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{
"id": "mp-17801",
"created_at": "2022-09-04T14:46:36.446469Z",
"structure_string": "Hf4 Cu2 Ge8\n1.0\n1.909998 -16.570398 0.000000\n1.909998 16.570398 0.000000\n0.000000 0.000000 3.794893\nHf Cu Ge\n4 2 8\ndirect\n0.322254 0.677746 0.250000 Hf\n0.677746 0.322254 0.750000 Hf\n0.047344 0.952656 0.250000 Hf\n0.952656 0.047344 0.750000 Hf\n0.250107 0.749893 0.750000 Cu\n0.749893 0.250107 0.250000 Cu\n0.886735 0.113265 0.250000 Ge\n0.113265 0.886735 0.750000 Ge\n0.201400 0.798600 0.250000 Ge\n0.798600 0.201400 0.750000 Ge\n0.527892 0.472108 0.750000 Ge\n0.472108 0.527892 0.250000 Ge\n0.387058 0.612942 0.750000 Ge\n0.612942 0.387058 0.250000 Ge\n",
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{
"id": "mp-562441",
"created_at": "2022-09-04T14:46:36.454521Z",
"structure_string": "Cs12 Al4 O12\n1.0\n13.056535 0.000000 0.000000\n0.000000 7.283889 0.000000\n0.000000 3.284461 7.318505\nCs Al O\n12 4 12\ndirect\n0.695456 0.863203 0.927510 Cs\n0.350587 0.558537 0.516744 Cs\n0.304544 0.136797 0.072490 Cs\n0.850587 0.941463 0.483256 Cs\n0.195456 0.636797 0.072490 Cs\n0.560764 0.017464 0.271869 Cs\n0.804544 0.363203 0.927510 Cs\n0.649413 0.441463 0.483256 Cs\n0.060764 0.482536 0.728131 Cs\n0.939236 0.517464 0.271869 Cs\n0.439236 0.982536 0.728131 Cs\n0.149413 0.058537 0.516744 Cs\n0.455314 0.513948 0.140351 Al\n0.544686 0.486052 0.859649 Al\n0.044686 0.013948 0.140351 Al\n0.955314 0.986052 0.859649 Al\n0.900964 0.196954 0.676084 O\n0.412083 0.532433 0.913729 O\n0.087917 0.032433 0.913729 O\n0.061690 0.241088 0.167631 O\n0.099036 0.803046 0.323916 O\n0.400964 0.303046 0.323916 O\n0.599036 0.696954 0.676084 O\n0.912083 0.967567 0.086271 O\n0.561690 0.258912 0.832369 O\n0.438310 0.741088 0.167631 O\n0.587917 0.467567 0.086271 O\n0.938310 0.758912 0.832369 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 696.0070361692432,
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"formula_full": "Cs12 Al4 O12",
"formula_reduced": "Cs3AlO3",
"formula_anonymous": "AB3C3",
"energy": -145.64802786,
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"spacegroup": 14
},
{
"id": "mp-18998",
"created_at": "2022-09-04T14:46:36.458504Z",
"structure_string": "Sr8 Mn6 O20\n1.0\n2.774733 -6.277580 0.000000\n2.774733 6.277580 0.000000\n0.000000 0.000000 12.892374\nSr Mn O\n8 6 20\ndirect\n0.762824 0.237176 0.888456 Sr\n0.262824 0.737176 0.611544 Sr\n0.737176 0.262824 0.388456 Sr\n0.029234 0.970766 0.355799 Sr\n0.237176 0.762824 0.111544 Sr\n0.470766 0.529234 0.855799 Sr\n0.970766 0.029234 0.644201 Sr\n0.529234 0.470766 0.144201 Sr\n0.000000 0.000000 0.000000 Mn\n0.132536 0.867464 0.847643 Mn\n0.867464 0.132536 0.152357 Mn\n0.367464 0.632536 0.347643 Mn\n0.500000 0.500000 0.500000 Mn\n0.632536 0.367464 0.652357 Mn\n0.777341 0.222659 0.653055 O\n0.222659 0.777341 0.346945 O\n0.380251 0.161321 0.537663 O\n0.338679 0.119749 0.962337 O\n0.277341 0.722659 0.846945 O\n0.161321 0.380251 0.462337 O\n0.661321 0.880251 0.037663 O\n0.838679 0.619749 0.537663 O\n0.633798 0.866202 0.250000 O\n0.036908 0.963092 0.145011 O\n0.880251 0.661321 0.962337 O\n0.119749 0.338679 0.037663 O\n0.722659 0.277341 0.153055 O\n0.366202 0.133798 0.750000 O\n0.463092 0.536908 0.645011 O\n0.963092 0.036908 0.854989 O\n0.133798 0.366202 0.250000 O\n0.536908 0.463092 0.354989 O\n0.619749 0.838679 0.462337 O\n0.866202 0.633798 0.750000 O\n",
"nsites": 34,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-O-Sr",
"density": 4.9933483612164675,
"density_atomic": 0.07570116628674296,
"volume": 449.13442774730663,
"volume_molar": 7.955149247224501,
"formula_full": "Sr8 Mn6 O20",
