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{
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{
"id": "mp-1232233",
"created_at": "2022-09-04T14:40:59.492365Z",
"structure_string": "Gd16 Mg8 S32\n1.0\n12.817952 0.000000 0.000000\n0.000000 7.709150 0.000000\n0.000000 0.000000 12.931594\nGd Mg S\n16 8 32\ndirect\n0.108617 0.886126 0.685263 Gd\n0.891383 0.113874 0.185263 Gd\n0.391383 0.886126 0.185263 Gd\n0.608617 0.113874 0.685263 Gd\n0.126388 0.384548 0.325960 Gd\n0.873612 0.615452 0.825960 Gd\n0.373612 0.384548 0.825960 Gd\n0.626388 0.615452 0.325960 Gd\n0.134912 0.631636 0.993440 Gd\n0.865088 0.368364 0.493440 Gd\n0.365088 0.631636 0.493440 Gd\n0.634912 0.368364 0.993440 Gd\n0.135456 0.130674 0.992669 Gd\n0.864544 0.869326 0.492669 Gd\n0.364544 0.130674 0.492669 Gd\n0.635456 0.869326 0.992669 Gd\n0.111549 0.384303 0.692401 Mg\n0.888451 0.615697 0.192401 Mg\n0.388451 0.384303 0.192401 Mg\n0.611549 0.615697 0.692401 Mg\n0.125718 0.880269 0.321128 Mg\n0.874282 0.119731 0.821128 Mg\n0.374282 0.880269 0.821128 Mg\n0.625718 0.119731 0.321128 Mg\n0.011314 0.880217 0.878319 S\n0.988686 0.119783 0.378319 S\n0.488686 0.880217 0.378319 S\n0.511314 0.119783 0.878319 S\n0.028738 0.381696 0.130745 S\n0.971262 0.618304 0.630745 S\n0.471262 0.381696 0.630745 S\n0.528738 0.618304 0.130745 S\n0.024352 0.375333 0.869270 S\n0.975648 0.624667 0.369270 S\n0.475648 0.375333 0.369270 S\n0.524352 0.624667 0.869270 S\n0.046229 0.876303 0.138515 S\n0.953771 0.123697 0.638515 S\n0.453771 0.876303 0.638515 S\n0.546229 0.123697 0.138515 S\n0.210052 0.881914 0.499428 S\n0.789948 0.118086 0.999428 S\n0.289948 0.881914 0.999428 S\n0.710052 0.118086 0.499428 S\n0.211262 0.381744 0.520567 S\n0.788738 0.618256 0.020567 S\n0.288738 0.381744 0.020567 S\n0.711262 0.618256 0.520567 S\n0.232067 0.136388 0.772822 S\n0.767933 0.863612 0.272822 S\n0.267933 0.136388 0.272822 S\n0.732067 0.863612 0.772822 S\n0.234892 0.637929 0.776473 S\n0.765108 0.362071 0.276473 S\n0.265108 0.637929 0.276473 S\n0.734892 0.362071 0.776473 S\n",
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"elements": [
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"volume": 1277.8421164945134,
"volume_molar": 13.741687668904069,
"formula_full": "Gd16 Mg8 S32",
"formula_reduced": "Gd2MgS4",
"formula_anonymous": "AB2C4",
"energy": -490.90024085,
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"updated_at": "2021-11-28T01:34:59.689000Z",
"spacegroup": 29
},
{
"id": "mp-725121",
"created_at": "2022-09-04T14:47:19.841763Z",
