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{
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{
"id": "mp-1225055",
"created_at": "2022-09-04T14:41:26.827790Z",
"structure_string": "Er2 Co3 Cu1\n1.0\n4.420674 -2.511349 0.000000\n4.420674 2.511349 0.000000\n2.993997 0.000000 4.109163\nEr Co Cu\n2 3 1\ndirect\n0.121689 0.121689 0.121689 Er\n0.878311 0.878311 0.878311 Er\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Cu\n",
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{
"id": "mp-1210587",
"created_at": "2022-09-04T14:41:25.665379Z",
"structure_string": "Lu4 Al24 Pt9\n1.0\n-7.334716 0.019027 -1.417243\n-3.683354 6.527023 -0.712595\n0.040565 0.009228 -13.173943\nLu Al Pt\n4 24 9\ndirect\n0.393587 0.169063 0.807181 Lu\n0.606413 0.830937 0.192819 Lu\n0.734684 0.498658 0.806853 Lu\n0.265316 0.501342 0.193147 Lu\n0.684456 0.834017 0.943915 Al\n0.315544 0.165983 0.056085 Al\n0.146182 0.832610 0.560820 Al\n0.853818 0.167390 0.439180 Al\n0.479007 0.166458 0.558314 Al\n0.520993 0.833542 0.441686 Al\n0.217600 0.165314 0.328059 Al\n0.782400 0.834686 0.671941 Al\n0.437645 0.505706 0.672013 Al\n0.562355 0.494294 0.327987 Al\n0.109111 0.160636 0.670791 Al\n0.890889 0.839364 0.329209 Al\n0.354149 0.499107 0.944064 Al\n0.645851 0.500893 0.055936 Al\n0.016509 0.168105 0.951487 Al\n0.983491 0.831895 0.048513 Al\n0.186757 0.499706 0.441354 Al\n0.813243 0.500294 0.558646 Al\n0.733164 0.163731 0.183084 Al\n0.266836 0.836269 0.816916 Al\n0.061658 0.630796 0.815710 Al\n0.938342 0.369204 0.184290 Al\n0.854731 0.042022 0.816181 Al\n0.145269 0.957978 0.183819 Al\n0.120010 0.491532 0.639412 Pt\n0.879990 0.508468 0.360588 Pt\n0.657155 0.171293 0.999706 Pt\n0.342845 0.828707 0.000294 Pt\n0.538153 0.166779 0.360631 Pt\n0.461847 0.833221 0.639369 Pt\n0.778453 0.174975 0.637522 Pt\n0.221547 0.825025 0.362478 Pt\n0.000000 0.500000 0.000000 Pt\n",
"nsites": 37,
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"elements": [
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"Al",
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"chemical_system": "Al-Lu-Pt",
"density": 8.177488263755574,
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"volume": 630.1388632808195,
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"formula_full": "Lu4 Al24 Pt9",
"formula_reduced": "Lu4(Al8Pt3)3",
"formula_anonymous": "A4B9C24",
"energy": -195.37374262,
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"updated_at": "2021-11-28T01:35:29.100000Z",
"spacegroup": 2
},
{
"id": "mp-1103256",
"created_at": "2022-09-04T14:41:25.682042Z",
"structure_string": "Fe4 Sb4 Se4\n1.0\n0.000000 -6.131328 0.000000\n-5.743566 0.000000 2.475108\n0.043949 0.000000 -6.261058\nFe Sb Se\n4 4 4\ndirect\n0.508491 0.708397 0.201569 Fe\n0.008491 0.291603 0.298431 Fe\n0.491509 0.291603 0.798431 Fe\n0.991509 0.708397 0.701569 Fe\n0.138318 0.857215 0.125486 Sb\n0.638318 0.142785 0.374514 Sb\n0.861682 0.142785 0.874514 Sb\n0.361682 0.857215 0.625486 Sb\n0.859285 0.646440 0.328910 Se\n0.359285 0.353560 0.171090 Se\n0.140715 0.353560 0.671090 Se\n0.640715 0.646440 0.828910 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"Sb",
"Se"
],
"chemical_system": "Fe-Sb-Se",
"density": 7.752438035039745,
"density_atomic": 0.05458999446103825,
"volume": 219.8205022454177,
"volume_molar": 11.031583387131679,
"formula_full": "Fe4 Sb4 Se4",
"formula_reduced": "FeSbSe",
"formula_anonymous": "ABC",
"energy": -70.29855916000001,
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"updated_at": "2021-11-28T01:35:31.584000Z",
"spacegroup": 14
},
{
"id": "mp-1246609",
"created_at": "2022-09-04T14:41:25.738944Z",