"formula_reduced": "Sr4Mn3O10",
"formula_anonymous": "A3B4C10",
"energy": -255.34496918,
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"spacegroup": 64
},
{
"id": "mp-975505",
"created_at": "2022-09-04T14:46:36.472142Z",
"structure_string": "Rb4 Co2 P8 H16 O32\n1.0\n0.338895 7.438602 0.005220\n-4.474453 1.055500 7.376400\n9.733750 0.793384 7.327087\nRb Co P H O\n4 2 8 16 32\ndirect\n0.710371 0.100401 0.691013 Rb\n0.710451 0.600406 0.190986 Rb\n0.289629 0.899603 0.308985 Rb\n0.289551 0.399593 0.809015 Rb\n0.500002 0.999999 0.999999 Co\n0.500002 0.500000 0.499998 Co\n0.255661 0.936888 0.795947 P\n0.255586 0.436907 0.295882 P\n0.744339 0.063112 0.204052 P\n0.744411 0.563095 0.704118 P\n0.207396 0.238040 0.505252 P\n0.207451 0.738064 0.005272 P\n0.792606 0.761962 0.494749 P\n0.792549 0.261936 0.994728 P\n0.025996 0.093463 0.862035 H\n0.025988 0.593476 0.362011 H\n0.974005 0.906537 0.137965 H\n0.974010 0.406525 0.637992 H\n0.701452 0.273000 0.387012 H\n0.701533 0.773069 0.887041 H\n0.298552 0.726996 0.612989 H\n0.298469 0.226929 0.112959 H\n0.261254 0.994355 0.583643 H\n0.261265 0.494342 0.083636 H\n0.738748 0.005645 0.416358 H\n0.738733 0.505659 0.916366 H\n0.831783 0.341755 0.463296 H\n0.831796 0.841927 0.963294 H\n0.168219 0.658242 0.536704 H\n0.168204 0.158072 0.036704 H\n0.717682 0.363952 0.426576 O\n0.717686 0.864016 0.926617 O\n0.282322 0.636041 0.573424 O\n0.282318 0.135979 0.073381 O\n0.061442 0.028567 0.795246 O\n0.061352 0.528569 0.295241 O\n0.938559 0.971434 0.204753 O\n0.938644 0.471431 0.704761 O\n0.314270 0.891446 0.680389 O\n0.314077 0.391350 0.180356 O\n0.685731 0.108551 0.319611 O\n0.685919 0.608653 0.819644 O\n0.383891 0.028326 0.846622 O\n0.383900 0.528370 0.346455 O\n0.616110 0.971674 0.153378 O\n0.616099 0.471633 0.653544 O\n0.230002 0.273565 0.370795 O\n0.230048 0.773535 0.870800 O\n0.770000 0.726435 0.629205 O\n0.769949 0.226465 0.129200 O\n0.016427 0.301285 0.545827 O\n0.016472 0.801349 0.045804 O\n0.983573 0.698716 0.454173 O\n0.983528 0.198652 0.954197 O\n0.224996 0.055886 0.509799 O\n0.225088 0.555936 0.009829 O\n0.775007 0.944114 0.490201 O\n0.774911 0.444064 0.990170 O\n0.360115 0.298916 0.556337 O\n0.360185 0.798938 0.056331 O\n0.639886 0.701087 0.443663 O\n0.639818 0.201062 0.943668 O\n",
"nsites": 62,
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"elements": [
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],
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"density_atomic": 0.07963729586817553,
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"formula_full": "Rb4 Co2 P8 H16 O32",
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"updated_at": "2021-11-28T01:37:42.462000Z",
"spacegroup": 2
},
{
"id": "mp-1211192",
"created_at": "2022-09-04T14:46:36.475311Z",
"structure_string": "Na2 Ca2 P4 N2 O20\n1.0\n8.177552 5.072073 0.000000\n-8.177552 5.072073 0.000000\n0.000000 1.439807 5.690057\nNa Ca P N O\n2 2 4 2 20\ndirect\n0.669817 0.546119 0.658739 Na\n0.546119 0.669817 0.158739 Na\n0.896978 0.343939 0.874392 Ca\n0.343939 0.896978 0.374392 Ca\n0.313635 0.566345 0.751410 P\n0.566345 0.313635 0.251410 P\n0.135459 0.723328 0.947320 P\n0.723328 0.135459 0.447320 P\n0.029098 0.161047 0.375039 N\n0.161047 0.029098 0.875039 N\n0.653042 0.347462 0.996283 O\n0.347462 0.653042 0.496283 O\n0.570393 0.980463 0.536442 O\n0.980463 0.570393 0.036442 O\n0.042243 0.026312 0.920337 O\n0.026312 0.042243 0.420337 O\n0.281109 0.682809 0.918083 O\n0.682809 0.281109 0.418083 O\n0.162361 0.407559 0.809072 O\n0.407559 0.162361 0.309072 O\n0.142071 0.816305 0.703718 O\n0.816305 0.142071 0.203718 O\n0.940702 0.595945 0.646128 O\n0.595945 0.940702 0.146128 O\n0.840089 0.172801 0.614620 O\n0.172801 0.840089 0.114620 O\n0.454162 0.559963 0.832055 O\n0.559963 0.454162 0.332055 O\n0.813365 0.802680 0.853361 O\n0.802680 0.813365 0.353361 O\n",
