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{
"id": "mp-1376543",
"created_at": "2022-09-04T14:43:14.141747Z",
"structure_string": "Mg4 Ta2 Ag2 O12\n1.0\n7.406075 0.000000 0.000000\n0.000000 5.638930 0.000000\n0.000000 1.299161 5.590385\nMg Ta Ag O\n4 2 2 12\ndirect\n0.750000 0.960926 0.069918 Mg\n0.750000 0.469620 0.543160 Mg\n0.250000 0.530380 0.456840 Mg\n0.250000 0.039074 0.930082 Mg\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.438976 0.151226 0.155705 O\n0.573250 0.721082 0.373356 O\n0.561024 0.848774 0.844295 O\n0.073250 0.278918 0.626644 O\n0.250000 0.852966 0.561146 O\n0.426750 0.278918 0.626644 O\n0.926750 0.721082 0.373356 O\n0.061024 0.151226 0.155705 O\n0.750000 0.362393 0.908684 O\n0.938976 0.848774 0.844295 O\n0.250000 0.637607 0.091316 O\n0.750000 0.147034 0.438854 O\n",
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"spacegroup": 11
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{
"id": "mp-1239197",
"created_at": "2022-09-04T14:43:14.189732Z",
"structure_string": "Ta1 Cr3 Ag2 S8\n1.0\n6.967356 0.000000 0.000000\n0.000000 6.016823 0.000000\n0.000000 0.119747 6.506481\nTa Cr Ag S\n1 3 2 8\ndirect\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.500000 Cr\n0.250012 0.000000 0.500000 Cr\n0.749988 0.000000 0.500000 Cr\n0.255114 0.000000 0.000000 Ag\n0.744886 0.000000 0.000000 Ag\n0.254609 0.328704 0.712403 S\n0.745391 0.328704 0.712403 S\n0.500000 0.828956 0.701927 S\n0.000000 0.832346 0.715992 S\n0.500000 0.171044 0.298073 S\n0.000000 0.167654 0.284008 S\n0.745391 0.671296 0.287597 S\n0.254609 0.671296 0.287597 S\n",
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],
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"density": 4.926285595928665,
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"volume": 272.7604531502081,
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"formula_full": "Ta1 Cr3 Ag2 S8",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:36:06.970000Z",
"spacegroup": 10
},
{
"id": "mp-1245688",
"created_at": "2022-09-04T14:43:14.070854Z",
"structure_string": "Si14 Pd2 N20\n1.0\n6.759553 0.000000 0.089008\n0.000000 6.927412 0.000000\n-2.484657 0.000000 9.421166\nSi Pd N\n14 2 20\ndirect\n0.542186 0.981733 0.823934 Si\n0.542186 0.018267 0.323934 Si\n0.355413 0.020013 0.021831 Si\n0.355413 0.979987 0.521831 Si\n0.114447 0.403405 0.074046 Si\n0.114447 0.596595 0.574046 Si\n0.654510 0.363537 0.987221 Si\n0.654510 0.636463 0.487221 Si\n0.845923 0.618815 0.810095 Si\n0.845923 0.381185 0.310095 Si\n0.297421 0.621009 0.881456 Si\n0.297421 0.378991 0.381456 Si\n0.483679 0.367829 0.685630 Si\n0.483679 0.632171 0.185630 Si\n0.979229 0.903862 0.689012 Pd\n0.979229 0.096138 0.189012 Pd\n0.748013 0.844976 0.813485 N\n0.748013 0.155024 0.313485 N\n0.550753 0.140024 0.966493 N\n0.550753 0.859976 0.466493 N\n0.327984 0.867801 0.870967 N\n0.327984 0.132199 0.370967 N\n0.161536 0.163958 0.045588 N\n0.161536 0.836042 0.545588 N\n0.285950 0.502616 0.723481 N\n0.285950 0.497384 0.223481 N\n0.450828 0.120364 0.671631 N\n0.450828 0.879636 0.171631 N\n0.878083 0.381364 0.126739 N\n0.878083 0.618636 0.626739 N\n0.075277 0.568525 0.934414 N\n0.075277 0.431475 0.434414 N\n0.697065 0.419390 0.821947 N\n0.697065 0.580610 0.321947 N\n0.494002 0.539916 0.021329 N\n0.494002 0.460084 0.521329 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Pd",
