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{
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{
"id": "mp-28260",
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"structure_string": "W1 Br4 O1\n1.0\n0.000000 0.000000 -3.911606\n-4.914616 -4.914616 -1.955803\n-4.914616 4.914616 -1.955803\nW Br O\n1 4 1\ndirect\n0.066916 0.000000 0.000000 W\n0.247407 0.820373 0.694208 Br\n0.761988 0.179627 0.305792 Br\n0.941615 0.305792 0.820373 Br\n0.067780 0.694208 0.179627 Br\n0.521194 0.000000 0.000000 O\n",
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{
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"elements": [
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"density": 1.972223856402339,
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"volume": 370.38001310215776,
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"formula_full": "Sr1 Mg14 C1",
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"updated_at": "2021-11-28T01:37:51.012000Z",
"spacegroup": 187
},
{
"id": "mp-974832",
"created_at": "2022-09-04T14:46:56.305734Z",
"structure_string": "Rb3 Pb1\n1.0\n0.000000 4.749129 4.749129\n4.749129 0.000000 4.749129\n4.749129 4.749129 0.000000\nRb Pb\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"density": 3.593551017261617,
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"volume": 214.22585999494692,
"volume_molar": 32.25245708304058,
"formula_full": "Rb3 Pb1",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:37:48.467000Z",
"spacegroup": 225
},
{
"id": "mp-865527",
"created_at": "2022-09-04T14:46:56.314331Z",
"structure_string": "Y2 Al6\n1.0\n3.137040 -5.433512 0.000000\n3.137040 5.433512 0.000000\n0.000000 0.000000 4.631853\nY Al\n2 6\ndirect\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.146390 0.292779 0.250000 Al\n0.707221 0.853610 0.250000 Al\n0.146390 0.853610 0.250000 Al\n0.853610 0.707221 0.750000 Al\n0.292779 0.146390 0.750000 Al\n0.853610 0.146390 0.750000 Al\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Al-Y",
"density": 3.572402502625141,
"density_atomic": 0.050664590475605224,
"volume": 157.9012072317443,
"volume_molar": 11.886291201543676,
"formula_full": "Y2 Al6",
"formula_reduced": "YAl3",
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"spacegroup": 194
},
{
"id": "mp-555182",
"created_at": "2022-09-04T14:46:56.320135Z",
"structure_string": "Na8 Be8 Si12 O36\n1.0\n6.880164 0.000000 0.000000\n0.000000 9.509876 0.000000\n0.000000 0.000000 11.866271\nNa Be Si O\n8 8 12 36\ndirect\n0.848043 0.967254 0.346968 Na\n0.348043 0.032746 0.153032 Na\n0.151957 0.032746 0.653032 Na\n0.848043 0.532746 0.346968 Na\n0.651957 0.532746 0.846968 Na\n0.151957 0.467254 0.653032 Na\n0.651957 0.967254 0.846968 Na\n0.348043 0.467254 0.153032 Na\n0.594363 0.059644 0.569517 Be\n0.094363 0.559644 0.930483 Be\n0.405637 0.940356 0.430483 Be\n0.405637 0.559644 0.430483 Be\n0.594363 0.440356 0.569517 Be\n0.905637 0.440356 0.069517 Be\n0.905637 0.059644 0.069517 Be\n0.094363 0.940356 0.930483 Be\n0.474907 0.250000 0.754039 Si\n0.399562 0.750000 0.996721 Si\n0.328668 0.250000 0.437672 Si\n0.899562 0.250000 0.503279 Si\n0.025093 0.250000 0.254039 Si\n0.671332 0.750000 0.562328 Si\n0.600438 0.250000 0.003279 Si\n0.525093 0.750000 0.245961 Si\n0.171332 0.250000 0.937672 Si\n0.974907 0.750000 0.745961 Si\n0.100438 0.750000 0.496721 Si\n0.828668 0.750000 0.062328 Si\n0.750552 0.750000 0.193436 O\n0.682960 0.396133 0.053216 O\n0.953472 0.608874 0.040385 O\n0.453472 0.391126 0.459615 O\n0.546528 0.608874 0.540385 O\n0.250552 0.250000 0.306564 O\n0.998552 0.896873 0.812614 O\n0.498552 0.396873 0.687386 O\n0.453472 0.108874 0.459615 O\n0.501448 0.896873 0.312614 O\n0.953472 0.891126 0.040385 O\n0.998552 0.603127 0.812614 O\n0.817040 0.103867 0.553216 O\n0.124041 0.750000 0.636419 O\n0.001448 0.396873 0.187386 O\n0.249448 0.250000 0.806564 O\n0.640243 0.750000 0.973879 O\n0.046528 0.108874 0.959615 O\n0.749448 0.750000 0.693436 O\n0.546528 0.891126 0.540385 O\n0.817040 0.396133 0.553216 O\n0.001448 0.103127 0.187386 O\n0.375959 0.750000 0.136419 O\n0.359757 0.250000 0.026121 O\n0.317040 0.603867 0.946784 O\n0.498552 0.103127 0.687386 O\n0.859757 0.750000 0.473879 O\n0.875959 0.250000 0.363581 O\n0.501448 0.603127 0.312614 O\n0.182960 0.603867 0.446784 O\n0.182960 0.896133 0.446784 O\n0.682960 0.103867 0.053216 O\n0.624041 0.250000 0.863581 O\n0.046528 0.391126 0.959615 O\n0.140243 0.250000 0.526121 O\n0.317040 0.896133 0.946784 O\n",