"structure_string": "K6 Li2 Mn8 Mo12 O48\n1.0\n7.975615 -7.401076 0.000000\n7.975615 7.401076 0.000000\n1.107689 0.000000 10.824019\nK Li Mn Mo O\n6 2 8 12 48\ndirect\n0.698820 0.200678 0.434910 K\n0.700678 0.198820 0.934910 K\n0.200678 0.434910 0.698820 K\n0.434910 0.698820 0.200678 K\n0.934910 0.700678 0.198820 K\n0.198820 0.934910 0.700678 K\n0.249139 0.249139 0.249139 Li\n0.749139 0.749139 0.749139 Li\n0.003118 0.003118 0.003118 Mn\n0.462918 0.035176 0.250072 Mn\n0.035176 0.250072 0.462918 Mn\n0.250072 0.462918 0.035176 Mn\n0.503118 0.503118 0.503118 Mn\n0.750072 0.535176 0.962918 Mn\n0.962918 0.750072 0.535176 Mn\n0.535176 0.962918 0.750072 Mn\n0.851137 0.037982 0.687509 Mo\n0.312433 0.149355 0.959996 Mo\n0.351137 0.187509 0.537982 Mo\n0.959996 0.312433 0.149355 Mo\n0.537982 0.351137 0.187509 Mo\n0.812433 0.459996 0.649355 Mo\n0.187509 0.537982 0.351137 Mo\n0.459996 0.649355 0.812433 Mo\n0.037982 0.687509 0.851137 Mo\n0.649355 0.812433 0.459996 Mo\n0.687509 0.851137 0.037982 Mo\n0.149355 0.959996 0.312433 Mo\n0.415895 0.050512 0.618443 O\n0.330559 0.124113 0.123584 O\n0.124113 0.123584 0.330559 O\n0.177258 0.077037 0.922522 O\n0.450619 0.084495 0.881567 O\n0.688381 0.086339 0.696165 O\n0.919905 0.073954 0.824666 O\n0.379700 0.170568 0.374720 O\n0.915895 0.118443 0.550512 O\n0.586339 0.188381 0.196165 O\n0.188381 0.196165 0.586339 O\n0.922522 0.177258 0.077037 O\n0.123584 0.330559 0.124113 O\n0.419905 0.324666 0.573954 O\n0.913939 0.301553 0.312562 O\n0.301553 0.312562 0.913939 O\n0.170568 0.374720 0.379700 O\n0.374720 0.379700 0.170568 O\n0.618443 0.415895 0.050512 O\n0.573954 0.419905 0.324666 O\n0.950619 0.381567 0.584495 O\n0.677258 0.422522 0.577037 O\n0.881567 0.450619 0.084495 O\n0.801553 0.413939 0.812562 O\n0.196165 0.586339 0.188381 O\n0.118443 0.550512 0.915895 O\n0.324666 0.573954 0.419905 O\n0.050512 0.618443 0.415895 O\n0.422522 0.577037 0.677258 O\n0.381567 0.584495 0.950619 O\n0.623584 0.624113 0.830559 O\n0.830559 0.623584 0.624113 O\n0.696165 0.688381 0.086339 O\n0.086339 0.696165 0.688381 O\n0.577037 0.677258 0.422522 O\n0.874720 0.670568 0.879700 O\n0.073954 0.824666 0.919905 O\n0.812562 0.801553 0.413939 O\n0.413939 0.812562 0.801553 O\n0.084495 0.881567 0.450619 O\n0.624113 0.830559 0.623584 O\n0.077037 0.922522 0.177258 O\n0.312562 0.913939 0.301553 O\n0.550512 0.915895 0.118443 O\n0.824666 0.919905 0.073954 O\n0.879700 0.874720 0.670568 O\n0.670568 0.879700 0.874720 O\n0.584495 0.950619 0.381567 O\n",
"nsites": 76,
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"elements": [
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"Li",
"Mn",
"Mo",
"O"
],
"chemical_system": "K-Li-Mn-Mo-O",
"density": 3.388054715785573,
"density_atomic": 0.05947521289493924,
"volume": 1277.8432610951925,
"volume_molar": 10.12546314149037,
"formula_full": "K6 Li2 Mn8 Mo12 O48",
"formula_reduced": "K3LiMn4(MoO4)6",
"formula_anonymous": "AB3C4D6E24",
"energy": -614.5113333,
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"energy_uncorrected": -529.7673333,
"band_gap": 2.576,
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"updated_at": "2021-11-28T01:38:04.768000Z",
"spacegroup": 161
},
{
"id": "mp-1214390",
"created_at": "2022-09-04T14:40:33.217192Z",