"N"
],
"chemical_system": "N-Pd-Si",
"density": 3.324048859147209,
"density_atomic": 0.08132110446781803,
"volume": 442.6895113585997,
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"formula_full": "Si14 Pd2 N20",
"formula_reduced": "Si7PdN10",
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"energy": -288.13527302,
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"updated_at": "2021-11-28T01:36:08.947000Z",
"spacegroup": 7
},
{
"id": "mp-1227212",
"created_at": "2022-09-04T14:43:14.088156Z",
"structure_string": "Ce2 Mn22 C3\n1.0\n0.010526 0.000000 6.525701\n-5.051636 4.943877 3.254333\n-5.062162 -4.943877 -3.271368\nCe Mn C\n2 22 3\ndirect\n0.382076 0.748696 0.248696 Ce\n0.617924 0.251304 0.751304 Ce\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.120071 0.248164 0.748164 Mn\n0.879929 0.751836 0.251836 Mn\n0.175137 0.177037 0.416512 Mn\n0.435663 0.916512 0.677037 Mn\n0.852375 0.824189 0.919287 Mn\n0.257276 0.419287 0.324189 Mn\n0.188253 0.574369 0.832081 Mn\n0.430541 0.332081 0.074369 Mn\n0.849189 0.089328 0.172545 Mn\n0.265972 0.672545 0.589328 Mn\n0.824863 0.822963 0.583488 Mn\n0.564337 0.083488 0.322963 Mn\n0.147625 0.175811 0.080713 Mn\n0.742724 0.580713 0.675811 Mn\n0.811747 0.425631 0.167919 Mn\n0.569459 0.667919 0.925631 Mn\n0.150811 0.910672 0.827455 Mn\n0.734028 0.327455 0.410672 Mn\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 27,
"nelements": 3,
"elements": [
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"Mn",
"C"
],
"chemical_system": "C-Ce-Mn",
"density": 7.7603775130199315,
"density_atomic": 0.08274768268792874,
"volume": 326.29312535345196,
"volume_molar": 7.277715295921528,
"formula_full": "Ce2 Mn22 C3",
"formula_reduced": "Ce2Mn22C3",
"formula_anonymous": "A2B3C22",
"energy": -242.66397699,
"energy_per_atom": -8.987554703333334,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:10.616000Z",
"spacegroup": 12
},
{
"id": "mp-1096388",
"created_at": "2022-09-04T14:43:14.121705Z",
"structure_string": "Tl1 Sn1 Pb2\n1.0\n-5.594027 6.049204 8.592358\n5.594027 -6.049204 8.592358\n5.594027 6.049204 -8.592358\nTl Sn Pb\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Sn\n0.774118 0.000000 0.774119 Pb\n0.225881 0.000000 0.225882 Pb\n",
"nsites": 4,
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"elements": [
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"Sn",
"Pb"
],
"chemical_system": "Pb-Sn-Tl",
"density": 1.052960386517831,
"density_atomic": 0.00343925872384507,
"volume": 1163.0413182547734,
"volume_molar": 175.0999632056551,
"formula_full": "Tl1 Sn1 Pb2",
"formula_reduced": "TlSnPb2",
"formula_anonymous": "ABC2",
"energy": -9.00082164,
"energy_per_atom": -2.25020541,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:07.911000Z",
"spacegroup": 71
},
{
"id": "mp-1102922",
"created_at": "2022-09-04T14:43:14.140795Z",