"structure_string": "Mn4 Ni2 N4\n1.0\n2.855335 0.000000 0.000000\n0.000000 2.850941 0.000000\n0.000000 0.000000 11.644876\nMn Ni N\n4 2 4\ndirect\n0.258254 0.250000 0.909764 Mn\n0.258254 0.250000 0.590236 Mn\n0.741746 0.750000 0.090236 Mn\n0.741746 0.750000 0.409764 Mn\n0.227385 0.250000 0.250000 Ni\n0.772615 0.750000 0.750000 Ni\n0.242386 0.250000 0.410383 N\n0.242386 0.250000 0.089617 N\n0.757614 0.750000 0.589617 N\n0.757614 0.750000 0.910383 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ni",
"N"
],
"chemical_system": "Mn-N-Ni",
"density": 6.887230874054844,
"density_atomic": 0.10549207457604597,
"volume": 94.79385100907567,
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"formula_full": "Mn4 Ni2 N4",
"formula_reduced": "Mn2NiN2",
"formula_anonymous": "AB2C2",
"energy": -84.99423485,
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"updated_at": "2021-11-28T01:35:20.756000Z",
"spacegroup": 59
},
{
"id": "mp-1388601",
"created_at": "2022-09-04T14:41:18.086198Z",
"structure_string": "Tl4 Se2 O8\n1.0\n5.405610 3.352703 0.000000\n-5.405610 3.352703 0.000000\n0.000000 0.026460 8.210592\nTl Se O\n4 2 8\ndirect\n0.667725 0.332275 0.250000 Tl\n0.000000 0.000000 0.000000 Tl\n0.332275 0.667725 0.750000 Tl\n0.000000 0.000000 0.500000 Tl\n0.656323 0.343677 0.750000 Se\n0.343677 0.656323 0.250000 Se\n0.762286 0.640217 0.753185 O\n0.735294 0.250908 0.919563 O\n0.749092 0.264706 0.580437 O\n0.359783 0.237714 0.746815 O\n0.264706 0.749092 0.080437 O\n0.640217 0.762286 0.253185 O\n0.250908 0.735294 0.419563 O\n0.237714 0.359783 0.246815 O\n",
"nsites": 14,
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"elements": [
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"Se",
"O"
],
"chemical_system": "O-Se-Tl",
"density": 6.156825814580488,
"density_atomic": 0.04704178318100408,
"volume": 297.60776597544736,
"volume_molar": 12.801684699809163,
"formula_full": "Tl4 Se2 O8",
"formula_reduced": "Tl2SeO4",
"formula_anonymous": "AB2C4",
"energy": -73.17237602,
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"updated_at": "2021-11-28T01:35:15.561000Z",
"spacegroup": 63
},
{
"id": "mp-676213",
"created_at": "2022-09-04T14:41:26.836706Z",
"structure_string": "P6 Pb5 O11\n1.0\n4.722914 0.000000 0.000000\n-0.993915 7.345387 0.000000\n-2.318499 -2.949105 13.426292\nP Pb O\n6 5 11\ndirect\n0.508493 0.948810 0.111363 P\n0.184677 0.489271 0.193756 P\n0.130124 0.199633 0.452788 P\n0.846668 0.705606 0.536151 P\n0.796746 0.568799 0.771786 P\n0.527060 0.056768 0.871875 P\n0.997750 0.049474 0.014861 Pb\n0.659389 0.331147 0.353063 Pb\n0.328975 0.699586 0.686657 Pb\n0.636353 0.220287 0.630622 Pb\n0.347187 0.563661 0.955263 Pb\n0.534166 0.034461 0.222841 O\n0.905163 0.423897 0.226405 O\n0.187003 0.377038 0.087741 O\n0.121859 0.292196 0.563502 O\n0.788857 0.894310 0.581929 O\n0.937899 0.668165 0.436495 O\n0.653523 0.537596 0.556259 O\n0.821081 0.595215 0.890351 O\n0.388522 0.223184 0.913721 O\n0.543724 0.037853 0.759695 O\n0.354755 0.868992 0.882883 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 4.983385706384476,
"density_atomic": 0.04723260221714974,
"volume": 465.77996907424244,
"volume_molar": 12.749966077061524,
"formula_full": "P6 Pb5 O11",
"formula_reduced": "P6Pb5O11",
"formula_anonymous": "A5B6C11",
"energy": -137.69643512,
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"updated_at": "2021-11-28T01:35:23.066000Z",
"spacegroup": 1
},
{
"id": "mp-569935",
"created_at": "2022-09-04T14:41:25.709757Z",
"structure_string": "La3 B2 N4\n1.0\n-1.820630 3.209148 5.499187\n1.820630 -3.209148 5.499187\n1.820630 3.209148 -5.499187\nLa B N\n3 2 4\ndirect\n0.700773 0.200773 0.500000 La\n0.000000 0.000000 0.000000 La\n0.299227 0.799227 0.500000 La\n0.357474 0.500000 0.857474 B\n0.642526 0.500000 0.142526 B\n0.362517 0.617522 0.744994 N\n0.127472 0.382478 0.744994 N\n0.637483 0.382478 0.255006 N\n0.872528 0.617522 0.255006 N\n",
