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{
"id": "mp-680222",
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"formula_full": "Si48 O96",
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"updated_at": "2021-11-28T01:36:12.390000Z",
"spacegroup": 191
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{
"id": "mp-23274",
"created_at": "2022-09-04T14:48:28.933427Z",
"structure_string": "Ta48 Cl120\n1.0\n-10.380464 10.380464 10.380464\n10.380464 -10.380464 10.380464\n10.380464 10.380464 -10.380464\nTa Cl\n48 120\ndirect\n0.042046 0.132514 0.024922 Ta\n0.132514 0.607592 0.090468 Ta\n0.017124 0.042046 0.409532 Ta\n0.409532 0.017124 0.042046 Ta\n0.024922 0.482876 0.892408 Ta\n0.892408 0.024922 0.482876 Ta\n0.607592 0.090468 0.132515 Ta\n0.017124 0.475078 0.607592 Ta\n0.409532 0.892408 0.367485 Ta\n0.482876 0.090468 0.457954 Ta\n0.475078 0.607592 0.017124 Ta\n0.367485 0.409532 0.892408 Ta\n0.090468 0.457954 0.482876 Ta\n0.024922 0.042046 0.132514 Ta\n0.132514 0.024922 0.042046 Ta\n0.607592 0.017124 0.475078 Ta\n0.367486 0.457954 0.475078 Ta\n0.892408 0.367485 0.409532 Ta\n0.475078 0.367486 0.457954 Ta\n0.457954 0.482876 0.090468 Ta\n0.457954 0.475078 0.367486 Ta\n0.482876 0.892408 0.024922 Ta\n0.090468 0.132514 0.607592 Ta\n0.042046 0.409532 0.017124 Ta\n0.957954 0.867485 0.975078 Ta\n0.867486 0.392408 0.909532 Ta\n0.982876 0.957954 0.590468 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"formula_full": "Ta48 Cl120",
"formula_reduced": "Ta2Cl5",
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"updated_at": "2021-11-28T01:39:42.020000Z",
"spacegroup": 230
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{
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"created_at": "2022-09-04T14:39:17.922050Z",
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Ge\n0.452652 0.201516 0.151022 Ge\n0.372804 0.181627 0.697163 Ge\n0.223386 0.723777 0.135469 Ge\n0.716947 0.947901 0.137288 Ge\n0.577462 0.859340 0.087172 Ge\n0.276614 0.223777 0.114531 Ge\n0.723386 0.776223 0.614531 Ge\n0.229604 0.260578 0.391510 Ge\n0.270396 0.760578 0.858490 Ge\n0.415039 0.881109 0.325053 Ge\n0.216947 0.552099 0.612712 Ge\n0.881109 0.415039 0.674947 Ge\n0.177143 0.584284 0.062893 Ge\n0.776223 0.723386 0.385469 Ge\n0.140660 0.422538 0.412828 Ge\n0.618891 0.915039 0.575053 Ge\n0.127196 0.681627 0.552837 Ge\n0.447901 0.783053 0.887288 Ge\n0.952652 0.298484 0.598978 Ge\n0.415716 0.822857 0.437107 Ge\n0.283053 0.052099 0.637288 Ge\n0.239422 0.729604 0.641510 Ge\n0.547348 0.798484 0.651022 Ge\n0.276223 0.776614 0.364531 Ge\n0.359340 0.922538 0.837172 Ge\n0.915039 0.618891 0.424947 Ge\n0.584284 0.177143 0.937107 Ge\n0.776614 0.276223 0.635469 Ge\n0.181627 0.372804 0.302837 Ge\n0.422538 0.140660 0.587172 Ge\n0.627196 0.818373 0.197163 Ge\n0.640660 0.077462 0.337172 Ge\n0.084961 0.381109 0.924947 Ge\n0.084284 0.322857 0.812893 Ge\n0.915716 0.677143 0.312893 Ge\n0.381109 0.084961 0.075053 Ge\n0.318373 0.872804 0.947163 Ge\n0.770396 0.739422 0.891510 Ge\n0.322857 0.084284 0.187107 Ge\n0.922538 0.359340 0.162828 Ge\n0.298484 0.952652 0.401022 Ge\n0.859340 0.577462 0.912828 Ge\n0.260578 0.229604 0.608490 Ge\n0.201516 0.452652 0.848978 Ge\n",
