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{
"id": "mp-753384",
"created_at": "2022-09-04T14:44:13.036325Z",
"structure_string": "Nb4 Tl4 O13\n1.0\n0.000000 5.397136 5.397136\n5.397136 0.000000 5.397136\n5.397136 5.397136 0.000000\nNb Tl O\n4 4 13\ndirect\n0.124823 0.124823 0.625531 Nb\n0.124823 0.625531 0.124823 Nb\n0.625531 0.124823 0.124823 Nb\n0.124823 0.124823 0.124823 Nb\n0.627030 0.627030 0.118909 Tl\n0.627030 0.118909 0.627030 Tl\n0.627030 0.627030 0.627030 Tl\n0.118909 0.627030 0.627030 Tl\n0.064060 0.435940 0.435940 O\n0.813975 0.186025 0.186025 O\n0.435940 0.435940 0.064060 O\n0.435940 0.064060 0.435940 O\n0.064060 0.435940 0.064060 O\n0.064060 0.064060 0.435940 O\n0.813975 0.813975 0.186025 O\n0.813975 0.186025 0.813975 O\n0.186025 0.186025 0.813975 O\n0.500000 0.500000 0.500000 O\n0.186025 0.813975 0.186025 O\n0.435940 0.064060 0.064060 O\n0.186025 0.813975 0.813975 O\n",
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{
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"structure_string": "Yb6 Mn6 O18\n1.0\n3.041454 -5.267953 0.000000\n3.041454 5.267953 0.000000\n0.000000 0.000000 11.683611\nYb Mn O\n6 6 18\ndirect\n0.666667 0.333333 0.235241 Yb\n0.333333 0.666667 0.735241 Yb\n0.666667 0.333333 0.735241 Yb\n0.333333 0.666667 0.235241 Yb\n0.000000 0.000000 0.773286 Yb\n0.000000 0.000000 0.273286 Yb\n0.668172 0.000000 0.500108 Mn\n0.668172 0.668172 0.000108 Mn\n0.000000 0.331828 0.000108 Mn\n0.000000 0.668172 0.500108 Mn\n0.331828 0.331828 0.500108 Mn\n0.331828 0.000000 0.000108 Mn\n0.666667 0.333333 0.015862 O\n0.333333 0.666667 0.515861 O\n0.666667 0.333333 0.515861 O\n0.333333 0.666667 0.015862 O\n0.000000 0.000000 0.978139 O\n0.000000 0.000000 0.478139 O\n0.361144 0.000000 0.843106 O\n0.361144 0.361144 0.343106 O\n0.000000 0.638856 0.343106 O\n0.000000 0.361144 0.843106 O\n0.638856 0.638856 0.843106 O\n0.638856 0.000000 0.343106 O\n0.305404 0.000000 0.157576 O\n0.305404 0.305404 0.657576 O\n0.000000 0.694596 0.657576 O\n0.000000 0.305404 0.157576 O\n0.694596 0.694596 0.157576 O\n0.694596 0.000000 0.657576 O\n",
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"formula_full": "Yb6 Mn6 O18",
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"spacegroup": 185
},
{
"id": "mp-30746",
"created_at": "2022-09-04T14:44:13.043536Z",
"structure_string": "Y1 Ir1\n1.0\n3.438202 0.000000 0.000000\n0.000000 3.438202 0.000000\n0.000000 0.000000 3.438202\nY Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ir\n",
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"density": 11.485531008146856,
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"volume": 40.64378691832469,
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"formula_full": "Y1 Ir1",
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"energy": -16.94554617,
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"updated_at": "2021-11-28T01:36:32.293000Z",
"spacegroup": 221
},
{
"id": "mp-978567",
"created_at": "2022-09-04T14:44:13.054205Z",
"structure_string": "Si2 As6\n1.0\n2.974036 -5.151181 0.000000\n2.974036 5.151181 0.000000\n0.000000 0.000000 5.170389\nSi As\n2 6\ndirect\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.187094 0.374187 0.250000 As\n0.625813 0.812906 0.250000 As\n0.187094 0.812906 0.250000 As\n0.812906 0.625813 0.750000 As\n0.374187 0.187094 0.750000 As\n0.812906 0.187094 0.750000 As\n",
