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{
"id": "mp-850006",
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"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.821561 -8.351188 0.000000\n4.821561 8.351188 0.000000\n0.000000 0.000000 22.667054\nLi Ni P O\n24 24 24 96\ndirect\n0.101260 0.817399 0.277879 Li\n0.091749 0.758973 0.919471 Li\n0.130151 0.759406 0.596081 Li\n0.307634 0.665165 0.754115 Li\n0.334835 0.642469 0.087449 Li\n0.357531 0.692366 0.420782 Li\n0.182601 0.283861 0.611212 Li\n0.240594 0.370745 0.929414 Li\n0.241027 0.332776 0.252805 Li\n0.629255 0.869849 0.262748 Li\n0.667224 0.908251 0.586138 Li\n0.283861 0.101260 0.444545 Li\n0.716139 0.898740 0.944545 Li\n0.332776 0.091749 0.086138 Li\n0.370745 0.130151 0.762748 Li\n0.758973 0.667224 0.752805 Li\n0.759406 0.629255 0.429414 Li\n0.817399 0.716139 0.111212 Li\n0.642469 0.307634 0.920782 Li\n0.665165 0.357531 0.587449 Li\n0.692366 0.334835 0.254115 Li\n0.869849 0.240594 0.096081 Li\n0.908251 0.241027 0.419471 Li\n0.898740 0.182601 0.777879 Li\n0.992745 0.023186 0.713605 Ni\n0.021365 0.565932 0.045489 Ni\n0.051029 0.462776 0.192433 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0.013493 O\n0.267921 0.542613 0.237005 O\n0.330919 0.585788 0.346826 O\n0.202998 0.462851 0.794197 O\n0.414212 0.745131 0.680159 O\n0.415113 0.827561 0.278478 O\n0.488003 0.854826 0.799581 O\n0.305870 0.428031 0.074654 O\n0.353569 0.479746 0.634543 O\n0.366822 0.511997 0.466247 O\n0.209557 0.246451 0.523982 O\n0.412448 0.584887 0.945145 O\n0.457387 0.725307 0.570339 O\n0.520254 0.873823 0.967876 O\n0.571969 0.877840 0.407987 O\n0.154824 0.127464 0.097185 O\n0.205467 0.255875 0.413715 O\n0.320846 0.332669 0.174905 O\n0.161361 0.078581 0.640699 O\n0.344224 0.358340 0.858784 O\n0.537149 0.740148 0.127530 O\n0.300902 0.243725 0.974665 O\n0.641660 0.985884 0.192118 O\n0.338229 0.313214 0.748556 O\n0.383603 0.314947 0.306432 O\n0.667331 0.988177 0.508238 O\n0.753549 0.963106 0.857316 O\n0.255875 0.050408 0.247048 O\n0.744125 0.949592 0.747048 O\n0.246451 0.036894 0.357316 O\n0.332669 0.011823 0.008238 O\n0.616397 0.685053 0.806432 O\n0.661771 0.686786 0.248556 O\n0.358340 0.014116 0.692118 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O\n0.877840 0.305870 0.241321 O\n0.873823 0.353569 0.801209 O\n0.756275 0.057177 0.307999 O\n0.985884 0.344224 0.025451 O\n0.963106 0.209557 0.690649 O\n0.872536 0.027360 0.430519 O\n0.988177 0.320846 0.341571 O\n0.921419 0.082780 0.974032 O\n0.949592 0.205467 0.580381 O\n",
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"elements": [
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"P",
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"density_atomic": 0.09203399636371562,
"volume": 1825.4124197331278,
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"formula_full": "Li24 Ni24 P24 O96",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -1167.93214716,
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"updated_at": "2021-11-28T01:39:12.357000Z",
"spacegroup": 169
},
{
"id": "mp-867049",
"created_at": "2022-09-04T14:41:53.847395Z",
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"elements": [
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"density": 6.3294622454457,
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"volume": 2015.1986291629116,
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"formula_full": "Ti26 Si62 Ni80",
"formula_reduced": "Ti13Si31Ni40",
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"energy": -1121.69496589,
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"updated_at": "2021-11-28T01:35:34.369000Z",
"spacegroup": 191
},
{
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"created_at": "2022-09-04T14:46:53.229775Z",
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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",
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"elements": [
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],
"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",
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"energy": -950.1031155,
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"band_gap": 0.0,
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"total_magnetization": 3.7444701,
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"updated_at": "2021-11-28T01:34:35.006000Z",
"spacegroup": 33
},
{
"id": "mp-645044",
"created_at": "2022-09-04T14:46:28.104415Z",
