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{
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"structure_string": "Hf2 Mg12 Ti2\n1.0\n5.071710 0.000000 0.000000\n0.000000 6.226092 0.000000\n0.000000 0.000000 11.062776\nHf Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.166208 Hf\n0.500000 0.000000 0.666208 Hf\n0.500000 0.251372 0.417813 Mg\n0.500000 0.748628 0.417813 Mg\n0.000000 0.753088 0.087685 Mg\n0.000000 0.246912 0.087685 Mg\n0.000000 0.000000 0.327147 Mg\n0.000000 0.500000 0.329356 Mg\n0.500000 0.751372 0.917813 Mg\n0.500000 0.248628 0.917813 Mg\n0.000000 0.253088 0.587685 Mg\n0.000000 0.746912 0.587685 Mg\n0.000000 0.500000 0.827147 Mg\n0.000000 0.000000 0.829356 Mg\n0.500000 0.000000 0.166290 Ti\n0.500000 0.500000 0.666290 Ti\n",
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{
"id": "mp-773076",
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"structure_string": "Li8 Co16 O32\n1.0\n8.056096 0.000000 0.000000\n0.000000 8.056096 0.000000\n0.000000 0.000000 8.056096\nLi Co O\n8 16 32\ndirect\n0.002665 0.002665 0.002665 Li\n0.247335 0.247335 0.247335 Li\n0.252665 0.752665 0.747335 Li\n0.497335 0.997335 0.502665 Li\n0.502665 0.497335 0.997335 Li\n0.747335 0.252665 0.752665 Li\n0.752665 0.747335 0.252665 Li\n0.997335 0.502665 0.497335 Li\n0.122418 0.127582 0.625000 Co\n0.125000 0.377582 0.872418 Co\n0.125000 0.875000 0.375000 Co\n0.127582 0.625000 0.122418 Co\n0.372418 0.375000 0.622418 Co\n0.375000 0.125000 0.875000 Co\n0.375000 0.622418 0.372418 Co\n0.377582 0.872418 0.125000 Co\n0.622418 0.372418 0.375000 Co\n0.625000 0.122418 0.127582 Co\n0.625000 0.625000 0.625000 Co\n0.627582 0.875000 0.877582 Co\n0.872418 0.125000 0.377582 Co\n0.875000 0.375000 0.125000 Co\n0.875000 0.877582 0.627582 Co\n0.877582 0.627582 0.875000 Co\n0.107977 0.111014 0.389562 O\n0.110438 0.892023 0.611014 O\n0.113301 0.613301 0.886699 O\n0.138986 0.142023 0.860438 O\n0.111014 0.389562 0.107977 O\n0.136699 0.363301 0.636699 O\n0.139562 0.638986 0.357977 O\n0.142023 0.860438 0.138986 O\n0.357977 0.139562 0.638986 O\n0.360438 0.361014 0.857977 O\n0.363301 0.636699 0.136699 O\n0.388986 0.610438 0.607977 O\n0.361014 0.857977 0.360438 O\n0.386699 0.386699 0.386699 O\n0.389562 0.107977 0.111014 O\n0.392023 0.888986 0.889562 O\n0.607977 0.388986 0.610438 O\n0.610438 0.607977 0.388986 O\n0.613301 0.886699 0.113301 O\n0.638986 0.357977 0.139562 O\n0.611014 0.110438 0.892023 O\n0.636699 0.136699 0.363301 O\n0.639562 0.861014 0.642023 O\n0.642023 0.639562 0.861014 O\n0.857977 0.360438 0.361014 O\n0.860438 0.138986 0.142023 O\n0.863301 0.863301 0.863301 O\n0.888986 0.889562 0.392023 O\n0.861014 0.642023 0.639562 O\n0.886699 0.113301 0.613301 O\n0.889562 0.392023 0.888986 O\n0.892023 0.611014 0.110438 O\n",
"nsites": 56,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-O",
"density": 4.7970987011474,
"density_atomic": 0.1071060809332122,
"volume": 522.8461307899012,
