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{
"id": "mp-1104225",
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"structure_string": "Lu3 Ga9 Pd2\n1.0\n-2.134760 4.730394 6.205583\n2.134760 -4.730394 6.205583\n2.134760 4.730394 -6.205583\nLu Ga Pd\n3 9 2\ndirect\n0.500000 0.500000 0.000000 Lu\n0.200226 0.200226 0.000000 Lu\n0.799774 0.799774 0.000000 Lu\n0.645792 0.363179 0.282613 Ga\n0.354208 0.636821 0.717387 Ga\n0.080566 0.363179 0.717387 Ga\n0.919434 0.636821 0.282613 Ga\n0.522805 0.155057 0.367747 Ga\n0.477195 0.844943 0.632253 Ga\n0.787310 0.155057 0.632253 Ga\n0.212690 0.844943 0.367747 Ga\n0.000000 0.500000 0.500000 Ga\n0.180998 0.000000 0.180998 Pd\n0.819002 0.000000 0.819002 Pd\n",
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{
"id": "mp-1080619",
"created_at": "2022-09-04T14:43:51.814725Z",
"structure_string": "Tm2 Zn2 Sn4\n1.0\n4.340705 0.000000 0.000000\n0.000000 4.340705 0.000000\n0.000000 0.000000 9.792093\nTm Zn Sn\n2 2 4\ndirect\n0.000000 0.500000 0.750473 Tm\n0.500000 0.000000 0.249527 Tm\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.310951 Sn\n0.500000 0.000000 0.689049 Sn\n",
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},
{
"id": "mp-1193123",
"created_at": "2022-09-04T14:43:52.012824Z",
"structure_string": "La4 Sn16 Rh8\n1.0\n4.592811 0.000000 0.000000\n0.000000 7.217325 0.000000\n0.000000 0.000000 18.722519\nLa Sn Rh\n4 16 8\ndirect\n0.250000 0.998413 0.858096 La\n0.250000 0.501587 0.358096 La\n0.750000 0.001587 0.141904 La\n0.750000 0.498413 0.641904 La\n0.250000 0.304518 0.182076 Sn\n0.250000 0.195482 0.682076 Sn\n0.750000 0.695482 0.817924 Sn\n0.750000 0.804518 0.317924 Sn\n0.250000 0.720826 0.194332 Sn\n0.250000 0.779174 0.694332 Sn\n0.750000 0.279174 0.805668 Sn\n0.750000 0.220826 0.305668 Sn\n0.250000 0.861680 0.030935 Sn\n0.250000 0.638320 0.530935 Sn\n0.750000 0.138320 0.969065 Sn\n0.750000 0.361680 0.469065 Sn\n0.250000 0.515522 0.931717 Sn\n0.250000 0.984478 0.431717 Sn\n0.750000 0.484478 0.068283 Sn\n0.750000 0.015522 0.568283 Sn\n0.250000 0.249380 0.034705 Rh\n0.250000 0.250620 0.534705 Rh\n0.750000 0.750620 0.965295 Rh\n0.750000 0.749380 0.465295 Rh\n0.250000 0.018170 0.286470 Rh\n0.250000 0.481830 0.786470 Rh\n0.750000 0.981830 0.713530 Rh\n0.750000 0.518170 0.213530 Rh\n",
"nsites": 28,
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"elements": [
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"formula_full": "La4 Sn16 Rh8",
"formula_reduced": "La(Sn2Rh)2",
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"spacegroup": 62
},
{
"id": "mp-1002115",
"created_at": "2022-09-04T14:43:52.023785Z",
"structure_string": "La2 Pd2\n1.0\n1.986772 -5.563599 0.000000\n1.986772 5.563599 0.000000\n0.000000 0.000000 4.694310\nLa Pd\n2 2\ndirect\n0.864330 0.135670 0.750000 La\n0.135670 0.864330 0.250000 La\n0.586886 0.413114 0.750000 Pd\n0.413114 0.586886 0.250000 Pd\n",
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"density": 7.850839881397315,
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"formula_full": "La2 Pd2",
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"updated_at": "2021-11-28T01:36:36.044000Z",
"spacegroup": 63
},
{
"id": "mp-567373",
"created_at": "2022-09-04T14:43:52.065191Z",
"structure_string": "La2 C2 N4 Cl2\n1.0\n4.038459 0.000000 0.000000\n0.000000 5.363572 0.000000\n0.000000 1.369659 7.505808\nLa C N Cl\n2 2 4 2\ndirect\n0.750000 0.822772 0.735918 La\n0.250000 0.177228 0.264082 La\n0.750000 0.653084 0.358249 C\n0.250000 0.346916 0.641751 C\n0.250000 0.568238 0.660771 N\n0.250000 0.122609 0.618451 N\n0.750000 0.877391 0.381549 N\n0.750000 0.431762 0.339229 N\n0.750000 0.254783 0.958007 Cl\n0.250000 0.745217 0.041993 Cl\n",
