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{
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{
"id": "mp-1080803",
"created_at": "2022-09-04T14:40:12.216575Z",
"structure_string": "U3 Sn3 Ir3\n1.0\n3.690020 -6.391303 0.000000\n3.690020 6.391303 0.000000\n0.000000 0.000000 4.061655\nU Sn Ir\n3 3 3\ndirect\n0.416256 0.416256 0.500000 U\n0.583744 0.000000 0.500000 U\n0.000000 0.583744 0.500000 U\n0.747099 0.747099 0.000000 Sn\n0.252901 0.000000 0.000000 Sn\n0.000000 0.252901 0.000000 Sn\n0.666667 0.333333 0.000000 Ir\n0.333333 0.666667 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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"volume": 191.58043463482315,
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"formula_full": "U3 Sn3 Ir3",
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},
{
"id": "mp-28495",
"created_at": "2022-09-04T14:40:11.954973Z",
"structure_string": "Zr6 Br12\n1.0\n5.138428 -6.923935 0.000000\n5.138428 6.923935 0.000000\n-4.191444 0.000000 7.534993\nZr Br\n6 12\ndirect\n0.903435 0.968718 0.714390 Zr\n0.714390 0.903435 0.968718 Zr\n0.968718 0.714390 0.903435 Zr\n0.096565 0.031282 0.285610 Zr\n0.285610 0.096565 0.031282 Zr\n0.031282 0.285610 0.096565 Zr\n0.856793 0.631164 0.554929 Br\n0.554929 0.856793 0.631164 Br\n0.631164 0.554929 0.856793 Br\n0.143207 0.368836 0.445071 Br\n0.445071 0.143207 0.368836 Br\n0.368836 0.445071 0.143207 Br\n0.923154 0.310775 0.776551 Br\n0.310775 0.776551 0.923154 Br\n0.776551 0.923154 0.310775 Br\n0.076846 0.689225 0.223449 Br\n0.689225 0.223449 0.076846 Br\n0.223449 0.076846 0.689225 Br\n",
"nsites": 18,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Zr",
"density": 4.664803211852296,
"density_atomic": 0.033571936927382945,
"volume": 536.162093921912,
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"formula_full": "Zr6 Br12",
"formula_reduced": "ZrBr2",
"formula_anonymous": "AB2",
"energy": -99.57063332,
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"updated_at": "2021-11-28T01:34:46.527000Z",
"spacegroup": 148
},
{
"id": "mp-18647",
"created_at": "2022-09-04T14:40:11.959136Z",
"structure_string": "Nd6 Ti6 Se4 O16\n1.0\n3.946108 0.000000 0.000000\n0.000000 9.933118 0.000000\n0.000000 4.890478 12.704081\nNd Ti Se O\n6 6 4 16\ndirect\n0.250000 0.830931 0.585024 Nd\n0.750000 0.169069 0.414976 Nd\n0.250000 0.679405 0.911328 Nd\n0.750000 0.320595 0.088672 Nd\n0.750000 0.388027 0.662189 Nd\n0.250000 0.611973 0.337811 Nd\n0.250000 0.955833 0.088089 Ti\n0.250000 0.046396 0.268191 Ti\n0.750000 0.713018 0.100762 Ti\n0.250000 0.286982 0.899238 Ti\n0.750000 0.044167 0.911911 Ti\n0.750000 0.953604 0.731809 Ti\n0.750000 0.678530 0.483121 Se\n0.750000 0.637868 0.752442 Se\n0.250000 0.362132 0.247558 Se\n0.250000 0.321470 0.516879 Se\n0.750000 0.124486 0.753215 O\n0.250000 0.875514 0.246785 O\n0.250000 0.364364 0.757812 O\n0.750000 0.635636 0.242188 O\n0.250000 0.416940 0.969947 O\n0.750000 0.583060 0.030053 O\n0.750000 0.975159 0.585673 O\n0.250000 0.024841 0.414327 O\n0.750000 0.246621 0.927931 O\n0.250000 0.753379 0.072069 O\n0.750000 0.095811 0.261567 O\n0.750000 0.927025 0.073418 O\n0.750000 0.859912 0.891716 O\n0.250000 0.140088 0.108284 O\n0.250000 0.904189 0.738433 O\n0.250000 0.072975 0.926582 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Se",
"O"
],
"chemical_system": "Nd-O-Se-Ti",
"density": 5.750565460350107,
"density_atomic": 0.06426169290028287,
"volume": 497.9638499355366,
"volume_molar": 9.37127624282287,