"structure_string": "Cs8 Mn8 Cr12 O48\n1.0\n10.851578 0.000000 0.000000\n0.000000 10.851578 0.000000\n0.000000 0.000000 10.851578\nCs Mn Cr O\n8 8 12 48\ndirect\n0.050232 0.050232 0.050232 Cs\n0.449768 0.949768 0.550232 Cs\n0.949768 0.550232 0.449768 Cs\n0.550232 0.449768 0.949768 Cs\n0.818307 0.818307 0.818307 Cs\n0.681693 0.181693 0.318307 Cs\n0.181693 0.318307 0.681693 Cs\n0.318307 0.681693 0.181693 Cs\n0.336343 0.336343 0.336343 Mn\n0.163657 0.663657 0.836343 Mn\n0.663657 0.836343 0.163657 Mn\n0.836343 0.163657 0.663657 Mn\n0.601103 0.601103 0.601103 Mn\n0.898897 0.398897 0.101103 Mn\n0.398897 0.101103 0.898897 Mn\n0.101103 0.898897 0.398897 Mn\n0.019912 0.214356 0.376711 Cr\n0.480088 0.785644 0.876711 Cr\n0.980088 0.714356 0.123289 Cr\n0.376711 0.019912 0.214356 Cr\n0.519912 0.285644 0.623289 Cr\n0.876711 0.480088 0.785644 Cr\n0.123289 0.980088 0.714356 Cr\n0.623289 0.519912 0.285644 Cr\n0.214356 0.376711 0.019912 Cr\n0.714356 0.123289 0.980088 Cr\n0.285644 0.623289 0.519912 Cr\n0.785644 0.876711 0.480088 Cr\n0.017235 0.066777 0.332899 O\n0.482765 0.933223 0.832899 O\n0.982765 0.566777 0.167101 O\n0.332899 0.017235 0.066777 O\n0.517235 0.433223 0.667101 O\n0.832899 0.482765 0.933223 O\n0.167101 0.982765 0.566777 O\n0.667101 0.517235 0.433223 O\n0.066777 0.332899 0.017235 O\n0.566777 0.167101 0.982765 O\n0.433223 0.667101 0.517235 O\n0.933223 0.832899 0.482765 O\n0.268607 0.493183 0.438789 O\n0.231393 0.506817 0.938789 O\n0.731393 0.993183 0.061211 O\n0.438789 0.268607 0.493183 O\n0.768607 0.006817 0.561211 O\n0.938789 0.231393 0.506817 O\n0.061211 0.731393 0.993183 O\n0.561211 0.768607 0.006817 O\n0.493183 0.438789 0.268607 O\n0.993183 0.061211 0.731393 O\n0.006817 0.561211 0.768607 O\n0.506817 0.938789 0.231393 O\n0.044916 0.801769 0.232208 O\n0.455084 0.198231 0.732208 O\n0.955084 0.301769 0.267792 O\n0.232208 0.044916 0.801769 O\n0.544916 0.698231 0.767792 O\n0.732208 0.455084 0.198231 O\n0.267792 0.955084 0.301769 O\n0.767792 0.544916 0.698231 O\n0.801769 0.232208 0.044916 O\n0.301769 0.267792 0.955084 O\n0.698231 0.767792 0.544916 O\n0.198231 0.732208 0.455084 O\n0.164361 0.260264 0.399525 O\n0.335639 0.739736 0.899525 O\n0.835639 0.760264 0.100475 O\n0.399525 0.164361 0.260264 O\n0.664361 0.239736 0.600475 O\n0.899525 0.335639 0.739736 O\n0.100475 0.835639 0.760264 O\n0.600475 0.664361 0.239736 O\n0.260264 0.399525 0.164361 O\n0.760264 0.100475 0.835639 O\n0.239736 0.600475 0.664361 O\n0.739736 0.899525 0.335639 O\n",
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"density": 3.7615758603126035,
"density_atomic": 0.059475061942122764,
"volume": 1277.8465043711635,
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"formula_full": "Cs8 Mn8 Cr12 O48",
"formula_reduced": "Cs2Mn2Cr3O12",
"formula_anonymous": "A2B2C3D12",
"energy": -568.30528805,
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"updated_at": "2021-11-28T01:34:58.871000Z",
"spacegroup": 198
},
{
"id": "mp-531963",
"created_at": "2022-09-04T14:46:56.963553Z",
