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{
"id": "mp-684065",
"created_at": "2022-09-04T14:40:18.524010Z",
"structure_string": "Ti20 B48 O104\n1.0\n-5.649600 5.649600 11.119863\n5.649600 -5.649600 11.119863\n5.649600 5.649600 -11.119863\nTi B O\n20 48 104\ndirect\n0.758999 0.096963 0.021205 Ti\n0.846963 0.325758 0.837964 Ti\n0.174242 0.653037 0.162036 Ti\n0.903037 0.924242 0.662036 Ti\n0.762206 0.424242 0.021205 Ti\n0.487794 0.008999 0.162036 Ti\n0.258999 0.237794 0.662036 Ti\n0.491001 0.012206 0.837964 Ti\n0.250000 0.250000 0.000000 Ti\n0.262206 0.241001 0.337964 Ti\n0.075758 0.737794 0.978795 Ti\n0.987794 0.825758 0.478795 Ti\n0.403037 0.741001 0.978795 Ti\n0.500000 0.000000 0.500000 Ti\n0.346963 0.508999 0.521205 Ti\n0.000000 0.500000 0.500000 Ti\n0.991001 0.153037 0.478795 Ti\n0.575758 0.596963 0.337964 Ti\n0.674242 0.512206 0.521205 Ti\n0.750000 0.750000 0.000000 Ti\n0.285979 0.946243 0.484655 B\n0.211959 0.523279 0.820094 B\n0.364342 0.691091 0.140036 B\n0.196243 0.035979 0.984655 B\n0.775694 0.635658 0.326750 B\n0.198675 0.714021 0.660264 B\n0.885658 0.525694 0.826750 B\n0.696243 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O\n0.664520 0.339442 0.020799 O\n0.431357 0.606279 0.520799 O\n0.931357 0.410558 0.825078 O\n0.905847 0.405847 0.500000 O\n0.311828 0.994465 0.636172 O\n0.094153 0.594153 0.500000 O\n0.660558 0.681357 0.325078 O\n0.160558 0.835480 0.979201 O\n0.197491 0.486100 0.681367 O\n0.318643 0.643721 0.979201 O\n0.155847 0.155847 0.000000 O\n0.324344 0.688172 0.682637 O\n",
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"B",
"O"
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"density": 3.672927473986894,
"density_atomic": 0.12115284541398912,
"volume": 1419.6942664636726,
"volume_molar": 4.970696923726269,
"formula_full": "Ti20 B48 O104",
"formula_reduced": "Ti5(B6O13)2",
"formula_anonymous": "A5B12C26",
"energy": -1499.19536635,
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"updated_at": "2021-11-28T01:35:03.785000Z",
"spacegroup": 142
},
{
"id": "mp-1079843",
"created_at": "2022-09-04T14:40:18.541081Z",
"structure_string": "La3 Mg3 Ag3\n1.0\n3.960049 -6.859006 0.000000\n3.960049 6.859006 0.000000\n0.000000 0.000000 4.390907\nLa Mg Ag\n3 3 3\ndirect\n0.414716 0.414716 0.500000 La\n0.585284 0.000000 0.500000 La\n0.000000 0.585284 0.500000 La\n0.760804 0.760804 0.000000 Mg\n0.239196 0.000000 0.000000 Mg\n0.000000 0.239196 0.000000 Mg\n0.666667 0.333333 0.000000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n",
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"volume": 238.5316305620916,
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"formula_full": "La3 Mg3 Ag3",
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"updated_at": "2021-11-28T01:34:55.264000Z",
"spacegroup": 189
},
{
"id": "mp-1213115",
"created_at": "2022-09-04T14:40:18.542339Z",
"structure_string": "Cs2 Yb2 Mn2 Se6\n1.0\n2.146391 -7.968848 0.000000\n2.146391 7.968848 0.000000\n0.000000 0.000000 11.411168\nCs Yb Mn Se\n2 2 2 6\ndirect\n0.257926 0.742074 0.250000 Cs\n0.742074 0.257926 0.750000 Cs\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.537855 0.462145 0.250000 Mn\n0.462145 0.537855 0.750000 Mn\n0.614884 0.385116 0.071701 Se\n0.385116 0.614884 0.928299 Se\n0.385116 0.614884 0.571701 Se\n0.614884 0.385116 0.428299 Se\n0.956795 0.043205 0.250000 Se\n0.043205 0.956795 0.750000 Se\n",
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"formula_full": "Cs2 Yb2 Mn2 Se6",
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{