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"elements": [
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],
"chemical_system": "Ge-Na-Sn",
"density": 2.8972216334768373,
"density_atomic": 0.037551941262126354,
"volume": 4473.803333556,
"volume_molar": 16.03682940906635,
"formula_full": "Na96 Sn8 Ge64",
"formula_reduced": "Na12SnGe8",
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"energy": -480.74104132,
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"band_gap": 0.3306,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.975000Z",
"spacegroup": 92
},
{
"id": "mp-711343",
"created_at": "2022-09-04T14:39:23.468327Z",
"structure_string": "H16 Ru8 C64 S24 N8 Cl24 O24\n1.0\n10.597685 0.000000 0.000000\n0.000000 14.790547 0.000000\n0.000000 0.000000 28.500391\nH Ru C S N Cl O\n16 8 64 24 8 24 24\ndirect\n0.883848 0.217470 0.883406 H\n0.383848 0.782530 0.116594 H\n0.383848 0.717470 0.616594 H\n0.883848 0.282530 0.383406 H\n0.774115 0.152927 0.852309 H\n0.274115 0.847073 0.147691 H\n0.274115 0.652927 0.647691 H\n0.774115 0.347073 0.352309 H\n0.266077 0.075614 0.677468 H\n0.766077 0.924386 0.322532 H\n0.766077 0.575614 0.822532 H\n0.266077 0.424386 0.177468 H\n0.184376 0.147240 0.591724 H\n0.684376 0.852760 0.408276 H\n0.684376 0.647240 0.908276 H\n0.184376 0.352760 0.091724 H\n0.481194 0.106742 0.755927 Ru\n0.981194 0.893258 0.244073 Ru\n0.981194 0.606742 0.744073 Ru\n0.481194 0.393258 0.255927 Ru\n0.991695 0.215977 0.529867 Ru\n0.491695 0.784023 0.470133 Ru\n0.491695 0.715977 0.970133 Ru\n0.991695 0.284023 0.029867 Ru\n0.946490 0.096703 0.858955 C\n0.446490 0.903297 0.141045 C\n0.446490 0.596703 0.641045 C\n0.946490 0.403297 0.358955 C\n0.369946 0.115675 0.868717 C\n0.869946 0.884325 0.131283 C\n0.869946 0.615675 0.631283 C\n0.369946 0.384325 0.368717 C\n0.307614 0.179494 0.888873 C\n0.807614 0.820506 0.111127 C\n0.807614 0.679494 0.611127 C\n0.307614 0.320506 0.388873 C\n0.031512 0.034478 0.850757 C\n0.531512 0.965522 0.149243 C\n0.531512 0.534478 0.649243 C\n0.031512 0.465522 0.350757 C\n0.653527 0.835184 0.751554 C\n0.153527 0.164816 0.248446 C\n0.153527 0.335184 0.748446 C\n0.653527 0.664816 0.251554 C\n0.662831 0.915756 0.735542 C\n0.162831 0.084244 0.264458 C\n0.162831 0.415756 0.764458 C\n0.662831 0.584244 0.235542 C\n0.629712 0.299679 0.717568 C\n0.129712 0.700321 0.282432 C\n0.129712 0.799679 0.782432 C\n0.629712 0.200321 0.217568 C\n0.703094 0.307995 0.681743 C\n0.203094 0.692005 0.318257 C\n0.203094 0.807995 0.818257 C\n0.703094 0.192005 0.181743 C\n0.052525 0.050588 0.682292 C\n0.552525 0.949412 0.317708 C\n0.552525 