501462 0.505658 Fe\n0.503859 0.751544 0.994309 Fe\n0.003825 0.001503 0.505604 Fe\n0.503812 0.251524 0.994330 Fe\n0.994388 0.251586 0.507840 Ag\n0.994433 0.751574 0.507845 Ag\n0.494291 0.001586 0.992171 Ag\n0.494259 0.501594 0.992210 Ag\n0.673812 0.344361 0.041460 O\n0.673798 0.844325 0.041422 O\n0.173876 0.094329 0.458737 O\n0.173821 0.594320 0.458850 O\n0.192053 0.453031 0.191157 O\n0.192071 0.953017 0.191146 O\n0.692044 0.203074 0.309083 O\n0.692052 0.703061 0.309087 O\n0.208449 0.280254 0.202488 O\n0.208477 0.780229 0.202468 O\n0.708524 0.030278 0.297391 O\n0.708561 0.530279 0.297403 O\n0.886606 0.403904 0.566201 O\n0.886554 0.903877 0.566229 O\n0.387079 0.153830 0.933442 O\n0.387069 0.653823 0.933460 O\n0.267237 0.300050 0.736627 O\n0.267338 0.800009 0.736718 O\n0.767266 0.049974 0.763229 O\n0.767323 0.549950 0.763211 O\n0.267971 0.464368 0.721457 O\n0.268056 0.964355 0.721444 O\n0.768389 0.214401 0.778805 O\n0.768369 0.714384 0.778807 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.025593776657649,
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"formula_full": "La4 Zn4 Fe4 Ag4 O24",
"formula_reduced": "LaZnFeAgO6",
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"updated_at": "2021-11-28T01:34:38.137000Z",
"spacegroup": 7
},
{
"id": "mp-695285",
"created_at": "2022-09-04T14:39:08.641430Z",
"structure_string": "Sr2 Al2 Si10 N14 O4\n1.0\n7.110044 0.000000 0.000000\n0.000000 6.602517 0.000000\n0.000000 5.296278 8.125909\nSr Al Si N O\n2 2 10 14 4\ndirect\n0.304847 0.102828 0.048066 Sr\n0.695153 0.102828 0.548066 Sr\n0.509357 0.541876 0.687302 Al\n0.490643 0.541876 0.187302 Al\n0.853764 0.667934 0.533673 Si\n0.456410 0.965894 0.370204 Si\n0.146236 0.667934 0.033673 Si\n0.543590 0.965894 0.870204 Si\n0.940883 0.027601 0.924761 Si\n0.807617 0.539546 0.274379 Si\n0.143804 0.364847 0.445570 Si\n0.059117 0.027601 0.424761 Si\n0.192383 0.539546 0.774379 Si\n0.856196 0.364847 0.945570 Si\n0.400443 0.883631 0.569035 N\n0.599557 0.883631 0.069035 N\n0.801994 0.831653 0.106688 N\n0.239610 0.560681 0.237070 N\n0.072545 0.495920 0.950889 N\n0.198006 0.831653 0.606688 N\n0.760390 0.560681 0.737070 N\n0.749889 0.290504 0.142030 N\n0.551313 0.234959 0.200638 N\n0.927455 0.495920 0.450889 N\n0.250111 0.290504 0.642030 N\n0.448687 0.234959 0.700638 N\n0.112771 0.286164 0.758952 N\n0.887229 0.286164 0.258952 N\n0.622549 0.740218 0.444300 O\n0.377451 0.740218 0.944300 O\n0.770761 0.996844 0.806442 O\n0.229239 0.996844 0.306442 O\n",
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"O"
],
"chemical_system": "Al-N-O-Si-Sr",
"density": 3.352512080833964,
"density_atomic": 0.0838872982663511,
"volume": 381.4641866089976,
"volume_molar": 7.178846958307158,
"formula_full": "Sr2 Al2 Si10 N14 O4",
"formula_reduced": "SrAlSi5N7O2",
"formula_anonymous": "ABC2D5E7",
"energy": -226.58781628,
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},
{
"id": "mp-1246538",
"created_at": "2022-09-04T14:39:09.161551Z",
"structure_string": "Co2 Si14 N20\n1.0\n6.664457 0.000000 0.060135\n0.000000 6.921650 0.000000\n-2.486074 0.000000 9.381540\nCo Si N\n2 14 20\ndirect\n0.011301 0.898345 0.707613 Co\n0.011301 0.101655 0.207613 Co\n0.540487 0.982269 0.820379 Si\n0.540487 0.017731 0.320379 Si\n0.346054 0.020871 0.018407 Si\n0.346054 0.979129 0.518407 Si\n0.109805 0.402594 0.074869 Si\n0.109805 0.597406 0.574869 Si\n0.658240 0.361214 0.988954 Si\n0.658240 0.638786 0.488954 Si\n0.844337 0.617759 0.808438 Si\n0.844337 0.382241 0.308438 Si\n0.297152 0.618472 0.881074 Si\n0.297152 0.381528 0.381074 Si\n0.486152 0.366632 0.684500 Si\n0.486152 0.633368 0.184500 Si\n0.749445 0.847773 0.809894 N\n0.749445 0.152227 0.309894 N\n0.546879 0.137245 0.964425 N\n0.546879 0.862755 0.464425 N\n0.308585 0.869952 0.862407 N\n0.308585 0.130048 0.362407 N\n0.152975 0.159947 0.049941 N\n0.152975 0.840053 0.549941 N\n0.289959 0.505065 0.722291 N\n0.289959 0.494935 0.222291 N\n0.446495 0.120448 0.667647 N\n0.446495 0.879552 0.167647 N\n0.879514 0.382500 0.130402 N\n0.879514 0.617500 0.630402 N\n0.075298 0.568050 0.935238 N\n0.075298 0.431950 0.435238 N\n0.700264 0.414188 0.822921 N\n0.700264 0.585812 0.322921 N\n0.499358 0.543856 0.019899 N\n0.499358 0.456144 0.519899 N\n",