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"structure_string": "Li12 V8 O16 F8\n1.0\n5.997450 0.000000 0.000000\n0.000000 5.193949 0.000000\n0.000000 0.012953 14.802856\nLi V O F\n12 8 16 8\ndirect\n0.977409 0.500000 0.000000 Li\n0.001642 0.155631 0.871347 Li\n0.001642 0.844369 0.128653 Li\n0.758441 0.000000 0.500000 Li\n0.748737 0.000000 0.000000 Li\n0.521869 0.500000 0.000000 Li\n0.498376 0.500000 0.500000 Li\n0.496163 0.156564 0.869852 Li\n0.496163 0.843436 0.130148 Li\n0.243001 0.000000 0.500000 Li\n0.250344 0.692665 0.871892 Li\n0.250344 0.307335 0.128108 Li\n0.001424 0.168271 0.333327 V\n0.001424 0.831729 0.666673 V\n0.748737 0.668288 0.336714 V\n0.748737 0.331712 0.663286 V\n0.501282 0.167342 0.327724 V\n0.501282 0.832658 0.672276 V\n0.248607 0.659966 0.335059 V\n0.248607 0.340034 0.664941 V\n0.015472 0.515838 0.270646 O\n0.015472 0.484162 0.729354 O\n0.003862 0.154593 0.591793 O\n0.003862 0.845407 0.408207 O\n0.746851 0.998136 0.267512 O\n0.746851 0.001864 0.732488 O\n0.731402 0.681454 0.594388 O\n0.731402 0.318546 0.405612 O\n0.491861 0.501193 0.267770 O\n0.491861 0.498807 0.732230 O\n0.487844 0.171388 0.590551 O\n0.487844 0.828612 0.409449 O\n0.262994 0.998071 0.265762 O\n0.262994 0.001929 0.734238 O\n0.265498 0.670699 0.594458 O\n0.265498 0.329301 0.405542 O\n0.995281 0.171490 0.081739 F\n0.995281 0.828510 0.918261 F\n0.749356 0.690344 0.076574 F\n0.749356 0.309656 0.923426 F\n0.504202 0.170902 0.081929 F\n0.504202 0.829098 0.918071 F\n0.248262 0.646499 0.090683 F\n0.248262 0.353501 0.909317 F\n",
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"formula_full": "Li12 V8 O16 F8",
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{
"id": "mp-1200524",
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"structure_string": "H18 C2 N12 Cl2\n1.0\n0.000000 0.000000 -6.857761\n-3.887424 -6.733391 0.000000\n-3.887300 6.733319 0.000000\nH C N Cl\n18 2 12 2\ndirect\n0.750000 0.159540 0.853177 H\n0.750000 0.146824 0.306432 H\n0.750000 0.693677 0.840504 H\n0.250000 0.840460 0.146823 H\n0.250000 0.853176 0.693568 H\n0.250000 0.306323 0.159496 H\n0.870920 0.850521 0.575098 H\n0.870914 0.424909 0.275423 H\n0.870917 0.724560 0.149504 H\n0.370920 0.149479 0.424902 H\n0.370914 0.575091 0.724577 H\n0.370917 0.275440 0.850496 H\n0.129080 0.149479 0.424902 H\n0.129086 0.575091 0.724577 H\n0.129083 0.275440 0.850496 H\n0.629080 0.850521 0.575098 H\n0.629086 0.424909 0.275423 H\n0.629083 0.724560 0.149504 H\n0.750000 0.000116 0.000233 C\n0.250000 0.999884 0.999767 C\n0.750000 0.020425 0.838563 N\n0.750000 0.161252 0.181622 N\n0.750000 0.818185 0.979544 N\n0.250000 0.979575 0.161437 N\n0.250000 0.838748 0.818378 N\n0.250000 0.181815 0.020456 N\n0.750000 0.848341 0.651200 N\n0.750000 0.348852 0.197189 N\n0.750000 0.802839 0.151708 N\n0.250000 0.151659 0.348800 N\n0.250000 0.651148 0.802811 N\n0.250000 0.197161 0.848292 N\n0.750000 0.333371 0.666681 Cl\n0.250000 0.666629 0.333319 Cl\n",
"nsites": 34,
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"elements": [
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"N",
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],
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"volume": 359.0036286639903,
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"formula_full": "H18 C2 N12 Cl2",
"formula_reduced": "H9CN6Cl",
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{
"id": "mp-1183461",
"created_at": "2022-09-04T14:40:18.584149Z",
"structure_string": "Ca2 Tl1 Zn1\n1.0\n0.000000 3.794972 3.794972\n3.794972 0.000000 3.794972\n3.794972 3.794972 0.000000\nCa Tl Zn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
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{
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}