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"formula_full": "Li8 Co16 O32",
"formula_reduced": "Li(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -371.13741776,
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"updated_at": "2021-11-28T01:37:45.801000Z",
"spacegroup": 212
},
{
"id": "mp-11713",
"created_at": "2022-09-04T14:46:53.617297Z",
"structure_string": "Si5 C5\n1.0\n12.686067 -1.547382 0.000000\n12.686067 1.547382 0.000000\n12.497325 0.000000 2.673491\nSi C\n5 5\ndirect\n0.916658 0.916658 0.916658 Si\n0.650009 0.650009 0.650009 Si\n0.450045 0.450045 0.450045 Si\n0.183405 0.183405 0.183405 Si\n0.050042 0.050042 0.050042 Si\n0.866645 0.866645 0.866645 C\n0.599852 0.599852 0.599852 C\n0.399896 0.399896 0.399896 C\n0.133401 0.133401 0.133401 C\n0.000048 0.000048 0.000048 C\n",
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"formula_full": "Si5 C5",
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"formula_anonymous": "AB",
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},
{
"id": "mp-865436",
"created_at": "2022-09-04T14:47:18.102863Z",
"structure_string": "Gd2 Ir1 Rh1\n1.0\n0.000000 3.455283 3.455283\n3.455283 0.000000 3.455283\n3.455283 3.455283 0.000000\nGd Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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],
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"formula_full": "Gd2 Ir1 Rh1",
"formula_reduced": "Gd2IrRh",
"formula_anonymous": "ABC2",
"energy": -47.51664597,
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"spacegroup": 225
},
{
"id": "mp-720379",
"created_at": "2022-09-04T14:46:53.598527Z",
"structure_string": "K6 Na2 P8 H8 O28\n1.0\n3.678874 8.687426 0.000000\n-3.678874 8.687426 0.000000\n0.000000 1.947068 11.185734\nK Na P H O\n6 2 8 8 28\ndirect\n0.447762 0.832170 0.511569 K\n0.167830 0.552238 0.988431 K\n0.552238 0.167830 0.488431 K\n0.832170 0.447762 0.011569 K\n0.862368 0.137632 0.750000 K\n0.137632 0.862368 0.250000 K\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.174875 0.219633 0.244333 P\n0.780367 0.825125 0.255667 P\n0.825125 0.780367 0.755667 P\n0.219633 0.174875 0.744333 P\n0.818230 0.322363 0.396873 P\n0.677637 0.181770 0.103127 P\n0.181770 0.677637 0.603127 P\n0.322363 0.818230 0.896873 P\n0.123338 0.476689 0.268280 H\n0.523311 0.876662 0.231720 H\n0.876662 0.523311 0.731720 H\n0.476689 0.123338 0.768280 H\n0.609507 0.512359 0.258661 H\n0.487641 0.390493 0.241339 H\n0.390493 0.487641 0.741339 H\n0.512359 0.609507 0.758661 H\n0.185953 0.259584 0.111196 O\n0.740416 0.814047 0.388804 O\n0.814047 0.740416 0.888804 O\n0.259584 0.185953 0.611196 O\n0.196929 0.338588 0.313088 O\n0.661412 0.803071 0.186912 O\n0.803071 0.661412 0.686912 O\n0.338588 0.196929 0.813088 O\n0.315227 0.005573 0.294260 O\n0.994427 0.684773 0.205740 O\n0.684773 0.994427 0.705740 O\n0.005573 0.315227 0.794260 O\n0.949929 0.318140 0.280499 O\n0.681860 0.050071 0.219501 O\n0.050071 0.681860 0.719501 O\n0.318140 0.949929 0.780499 O\n0.827315 0.389727 0.504060 O\n0.610273 0.172685 0.995940 O\n0.172685 0.610273 0.495940 O\n0.389727 0.827315 0.004060 O\n0.598431 0.510589 0.345413 O\n0.489411 0.401569 0.154587 O\n0.401569 0.489411 0.654587 O\n0.510589 0.598431 0.845413 O\n0.855447 0.139447 0.402567 O\n0.860553 0.144553 0.097433 O\n0.144553 0.860553 0.597433 O\n0.139447 0.855447 0.902567 O\n",