"formula_full": "Nd6 Ti6 Se4 O16",
"formula_reduced": "Nd3Ti3(SeO4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -276.35810379,
"energy_per_atom": -8.6361907434375,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:52.623000Z",
"spacegroup": 11
},
{
"id": "mp-1186063",
"created_at": "2022-09-04T14:40:12.010715Z",
"structure_string": "Mn2 Co6\n1.0\n2.465172 -4.269802 0.000000\n2.465172 4.269802 0.000000\n0.000000 0.000000 3.950764\nMn Co\n2 6\ndirect\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.167864 0.335728 0.250000 Co\n0.664272 0.832136 0.250000 Co\n0.167864 0.832136 0.250000 Co\n0.832136 0.664272 0.750000 Co\n0.335728 0.167864 0.750000 Co\n0.832136 0.167864 0.750000 Co\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Co-Mn",
"density": 9.253576256186086,
"density_atomic": 0.09618867469630077,
"volume": 83.16987447075893,
"volume_molar": 6.260758638180509,
"formula_full": "Mn2 Co6",
"formula_reduced": "MnCo3",
"formula_anonymous": "AB3",
"energy": -60.36048485,
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"updated_at": "2021-11-28T01:34:48.678000Z",
"spacegroup": 194
},
{
"id": "mp-1072579",
"created_at": "2022-09-04T14:40:12.206427Z",
"structure_string": "Th1 Co5\n1.0\n3.492878 -6.049842 0.000000\n3.492878 6.049842 0.000000\n0.000000 0.000000 6.602782\nTh Co\n1 5\ndirect\n0.000000 0.000000 0.000000 Th\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Co-Th",
"density": 3.1342334348209464,
"density_atomic": 0.021501405348883746,
"volume": 279.05152722082386,
"volume_molar": 28.00812627027955,
"formula_full": "Th1 Co5",
"formula_reduced": "ThCo5",
"formula_anonymous": "AB5",
"energy": -28.70939207,
"energy_per_atom": -4.784898678333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:57.732000Z",
"spacegroup": 191
},
{
"id": "mp-1100478",
"created_at": "2022-09-04T14:40:12.268867Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.869128 0.000000 0.000000\n0.000000 5.226457 0.000000\n0.000000 2.544174 19.398560\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.504222 0.998738 Li\n0.000000 0.753456 0.871034 Li\n0.500000 0.005840 0.746405 Li\n0.000000 0.257511 0.623864 Li\n0.500000 0.499928 0.500626 Li\n0.000000 0.246143 0.126208 Li\n0.500000 0.990448 0.254175 Li\n0.000000 0.739101 0.378257 Li\n0.000000 0.996498 0.501172 Li\n0.000000 0.005628 0.997337 Mn\n0.500000 0.741255 0.127954 Mn\n0.500000 0.268883 0.871101 Co\n0.000000 0.512782 0.745709 Co\n0.500000 0.779208 0.616353 Co\n0.500000 0.212007 0.384523 Co\n0.000000 0.484771 0.254206 Co\n0.500000 0.117127 0.056165 O\n0.000000 0.369073 0.928302 O\n0.500000 0.628131 0.806856 O\n0.000000 0.854362 0.683115 O\n0.500000 0.094704 0.568823 O\n0.000000 0.863313 0.183568 O\n0.500000 0.601322 0.307724 O\n0.000000 0.365805 0.431295 O\n0.500000 0.883510 0.942222 O\n0.000000 0.158067 0.815365 O\n0.500000 0.392602 0.691008 O\n0.000000 0.629080 0.567930 O\n0.500000 0.898398 0.432452 O\n0.000000 0.625863 0.070762 O\n0.500000 0.379696 0.197446 O\n0.000000 0.141265 0.319305 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.127256658753217,
"density_atomic": 0.11000772424824225,
"volume": 290.8886645794903,
"volume_molar": 5.474289011206616,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.21730389,
"energy_per_atom": -6.4755407465625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:52.472000Z",
"spacegroup": 6
},
{
"id": "mp-1028117",
"created_at": "2022-09-04T14:40:12.308238Z",