0.550588 0.817708 C\n0.052525 0.449412 0.182292 C\n0.092565 0.073537 0.444799 C\n0.592565 0.926463 0.555201 C\n0.592565 0.573537 0.055201 C\n0.092565 0.426463 0.944799 C\n0.203019 0.051915 0.429605 C\n0.703019 0.948085 0.570395 C\n0.703019 0.551915 0.070395 C\n0.203019 0.448085 0.929605 C\n0.113432 0.979644 0.650464 C\n0.613432 0.020356 0.349536 C\n0.613432 0.479644 0.849536 C\n0.113432 0.520356 0.150464 C\n0.266277 0.424006 0.547127 C\n0.766277 0.575994 0.452873 C\n0.766277 0.924006 0.952873 C\n0.266277 0.075994 0.047127 C\n0.155766 0.418542 0.528513 C\n0.655766 0.581458 0.471487 C\n0.655766 0.918542 0.971487 C\n0.155766 0.081458 0.028513 C\n0.580053 0.201312 0.531488 C\n0.080053 0.798688 0.468512 C\n0.080053 0.701312 0.968512 C\n0.580053 0.298688 0.031488 C\n0.677588 0.252383 0.535805 C\n0.177588 0.747617 0.464195 C\n0.177588 0.752383 0.964195 C\n0.677588 0.247617 0.035805 C\n0.486438 0.092983 0.834935 S\n0.986438 0.907017 0.165065 S\n0.986438 0.592983 0.665065 S\n0.486438 0.407017 0.334935 S\n0.661028 0.022320 0.747920 S\n0.161028 0.977680 0.252080 S\n0.161028 0.522320 0.752080 S\n0.661028 0.477680 0.247920 S\n0.598309 0.234599 0.760803 S\n0.098309 0.765401 0.239197 S\n0.098309 0.734599 0.739197 S\n0.598309 0.265401 0.260803 S\n0.987890 0.146437 0.459295 S\n0.487890 0.853563 0.540705 S\n0.487890 0.646437 0.040705 S\n0.987890 0.353563 0.959295 S\n0.091473 0.340527 0.497430 S\n0.591473 0.659473 0.502570 S\n0.591473 0.840527 0.002570 S\n0.091473 0.159473 0.997430 S\n0.810914 0.284975 0.516273 S\n0.310914 0.715025 0.483727 S\n0.310914 0.784975 0.983727 S\n0.810914 0.215025 0.016273 S\n0.864242 0.159095 0.865135 N\n0.364242 0.840905 0.134865 N\n0.364242 0.659095 0.634865 N\n0.864242 0.340905 0.365135 N\n0.174996 0.046991 0.672260 N\n0.674996 0.953009 0.327740 N\n0.674996 0.546991 0.827740 N\n0.174996 0.453009 0.172260 N\n0.459296 0.115297 0.673050 Cl\n0.959296 0.884703 0.326950 Cl\n0.959296 0.615297 0.826950 Cl\n0.459296 0.384703 0.173050 Cl\n0.360675 0.973447 0.752438 Cl\n0.860675 0.026553 0.247562 Cl\n0.860675 0.473447 0.747562 Cl\n0.360675 0.526553 0.252438 Cl\n0.290233 0.187492 0.760993 Cl\n0.790233 0.812508 0.239007 Cl\n0.790233 0.687492 0.739007 Cl\n0.290233 0.312508 0.260993 Cl\n0.013330 0.275295 0.605439 Cl\n0.513330 0.724705 0.394561 Cl\n0.513330 0.775295 0.894561 Cl\n0.013330 0.224705 0.105439 Cl\n0.205416 0.142352 0.546889 Cl\n0.705416 0.857648 0.453111 Cl\n0.705416 0.642352 0.953111 Cl\n0.205416 0.357648 0.046889 Cl\n0.897703 0.088513 0.563814 Cl\n0.397703 0.911487 0.436186 Cl\n0.397703 0.588513 0.936186 Cl\n0.897703 0.411487 0.063814 Cl\n0.603433 0.065542 0.858686 O\n0.103433 0.934458 0.141314 O\n0.103433 0.565542 0.641314 O\n0.603433 0.434458 0.358686 O\n0.783646 0.060628 0.761004 O\n0.283646 0.939372 0.238996 O\n0.283646 0.560628 0.738996 O\n0.783646 0.439372 0.261004 O\n0.660015 0.256899 0.805578 O\n0.160015 0.743101 0.194422 O\n0.160015 0.756899 0.694422 O\n0.660015 0.243101 0.305578 O\n0.893595 0.169638 0.423292 O\n0.393595 0.830362 0.576708 O\n0.393595 0.669638 0.076708 O\n0.893595 0.330362 0.923292 O\n0.104330 0.347631 0.446433 O\n0.604330 0.652369 0.553567 O\n0.604330 0.847631 0.053567 O\n0.104330 0.152369 0.946433 O\n0.809583 0.362967 0.484710 O\n0.309583 0.637033 0.515290 O\n0.309583 0.862967 0.015290 O\n0.809583 0.137033 0.984710 O\n",