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"density": 2.2862457053174126,
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"formula_full": "K6 Na2 P8 H8 O28",
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{
"id": "mp-651406",
"created_at": "2022-09-04T14:46:53.609035Z",
"structure_string": "Mn8 In8 Fe8 C72 O72\n1.0\n12.461670 0.015440 -5.013496\n-2.021167 12.299280 -5.032689\n0.006315 -0.020589 17.920974\nMn In Fe C O\n8 8 8 72 72\ndirect\n0.839077 0.184521 0.062983 Mn\n0.879024 0.338876 0.562096 Mn\n0.122895 0.662641 0.437719 Mn\n0.224462 0.378409 0.062000 Mn\n0.316250 0.275072 0.436748 Mn\n0.161158 0.815367 0.937046 Mn\n0.773664 0.620676 0.936481 Mn\n0.682609 0.725669 0.562246 Mn\n0.265639 0.082927 0.438329 In\n0.738699 0.917928 0.564035 In\n0.824778 0.147296 0.562628 In\n0.353308 0.762394 0.937026 In\n0.646501 0.237336 0.062020 In\n0.416827 0.325719 0.062695 In\n0.583064 0.672710 0.938038 In\n0.174596 0.854685 0.437585 In\n0.398509 0.647438 0.797613 Fe\n0.149791 0.897860 0.296823 Fe\n0.289704 0.039248 0.578810 Fe\n0.462637 0.211278 0.921378 Fe\n0.601199 0.351568 0.202412 Fe\n0.711180 0.961623 0.422373 Fe\n0.538122 0.788842 0.077593 Fe\n0.852528 0.102802 0.703734 Fe\n0.895276 0.322687 0.151038 C\n0.716789 0.134122 0.680187 C\n0.787982 0.570474 0.023159 C\n0.526157 0.343351 0.945743 C\n0.744976 0.670889 0.848490 C\n0.078971 0.764770 0.220093 C\n0.692673 0.486737 0.850950 C\n0.265818 0.639841 0.719898 C\n0.177465 0.245487 0.349818 C\n0.734514 0.358345 0.278667 C\n0.929033 0.265321 0.475608 C\n0.288283 0.982103 0.654098 C\n0.650413 0.593660 0.560284 C\n0.632289 0.804782 0.647443 C\n0.421743 0.102120 0.943629 C\n0.262493 0.326051 0.523008 C\n0.091830 0.532878 0.439821 C\n0.013595 0.344590 0.647336 C\n0.601932 0.023972 0.445350 C\n0.070386 0.734563 0.522835 C\n0.157958 0.865497 0.852674 C\n0.285774 0.866499 0.321803 C\n0.546724 0.712582 0.475358 C\n0.102878 0.677878 0.847673 C\n0.545775 0.216200 0.179162 C\n0.262888 0.697070 0.523679 C\n0.578566 0.897774 0.054886 C\n0.739017 0.303919 0.476916 C\n0.368576 0.536082 0.822516 C\n0.212194 0.430967 0.977184 C\n0.921922 0.236462 0.779437 C\n0.819783 0.756008 0.651173 C\n0.520629 0.134753 0.846376 C\n0.453013 0.783087 0.820761 C\n0.714879 0.019102 0.347838 C\n0.253518 0.328640 0.150036 C\n0.987901 0.657328 0.353021 C\n0.825192 0.761652 0.020575 C\n0.174604 0.237759 0.977200 C\n0.805811 0.241046 0.978571 C\n0.964193 0.047273 0.679432 C\n0.969764 0.151635 0.062289 C\n0.143163 0.955757 0.220838 