"structure_string": "Eu4 Zn2 Ge6\n1.0\n4.234084 4.511032 0.000000\n-4.234084 4.511032 0.000000\n0.000000 4.502128 7.347476\nEu Zn Ge\n4 2 6\ndirect\n0.756866 0.756866 0.000795 Eu\n0.243134 0.243134 0.999205 Eu\n0.751226 0.248774 0.500000 Eu\n0.248774 0.751226 0.500000 Eu\n0.309332 0.309332 0.331839 Zn\n0.690668 0.690668 0.668161 Zn\n0.199642 0.199642 0.662900 Ge\n0.800359 0.800359 0.337100 Ge\n0.798993 0.305203 0.831715 Ge\n0.694797 0.201007 0.168285 Ge\n0.201007 0.694797 0.168285 Ge\n0.305203 0.798993 0.831715 Ge\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Eu-Ge-Zn",
"density": 6.948702941449963,
"density_atomic": 0.04275409290375303,
"volume": 280.6748824495963,
"volume_molar": 14.085530415899354,
"formula_full": "Eu4 Zn2 Ge6",
"formula_reduced": "Eu2ZnGe3",
"formula_anonymous": "AB2C3",
"energy": -78.0053166,
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"updated_at": "2021-11-28T01:36:11.043000Z",
"spacegroup": 12
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{
"id": "mp-6726",
"created_at": "2022-09-04T14:43:14.146555Z",
"structure_string": "Cs4 Li4 S4 O16\n1.0\n9.160102 0.000000 0.000000\n0.000000 5.498662 0.000000\n0.000000 5.456027 9.491181\nCs Li S O\n4 4 4 16\ndirect\n0.500472 0.957971 0.784510 Cs\n0.000472 0.042029 0.715490 Cs\n0.499528 0.042029 0.215490 Cs\n0.999528 0.957971 0.284510 Cs\n0.825303 0.339648 0.914134 Li\n0.325303 0.660352 0.585866 Li\n0.174697 0.660352 0.085866 Li\n0.674697 0.339648 0.414134 Li\n0.699896 0.670960 0.582812 S\n0.199896 0.329040 0.917188 S\n0.300104 0.329040 0.417188 S\n0.800104 0.670960 0.082812 S\n0.754555 0.464983 0.541968 O\n0.254555 0.535017 0.958032 O\n0.245445 0.535017 0.458032 O\n0.745445 0.464983 0.041968 O\n0.961796 0.654800 0.094427 O\n0.461796 0.345200 0.405573 O\n0.038204 0.345200 0.905573 O\n0.538204 0.654800 0.594427 O\n0.754247 0.959696 0.973116 O\n0.254247 0.040304 0.526884 O\n0.245753 0.040304 0.026884 O\n0.745753 0.959696 0.473116 O\n0.735849 0.606052 0.220869 O\n0.235849 0.393948 0.279131 O\n0.264151 0.393948 0.779131 O\n0.764151 0.606052 0.720869 O\n",
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"elements": [
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"density": 3.277752098284065,
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"volume": 478.0546973635921,
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"formula_full": "Cs4 Li4 S4 O16",
"formula_reduced": "CsLiSO4",
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"energy": -171.42190435999998,
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"spacegroup": 14
},
{
"id": "mp-542135",
"created_at": "2022-09-04T14:43:14.164982Z",
"structure_string": "Mo8 N4 Cl28\n1.0\n9.490195 0.000000 0.000000\n-2.156833 9.940219 0.000000\n-4.189523 -3.827967 12.497156\nMo N Cl\n8 4 28\ndirect\n0.062010 0.938007 0.731392 Mo\n0.937990 0.061993 0.268608 Mo\n0.847297 0.571862 0.679150 Mo\n0.152703 0.428138 0.320850 Mo\n0.615176 0.400284 0.817276 Mo\n0.384824 0.599716 0.182724 Mo\n0.469402 0.108657 0.769000 Mo\n0.530598 0.891343 0.231000 Mo\n0.253350 0.013451 0.753070 N\n0.746650 0.986549 0.246930 N\n0.744012 0.495549 0.746959 N\n0.255988 0.504451 0.253041 N\n0.948261 0.049611 0.617224 Cl\n0.051739 