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{
"id": "mp-1216062",
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{
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"spacegroup": 187
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{
"id": "mp-21313",
"created_at": "2022-09-04T14:45:56.651727Z",
"structure_string": "Mn6 Ga2 C2\n1.0\n3.915894 0.149022 3.915282\n-3.766789 3.768784 -0.000139\n-3.766016 0.000635 3.765386\nMn Ga C\n6 2 2\ndirect\n0.499999 0.500009 0.999993 Mn\n0.499997 0.499990 0.500004 Mn\n0.499996 0.999983 0.000015 Mn\n0.999998 0.499997 0.500000 Mn\n0.999999 0.500006 0.999996 Mn\n0.999984 0.999980 0.500011 Mn\n0.000003 0.999996 0.000013 Ga\n0.499999 0.000000 0.499991 Ga\n0.749969 0.499977 0.750035 C\n0.250055 0.500063 0.249943 C\n",
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},
{
"id": "mp-1187925",
"created_at": "2022-09-04T14:45:56.651174Z",
"structure_string": "Yb3 Cd1\n1.0\n5.097440 0.000000 0.000000\n0.000000 5.097440 0.000000\n0.000000 0.000000 5.097440\nYb Cd\n3 1\ndirect\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Cd\n",
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"formula_full": "Yb3 Cd1",
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{
"id": "mp-1181496",
"created_at": "2022-09-04T14:45:56.640278Z",
"structure_string": "Gd2 Co8 B8\n1.0\n5.016232 0.000000 0.000000\n0.000000 5.016232 0.000000\n0.000000 0.000000 6.998587\nGd Co B\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.254318 0.500000 0.862922 Co\n0.745682 0.500000 0.862922 Co\n0.000000 0.754318 0.362922 Co\n0.000000 0.245682 0.362922 Co\n0.245682 0.000000 0.637078 Co\n0.754318 0.000000 0.637078 Co\n0.500000 0.745682 0.137078 Co\n0.500000 0.254318 0.137078 Co\n0.825512 0.500000 0.158124 B\n0.174488 0.500000 0.158124 B\n0.000000 0.325512 0.658124 B\n0.000000 0.674488 0.658124 B\n0.674488 0.000000 0.341876 B\n0.325512 0.000000 0.341876 B\n0.500000 0.174488 0.841876 B\n0.500000 0.825512 0.841876 B\n",
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"elements": [
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],
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"density": 8.226703065238032,
"density_atomic": 0.10221318251033767,
"volume": 176.1025296143138,
"volume_molar": 5.891745675163701,
"formula_full": "Gd2 Co8 B8",
"formula_reduced": "Gd(CoB)4",
"formula_anonymous": "AB4C4",
"energy": -147.08473247,
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"updated_at": "2021-11-28T01:37:10.018000Z",
"spacegroup": 137
},
{
"id": "mp-740",
"created_at": "2022-09-04T14:46:01.674976Z",
"structure_string": "Nd2 Te6\n1.0\n2.195213 -13.761206 0.000000\n2.195213 13.761206 0.000000\n0.000000 0.000000 4.395278\nNd Te\n2 6\ndirect\n0.672064 0.327936 0.750000 Nd\n0.327936 0.672064 0.250000 Nd\n0.921479 0.078521 0.250000 Te\n0.078521 0.921479 0.750000 Te\n0.207277 0.792723 0.250000 Te\n0.792723 0.207277 0.750000 Te\n0.421457 0.578543 0.750000 Te\n0.578543 0.421457 0.250000 Te\n",
"nsites": 8,
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"density": 6.59135665437156,
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"volume": 265.55195739819624,
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"formula_full": "Nd2 Te6",
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"spacegroup": 63
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{
"id": "mp-781670",