"structure_string": "Rb1 Mg14 Mn1\n1.0\n6.514293 -0.005079 0.000000\n-3.261545 5.649161 0.000000\n0.000000 0.000000 10.510614\nRb Mg Mn\n1 14 1\ndirect\n0.163689 0.831844 0.125000 Rb\n0.164399 0.332199 0.625000 Mg\n0.168559 0.834279 0.625000 Mg\n0.659372 0.335604 0.125000 Mg\n0.666033 0.330615 0.625000 Mg\n0.659372 0.823767 0.125000 Mg\n0.666033 0.835416 0.625000 Mg\n0.337528 0.181753 0.385142 Mg\n0.337528 0.181753 0.864858 Mg\n0.337528 0.655775 0.385142 Mg\n0.337528 0.655775 0.864858 Mg\n0.839699 0.169850 0.364972 Mg\n0.839699 0.169850 0.885028 Mg\n0.821134 0.660568 0.392446 Mg\n0.821134 0.660568 0.857554 Mg\n0.180768 0.340383 0.125000 Mn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Mn-Rb",
"density": 2.0645129284229493,
"density_atomic": 0.041384355263699386,
"volume": 386.6195304493369,
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"formula_full": "Rb1 Mg14 Mn1",
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"updated_at": "2021-11-28T01:34:54.927000Z",
"spacegroup": 38
},
{
"id": "mp-10500",
"created_at": "2022-09-04T14:40:12.321981Z",
"structure_string": "Ho10 Ni4 Sb2\n1.0\n-3.791226 3.791226 6.673526\n3.791226 -3.791226 6.673526\n3.791226 3.791226 -6.673526\nHo Ni Sb\n10 4 2\ndirect\n0.519897 0.706186 0.500000 Ho\n0.019897 0.519897 0.813711 Ho\n0.706186 0.206186 0.186289 Ho\n0.980103 0.480103 0.186289 Ho\n0.206186 0.019897 0.500000 Ho\n0.480103 0.293814 0.500000 Ho\n0.793814 0.980103 0.500000 Ho\n0.293814 0.793814 0.813711 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.368750 0.868750 0.237500 Ni\n0.868750 0.631250 0.500000 Ni\n0.631250 0.131250 0.762500 Ni\n0.131250 0.368750 0.500000 Ni\n0.750000 0.750000 0.000000 Sb\n0.250000 0.250000 0.000000 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 9.207966479745217,
"density_atomic": 0.041700886388661845,
"volume": 383.6848898336674,
"volume_molar": 14.441277587896487,
"formula_full": "Ho10 Ni4 Sb2",
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"formula_anonymous": "AB2C5",
"energy": -86.24116375,
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"spacegroup": 140
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{
"id": "mp-1185129",
"created_at": "2022-09-04T14:40:12.355922Z",
"structure_string": "La1 Pm1 Zn2\n1.0\n0.000000 3.717172 3.717172\n3.717172 0.000000 3.717172\n3.717172 3.717172 0.000000\nLa Pm Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pm\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n",
"nsites": 4,
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"density": 6.704088582173906,
"density_atomic": 0.03893964826568617,
"volume": 102.72306448964055,
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"formula_full": "La1 Pm1 Zn2",
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"formula_anonymous": "ABC2",
"energy": -13.46935993,
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"updated_at": "2021-11-28T01:34:52.950000Z",
"spacegroup": 225
},
{
"id": "mp-1273223",
"created_at": "2022-09-04T14:40:12.360402Z",
"structure_string": "La4 Mn4 O12\n1.0\n3.939325 0.000019 0.000038\n0.000057 -3.952005 7.889452\n-0.000038 -7.903473 0.000268\nLa Mn O\n4 4 12\ndirect\n0.000077 0.499667 0.753104 La\n0.999992 0.001801 0.498888 La\n0.999930 0.500199 0.246659 La\n0.999991 0.001820 0.999634 La\n0.500286 0.249628 0.125257 Mn\n0.500054 0.749962 0.874975 Mn\n0.499859 0.748546 0.375816 Mn\n0.499912 0.251936 0.623867 Mn\n0.999836 0.749819 0.374985 O\n0.000210 0.251908 0.124071 O\n0.999945 0.745903 0.877033 O\n0.999985 0.251106 0.624620 O\n0.499900 0.495305 0.502423 O\n0.500050 0.003627 0.247948 O\n0.500066 0.493918 0.003262 O\n0.499869 0.007249 0.746263 O\n0.499913 0.748375 0.636543 O\n0.500108 0.250305 0.363900 O\n0.499990 0.748206 0.115091 O\n0.500029 0.250721 0.885661 O\n",