"nsites": 168,
"nelements": 7,
"elements": [
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"C",
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"N",
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"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.3789819202968892,
"density_atomic": 0.03760652642172134,
"volume": 4467.309692898519,
"volume_molar": 16.013552255444793,
"formula_full": "H16 Ru8 C64 S24 N8 Cl24 O24",
"formula_reduced": "H2RuC8S3N(ClO)3",
"formula_anonymous": "ABC2D3E3F3G8",
"energy": -950.1031155,
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"formation_energy": null,
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"energy_uncorrected": -913.1271155,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 3.7444701,
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"updated_at": "2021-11-28T01:34:35.006000Z",
"spacegroup": 33
},
{
"id": "mp-1198276",
"created_at": "2022-09-04T14:40:29.823018Z",
"structure_string": "Ag16 Sb48 Pb16 S96\n1.0\n0.026455 0.000000 -13.257310\n0.000000 -17.279359 0.000000\n-19.461453 0.000000 0.041630\nAg Sb Pb S\n16 48 16 96\ndirect\n0.650674 0.313672 0.643943 Ag\n0.849326 0.813672 0.356057 Ag\n0.349326 0.686328 0.356057 Ag\n0.150674 0.186328 0.643943 Ag\n0.165795 0.678039 0.856868 Ag\n0.334205 0.178039 0.143132 Ag\n0.834205 0.321961 0.143132 Ag\n0.665795 0.821961 0.856868 Ag\n0.674598 0.552343 0.644394 Ag\n0.825402 0.052343 0.355606 Ag\n0.325402 0.447657 0.355606 Ag\n0.174598 0.947657 0.644394 Ag\n0.165591 0.432818 0.866921 Ag\n0.334409 0.932818 0.133079 Ag\n0.834409 0.567182 0.133079 Ag\n0.665591 0.067182 0.866921 Ag\n0.153570 0.189828 0.876968 Sb\n0.346430 0.689828 0.123032 Sb\n0.846430 0.810172 0.123032 Sb\n0.653570 0.310172 0.876968 Sb\n0.114128 0.800423 0.044213 Sb\n0.385872 0.300423 0.955787 Sb\n0.885872 0.199577 0.955787 Sb\n0.614128 0.699577 0.044213 Sb\n0.375961 0.316597 0.553925 Sb\n0.124039 0.816597 0.446075 Sb\n0.624039 0.683403 0.446075 Sb\n0.875961 0.183403 0.553925 Sb\n0.874676 0.685422 0.552353 Sb\n0.625324 0.185422 0.447647 Sb\n0.125324 0.314578 0.447647 Sb\n0.374676 0.814578 0.552353 Sb\n0.365562 0.828157 0.941640 Sb\n0.134438 0.328157 0.058360 Sb\n0.634438 0.171843 0.058360 Sb\n0.865562 0.671843 0.941640 Sb\n0.125908 0.689944 0.636501 Sb\n0.374092 0.189944 0.363499 Sb\n0.874092 0.310056 0.363499 Sb\n0.625908 0.810056 0.636501 Sb\n0.622581 0.567112 0.851555 Sb\n0.877419 0.067112 0.148445 Sb\n0.377419 0.432888 0.148445 