"created_at": "2022-09-04T14:45:56.639273Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n-5.299681 0.000000 0.000000\n-0.359711 -7.923898 0.000000\n2.404662 2.179090 9.037326\nLi Mn B O\n5 6 6 18\ndirect\n0.472089 0.234787 0.083655 Li\n0.875720 0.082114 0.574112 Li\n0.192343 0.431997 0.246560 Li\n0.805327 0.570896 0.752201 Li\n0.523091 0.763123 0.914173 Li\n0.770957 0.363949 0.386733 Mn\n0.432676 0.034433 0.711734 Mn\n0.893828 0.296648 0.940379 Mn\n0.099975 0.706729 0.059293 Mn\n0.560699 0.957779 0.286511 Mn\n0.222647 0.631953 0.606198 Mn\n0.015333 0.087977 0.173399 B\n0.651467 0.581139 0.158614 B\n0.319073 0.251169 0.492995 B\n0.684926 0.749641 0.515142 B\n0.346945 0.418284 0.839949 B\n0.981484 0.913822 0.823141 B\n0.770108 0.124425 0.203333 O\n0.126369 0.195006 0.109202 O\n0.849007 0.053881 0.773301 O\n0.894663 0.538926 0.130285 O\n0.561044 0.199545 0.462591 O\n0.533505 0.479014 0.222557 O\n0.203792 0.170430 0.571541 O\n0.519636 0.723165 0.111774 O\n0.191365 0.390949 0.438451 O\n0.815357 0.602723 0.556895 O\n0.478239 0.275489 0.887390 O\n0.792659 0.846138 0.444826 O\n0.465088 0.520647 0.776329 O\n0.455192 0.795098 0.558212 O\n0.104053 0.462648 0.869242 O\n0.155617 0.948014 0.212420 O\n0.864196 0.813174 0.888636 O\n0.227183 0.873718 0.797309 O\n",
"nsites": 35,
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"elements": [
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"formula_full": "Li5 Mn6 B6 O18",
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"spacegroup": 1
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{
"id": "mp-1228152",
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"structure_string": "Ba4 Y2 Cu5 Pd1 O14\n1.0\n0.000000 3.942259 11.913469\n3.857897 0.000000 11.913469\n3.857897 3.942259 0.000000\nBa Y Cu Pd O\n4 2 5 1 14\ndirect\n0.092186 0.092186 0.407814 Ba\n0.592186 0.592186 0.907814 Ba\n0.407814 0.407814 0.092186 Ba\n0.907814 0.907814 0.592186 Ba\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.678473 0.678473 0.321527 Cu\n0.178304 0.178304 0.821696 Cu\n0.821696 0.821696 0.178304 Cu\n0.321527 0.321527 0.678473 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Pd\n0.584786 0.584786 0.415214 O\n0.080116 0.080116 0.919884 O\n0.919884 0.919884 0.080116 O\n0.415214 0.415214 0.584786 O\n0.240322 0.759678 0.240322 O\n0.759678 0.240322 0.759678 O\n0.439310 0.940730 0.560690 O\n0.940730 0.439310 0.059270 O\n0.560690 0.059270 0.439310 O\n0.059270 0.560690 0.940730 O\n0.940429 0.439153 0.560847 O\n0.439153 0.940429 0.059571 O\n0.059571 0.560847 0.439153 O\n0.560847 0.059571 0.940429 O\n",
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{
"id": "mp-1220848",
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"structure_string": "Nd12 Ni28 P20\n1.0\n3.923499 0.000000 0.000000\n0.000000 16.555055 0.000000\n0.000000 8.266809 14.368757\nNd Ni P\n12 28 20\ndirect\n0.000000 0.383838 0.440781 Nd\n0.000000 0.441063 0.175853 Nd\n0.000000 0.175146 0.384058 Nd\n0.500000 0.616385 0.558413 Nd\n0.500000 0.559108 0.824812 Nd\n0.500000 0.824575 0.616369 Nd\n0.000000 0.119593 0.646972 Nd\n0.000000 0.646604 0.233862 Nd\n0.000000 0.235855 0.120337 Nd\n0.500000 0.878465 0.355309 Nd\n0.500000 0.354279 0.765288 Nd\n0.500000 0.766129 0.880129 Nd\n0.000000 0.300338 0.656498 Ni\n0.000000 0.657816 0.042641 Ni\n0.000000 0.041537 0.301928 Ni\n0.500000 0.696441 0.346670 Ni\n0.500000 0.344088 0.957792 Ni\n0.500000 0.956788 0.696797 Ni\n0.000000 0.932524 0.825993 Ni\n0.000000 0.825411 0.241850 Ni\n0.000000 0.248532 0.926310 Ni\n0.500000 0.074219 0.175344 Ni\n0.500000 0.176220 0.751375 Ni\n0.500000 0.750312 0.073803 Ni\n0.000000 0.986955 0.565610 Ni\n0.000000 0.565590 0.447222 Ni\n0.000000 0.446746 0.986697 Ni\n0.500000 0.013530 0.432962 Ni\n0.500000 0.433635 0.552848 Ni\n0.500000 0.553821 0.013972 Ni\n0.000000 0.716771 0.774096 Ni\n0.000000 0.774152 0.508930 Ni\n0.000000 0.509912 0.716201 Ni\n0.500000 0.284145 0.225711 Ni\n0.500000 0.225707 0.491180 Ni\n0.500000 0.490912 0.283364 Ni\n0.000000 0.088511 0.058683 Ni\n0.500000 0.941216 0.149612 Ni\n0.500000 0.149956 0.910298 Ni\n0.500000 0.905310 0.937867 Ni\n0.000000 0.667079 