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],
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"density": 2.500248269939397,
"density_atomic": 0.08243128440483712,
"volume": 776.4042555212744,
"volume_molar": 7.3056495522064395,
"formula_full": "Na8 Be8 Si12 O36",
"formula_reduced": "Na2Be2(SiO3)3",
"formula_anonymous": "A2B2C3D9",
"energy": -478.3851367200001,
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"updated_at": "2021-11-28T01:37:50.746000Z",
"spacegroup": 62
},
{
"id": "mp-1186717",
"created_at": "2022-09-04T14:46:56.323669Z",
"structure_string": "Pr3 Hf1\n1.0\n-2.525389 2.525389 4.976718\n2.525389 -2.525389 4.976718\n2.525389 2.525389 -4.976718\nPr Hf\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Hf\n",
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"density": 7.8635351281581025,
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"formula_full": "Pr3 Hf1",
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"updated_at": "2021-11-28T01:37:49.760000Z",
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{
"id": "mp-1203902",
"created_at": "2022-09-04T14:46:56.325597Z",
"structure_string": "Co2 As4 S12 N12 F36\n1.0\n9.554814 0.000000 0.000000\n0.000000 9.687661 0.000000\n0.000000 9.562799 13.652442\nCo As S N F\n2 4 12 12 36\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.551133 0.256826 0.746478 As\n0.948867 0.256826 0.246478 As\n0.448867 0.743174 0.253522 As\n0.051133 0.743174 0.753522 As\n0.305065 0.662214 0.536202 S\n0.194935 0.662214 0.036202 S\n0.694935 0.337786 0.463798 S\n0.805065 0.337786 0.963798 S\n0.804046 0.768749 0.537143 S\n0.695954 0.768749 0.037143 S\n0.195954 0.231251 0.462857 S\n0.304046 0.231251 0.962857 S\n0.465992 0.819913 0.750967 S\n0.034008 0.819913 0.250967 S\n0.534008 0.180087 0.249033 S\n0.965992 0.180087 0.749033 S\n0.388087 0.794294 0.526712 N\n0.111913 0.794294 0.026712 N\n0.611913 0.205706 0.473288 N\n0.888087 0.205706 0.973288 N\n0.479088 0.903557 0.646995 N\n0.020912 0.903557 0.146995 N\n0.520912 0.096443 0.353005 N\n0.979088 0.096443 0.853005 N\n0.683753 0.865669 0.528397 N\n0.816247 0.865669 0.028397 N\n0.316247 0.134331 0.471603 N\n0.183753 0.134331 0.971603 N\n0.405497 0.130365 0.763378 F\n0.094503 0.130365 0.263378 F\n0.594503 0.869635 0.236622 F\n0.905497 0.869635 0.736622 F\n0.572659 0.143483 0.875583 F\n0.927341 0.143483 0.375583 F\n0.427341 0.856517 0.124417 F\n0.072659 0.856517 0.624417 F\n0.700763 0.380744 0.729812 F\n0.799237 0.380744 0.229812 F\n0.299237 0.619256 0.270188 F\n0.200763 0.619256 0.770188 F\n0.532528 0.372238 0.617010 F\n0.967472 0.372238 0.117010 F\n0.467472 0.627762 0.382990 F\n0.032528 0.627762 0.882990 F\n0.663469 0.110960 0.745273 F\n0.836531 0.110960 0.245273 F\n0.336531 0.889040 0.254727 F\n0.163469 0.889040 0.754727 F\n0.439905 0.402303 0.747648 F\n0.060095 0.402303 0.247648 F\n0.560095 0.597697 0.252352 F\n0.939905 0.597697 0.752352 F\n0.153890 0.725350 0.473908 F\n0.346110 0.725350 0.973908 F\n0.846110 0.274650 0.526092 F\n0.653890 0.274650 0.026092 F\n0.799098 0.694604 0.468373 F\n0.700902 0.694604 0.968373 F\n0.200902 0.305396 0.531627 F\n0.299098 0.305396 0.031627 F\n0.545456 0.632561 0.818254 F\n0.954544 0.632561 0.318254 F\n0.454544 0.367439 0.181746 F\n0.045456 0.367439 0.681746 F\n",
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{
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}