Sb\n0.122581 0.932888 0.851555 Sb\n0.376385 0.564440 0.939332 Sb\n0.123615 0.064440 0.060668 Sb\n0.623615 0.435560 0.060668 Sb\n0.876385 0.935560 0.939332 Sb\n0.147341 0.433841 0.627153 Sb\n0.352659 0.933841 0.372847 Sb\n0.852659 0.566159 0.372847 Sb\n0.647341 0.066159 0.627153 Sb\n0.868098 0.420808 0.559633 Sb\n0.631902 0.920808 0.440367 Sb\n0.131902 0.579192 0.440367 Sb\n0.368098 0.079192 0.559633 Sb\n0.381248 0.063269 0.954767 Sb\n0.118752 0.563269 0.045233 Sb\n0.618752 0.936731 0.045233 Sb\n0.881248 0.436731 0.954767 Sb\n0.619842 0.447138 0.454627 Sb\n0.880158 0.947138 0.545373 Sb\n0.380158 0.552862 0.545373 Sb\n0.119842 0.052862 0.454627 Sb\n0.927519 0.325126 0.756575 Pb\n0.572481 0.825126 0.243425 Pb\n0.072481 0.674874 0.243425 Pb\n0.427519 0.174874 0.756575 Pb\n0.897458 0.807662 0.750249 Pb\n0.602542 0.307662 0.249751 Pb\n0.102542 0.192338 0.249751 Pb\n0.397458 0.692338 0.750249 Pb\n0.912629 0.567960 0.743843 Pb\n0.587371 0.067960 0.256157 Pb\n0.087371 0.432040 0.256157 Pb\n0.412629 0.932040 0.743843 Pb\n0.412640 0.437420 0.749857 Pb\n0.087360 0.937420 0.250143 Pb\n0.587360 0.562580 0.250143 Pb\n0.912640 0.062580 0.749857 Pb\n0.474345 0.200276 0.600264 S\n0.025655 0.700276 0.399736 S\n0.525655 0.799724 0.399736 S\n0.974345 0.299724 0.600264 S\n0.208125 0.699103 0.983787 S\n0.291875 0.199103 0.016213 S\n0.791875 0.300897 0.016213 S\n0.708125 0.800897 0.983787 S\n0.492682 0.669599 0.893646 S\n0.007318 0.169599 0.106354 S\n0.507318 0.330401 0.106354 S\n0.992682 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0.658788 S\n0.240302 0.821028 0.341212 S\n0.740302 0.678972 0.341212 S\n0.759698 0.178972 0.658788 S\n0.498692 0.462316 0.901990 S\n0.001308 0.962316 0.098010 S\n0.501308 0.537684 0.098010 S\n0.998692 0.037684 0.901990 S\n0.227003 0.909535 0.997241 S\n0.272997 0.409535 0.002759 S\n0.772997 0.090465 0.002759 S\n0.727003 0.590465 0.997241 S\n0.273235 0.540940 0.655838 S\n0.226765 0.040940 0.344162 S\n0.726765 0.459060 0.344162 S\n0.773235 0.959060 0.655838 S\n0.471107 0.942254 0.902417 S\n0.028893 0.442254 0.097583 S\n0.528893 0.057746 0.097583 S\n0.971107 0.557746 0.902417 S\n0.266492 0.076315 0.847814 S\n0.233508 0.576315 0.152186 S\n0.733508 0.923685 0.152186 S\n0.766492 0.423685 0.847814 S\n0.721445 0.543012 0.516619 S\n0.778555 0.043012 0.483381 S\n0.278555 0.456988 0.483381 S\n0.221445 0.956988 0.516619 S\n0.072777 0.444794 0.742552 S\n0.427223 0.944794 0.257448 S\n0.927223 0.555206 0.257448 S\n0.572777 0.055206 0.742552 S\n0.497282 0.411781 0.598911 S\n0.002718 0.911781 0.401089 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"elements": [
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],
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"density": 5.201116939925757,
"density_atomic": 0.03947809797428976,
"volume": 4458.168175037728,
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"formula_full": "Ag16 Sb48 Pb16 S96",