"nsites": 10,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "C-Cl-La-N",
"density": 4.3792659671215155,
"density_atomic": 0.0615081629271379,
"volume": 162.58004668170506,
"volume_molar": 9.790799258845988,
"formula_full": "La2 C2 N4 Cl2",
"formula_reduced": "LaCN2Cl",
"formula_anonymous": "ABCD2",
"energy": -80.49196244,
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"updated_at": "2021-11-28T01:36:35.102000Z",
"spacegroup": 11
},
{
"id": "mp-20116",
"created_at": "2022-09-04T14:43:43.686745Z",
"structure_string": "Tl3 Ir1 N6 O12\n1.0\n0.000000 5.381816 5.381816\n5.381816 0.000000 5.381816\n5.381816 5.381816 0.000000\nTl Ir N O\n3 1 6 12\ndirect\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ir\n0.187097 0.187097 0.812903 N\n0.812903 0.187097 0.812903 N\n0.812903 0.812903 0.187097 N\n0.812903 0.187097 0.187097 N\n0.187097 0.812903 0.187097 N\n0.187097 0.812903 0.812903 N\n0.586332 0.413668 0.000000 O\n0.586332 0.000000 0.413668 O\n0.586332 0.000000 0.000000 O\n0.000000 0.000000 0.586332 O\n0.413668 0.000000 0.000000 O\n0.413668 0.000000 0.586332 O\n0.000000 0.413668 0.000000 O\n0.000000 0.000000 0.413668 O\n0.413668 0.586332 0.000000 O\n0.000000 0.586332 0.413668 O\n0.000000 0.413668 0.586332 O\n0.000000 0.586332 0.000000 O\n",
"nsites": 22,
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"elements": [
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"N",
"O"
],
"chemical_system": "Ir-N-O-Tl",
"density": 5.759952346086898,
"density_atomic": 0.07056773020252023,
"volume": 311.75722864916946,
"volume_molar": 8.533845063058196,
"formula_full": "Tl3 Ir1 N6 O12",
"formula_reduced": "Tl3Ir(NO2)6",
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"energy": -103.11790834,
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"updated_at": "2021-11-28T01:36:11.965000Z",
"spacegroup": 225
},
{
"id": "mp-560303",
"created_at": "2022-09-04T14:43:43.744435Z",
"structure_string": "Ba2 Ca4 C4 O12 F4\n1.0\n2.969351 -6.323585 0.000000\n2.969351 6.323585 0.000000\n0.000000 0.000000 9.559778\nBa Ca C O F\n2 4 4 12 4\ndirect\n0.001214 0.001214 0.750000 Ba\n0.998786 0.998786 0.250000 Ba\n0.646375 0.353625 0.000000 Ca\n0.646375 0.353625 0.500000 Ca\n0.353625 0.646375 0.500000 Ca\n0.353625 0.646375 0.000000 Ca\n0.902023 0.408690 0.750000 C\n0.591310 0.097977 0.250000 C\n0.408690 0.902023 0.750000 C\n0.097977 0.591310 0.250000 C\n0.042536 0.637145 0.132238 O\n0.637145 0.042536 0.367762 O\n0.362855 0.957464 0.632238 O\n0.362855 0.957464 0.867762 O\n0.957464 0.362855 0.632238 O\n0.222311 0.509679 0.250000 O\n0.777689 0.490321 0.750000 O\n0.509679 0.222311 0.250000 O\n0.637145 0.042536 0.132238 O\n0.957464 0.362855 0.867762 O\n0.042536 0.637145 0.367762 O\n0.490321 0.777689 0.750000 O\n0.735149 0.735149 0.006076 F\n0.735149 0.735149 0.493924 F\n0.264851 0.264851 0.506076 F\n0.264851 0.264851 0.993924 F\n",
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"volume": 359.00682167367637,
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"formula_full": "Ba2 Ca4 C4 O12 F4",
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{
"id": "mp-9225",
"created_at": "2022-09-04T14:43:41.232912Z",
"structure_string": "Sc4 Si4 Pt4\n1.0\n4.148859 0.000000 0.000000\n0.000000 6.617836 0.000000\n0.000000 0.000000 7.355886\nSc Si Pt\n4 4 4\ndirect\n0.750000 0.501082 0.799071 Sc\n0.250000 0.998918 0.299071 Sc\n0.750000 0.001082 0.700929 Sc\n0.250000 0.498918 0.200929 Sc\n0.250000 0.806546 0.905871 Si\n0.250000 0.306546 0.594129 Si\n0.750000 0.193454 0.094129 Si\n0.750000 0.693454 0.405871 Si\n0.250000 0.699251 0.583751 Pt\n0.250000 0.199251 0.916249 Pt\n0.750000 0.800749 0.083751 Pt\n0.750000 0.300749 0.416249 Pt\n",
