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{
"id": "mp-18940",
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{
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},
{
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"created_at": "2022-09-04T14:47:39.456841Z",
"structure_string": "Cd4 H32 C8 N4 Cl12\n1.0\n13.503552 0.000000 0.000000\n0.000000 6.820981 0.000000\n0.000000 1.383383 8.786773\nCd H C N Cl\n4 32 8 4 12\ndirect\n0.757050 0.483369 0.700775 Cd\n0.742950 0.983369 0.700775 Cd\n0.242950 0.516631 0.299225 Cd\n0.257050 0.016631 0.299225 Cd\n0.188280 0.878198 0.845421 H\n0.938629 0.483406 0.178614 H\n0.078993 0.911408 0.626908 H\n0.540219 0.934439 0.380212 H\n0.661707 0.902731 0.307067 H\n0.421007 0.411408 0.626908 H\n0.482471 0.667566 0.262359 H\n0.959781 0.434439 0.380212 H\n0.811720 0.121802 0.154579 H\n0.517529 0.332434 0.737641 H\n0.040219 0.565561 0.619788 H\n0.912156 0.952036 0.144089 H\n0.583458 0.697930 0.036955 H\n0.338293 0.097269 0.692933 H\n0.311720 0.378198 0.845421 H\n0.017529 0.167566 0.262359 H\n0.087844 0.047964 0.855911 H\n0.916542 0.197930 0.036955 H\n0.587844 0.452036 0.144089 H\n0.982471 0.832434 0.737641 H\n0.083458 0.802070 0.963045 H\n0.412156 0.547964 0.855911 H\n0.688280 0.621802 0.154579 H\n0.061371 0.516594 0.821386 H\n0.578993 0.588592 0.373092 H\n0.416542 0.302070 0.963045 H\n0.921007 0.088592 0.373092 H\n0.838293 0.402731 0.307067 H\n0.561371 0.983406 0.178614 H\n0.459781 0.065561 0.619788 H\n0.161707 0.597269 0.692933 H\n0.438629 0.016594 0.821386 H\n0.108044 0.892417 0.857036 C\n0.417741 0.109008 0.714289 C\n0.891956 0.107583 0.142964 C\n0.917741 0.390992 0.285711 C\n0.391956 0.392417 0.857036 C\n0.582259 0.890992 0.285711 C\n0.608044 0.607583 0.142964 C\n0.082259 0.609008 0.714289 C\n0.558552 0.680356 0.273811 N\n0.941448 0.180356 0.273811 N\n0.058552 0.819644 0.726189 N\n0.441448 0.319644 0.726189 N\n0.668714 0.291367 0.494153 Cl\n0.831286 0.791367 0.494153 Cl\n0.162000 0.305009 0.105177 Cl\n0.100937 0.778768 0.302199 Cl\n0.662000 0.194991 0.894823 Cl\n0.899063 0.221232 0.697801 Cl\n0.399063 0.278768 0.302199 Cl\n0.331286 0.708633 0.505847 Cl\n0.600937 0.721232 0.697801 Cl\n0.838000 0.694991 0.894823 Cl\n0.168714 0.208633 0.505847 Cl\n0.338000 0.805009 0.105177 Cl\n",
"nsites": 60,
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"elements": [
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],
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"density": 2.1737212550786666,
"density_atomic": 0.07413563000716022,
"volume": 809.3274447685282,
"volume_molar": 8.123139655545339,
"formula_full": "Cd4 H32 C8 N4 Cl12",
"formula_reduced": "CdH8C2NCl3",
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"energy": -279.54473495,
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"spacegroup": 14
},
{
"id": "mp-1219071",
"created_at": "2022-09-04T14:47:39.860679Z",
"structure_string": "Sm1 Eu1 B12\n1.0\n0.000000 4.137812 4.137812\n4.137812 0.000000 4.137812\n4.137812 4.137812 0.000000\nSm Eu B\n1 1 12\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Eu\n0.899914 0.600086 0.600086 B\n0.399914 0.100086 0.100086 B\n0.899914 0.899914 0.600086 B\n0.399914 0.399914 0.100086 B\n0.600086 0.899914 0.600086 B\n0.100086 0.399914 0.100086 B\n0.600086 0.600086 0.899914 B\n0.100086 0.100086 0.399914 B\n0.899914 0.600086 0.899914 B\n0.399914 0.100086 0.399914 B\n0.600086 0.899914 0.899914 B\n0.100086 0.399914 0.399914 B\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.06345410740273,
"density_atomic": 0.09880655916817241,
"volume": 141.69099822787558,
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"formula_full": "Sm1 Eu1 B12",
"formula_reduced": "SmEuB12",
"formula_anonymous": "ABC12",
"energy": -101.79052107,
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"updated_at": "2021-11-28T01:38:19.146000Z",
"spacegroup": 225
},
{
"id": "mp-720299",
"created_at": "2022-09-04T14:47:39.156171Z",
"structure_string": "Zr2 Cu2 H16 O8 F12\n1.0\n10.032061 0.000000 0.000000\n0.000000 5.802059 0.000000\n0.000000 1.600729 7.464435\nZr Cu H O F\n2 2 16 8 12\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.144150 0.784000 0.793015 H\n0.644150 0.216000 0.706985 H\n0.855850 0.216000 0.206985 H\n0.355850 0.784000 0.293015 H\n0.220900 0.785721 0.973596 H\n0.720900 0.214279 0.526404 H\n0.779100 0.214279 0.026404 H\n0.279100 0.785721 0.473596 H\n0.863520 0.757880 0.814902 H\n0.363520 0.242120 0.685098 H\n0.136480 0.242120 0.185098 H\n0.636480 0.757880 0.314902 H\n0.790096 0.758107 0.000816 H\n0.290096 0.241893 0.499184 H\n0.209904 0.241893 0.999184 H\n0.709904 0.758107 0.500816 H\n0.878748 0.757012 0.942795 O\n0.378748 0.242988 0.557205 O\n0.121252 0.242988 0.057205 O\n0.621252 0.757012 0.442795 O\n0.156654 0.875412 0.887707 O\n0.656654 0.124588 0.612293 O\n0.843346 0.124588 0.112293 O\n0.343346 0.875412 0.387707 O\n0.464902 0.750119 0.779311 F\n0.964902 0.249881 0.720689 F\n0.535098 0.249881 0.220689 F\n0.035098 0.750119 0.279311 F\n0.863842 0.711577 0.592622 F\n0.363842 0.288423 0.907378 F\n0.136158 0.288423 0.407378 F\n0.636158 0.711577 0.092622 F\n0.151012 0.646002 0.622203 F\n0.651012 0.353998 0.877797 F\n0.848988 0.353998 0.377797 F\n0.348988 0.646002 0.122203 F\n",
"nsites": 40,
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],
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"formula_full": "Zr2 Cu2 H16 O8 F12",
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"spacegroup": 14
},
{
"id": "mp-1018635",
"created_at": "2022-09-04T14:47:39.341277Z",
"structure_string": "Sc1 Pd3 C1\n1.0\n4.212380 0.000000 0.000000\n0.000000 4.212380 0.000000\n0.000000 0.000000 4.212380\nSc Pd C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 C\n",
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{
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