0.950389 0.382776 Cl\n0.049741 0.070139 0.883895 Cl\n0.950259 0.929861 0.116105 Cl\n0.026690 0.735039 0.591130 Cl\n0.973310 0.264961 0.408870 Cl\n0.077973 0.755980 0.833250 Cl\n0.922027 0.244020 0.166750 Cl\n0.755154 0.773589 0.690174 Cl\n0.244846 0.226411 0.309826 Cl\n0.020503 0.444331 0.690438 Cl\n0.979497 0.555669 0.309562 Cl\n0.685178 0.457519 0.508342 Cl\n0.314822 0.542481 0.491658 Cl\n0.500277 0.577286 0.813465 Cl\n0.499723 0.422714 0.186535 Cl\n0.801544 0.491485 0.983869 Cl\n0.198456 0.508515 0.016131 Cl\n0.728830 0.214696 0.768232 Cl\n0.271170 0.785304 0.231768 Cl\n0.394338 0.256119 0.647748 Cl\n0.605662 0.743881 0.352252 Cl\n0.435317 0.293151 0.896978 Cl\n0.564683 0.706849 0.103022 Cl\n0.428042 0.934906 0.617922 Cl\n0.571958 0.065094 0.382078 Cl\n0.581781 0.013319 0.896818 Cl\n0.418219 0.986681 0.103182 Cl\n",
"nsites": 40,
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"elements": [
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"N",
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"chemical_system": "Cl-Mo-N",
"density": 2.558219786691474,
"density_atomic": 0.03392951965311281,
"volume": 1178.9144205090524,
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"formula_full": "Mo8 N4 Cl28",
"formula_reduced": "Mo2NCl7",
"formula_anonymous": "AB2C7",
"energy": -221.29020115,
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"updated_at": "2021-11-28T01:36:16.255000Z",
"spacegroup": 2
},
{
"id": "mp-1024989",
"created_at": "2022-09-04T14:43:14.125020Z",
"structure_string": "Y1 B2 Pd2 C1\n1.0\n-1.895170 1.895170 5.379599\n1.895170 -1.895170 5.379599\n1.895170 1.895170 -5.379599\nY B Pd C\n1 2 2 1\ndirect\n0.500000 0.500000 0.000000 Y\n0.137167 0.137167 0.000000 B\n0.862833 0.862833 0.000000 B\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.000000 0.000000 0.000000 C\n",
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"density": 7.205732549599368,
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"volume": 77.28696292032446,
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"formula_full": "Y1 B2 Pd2 C1",
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"energy": -42.37854949,
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"spacegroup": 139
},
{
"id": "mp-1023005",
"created_at": "2022-09-04T14:43:14.148266Z",
"structure_string": "Mg12 Mn2 Si2\n1.0\n4.788625 0.000000 0.000000\n0.000000 6.189486 0.000000\n0.000000 0.000000 10.608603\nMg Mn Si\n12 2 2\ndirect\n0.000000 0.255290 0.086363 Mg\n0.000000 0.744710 0.086363 Mg\n0.000000 0.500000 0.834230 Mg\n0.500000 0.241337 0.911239 Mg\n0.500000 0.758663 0.911239 Mg\n0.500000 0.500000 0.666736 Mg\n0.000000 0.755290 0.586363 Mg\n0.000000 0.244710 0.586363 Mg\n0.000000 0.000000 0.334230 Mg\n0.500000 0.741337 0.411239 Mg\n0.500000 0.258663 0.411239 Mg\n0.500000 0.000000 0.166736 Mg\n0.000000 0.500000 0.322586 Mn\n0.000000 0.000000 0.822586 Mn\n0.500000 0.500000 0.181245 Si\n0.500000 0.000000 0.681245 Si\n",
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"volume": 314.4297358185442,
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"formula_full": "Mg12 Mn2 Si2",