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"formula_full": "Sc4 Si4 Pt4",
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{
"id": "mp-1065290",
"created_at": "2022-09-04T14:43:43.886358Z",
"structure_string": "Nd1 Rh3\n1.0\n2.655607 -4.599647 0.000000\n2.655607 4.599647 0.000000\n0.000000 0.000000 3.082955\nNd Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
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"volume": 75.31569517938564,
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"formula_full": "Nd1 Rh3",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:36:15.191000Z",
"spacegroup": 191
},
{
"id": "mp-1194642",
"created_at": "2022-09-04T14:43:41.952259Z",
"structure_string": "Fe4 H16 C12 O32\n1.0\n5.609659 -0.111427 -0.746491\n-1.166382 13.755040 -0.435985\n-0.085588 -0.022617 9.083736\nFe H C O\n4 16 12 32\ndirect\n0.517540 0.856714 0.760008 Fe\n0.482418 0.143311 0.239952 Fe\n0.517600 0.356911 0.759711 Fe\n0.482320 0.643092 0.240258 Fe\n0.222927 0.443376 0.564551 H\n0.222927 0.943316 0.564671 H\n0.777064 0.056682 0.435333 H\n0.777050 0.556623 0.435450 H\n0.233149 0.997147 0.735115 H\n0.233172 0.497202 0.735047 H\n0.766815 0.502794 0.264958 H\n0.766838 0.002847 0.264889 H\n0.832147 0.062217 0.693862 H\n0.832178 0.562214 0.693970 H\n0.167826 0.437786 0.306044 H\n0.167861 0.937782 0.306147 H\n0.996470 0.145518 0.633156 H\n0.996359 0.645542 0.633179 H\n0.003644 0.354456 0.366829 H\n0.003542 0.854476 0.366845 H\n0.876820 0.468146 0.990484 C\n0.876876 0.968127 0.990549 C\n0.123128 0.031872 0.009471 C\n0.123172 0.531847 0.009524 C\n0.616164 0.280168 0.486395 C\n0.615846 0.780045 0.486568 C\n0.384167 0.219953 0.513428 C\n0.383853 0.719833 0.513609 C\n0.609961 0.225301 0.983007 C\n0.609849 0.725167 0.983140 C\n0.390163 0.274833 0.016847 C\n0.390056 0.774706 0.016982 C\n0.798438 0.433054 0.100424 O\n0.798630 0.933044 0.100544 O\n0.201377 0.066950 0.899470 O\n0.201564 0.566937 0.899584 O\n0.772551 0.457530 0.853480 O\n0.772508 0.957485 0.853570 O\n0.227497 0.042520 0.146446 O\n0.227432 0.542465 0.146527 O\n0.704347 0.346905 0.583121 O\n0.704083 0.846763 0.583278 O\n0.295941 0.153242 0.416710 O\n0.295669 0.653096 0.416890 O\n0.701654 0.258253 0.369512 O\n0.701338 0.758136 0.369665 O\n0.298677 0.241860 0.630337 O\n0.298366 0.741752 0.630494 O\n0.696392 0.249501 0.867210 O\n0.696321 0.749393 0.867358 O\n0.303698 0.250609 0.132634 O\n0.303618 0.750502 0.132780 O\n0.312870 0.335926 0.925286 O\n0.312858 0.835840 0.925449 O\n0.687165 0.164166 0.074541 O\n0.687124 0.664068 0.074703 O\n0.314184 0.457134 0.668631 O\n0.314199 0.957042 0.668754 O\n0.685791 0.042964 0.331242 O\n0.685793 0.542866 0.331367 O\n0.851113 0.100064 0.606071 O\n0.851038 0.600049 0.606146 O\n0.148966 0.399949 0.393865 O\n0.148897 0.899930 0.393933 O\n",
"nsites": 64,
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"volume": 698.7723508687754,
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"formula_full": "Fe4 H16 C12 O32",
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"energy": -449.69353677,
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},
{
"id": "mp-1194773",
"created_at": "2022-09-04T14:43:43.455374Z",