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"formula_full": "Na2 Ca2 P4 N2 O20",
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"spacegroup": 9
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{
"id": "mp-779889",
"created_at": "2022-09-04T14:46:36.474754Z",
"structure_string": "Li40 Fe8 O32\n1.0\n5.194717 0.000000 0.000000\n0.000000 9.986702 0.000000\n0.000000 0.000000 15.845715\nLi Fe O\n40 8 32\ndirect\n0.906483 0.929034 0.428790 Li\n0.593517 0.929034 0.928790 Li\n0.417850 0.943042 0.760367 Li\n0.082150 0.943042 0.260367 Li\n0.117244 0.814545 0.992849 Li\n0.382756 0.814545 0.492849 Li\n0.917317 0.805521 0.822958 Li\n0.582683 0.805521 0.322958 Li\n0.427307 0.801411 0.156340 Li\n0.072693 0.801411 0.656340 Li\n0.927307 0.698589 0.156340 Li\n0.572693 0.698589 0.656340 Li\n0.417317 0.694479 0.822958 Li\n0.082683 0.694479 0.322958 Li\n0.617244 0.685455 0.992849 Li\n0.882756 0.685455 0.492849 Li\n0.582150 0.556958 0.260367 Li\n0.917850 0.556958 0.760367 Li\n0.093517 0.570966 0.928790 Li\n0.406483 0.570966 0.428790 Li\n0.906483 0.429034 0.071210 Li\n0.593517 0.429034 0.571210 Li\n0.417850 0.443042 0.739633 Li\n0.082150 0.443042 0.239633 Li\n0.382756 0.314545 0.007151 Li\n0.117244 0.314545 0.507151 Li\n0.582683 0.305521 0.177042 Li\n0.917317 0.305521 0.677042 Li\n0.427307 0.301411 0.343660 Li\n0.072693 0.301411 0.843660 Li\n0.927307 0.198589 0.343660 Li\n0.572693 0.198589 0.843660 Li\n0.417317 0.194479 0.677042 Li\n0.082683 0.194479 0.177042 Li\n0.882756 0.185455 0.007151 Li\n0.617244 0.185455 0.507151 Li\n0.917850 0.056958 0.739633 Li\n0.582150 0.056958 0.239633 Li\n0.093517 0.070966 0.571210 Li\n0.406483 0.070966 0.071210 Li\n0.856830 0.954673 0.116910 Fe\n0.643170 0.954673 0.616910 Fe\n0.356830 0.545327 0.116910 Fe\n0.143170 0.545327 0.616910 Fe\n0.856830 0.454673 0.383090 Fe\n0.643170 0.454673 0.883090 Fe\n0.356830 0.045327 0.383090 Fe\n0.143170 0.045327 0.883090 Fe\n0.213114 0.950090 0.135151 O\n0.286886 0.950090 0.635151 O\n0.741576 0.860762 0.216389 O\n0.758424 0.860762 0.716389 O\n0.752967 0.854312 0.024013 O\n0.747033 0.854312 0.524013 O\n0.232790 0.862752 0.373115 O\n0.267210 0.862752 0.873115 O\n0.732790 0.637248 0.373115 O\n0.767210 0.637248 0.873115 O\n0.252967 0.645688 0.024013 O\n0.247033 0.645688 0.524013 O\n0.241576 0.639238 0.216389 O\n0.258424 0.639238 0.716389 O\n0.713114 0.549910 0.135151 O\n0.786886 0.549910 0.635151 O\n0.286886 0.450090 0.864849 O\n0.213114 0.450090 0.364849 O\n0.741576 0.360762 0.283611 O\n0.758424 0.360762 0.783611 O\n0.747033 0.354312 0.975987 O\n0.752967 0.354312 0.475987 O\n0.267210 0.362752 0.626885 O\n0.232790 0.362752 0.126885 O\n0.767210 0.137248 0.626885 O\n0.732790 0.137248 0.126885 O\n0.252967 0.145688 0.475987 O\n0.247033 0.145688 0.975987 O\n0.258424 0.139238 0.783611 O\n0.241576 0.139238 0.283611 O\n0.713114 0.049910 0.364849 O\n0.786886 0.049910 0.864849 O\n",
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"volume": 822.0454392368943,
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"formula_full": "Li40 Fe8 O32",
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"energy": -460.37436937,
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{
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"structure_string": "Ni1 Sn1 Rh2\n1.0\n0.000000 3.101697 3.101697\n3.101697 0.000000 3.101697\n3.101697 3.101697 0.000000\nNi Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
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