"formula_reduced": "AgSb3PbS6",
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"updated_at": "2021-11-28T01:35:07.855000Z",
"spacegroup": 14
},
{
"id": "mp-1203978",
"created_at": "2022-09-04T14:39:30.848102Z",
"structure_string": "Sb12 Se24 N12 Cl96\n1.0\n7.421857 0.000000 0.000000\n0.000000 15.403432 0.000000\n0.000000 0.000000 38.992101\nSb Se N Cl\n12 24 12 96\ndirect\n0.844381 0.442240 0.738133 Sb\n0.344381 0.557760 0.261867 Sb\n0.344381 0.057760 0.238133 Sb\n0.844381 0.942240 0.761867 Sb\n0.222991 0.982939 0.589861 Sb\n0.722991 0.017061 0.410139 Sb\n0.722991 0.517061 0.089861 Sb\n0.222991 0.482939 0.910139 Sb\n0.346349 0.492479 0.580503 Sb\n0.846349 0.507521 0.419497 Sb\n0.846349 0.007521 0.080503 Sb\n0.346349 0.992479 0.919497 Sb\n0.386230 0.634659 0.695864 Se\n0.886230 0.365341 0.304136 Se\n0.886230 0.865341 0.195864 Se\n0.386230 0.134659 0.804136 Se\n0.264122 0.723917 0.763432 Se\n0.764122 0.276083 0.236568 Se\n0.764122 0.776083 0.263432 Se\n0.264122 0.223917 0.736568 Se\n0.846740 0.674793 0.532460 Se\n0.346740 0.325207 0.467540 Se\n0.346740 0.825207 0.032460 Se\n0.846740 0.174793 0.967540 Se\n0.716150 0.795552 0.593625 Se\n0.216150 0.204448 0.406375 Se\n0.216150 0.704448 0.093625 Se\n0.716150 0.295552 0.906375 Se\n0.694614 0.171956 0.566682 Se\n0.194614 0.828044 0.433318 Se\n0.194614 0.328044 0.066682 Se\n0.694614 0.671956 0.933318 Se\n0.845542 0.307235 0.618803 Se\n0.345542 0.692765 0.381197 Se\n0.345542 0.192765 0.118803 Se\n0.845542 0.807235 0.881197 Se\n0.363797 0.639478 0.739782 N\n0.863797 0.360522 0.260218 N\n0.863797 0.860522 0.239782 N\n0.363797 0.139478 0.760218 N\n0.824212 0.707795 0.574395 N\n0.324212 0.292205 0.425605 N\n0.324212 0.792205 0.074395 N\n0.824212 0.207795 0.925605 N\n0.802061 0.269261 0.578042 N\n0.302061 0.730739 0.421958 N\n0.302061 0.230739 0.078042 N\n0.802061 0.769261 0.921958 N\n0.275805 0.758271 0.677985 Cl\n0.775805 0.241729 0.322015 Cl\n0.775805 0.741729 0.177985 Cl\n0.275805 0.258271 0.822015 Cl\n0.281205 0.669254 0.814050 Cl\n0.781205 0.330746 0.185950 Cl\n0.781205 0.830746 0.314050 Cl\n0.281205 0.169254 0.685950 Cl\n0.714551 0.772066 0.500747 Cl\n0.214551 0.227934 0.499253 Cl\n0.214551 0.727934 0.000747 Cl\n0.714551 0.272066 0.999253 Cl\n0.769661 0.767020 0.646653 Cl\n0.269661 0.232980 0.353347 Cl\n0.269661 0.732980 0.146653 Cl\n0.769661 0.267020 0.853347 Cl\n0.718706 0.180812 0.511816 Cl\n0.218706 0.819188 0.488184 Cl\n0.218706 0.319188 0.011816 Cl\n0.718706 0.680812 0.988184 Cl\n0.743679 0.206245 0.652661 Cl\n0.243679 0.793755 0.347339 Cl\n0.243679 0.293755 0.152661 Cl\n0.743679 0.706245 0.847339 Cl\n0.892433 0.584049 0.713141 Cl\n0.392433 0.415951 0.286859 Cl\n0.392433 0.915951 0.213141 Cl\n0.892433 0.084049 0.786859 Cl\n0.024329 0.380649 0.691103 Cl\n0.524329 0.619351 0.308897 Cl\n0.524329 0.119351 0.191103 Cl\n0.024329 0.880649 0.808897 Cl\n0.791317 0.296805 0.759161 