0.666371 P\n0.500000 0.333280 0.333455 P\n0.000000 0.819641 0.982644 P\n0.000000 0.978313 0.202299 P\n0.000000 0.198190 0.817891 P\n0.500000 0.182070 0.021107 P\n0.500000 0.019048 0.795215 P\n0.500000 0.795343 0.186061 P\n0.000000 0.872649 0.723104 P\n0.000000 0.723112 0.404397 P\n0.000000 0.405724 0.871451 P\n0.500000 0.128723 0.277132 P\n0.500000 0.277277 0.594801 P\n0.500000 0.594462 0.128494 P\n0.000000 0.608886 0.928982 P\n0.000000 0.928703 0.462630 P\n0.000000 0.462661 0.608807 P\n0.500000 0.392363 0.071077 P\n0.500000 0.070797 0.538031 P\n0.500000 0.537745 0.390914 P\n",
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{
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"structure_string": "Mn1 Al2 Tc1\n1.0\n0.000000 3.035861 3.035861\n3.035861 0.000000 3.035861\n3.035861 3.035861 0.000000\nMn Al Tc\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Tc\n",
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{
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"structure_string": "Ca1 Sm4 H4 O8\n1.0\n5.583052 0.085026 0.000000\n0.185831 11.131173 0.000000\n0.000000 0.000000 3.630977\nCa Sm H O\n1 4 4 8\ndirect\n0.559682 0.972384 0.250000 Ca\n0.079737 0.846424 0.250000 Sm\n0.388117 0.354254 0.250000 Sm\n0.611784 0.643904 0.750000 Sm\n0.910067 0.145188 0.750000 Sm\n0.166335 0.596424 0.250000 H\n0.328749 0.128623 0.250000 H\n0.636762 0.870358 0.750000 H\n0.828827 0.401459 0.750000 H\n0.187057 0.075519 0.250000 O\n0.155660 0.310375 0.750000 O\n0.394267 0.834519 0.750000 O\n0.339553 0.572167 0.250000 O\n0.657932 0.428028 0.750000 O\n0.641350 0.185542 0.250000 O\n0.854368 0.675466 0.250000 O\n0.809753 0.911748 0.750000 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"Sm",
"H",
"O"
],
"chemical_system": "Ca-H-O-Sm",
"density": 5.693888881047476,
"density_atomic": 0.07535693924376163,
"volume": 225.5930266091232,
"volume_molar": 7.991488004203325,
"formula_full": "Ca1 Sm4 H4 O8",
"formula_reduced": "CaSm4(HO2)4",
"formula_anonymous": "AB4C4D8",
"energy": -117.17508556,
"energy_per_atom": -6.892652091764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.67908556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.484000Z",
"spacegroup": 6
},
{
"id": "mp-1216367",
"created_at": "2022-09-04T14:46:01.665674Z",
"structure_string": "Y6 Co3 Ni15\n1.0\n16.264367 -2.486111 0.000000\n16.264367 2.486111 0.000000\n15.884349 0.000000 4.289269\nY Co Ni\n6 3 15\ndirect\n0.569866 0.569866 0.569866 Y\n0.069914 0.069914 0.069914 Y\n0.930037 0.930037 0.930037 Y\n0.430079 0.430079 0.430079 Y\n0.999961 0.999961 0.999961 Y\n0.500047 0.500047 0.500047 Y\n0.333449 0.333449 0.333449 Co\n0.249954 0.249954 0.249954 Co\n0.750137 0.750137 0.750137 Co\n0.041053 0.540748 0.041053 Ni\n0.540660 0.040617 0.540660 Ni\n0.540748 0.041053 0.041053 Ni\n0.040617 0.540660 0.540660 Ni\n0.041053 0.041053 0.540748 Ni\n0.540660 0.540660 0.040617 Ni\n0.458734 0.960359 0.458734 Ni\n0.958896 0.459425 0.958896 Ni\n0.960359 0.458734 0.458734 Ni\n0.459425 0.958896 0.958896 Ni\n0.458734 0.458734 0.960359 Ni\n0.958896 0.958896 0.459425 Ni\n0.666662 0.666662 0.666662 Ni\n0.166755 0.166755 0.166755 Ni\n0.833304 0.833304 0.833304 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Co",
"Ni"
],
"chemical_system": "Co-Ni-Y",
"density": 7.614630935281341,
"density_atomic": 0.06918951426928915,
"volume": 346.87337024206823,
"volume_molar": 8.703834422888875,
"formula_full": "Y6 Co3 Ni15",
"formula_reduced": "Y2CoNi5",
"formula_anonymous": "AB2C5",
"energy": -155.08075955,
"energy_per_atom": -6.461698314583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -155.08075955,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.5539914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.269000Z",
"spacegroup": 160
}
]
}