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{
"id": "mp-756272",
"created_at": "2022-09-04T14:40:26.071927Z",
"structure_string": "La4 Dy4 O12\n1.0\n5.941605 0.000000 0.000000\n0.000000 6.127900 0.000000\n0.000000 0.000000 8.576976\nLa Dy O\n4 4 12\ndirect\n0.490125 0.043967 0.486755 La\n0.990125 0.456033 0.986755 La\n0.009875 0.543967 0.486755 La\n0.509875 0.956033 0.986755 La\n0.000116 0.005026 0.741818 Dy\n0.500116 0.494974 0.241818 Dy\n0.499884 0.505026 0.741818 Dy\n0.999884 0.994974 0.241818 Dy\n0.127069 0.063869 0.994006 O\n0.676959 0.172648 0.184813 O\n0.693171 0.201696 0.816406 O\n0.193171 0.298304 0.316406 O\n0.176959 0.327352 0.684813 O\n0.627069 0.436131 0.494006 O\n0.372931 0.563869 0.994006 O\n0.823041 0.672648 0.184813 O\n0.806829 0.701696 0.816406 O\n0.306829 0.798304 0.316406 O\n0.323041 0.827352 0.684813 O\n0.872931 0.936131 0.494006 O\n",
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{
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"structure_string": "K6 Sr2 P2 C2 O14\n1.0\n7.598965 0.000000 0.000000\n0.000000 5.763352 0.000000\n0.000000 0.148113 10.030631\nK Sr P C O\n6 2 2 2 14\ndirect\n0.250000 0.761127 0.916367 K\n0.005377 0.251853 0.741977 K\n0.494623 0.251853 0.741977 K\n0.505377 0.748147 0.258023 K\n0.994623 0.748147 0.258023 K\n0.750000 0.238873 0.083633 K\n0.750000 0.774111 0.634432 Sr\n0.250000 0.225889 0.365568 Sr\n0.250000 0.701286 0.589358 P\n0.750000 0.298714 0.410642 P\n0.750000 0.736627 0.936932 C\n0.250000 0.263373 0.063068 C\n0.250000 0.279572 0.933521 O\n0.750000 0.940337 0.877786 O\n0.750000 0.549619 0.864447 O\n0.082539 0.775626 0.668963 O\n0.417461 0.775626 0.668963 O\n0.250000 0.431441 0.575986 O\n0.750000 0.186893 0.553671 O\n0.250000 0.813107 0.446329 O\n0.750000 0.568559 0.424014 O\n0.582539 0.224374 0.331037 O\n0.917461 0.224374 0.331037 O\n0.250000 0.450381 0.135553 O\n0.250000 0.059663 0.122214 O\n0.750000 0.720428 0.066479 O\n",
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"elements": [
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"density": 2.720804004561602,
"density_atomic": 0.05918552501118415,
"volume": 439.2966015776128,
"volume_molar": 10.1750229618847,
"formula_full": "K6 Sr2 P2 C2 O14",
"formula_reduced": "K3SrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -176.58925329,
"energy_per_atom": -6.791894357307692,
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"spacegroup": 11
},
{
"id": "mp-13067",
"created_at": "2022-09-04T14:48:11.820748Z",
"structure_string": "Tm2 O3\n1.0\n1.804399 -3.125311 0.000000\n1.804399 3.125311 0.000000\n0.000000 0.000000 5.802695\nTm O\n2 3\ndirect\n0.666667 0.333333 0.749769 Tm\n0.333333 0.666667 0.250231 Tm\n0.666667 0.333333 0.354219 O\n0.333333 0.666667 0.645781 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"density": 9.79040709410051,
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"volume": 65.44636917018465,
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"formula_full": "Tm2 O3",
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"formula_anonymous": "A2B3",
"energy": -43.85777172,
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"updated_at": "2021-11-28T01:38:29.205000Z",
"spacegroup": 164
},
{