"structure_string": "Ce14 Y18 O55\n1.0\n9.400421 0.000000 0.000000\n-3.144458 8.867373 0.000000\n-0.066871 -0.028596 15.331494\nCe Y O\n14 18 55\ndirect\n0.873692 0.152596 0.129642 Ce\n0.384636 0.626217 0.870818 Ce\n0.114390 0.871905 0.635390 Ce\n0.020032 0.494871 0.756001 Ce\n0.892993 0.134450 0.613793 Ce\n0.748185 0.745507 0.499896 Ce\n0.019147 0.513023 0.507566 Ce\n0.118034 0.874061 0.876606 Ce\n0.630586 0.356502 0.613630 Ce\n0.255644 0.255505 0.001900 Ce\n0.401241 0.636674 0.118552 Ce\n0.508709 0.007433 0.999948 Ce\n0.589414 0.360538 0.372889 Ce\n0.136842 0.863592 0.117214 Ce\n0.744557 0.745194 0.752550 Y\n0.882966 0.137199 0.888592 Y\n0.381920 0.659248 0.627709 Y\n0.525159 0.003994 0.496279 Y\n0.235817 0.243511 0.251622 Y\n0.378918 0.641240 0.388764 Y\n0.604434 0.350849 0.872590 Y\n0.478169 0.005034 0.747992 Y\n0.746001 0.760384 0.985547 Y\n0.023037 0.503827 0.000400 Y\n0.235814 0.240161 0.760349 Y\n0.107584 0.847007 0.371237 Y\n0.984232 0.512640 0.237139 Y\n0.233087 0.262176 0.481644 Y\n0.882760 0.097271 0.368730 Y\n0.731887 0.727309 0.260176 Y\n0.607482 0.363032 0.139245 Y\n0.525672 0.995957 0.255671 Y\n0.863202 0.397551 0.876213 O\n0.519860 0.780697 0.747472 O\n0.628488 0.111797 0.868956 O\n0.639718 0.602483 0.872726 O\n0.622258 0.585203 0.632378 O\n0.500289 0.269882 0.736699 O\n0.357820 0.900321 0.612771 O\n0.468919 0.240069 0.503713 O\n0.364050 0.893151 0.378117 O\n0.255999 0.998874 0.001439 O\n0.002073 0.280546 0.255214 O\n0.108742 0.596205 0.369703 O\n0.232551 0.994936 0.754092 O\n0.506264 0.762247 0.993366 O\n0.366681 0.366613 0.877628 O\n0.142381 0.135467 0.609586 O\n0.019145 0.765714 0.505281 O\n0.135526 0.095947 0.371427 O\n0.109170 0.089359 0.137989 O\n0.264220 0.493511 0.742548 O\n0.261556 0.501859 0.515431 O\n0.001971 0.769460 0.236136 O\n0.365707 0.876508 0.875115 O\n0.125406 0.121349 0.884495 O\n0.859336 0.397538 0.111827 O\n0.983175 0.744288 0.004531 O\n0.014256 0.261728 0.007005 O\n0.139339 0.623539 0.873697 O\n0.130105 0.634182 0.632602 O\n0.763094 0.475815 0.488251 O\n0.985210 0.229826 0.751367 O\n0.741422 0.479616 0.264987 O\n0.860714 0.893092 0.862748 O\n0.868664 0.888909 0.638727 O\n0.864263 0.849532 0.378150 O\n0.990638 0.269202 0.484019 O\n0.652523 0.631701 0.115323 O\n0.513855 0.264125 0.003709 O\n0.768511 0.997748 0.498075 O\n0.765175 0.982702 0.240112 O\n0.877569 0.389756 0.633954 O\n0.978208 0.720020 0.755242 O\n0.766886 0.001612 0.014959 O\n0.614190 0.614182 0.386006 O\n0.647789 0.118740 0.629850 O\n0.514272 0.761858 0.506550 O\n0.656704 0.148194 0.374524 O\n0.631052 0.129989 0.130163 O\n0.483786 0.725070 0.252404 O\n0.350538 0.392639 0.361223 O\n0.361676 0.388445 0.137853 O\n0.270352 0.508625 0.997135 O\n0.378445 0.888138 0.132292 O\n0.465146 0.214693 0.254656 O\n0.149070 0.618843 0.130483 O\n",
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"elements": [
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"formula_full": "Ce14 Y18 O55",
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},
{
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