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"elements": [
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],
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"density_atomic": 0.08298827697238077,
"volume": 433.79620969816153,
"volume_molar": 7.256616210991128,
"formula_full": "Co2 Si14 N20",
"formula_reduced": "CoSi7N10",
"formula_anonymous": "AB7C10",
"energy": -292.03880668000005,
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"updated_at": "2021-11-28T01:34:41.248000Z",
"spacegroup": 7
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{
"id": "mp-1218222",
"created_at": "2022-09-04T14:39:09.230910Z",
"structure_string": "Sr2 La2 Co2 Ru2 O12\n1.0\n5.659663 0.000000 0.000000\n0.000000 5.650658 0.000000\n0.000000 5.632004 7.942142\nSr La Co Ru O\n2 2 2 2 12\ndirect\n0.780557 0.755932 0.749412 Sr\n0.219443 0.755932 0.249412 Sr\n0.711244 0.237950 0.252024 La\n0.288756 0.237950 0.752024 La\n0.752747 0.000167 0.999981 Co\n0.247253 0.000167 0.499981 Co\n0.749986 0.500337 0.500115 Ru\n0.250014 0.500337 0.000115 Ru\n0.238739 0.661978 0.755081 O\n0.761261 0.661978 0.255081 O\n0.268935 0.319575 0.244858 O\n0.731065 0.319575 0.744858 O\n0.533306 0.191569 0.536375 O\n0.466694 0.191569 0.036375 O\n0.955996 0.823194 0.458637 O\n0.044004 0.823194 0.958637 O\n0.033209 0.255464 0.541481 O\n0.966791 0.255464 0.041481 O\n0.478246 0.753833 0.462037 O\n0.521754 0.753833 0.962037 O\n",
"nsites": 20,
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"formula_full": "Sr2 La2 Co2 Ru2 O12",
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{
"id": "mp-758494",
"created_at": "2022-09-04T14:39:09.862572Z",
"structure_string": "Li4 Fe2 P10 O30\n1.0\n9.613318 0.000000 0.000000\n0.000000 5.351740 0.000000\n0.000000 4.341415 12.415406\nLi Fe P O\n4 2 10 30\ndirect\n0.404130 0.041451 0.078612 Li\n0.363979 0.903213 0.440198 Li\n0.595870 0.041451 0.578612 Li\n0.636021 0.903213 0.940198 Li\n0.991236 0.037560 0.493113 Fe\n0.008764 0.037560 0.993113 Fe\n0.806463 0.391829 0.080461 P\n0.518407 0.465077 0.144152 P\n0.987999 0.025666 0.245119 P\n0.525210 0.521073 0.360788 P\n0.819459 0.627358 0.409970 P\n0.193537 0.391829 0.580461 P\n0.481593 0.465077 0.644152 P\n0.012001 0.025666 0.745119 P\n0.474790 0.521073 0.860788 P\n0.180541 0.627358 0.909970 P\n0.846396 0.223519 0.011310 O\n0.830257 0.683835 0.034549 O\n0.508318 0.739910 0.065009 O\n0.649942 0.312838 0.110980 O\n0.066829 0.980993 0.153295 O\n0.398384 0.279562 0.163291 O\n0.883816 0.272144 0.196178 O\n0.585500 0.488087 0.252201 O\n0.889519 0.768333 0.293748 O\n0.406478 0.708856 0.340872 O\n0.061118 0.075047 0.338284 O\n0.660732 0.680307 0.386825 O\n0.516645 0.250259 0.442528 O\n0.854940 0.336458 0.445315 O\n0.859324 0.771224 0.487603 O\n0.153604 0.223519 0.511310 O\n0.169743 0.683835 0.534549 O\n0.491682 0.739910 0.565009 O\n0.350058 0.312838 0.610980 O\n0.933171 0.980993 0.653295 O\n0.601616 0.279562 0.663291 O\n0.116184 0.272144 0.696178 O\n0.414500 0.488087 0.752201 O\n0.110481 0.768333 0.793748 O\n0.593522 0.708856 0.840872 O\n0.938882 0.075047 0.838284 O\n0.339268 0.680307 0.886825 O\n0.483355 0.250259 0.942528 O\n0.145060 0.336458 0.945315 O\n0.140676 0.771224 0.987603 O\n",
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],
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"volume": 638.747540625528,
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"formula_full": "Li4 Fe2 P10 O30",
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{
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