"nsites": 20,
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"formula_full": "La4 Mn4 O12",
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"spacegroup": 65
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{
"id": "mp-16884",
"created_at": "2022-09-04T14:40:11.970240Z",
"structure_string": "Rb2 Er4 Cu6 Se10\n1.0\n2.054214 -7.269235 0.000000\n2.054214 7.269235 0.000000\n0.000000 0.000000 17.050481\nRb Er Cu Se\n2 4 6 10\ndirect\n0.439093 0.560907 0.250000 Rb\n0.560907 0.439093 0.750000 Rb\n0.692010 0.307990 0.092207 Er\n0.307990 0.692010 0.907793 Er\n0.307990 0.692010 0.592207 Er\n0.692010 0.307990 0.407793 Er\n0.915621 0.084379 0.029848 Cu\n0.084379 0.915621 0.970152 Cu\n0.084379 0.915621 0.529848 Cu\n0.915621 0.084379 0.470152 Cu\n0.158520 0.841480 0.250000 Cu\n0.841480 0.158520 0.750000 Cu\n0.939540 0.060460 0.883786 Se\n0.060460 0.939540 0.116214 Se\n0.060460 0.939540 0.383786 Se\n0.939540 0.060460 0.616214 Se\n0.254894 0.745106 0.750000 Se\n0.745106 0.254894 0.250000 Se\n0.667136 0.332864 0.928571 Se\n0.332864 0.667136 0.071429 Se\n0.332864 0.667136 0.428571 Se\n0.667136 0.332864 0.571429 Se\n",
"nsites": 22,
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"volume": 509.2148079713517,
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"formula_full": "Rb2 Er4 Cu6 Se10",
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"energy": -108.90393983,
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"energy_uncorrected": -104.18393983,
"band_gap": 0.8666,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.841000Z",
"spacegroup": 63
},
{
"id": "mp-1185740",
"created_at": "2022-09-04T14:40:12.068805Z",
"structure_string": "Mg17 Al11 Ga1\n1.0\n7.444603 5.262503 0.000000\n-7.444603 5.262503 0.000000\n0.000000 5.254617 7.441818\nMg Al Ga\n17 11 1\ndirect\n0.000252 0.000252 0.654589 Mg\n0.999695 0.999695 0.999954 Mg\n0.655622 0.655622 0.343347 Mg\n0.397752 0.397752 0.286550 Mg\n0.682968 0.682968 0.714473 Mg\n0.602194 0.315274 0.000882 Mg\n0.712992 0.397741 0.602243 Mg\n0.315946 0.000157 0.397594 Mg\n0.345209 0.999787 0.000236 Mg\n0.683985 0.286216 0.316264 Mg\n0.999767 0.601723 0.684163 Mg\n0.601723 0.999767 0.684163 Mg\n0.286216 0.683985 0.316264 Mg\n0.999787 0.345209 0.000236 Mg\n0.000157 0.315946 0.397594 Mg\n0.397741 0.712992 0.602243 Mg\n0.315274 0.602194 0.000882 Mg\n0.186486 0.186486 0.180037 Al\n0.814546 0.632957 0.999691 Al\n0.366549 0.181602 0.633369 Al\n0.000051 0.814950 0.366610 Al\n0.185473 0.818706 0.814695 Al\n0.999576 0.632709 0.185713 Al\n0.632709 0.999576 0.185713 Al\n0.818706 0.185473 0.814695 Al\n0.814950 0.000051 0.366610 Al\n0.181602 0.366549 0.633369 Al\n0.632957 0.814546 0.999691 Al\n0.369117 0.369117 0.818128 Ga\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Ga"
],
"chemical_system": "Al-Ga-Mg",
"density": 2.22042666991679,
"density_atomic": 0.049734191044690054,
"volume": 583.0998633101569,
"volume_molar": 12.1086532896225,
"formula_full": "Mg17 Al11 Ga1",
"formula_reduced": "Mg17Al11Ga",
"formula_anonymous": "AB11C17",
"energy": -72.4724743,
"energy_per_atom": -2.4990508379310343,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.4724743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.665000Z",
"spacegroup": 8
}
]
}