"nsites": 9,
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"elements": [
"La",
"B",
"N"
],
"chemical_system": "B-La-N",
"density": 6.387443585490897,
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"volume": 128.51976434478723,
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"formula_full": "La3 B2 N4",
"formula_reduced": "La3(BN2)2",
"formula_anonymous": "A2B3C4",
"energy": -74.97812987,
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},
{
"id": "mp-760939",
"created_at": "2022-09-04T14:41:26.725596Z",
"structure_string": "Cu6 O1 F11\n1.0\n9.954197 -0.073210 0.016853\n-0.033445 4.571531 -0.061707\n0.629350 -0.066616 4.631139\nCu O F\n6 1 11\ndirect\n0.999375 0.981593 0.977073 Cu\n0.158783 0.514091 0.512697 Cu\n0.331060 0.007181 0.004078 Cu\n0.500516 0.499637 0.499833 Cu\n0.667535 0.000906 0.002720 Cu\n0.851097 0.519178 0.516730 Cu\n0.005101 0.688577 0.698972 O\n0.182432 0.796734 0.210916 F\n0.150114 0.198229 0.789751 F\n0.314039 0.305534 0.301724 F\n0.347539 0.706279 0.708377 F\n0.515735 0.795040 0.208544 F\n0.483869 0.208077 0.793649 F\n0.656684 0.299242 0.298682 F\n0.683542 0.705713 0.705328 F\n0.850165 0.790801 0.199978 F\n0.815798 0.206056 0.792480 F\n0.986611 0.277133 0.278469 F\n",
"nsites": 18,
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"elements": [
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"F"
],
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"density": 4.779169882029138,
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"volume": 210.6463768043571,
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"formula_full": "Cu6 O1 F11",
"formula_reduced": "Cu6OF11",
"formula_anonymous": "AB6C11",
"energy": -81.18516647000001,
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{
"id": "mp-1193322",
"created_at": "2022-09-04T14:41:25.735265Z",
"structure_string": "Mg1 Hg22 N6\n1.0\n-3.722061 3.722061 12.750301\n3.722061 -3.722061 12.750301\n3.722061 3.722061 -12.750301\nMg Hg N\n1 22 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.742252 0.742252 0.000000 Hg\n0.257748 0.257748 0.000000 Hg\n0.863071 0.474341 0.211422 Hg\n0.262919 0.651649 0.788578 Hg\n0.651649 0.863071 0.388730 Hg\n0.474341 0.262919 0.611270 Hg\n0.136929 0.525659 0.788578 Hg\n0.737081 0.348351 0.211422 Hg\n0.348351 0.136929 0.611270 Hg\n0.525659 0.737081 0.388730 Hg\n0.847216 0.257929 0.809218 Hg\n0.448711 0.037998 0.190782 Hg\n0.037998 0.847216 0.589287 Hg\n0.257929 0.448711 0.410713 Hg\n0.152784 0.742071 0.190782 Hg\n0.551289 0.962002 0.809218 Hg\n0.962002 0.152784 0.410713 Hg\n0.742071 0.551289 0.589287 Hg\n0.636140 0.636140 0.000000 Hg\n0.363860 0.363860 0.000000 Hg\n0.250000 0.750000 0.500000 Hg\n0.750000 0.250000 0.500000 Hg\n0.828455 0.828455 0.000000 N\n0.171545 0.171545 0.000000 N\n0.064162 0.721365 0.785527 N\n0.935838 0.278635 0.214473 N\n0.278635 0.064162 0.342797 N\n0.721365 0.935838 0.657203 N\n",
"nsites": 29,
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"elements": [
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"Hg",
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],
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"density": 10.62594200025062,
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"volume": 706.5573223744287,
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"formula_full": "Mg1 Hg22 N6",
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"formula_anonymous": "AB6C22",
"energy": -42.46350322999999,
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"updated_at": "2021-11-28T01:35:16.709000Z",