"id": "mp-1223205",
"created_at": "2022-09-04T14:45:32.888873Z",
"structure_string": "La10 Si4 B2 O26\n1.0\n7.254099 0.000000 0.000000\n0.000000 9.606330 0.000000\n0.000000 4.788452 8.334748\nLa Si B O\n10 4 2 26\ndirect\n0.500000 0.993750 0.767733 La\n0.500000 0.240018 0.013021 La\n0.500000 0.748744 0.224409 La\n0.000000 0.971825 0.249267 La\n0.000000 0.760805 0.001233 La\n0.000000 0.250107 0.758639 La\n0.751627 0.350065 0.327385 La\n0.252081 0.664667 0.670605 La\n0.747919 0.664667 0.670605 La\n0.248373 0.350065 0.327385 La\n0.500000 0.401741 0.629400 Si\n0.500000 0.970969 0.399172 Si\n0.000000 0.366347 0.032413 Si\n0.000000 0.032703 0.596132 Si\n0.500000 0.630906 0.965742 B\n0.000000 0.597517 0.372012 B\n0.670296 0.736790 0.914888 O\n0.682043 0.345852 0.747088 O\n0.682714 0.908980 0.344425 O\n0.183324 0.252352 0.090977 O\n0.169972 0.650737 0.262863 O\n0.182737 0.091712 0.655076 O\n0.816676 0.252352 0.090977 O\n0.830028 0.650737 0.262863 O\n0.817263 0.091712 0.655076 O\n0.329704 0.736790 0.914888 O\n0.317957 0.345852 0.747088 O\n0.317286 0.908980 0.344425 O\n0.500000 0.520538 0.146470 O\n0.500000 0.327625 0.510015 O\n0.500000 0.165292 0.325153 O\n0.000000 0.487130 0.837598 O\n0.000000 0.665389 0.481815 O\n0.000000 0.837447 0.672862 O\n0.500000 0.537863 0.876713 O\n0.500000 0.599189 0.529213 O\n0.500000 0.871764 0.596683 O\n0.000000 0.469243 0.126687 O\n0.000000 0.415500 0.462145 O\n0.000000 0.130049 0.398915 O\n0.500000 0.001267 0.003600 O\n0.000000 0.003964 0.996342 O\n",
"nsites": 42,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-La-O-Si",
"density": 5.543628865459511,
"density_atomic": 0.07231290971852476,
"volume": 580.809155149245,
"volume_molar": 8.327891635727221,
"formula_full": "La10 Si4 B2 O26",
"formula_reduced": "La5Si2BO13",
"formula_anonymous": "AB2C5D13",
"energy": -368.72891214,
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"updated_at": "2021-11-28T01:36:58.840000Z",
"spacegroup": 6
},
{
"id": "mp-863012",
"created_at": "2022-09-04T14:47:58.376296Z",
"structure_string": "Cd4 H40 C12 N4 Cl12\n1.0\n6.835618 0.000000 0.000000\n0.000000 9.186837 0.000000\n0.000000 0.000000 14.585366\nCd H C N Cl\n4 40 12 4 12\ndirect\n0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.250000 0.958371 0.755800 H\n0.250000 0.541629 0.255800 H\n0.750000 0.041629 0.244200 H\n0.750000 0.458371 0.744200 H\n0.250000 0.245760 0.663119 H\n0.250000 0.254240 0.163119 H\n0.750000 0.754240 0.336881 H\n0.750000 0.745760 0.836881 H\n0.119001 0.196579 0.765485 H\n0.380999 0.303421 0.265485 H\n0.619001 0.803421 0.234515 H\n0.880999 0.696579 0.734515 H\n0.880999 0.803421 0.234515 H\n0.619001 0.696579 0.734515 H\n0.380999 0.196579 0.765485 H\n0.119001 0.303421 0.265485 H\n0.065640 0.057045 0.583158 H\n0.434360 0.442955 0.083158 H\n0.565640 0.942955 0.416842 H\n0.934360 0.557045 0.916842 H\n0.934360 0.942955 0.416842 H\n0.565640 0.557045 0.916842 H\n0.434360 0.057045 0.583158 H\n0.065640 0.442955 0.083158 H\n0.075696 0.870667 0.621609 H\n0.424304 0.629333 0.121609 H\n0.575696 0.129333 0.378391 H\n0.924304 0.370667 0.878391 H\n0.924304 0.129333 0.378391 H\n0.575696 0.370667 0.878391 H\n0.424304 0.870667 0.621609 H\n0.075696 0.629333 0.121609 H\n0.942259 0.005588 0.686218 