C\n0.910378 0.469008 0.560458 C\n0.031380 0.849096 0.939499 C\n0.766899 0.047808 0.977018 C\n0.172444 0.604301 0.348847 C\n0.633905 0.463669 0.179243 C\n0.842235 0.134920 0.147640 C\n0.330227 0.214432 0.847616 C\n0.860433 0.046766 0.781114 C\n0.398586 0.975412 0.556034 C\n0.738995 0.673058 0.477738 C\n0.842761 0.921379 0.446583 C\n0.475495 0.657568 0.055843 C\n0.157110 0.077622 0.556061 C\n0.347919 0.406470 0.437306 C\n0.092546 0.409765 0.059752 C\n0.544473 0.421265 0.279296 C\n0.828477 0.396336 0.650068 C\n0.364221 0.193847 0.350552 C\n0.481757 0.866792 0.153113 C\n0.904821 0.588508 0.937546 C\n0.037653 0.953837 0.319902 C\n0.305025 0.511636 0.148701 C\n0.670631 0.786486 0.151378 C\n0.452989 0.289111 0.522575 C\n0.233981 0.951625 0.023231 C\n0.195790 0.760115 0.022211 C\n0.635088 0.828720 0.348294 C\n0.454905 0.577661 0.720646 C\n0.365549 0.172597 0.651521 C\n0.948755 0.870635 0.942432 O\n0.611826 0.972497 0.047382 O\n0.566904 0.427395 0.956209 O\n0.933170 0.408696 0.206766 O\n0.372530 0.843487 0.332924 O\n0.859425 0.849873 0.073801 O\n0.179813 0.632797 0.667083 O\n0.725892 0.960687 0.925095 O\n0.512200 0.130475 0.170135 O\n0.007006 0.427517 0.057363 O\n0.393560 0.144215 0.296311 O\n0.435838 0.574480 0.047802 O\n0.903081 0.652239 0.300347 O\n0.539307 0.301788 0.576084 O\n0.527424 0.063911 0.454910 O\n0.272611 0.301429 0.207559 O\n0.353732 0.595107 0.203180 O\n0.033408 0.678415 0.167812 O\n0.962107 0.223862 0.422151 O\n0.243397 0.216562 0.800853 O\n0.091484 0.228965 0.294456 O\n0.926411 0.890158 0.456502 O\n0.486003 0.869081 0.829869 O\n0.142688 0.148784 0.924893 O\n0.928092 0.552081 0.558073 O\n0.274402 0.038742 0.075448 O\n0.651335 0.281044 0.422432 O\n0.064608 0.592577 0.790977 O\n0.487554 0.533293 0.666966 O\n0.460439 0.701305 0.422268 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O\n0.868345 0.012725 0.833667 O\n0.218157 0.728438 0.077645 O\n0.558672 0.086248 0.797664 O\n0.346688 0.459460 0.832818 O\n0.659277 0.540463 0.170674 O\n0.509681 0.465409 0.331566 O\n0.135171 0.992890 0.170060 O\n0.040828 0.013850 0.669827 O\n0.445356 0.917743 0.202250 O\n",
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"elements": [
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"formula_full": "Mn8 In8 Fe8 C72 O72",
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"spacegroup": 2
},
{
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{
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{
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{
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{