"spacegroup": 87
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{
"id": "mp-1207559",
"created_at": "2022-09-04T14:41:25.684020Z",
"structure_string": "Yb6 H4 Pb2\n1.0\n4.405238 -5.668396 0.000000\n4.405238 5.668396 0.000000\n0.000000 0.000000 5.313089\nYb H Pb\n6 4 2\ndirect\n0.891257 0.108743 0.750000 Yb\n0.108743 0.891257 0.250000 Yb\n0.814730 0.592075 0.750000 Yb\n0.185270 0.407925 0.250000 Yb\n0.407925 0.185270 0.750000 Yb\n0.592075 0.814730 0.250000 Yb\n0.150836 0.150836 0.500000 H\n0.849164 0.849164 0.500000 H\n0.849164 0.849164 0.000000 H\n0.150836 0.150836 0.000000 H\n0.307678 0.692322 0.750000 Pb\n0.692322 0.307678 0.250000 Pb\n",
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"elements": [
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],
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"density": 9.11599654660418,
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"volume": 265.3423959000988,
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"formula_full": "Yb6 H4 Pb2",
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"energy": -37.3169968,
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{
"id": "mp-8086",
"created_at": "2022-09-04T14:41:18.302843Z",
"structure_string": "Na4 Zn4 O6\n1.0\n5.965873 0.000000 0.000000\n0.000000 5.906703 0.000000\n0.000000 2.864940 5.312495\nNa Zn O\n4 4 6\ndirect\n0.345094 0.863809 0.903696 Na\n0.154906 0.863809 0.403696 Na\n0.654906 0.136191 0.096304 Na\n0.845094 0.136191 0.596304 Na\n0.121649 0.341087 0.919934 Zn\n0.378351 0.341087 0.419934 Zn\n0.878351 0.658913 0.080066 Zn\n0.621649 0.658913 0.580066 Zn\n0.500000 0.000000 0.500000 O\n0.589569 0.642221 0.246384 O\n0.089569 0.357779 0.253616 O\n0.410431 0.357779 0.753616 O\n0.000000 0.000000 0.000000 O\n0.910431 0.642221 0.746384 O\n",
"nsites": 14,
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"elements": [
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"density": 3.9879480722233973,
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"volume": 187.205098523745,
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"formula_full": "Na4 Zn4 O6",
"formula_reduced": "Na2Zn2O3",
"formula_anonymous": "A2B2C3",
"energy": -63.91701507,
"energy_per_atom": -4.565501076428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.795015070000005,
"band_gap": 1.0572,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.082000Z",
"spacegroup": 14
},
{
"id": "mp-677217",
"created_at": "2022-09-04T14:41:25.699858Z",
"structure_string": "Mg2 Mo6 S8\n1.0\n6.706724 0.000000 0.000000\n-0.869073 6.650117 0.000000\n-0.992936 -0.765248 6.604198\nMg Mo S\n2 6 8\ndirect\n0.177506 0.929550 0.900516 Mg\n0.822494 0.070450 0.099484 Mg\n0.228825 0.403017 0.535143 Mo\n0.462178 0.767077 0.591175 Mo\n0.398333 0.539054 0.231068 Mo\n0.601667 0.460946 0.768932 Mo\n0.537822 0.232923 0.408825 Mo\n0.771175 0.596983 0.464857 Mo\n0.131988 0.706415 0.372534 S\n0.296078 0.605236 0.860316 S\n0.194192 0.198238 0.191226 S\n0.386021 0.132166 0.705880 S\n0.613979 0.867834 0.294120 S\n0.805808 0.801762 0.808774 S\n0.703922 0.394764 0.139684 S\n0.868012 0.293585 0.627466 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"S"
],
"chemical_system": "Mg-Mo-S",
"density": 4.965372164447146,
"density_atomic": 0.054320051973468904,
"volume": 294.5505281882784,
"volume_molar": 11.086404635513503,
"formula_full": "Mg2 Mo6 S8",
"formula_reduced": "MgMo3S4",
"formula_anonymous": "AB3C4",
"energy": -118.16115264,
"energy_per_atom": -7.38507204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.13715264,
"band_gap": 1.2532999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.246000Z",
"spacegroup": 2
}
]
}