Cl\n0.291317 0.703195 0.240839 Cl\n0.291317 0.203195 0.259161 Cl\n0.791317 0.796805 0.740839 Cl\n0.677896 0.503061 0.784624 Cl\n0.177896 0.496939 0.215376 Cl\n0.177896 0.996939 0.284624 Cl\n0.677896 0.003061 0.715376 Cl\n0.121548 0.451570 0.769427 Cl\n0.621548 0.548430 0.230573 Cl\n0.621548 0.048430 0.269427 Cl\n0.121548 0.951570 0.730573 Cl\n0.572921 0.429587 0.703770 Cl\n0.072921 0.570413 0.296230 Cl\n0.072921 0.070413 0.203770 Cl\n0.572921 0.929587 0.796230 Cl\n0.215233 0.140083 0.592146 Cl\n0.715233 0.859917 0.407854 Cl\n0.715233 0.359917 0.092146 Cl\n0.215233 0.640083 0.907854 Cl\n0.439660 0.992453 0.543529 Cl\n0.939660 0.007547 0.456471 Cl\n0.939660 0.507547 0.043529 Cl\n0.439660 0.492453 0.956471 Cl\n0.236467 0.826261 0.585823 Cl\n0.736467 0.173739 0.414177 Cl\n0.736467 0.673739 0.085823 Cl\n0.236467 0.326261 0.914177 Cl\n0.011825 0.976430 0.635933 Cl\n0.511825 0.023570 0.364067 Cl\n0.511825 0.523570 0.135933 Cl\n0.011825 0.476430 0.864067 Cl\n0.473715 0.980323 0.629387 Cl\n0.973715 0.019677 0.370613 Cl\n0.973715 0.519677 0.129387 Cl\n0.473715 0.480323 0.870613 Cl\n0.978605 0.982539 0.548859 Cl\n0.478605 0.017461 0.451141 Cl\n0.478605 0.517461 0.048859 Cl\n0.978605 0.482539 0.951141 Cl\n0.342502 0.359612 0.613437 Cl\n0.842502 0.640388 0.386563 Cl\n0.842502 0.140388 0.113437 Cl\n0.342502 0.859612 0.886563 Cl\n0.153450 0.561921 0.621878 Cl\n0.653450 0.438079 0.378122 Cl\n0.653450 0.938079 0.121878 Cl\n0.153450 0.061921 0.878122 Cl\n0.356010 0.623472 0.546337 Cl\n0.856010 0.376528 0.453663 Cl\n0.856010 0.876528 0.046337 Cl\n0.356010 0.123472 0.953663 Cl\n0.540485 0.422973 0.538749 Cl\n0.040485 0.577027 0.461251 Cl\n0.040485 0.077027 0.038749 Cl\n0.540485 0.922973 0.961251 Cl\n0.607953 0.539349 0.612092 Cl\n0.107953 0.460651 0.387908 Cl\n0.107953 0.960651 0.112092 Cl\n0.607953 0.039349 0.887908 Cl\n0.082044 0.446628 0.549611 Cl\n0.582044 0.553372 0.450389 Cl\n0.582044 0.053372 0.049611 Cl\n0.082044 0.946628 0.950389 Cl\n",
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},
{
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"nsites": 304,
"nelements": 4,
"elements": [
"Zn",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P-Zn",
"density": 6.895494938380161,
"density_atomic": 0.06829455890640258,
"volume": 4451.3062953760455,
"volume_molar": 8.81789245941733,
"formula_full": "Zn16 Bi64 P32 O192",
"formula_reduced": "ZnBi4(PO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -2046.25446257,
"energy_per_atom": -6.731100205822369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1914.35046257,
"band_gap": 3.1599,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.032000Z",
"spacegroup": 15
},
{
"id": "mp-1197377",
"created_at": "2022-09-04T14:43:00.664418Z",
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{
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{
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