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"structure_string": "Ba4 H8 S16 O24\n1.0\n9.784105 0.000000 0.000000\n0.000000 5.791780 0.000000\n0.000000 1.757136 18.358431\nBa H S O\n4 8 16 24\ndirect\n0.409303 0.743003 0.139244 Ba\n0.590697 0.256997 0.860756 Ba\n0.909303 0.256997 0.360756 Ba\n0.090697 0.743003 0.639244 Ba\n0.627481 0.482775 0.339623 H\n0.372519 0.517225 0.660377 H\n0.127481 0.517225 0.160377 H\n0.872519 0.482775 0.839623 H\n0.555715 0.249340 0.128677 H\n0.444285 0.750660 0.871323 H\n0.055715 0.750660 0.371323 H\n0.944285 0.249340 0.628677 H\n0.898788 0.682669 0.053863 S\n0.101212 0.317331 0.946137 S\n0.398788 0.317331 0.446137 S\n0.601212 0.682669 0.553863 S\n0.799305 0.801533 0.218703 S\n0.200695 0.198467 0.781297 S\n0.299305 0.198467 0.281297 S\n0.700695 0.801533 0.718703 S\n0.898466 0.940203 0.118943 S\n0.101534 0.059797 0.881057 S\n0.398466 0.059797 0.381057 S\n0.601534 0.940203 0.618943 S\n0.790626 0.723189 0.491610 S\n0.209374 0.276811 0.508390 S\n0.290626 0.276811 0.008390 S\n0.709374 0.723189 0.991610 S\n0.765041 0.880771 0.425501 O\n0.234959 0.119229 0.574499 O\n0.265041 0.119229 0.074499 O\n0.734959 0.880771 0.925501 O\n0.799937 0.014291 0.256372 O\n0.200063 0.985709 0.743628 O\n0.299937 0.985709 0.243628 O\n0.700063 0.014291 0.756372 O\n0.885492 0.615264 0.253909 O\n0.114508 0.384736 0.746091 O\n0.385492 0.384736 0.246091 O\n0.614508 0.615264 0.753909 O\n0.815383 0.482596 0.475671 O\n0.184617 0.517404 0.524329 O\n0.315383 0.517404 0.024329 O\n0.684617 0.482596 0.975671 O\n0.662490 0.720218 0.201001 O\n0.337510 0.279782 0.798999 O\n0.162490 0.279782 0.298999 O\n0.837510 0.720218 0.701001 O\n0.607620 0.816180 0.039394 O\n0.392380 0.183820 0.960606 O\n0.107620 0.183820 0.460606 O\n0.892380 0.816180 0.539394 O\n",
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{
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"created_at": "2022-09-04T14:46:53.702700Z",
"structure_string": "K5 Na1 Ce2 S6 O24\n1.0\n8.270965 4.672351 0.000000\n-8.270965 4.672351 0.000000\n0.000000 2.817122 7.337509\nK Na Ce S O\n5 1 2 6 24\ndirect\n0.931347 0.621031 0.120094 K\n0.068653 0.378969 0.879906 K\n0.378969 0.068653 0.879906 K\n0.500000 0.500000 0.500000 K\n0.621031 0.931347 0.120094 K\n0.500000 0.500000 0.000000 Na\n0.143377 0.856623 0.500000 Ce\n0.856623 0.143377 0.500000 Ce\n0.095353 0.095353 0.196591 S\n0.792130 0.461176 0.682220 S\n0.904647 0.904647 0.803409 S\n0.538824 0.207870 0.317780 S\n0.207870 0.538824 0.317780 S\n0.461176 0.792130 0.682220 S\n0.582857 0.380646 0.222212 O\n0.074763 0.925534 0.210891 O\n0.221312 0.704102 0.311905 O\n0.417143 0.619354 0.777788 O\n0.438150 0.075536 0.230478 O\n0.778688 0.295898 0.688095 O\n0.143033 0.424699 0.509858 O\n0.771977 0.771977 0.975206 O\n0.924464 0.561850 0.769522 O\n0.704102 0.221312 0.311905 O\n0.295898 0.778688 0.688095 O\n0.857782 0.857782 0.639060 O\n0.075536 0.438150 0.230478 O\n0.142218 0.142218 0.360940 O\n0.925534 0.074763 0.210891 O\n0.575301 0.856967 0.490142 O\n0.619354 0.417143 0.777788 O\n0.228023 0.228023 0.024794 O\n0.424699 0.143033 0.509858 O\n0.380646 0.582857 0.222212 O\n0.856967 0.575301 0.490142 O\n0.561850 0.924464 0.769522 O\n0.074466 0.925237 0.789109 O\n0.925237 0.074466 0.789109 O\n",
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}