"structure_string": "Si12 S24\n1.0\n7.628446 0.000000 0.000000\n0.000000 7.445262 0.000000\n0.000000 3.109223 14.774887\nSi S\n12 24\ndirect\n0.869716 0.634736 0.000687 Si\n0.369716 0.365264 0.499313 Si\n0.130284 0.365264 0.999313 Si\n0.630284 0.634736 0.500687 Si\n0.629594 0.800571 0.165670 Si\n0.129594 0.199429 0.334330 Si\n0.370406 0.199429 0.834330 Si\n0.870406 0.800571 0.665670 Si\n0.361401 0.056956 0.164177 Si\n0.861401 0.943044 0.335823 Si\n0.638599 0.943044 0.835823 Si\n0.138599 0.056956 0.664177 Si\n0.885836 0.416224 0.927124 S\n0.385836 0.583776 0.572876 S\n0.114164 0.583776 0.072876 S\n0.614164 0.416224 0.427124 S\n0.868645 0.911714 0.921331 S\n0.368645 0.088286 0.578669 S\n0.131355 0.088286 0.078669 S\n0.631355 0.911714 0.421331 S\n0.637606 0.592382 0.084450 S\n0.137606 0.407618 0.415550 S\n0.362394 0.407618 0.915550 S\n0.862394 0.592382 0.584450 S\n0.858959 0.743269 0.250081 S\n0.358959 0.256731 0.249919 S\n0.141041 0.256731 0.749919 S\n0.641041 0.743269 0.750081 S\n0.610613 0.082481 0.096708 S\n0.110613 0.917519 0.403292 S\n0.389387 0.917519 0.903292 S\n0.889387 0.082481 0.596708 S\n0.380086 0.774856 0.233066 S\n0.880086 0.225144 0.266934 S\n0.619914 0.225144 0.766934 S\n0.119914 0.774856 0.733066 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "S-Si",
"density": 2.1897475005528024,
"density_atomic": 0.04290049183188604,
"volume": 839.1512186170974,
"volume_molar": 14.037463215104703,
"formula_full": "Si12 S24",
"formula_reduced": "SiS2",
"formula_anonymous": "AB2",
"energy": -199.18617266,
"energy_per_atom": -5.532949240555556,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.11417266,
"band_gap": 2.8837,
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"is_magnetic": false,
"total_magnetization": 0.0008266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.931000Z",
"spacegroup": 14
},
{
"id": "mp-17107",
"created_at": "2022-09-04T14:43:52.026855Z",
"structure_string": "Sr4 Co4 P8 O28\n1.0\n8.341366 0.000000 0.000000\n0.000000 5.387455 0.000000\n0.000000 5.322789 12.908811\nSr Co P O\n4 4 8 28\ndirect\n0.163884 0.990958 0.222118 Sr\n0.663884 0.009042 0.277882 Sr\n0.836116 0.009042 0.777882 Sr\n0.336116 0.990958 0.722118 Sr\n0.349882 0.286013 0.395262 Co\n0.849882 0.713987 0.104738 Co\n0.650118 0.713987 0.604738 Co\n0.150118 0.286013 0.895262 Co\n0.299759 0.667835 0.520326 P\n0.799759 0.332165 0.979674 P\n0.700241 0.332165 0.479674 P\n0.200241 0.667835 0.020326 P\n0.965274 0.419375 0.332249 P\n0.465274 0.580625 0.167751 P\n0.034726 0.580625 0.667751 P\n0.534726 0.419375 0.832249 P\n0.310652 0.889501 0.411707 O\n0.810652 0.110499 0.088293 O\n0.689348 0.110499 0.588293 O\n0.189348 0.889501 0.911707 O\n0.168516 0.381194 0.026018 O\n0.668516 0.618806 0.473982 O\n0.831484 0.618806 0.973982 O\n0.331484 0.381194 0.526018 O\n0.441659 0.803445 0.208391 O\n0.941659 0.196555 0.291609 O\n0.558341 0.196555 0.791609 O\n0.058341 0.803445 0.708391 O\n0.385826 0.679865 0.053428 O\n0.885826 0.320135 0.446572 O\n0.614174 0.320135 0.946572 O\n0.114174 0.679865 0.553428 O\n0.359182 0.479339 0.846727 O\n0.859182 0.520661 0.653273 O\n0.640818 0.520661 0.153273 O\n0.140818 0.479339 0.346727 O\n0.403147 0.732860 0.599792 O\n0.903147 0.267140 0.900208 O\n0.596853 0.267140 0.400208 O\n0.096853 0.732860 0.099792 O\n0.117738 0.316189 0.736186 O\n0.617738 0.683811 0.763814 O\n0.882262 0.683811 0.263814 O\n0.382262 0.316189 0.236186 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-Sr",
"density": 3.6696557945296235,
"density_atomic": 0.07584825630305345,
"volume": 580.1056233144898,
"volume_molar": 7.9397220892440785,
"formula_full": "Sr4 Co4 P8 O28",
"formula_reduced": "SrCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -338.72668019,
"energy_per_atom": -7.698333640681819,
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"band_gap": 2.7826,
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"total_magnetization": 11.9991685,
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"updated_at": "2021-11-28T01:36:21.417000Z",
"spacegroup": 14
}
]
}