H\n0.557741 0.494412 0.186218 H\n0.442259 0.994412 0.313782 H\n0.057741 0.505588 0.813782 H\n0.057741 0.994412 0.313782 H\n0.442259 0.505588 0.813782 H\n0.557741 0.005588 0.686218 H\n0.942259 0.494412 0.186218 H\n0.250000 0.176891 0.724390 C\n0.250000 0.323109 0.224390 C\n0.750000 0.823109 0.275610 C\n0.750000 0.676891 0.775610 C\n0.069902 0.985031 0.642793 C\n0.430098 0.514969 0.142793 C\n0.569902 0.014969 0.357207 C\n0.930098 0.485031 0.857207 C\n0.930098 0.014969 0.357207 C\n0.569902 0.485031 0.857207 C\n0.430098 0.985031 0.642793 C\n0.069902 0.514969 0.142793 C\n0.250000 0.020923 0.695944 N\n0.250000 0.479077 0.195944 N\n0.750000 0.979077 0.304056 N\n0.750000 0.520923 0.804056 N\n0.250000 0.574783 0.634187 Cl\n0.250000 0.925217 0.134187 Cl\n0.750000 0.425217 0.365813 Cl\n0.750000 0.074783 0.865813 Cl\n0.250000 0.653099 0.391784 Cl\n0.250000 0.846901 0.891784 Cl\n0.750000 0.346901 0.608216 Cl\n0.750000 0.153099 0.108216 Cl\n0.250000 0.281960 0.472200 Cl\n0.250000 0.218040 0.972200 Cl\n0.750000 0.718040 0.527800 Cl\n0.750000 0.781960 0.027800 Cl\n",
"nsites": 72,
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],
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"density": 2.0224514310440136,
"density_atomic": 0.07860883667360262,
"volume": 915.9275603957396,
"volume_molar": 7.660895409259091,
"formula_full": "Cd4 H40 C12 N4 Cl12",
"formula_reduced": "CdH10C3NCl3",
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"energy": -344.59863407,
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"spacegroup": 62
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{
"id": "mp-1222340",
"created_at": "2022-09-04T14:46:24.354738Z",
"structure_string": "Li1 Sm1 W2 O8\n1.0\n-2.644760 2.644760 5.683141\n2.644760 -2.644760 5.683141\n2.644760 2.644760 -5.683141\nLi Sm W O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 W\n0.250000 0.750000 0.500000 W\n0.433500 0.832085 0.088163 O\n0.743922 0.345337 0.911837 O\n0.089036 0.676995 0.094313 O\n0.582682 0.994723 0.905687 O\n0.323005 0.417318 0.412041 O\n0.005277 0.910964 0.587959 O\n0.654663 0.566500 0.398585 O\n0.167915 0.256078 0.601415 O\n",
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"formula_full": "Li1 Sm1 W2 O8",
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{
"id": "mp-559417",
"created_at": "2022-09-04T14:39:10.004439Z",
"structure_string": "La2 B4 Cl2 O8\n1.0\n-4.266817 0.000000 0.000000\n2.043814 6.348712 0.000000\n-0.102436 -1.186346 -8.179795\nLa B Cl O\n2 4 2 8\ndirect\n0.788718 0.032847 0.777878 La\n0.211282 0.967153 0.222122 La\n0.835179 0.349904 0.147376 B\n0.561533 0.437267 0.807151 B\n0.164821 0.650096 0.852624 B\n0.438467 0.562733 0.192849 B\n0.852275 0.200230 0.456741 Cl\n0.147725 0.799770 0.543259 Cl\n0.100791 0.535070 0.177006 O\n0.524591 0.375617 0.181584 O\n0.365287 0.236225 0.791776 O\n0.475409 0.624383 0.818416 O\n0.634713 0.763775 0.208224 O\n0.899209 0.464930 0.822994 O\n0.161056 0.845597 0.920201 O\n0.838944 0.154403 0.079799 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "La2 B4 Cl2 O8",
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"spacegroup": 2
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{
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