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"updated_at": "2021-11-28T01:36:06.221000Z",
"spacegroup": 38
},
{
"id": "mp-3034",
"created_at": "2022-09-04T14:43:14.167474Z",
"structure_string": "Mg2 Al4 Cu2\n1.0\n1.999902 -4.647082 0.000000\n1.999902 4.647082 0.000000\n0.000000 0.000000 7.131249\nMg Al Cu\n2 4 2\ndirect\n0.935059 0.064941 0.750000 Mg\n0.064941 0.935059 0.250000 Mg\n0.644005 0.355995 0.945188 Al\n0.644005 0.355995 0.554812 Al\n0.355995 0.644005 0.054812 Al\n0.355995 0.644005 0.445188 Al\n0.220497 0.779503 0.750000 Cu\n0.779503 0.220497 0.250000 Cu\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Al",
"Cu"
],
"chemical_system": "Al-Cu-Mg",
"density": 3.5531520227447717,
"density_atomic": 0.06035390012760252,
"volume": 132.5515001198944,
"volume_molar": 9.978047395889512,
"formula_full": "Mg2 Al4 Cu2",
"formula_reduced": "MgAl2Cu",
"formula_anonymous": "ABC2",
"energy": -27.84053596,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -27.84053596,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:14.610000Z",
"spacegroup": 63
},
{
"id": "mp-21795",
"created_at": "2022-09-04T14:43:14.215765Z",
"structure_string": "Yb4 Ga32 Co8\n1.0\n3.990199 0.000000 0.000000\n0.000000 12.379623 0.000000\n0.000000 0.000000 14.380104\nYb Ga Co\n4 32 8\ndirect\n0.000000 0.156716 0.819297 Yb\n0.000000 0.843284 0.180703 Yb\n0.000000 0.656716 0.680703 Yb\n0.000000 0.343284 0.319297 Yb\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.331051 0.489159 Ga\n0.500000 0.668949 0.510841 Ga\n0.500000 0.831051 0.010841 Ga\n0.500000 0.168949 0.989159 Ga\n0.500000 0.020563 0.133882 Ga\n0.500000 0.979437 0.866118 Ga\n0.500000 0.520563 0.366118 Ga\n0.500000 0.479437 0.633882 Ga\n0.500000 0.239080 0.177372 Ga\n0.500000 0.760920 0.822628 Ga\n0.500000 0.739080 0.322628 Ga\n0.500000 0.260920 0.677372 Ga\n0.500000 0.449328 0.183667 Ga\n0.500000 0.550672 0.816333 Ga\n0.500000 0.949328 0.316333 Ga\n0.500000 0.050672 0.683667 Ga\n0.500000 0.166727 0.377931 Ga\n0.500000 0.833273 0.622069 Ga\n0.500000 0.666727 0.122069 Ga\n0.500000 0.333273 0.877931 Ga\n0.000000 0.338137 0.045120 Ga\n0.000000 0.661863 0.954880 Ga\n0.000000 0.838137 0.454880 Ga\n0.000000 0.161863 0.545120 Ga\n0.000000 0.099778 0.254866 Ga\n0.000000 0.900222 0.745134 Ga\n0.000000 0.599778 0.245134 Ga\n0.000000 0.400222 0.754866 Ga\n0.000000 0.034002 0.406436 Co\n0.000000 0.348071 0.597482 Co\n0.000000 0.651929 0.402518 Co\n0.000000 0.848071 0.902518 Co\n0.000000 0.151929 0.097482 Co\n0.000000 0.965998 0.593564 Co\n0.000000 0.534002 0.093564 Co\n0.000000 0.465998 0.906436 Co\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Ga-Yb",
"density": 7.935866835732797,
"density_atomic": 0.061942492207677335,
"volume": 710.336288253938,
"volume_molar": 9.72214798818443,
"formula_full": "Yb4 Ga32 Co8",
"formula_reduced": "Yb(Ga4Co)2",
"formula_anonymous": "AB2C8",
"energy": -176.47361624000004,
"energy_per_atom": -4.010764005454546,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -176.47361624000004,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0058771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.614000Z",
"spacegroup": 55
}
]
}