"structure_string": "Mn8 Hg16 C48 S48 N48\n1.0\n11.505990 0.000000 -2.159024\n0.000000 14.386880 0.000000\n0.017556 0.000000 20.916995\nMn Hg C S N\n8 16 48 48 48\ndirect\n0.952705 0.222926 0.488532 Mn\n0.047295 0.777074 0.511468 Mn\n0.952705 0.277074 0.988532 Mn\n0.047295 0.722926 0.011468 Mn\n0.663527 0.761614 0.317410 Mn\n0.663527 0.738386 0.817410 Mn\n0.336473 0.238386 0.682590 Mn\n0.336473 0.261614 0.182590 Mn\n0.341473 0.044745 0.937968 Hg\n0.156158 0.636620 0.271900 Hg\n0.826373 0.408706 0.228027 Hg\n0.568544 0.616365 0.058142 Hg\n0.843842 0.363380 0.728100 Hg\n0.173627 0.908706 0.271973 Hg\n0.843842 0.136620 0.228100 Hg\n0.156158 0.863380 0.771900 Hg\n0.341473 0.455255 0.437968 Hg\n0.431456 0.116365 0.441858 Hg\n0.826373 0.091294 0.728027 Hg\n0.568544 0.883635 0.558142 Hg\n0.431456 0.383635 0.941858 Hg\n0.658527 0.544745 0.562032 Hg\n0.173627 0.591294 0.771973 Hg\n0.658527 0.955255 0.062032 Hg\n0.440145 0.689119 0.508085 C\n0.896023 0.766301 0.265959 C\n0.952276 0.113599 0.100984 C\n0.945348 0.070589 0.605554 C\n0.606355 0.899972 0.717958 C\n0.814925 0.742217 0.068139 C\n0.952276 0.386401 0.600984 C\n0.803396 0.143012 0.874514 C\n0.814925 0.757783 0.568139 C\n0.597652 0.912191 0.208487 C\n0.103977 0.266301 0.234041 C\n0.896023 0.733699 0.765959 C\n0.693196 0.594198 0.929408 C\n0.306804 0.405802 0.070592 C\n0.259008 0.115911 0.072136 C\n0.393645 0.100028 0.282042 C\n0.440145 0.810881 0.008085 C\n0.306804 0.094198 0.570592 C\n0.559855 0.310881 0.491915 C\n0.103977 0.233699 0.734041 C\n0.393645 0.399972 0.782042 C\n0.945348 0.429411 0.105554 C\n0.402348 0.412191 0.291513 C\n0.693196 0.905802 0.429408 C\n0.803396 0.356988 0.374514 C\n0.606355 0.600028 0.217958 C\n0.803560 0.106320 0.371350 C\n0.054652 0.570589 0.894446 C\n0.054652 0.929411 0.394446 C\n0.803560 0.393680 0.871350 C\n0.740992 0.884089 0.927864 C\n0.185075 0.257783 0.931861 C\n0.047724 0.886401 0.899016 C\n0.408684 0.761869 0.341545 C\n0.559855 0.189119 0.991915 C\n0.408684 0.738131 0.841545 C\n0.259008 0.384089 0.572136 C\n0.740992 0.615911 0.427864 C\n0.196440 0.606320 0.128650 C\n0.196604 0.856988 0.125486 C\n0.591316 0.238131 0.658455 C\n0.185075 0.242217 0.431861 C\n0.047724 0.613599 0.399016 C\n0.597652 0.587809 0.708487 C\n0.196604 0.643012 0.625486 C\n0.196440 0.893680 0.628650 C\n0.402348 0.087809 0.791513 C\n0.591316 0.261869 0.158455 C\n0.275965 0.765876 0.357902 S\n0.715837 0.761982 0.111469 S\n0.275965 0.734124 0.857902 S\n0.934727 0.991035 0.660987 S\n0.617817 0.284759 0.969427 S\n0.065273 0.491035 0.839013 S\n0.289044 0.591626 0.683456 S\n0.710956 0.408374 0.316544 S\n0.996583 0.731189 0.720247 S\n0.560456 0.503154 0.655184 S\n0.050566 0.532683 0.343646 S\n0.695277 0.524462 0.992054 S\n0.574210 0.514534 0.165572 S\n0.288302 0.588003 0.196533 S\n0.996583 0.768811 0.220247 S\n0.065273 0.008965 0.339013 S\n0.560456 0.996846 0.155184 S\n0.304723 0.024462 0.507946 S\n0.207681 0.037089 0.016913 S\n0.949434 0.467317 0.656354 S\n0.574210 0.985466 0.665572 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N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
"nsites": 168,
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"elements": [
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"Hg",
"C",
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"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 3.086508883365212,
"density_atomic": 0.04851220144125684,
"volume": 3463.0463060603483,
"volume_molar": 12.413662091365154,
"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
"formula_anonymous": "AB2C6D6E6",
"energy": -1127.08149261,
"energy_per_atom": -6.708818408392856,
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"formation_energy": null,
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"energy_uncorrected": -1085.60949261,
"band_gap": 0.0012,
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"total_magnetization": 15.99411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-729188",
"created_at": "2022-09-04T14:46:59.946688Z",
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},
{
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},
{
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"updated_at": "2021-11-28T01:35:34.259000Z",
"spacegroup": 173
},
{
"id": "mp-765026",
"created_at": "2022-09-04T14:41:25.474496Z",
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"formula_full": "Li24 Co24 Si24 O96",
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"updated_at": "2021-11-28T01:35:17.248000Z",
"spacegroup": 169
}
]
}