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"formula_full": "Si2 As6",
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{
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"created_at": "2022-09-04T14:44:13.055056Z",
"structure_string": "Ba4 Sr4 La4 Sb4 O24\n1.0\n8.642086 0.000000 0.000000\n0.000000 8.646089 0.000000\n0.000000 0.000000 8.656767\nBa Sr La Sb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.749242 0.747964 0.749520 La\n0.250758 0.252036 0.749520 La\n0.250758 0.747964 0.250480 La\n0.749242 0.252036 0.250480 La\n0.249653 0.253236 0.250547 Sb\n0.750347 0.746764 0.250547 Sb\n0.750347 0.253236 0.749453 Sb\n0.249653 0.746764 0.749453 Sb\n0.018846 0.224990 0.277290 O\n0.981154 0.775010 0.277290 O\n0.981154 0.224990 0.722710 O\n0.018846 0.775010 0.722710 O\n0.273573 0.021819 0.221202 O\n0.273573 0.978181 0.778798 O\n0.726427 0.978181 0.221202 O\n0.726427 0.021819 0.778798 O\n0.215167 0.286069 0.020237 O\n0.784833 0.286069 0.979763 O\n0.215167 0.713931 0.979763 O\n0.784833 0.713931 0.020237 O\n0.478547 0.289977 0.214405 O\n0.521453 0.710023 0.214405 O\n0.521453 0.289977 0.785595 O\n0.478547 0.710023 0.785595 O\n0.216448 0.481409 0.291843 O\n0.216448 0.518591 0.708157 O\n0.783552 0.518591 0.291843 O\n0.783552 0.481409 0.708157 O\n0.290371 0.218587 0.479296 O\n0.709629 0.218587 0.520704 O\n0.290371 0.781413 0.520704 O\n0.709629 0.781413 0.479296 O\n",
"nsites": 40,
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],
"chemical_system": "Ba-La-O-Sb-Sr",
"density": 5.972361621993602,
"density_atomic": 0.0618395011233178,
"volume": 646.8357485652033,
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"formula_full": "Ba4 Sr4 La4 Sb4 O24",
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"energy": -290.20741865,
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},
{
"id": "mp-1191872",
"created_at": "2022-09-04T14:44:13.055747Z",
"structure_string": "La6 Al2 Zn2 S14\n1.0\n5.141402 -8.905169 0.000000\n5.141402 8.905169 0.000000\n0.000000 0.000000 5.988900\nLa Al Zn S\n6 2 2 14\ndirect\n0.757627 0.129497 0.239521 La\n0.371870 0.242373 0.239521 La\n0.870503 0.628130 0.239521 La\n0.242373 0.870503 0.739521 La\n0.628130 0.757627 0.739521 La\n0.129497 0.371870 0.739521 La\n0.666667 0.333333 0.658079 Al\n0.333333 0.666667 0.158079 Al\n0.000000 0.000000 0.998559 Zn\n0.000000 0.000000 0.498559 Zn\n0.847429 0.080433 0.750907 S\n0.233004 0.152571 0.750907 S\n0.919567 0.766996 0.750907 S\n0.152571 0.919567 0.250907 S\n0.766996 0.847429 0.250907 S\n0.080433 0.233004 0.250907 S\n0.895585 0.411012 0.508561 S\n0.515427 0.104415 0.508561 S\n0.588988 0.484573 0.508561 S\n0.104415 0.588988 0.008561 S\n0.484573 0.895585 0.008561 S\n0.411012 0.515427 0.008561 S\n0.666667 0.333333 0.028392 S\n0.333333 0.666667 0.528392 S\n",
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"elements": [
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"formula_full": "La6 Al2 Zn2 S14",
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},
{
"id": "mp-1247184",
"created_at": "2022-09-04T14:44:13.251667Z",
"structure_string": "Mg2 Ti1 Mo3 S8\n1.0\n6.350812 -0.113162 3.484558\n2.010029 6.026295 3.484971\n-0.158697 -0.111731 7.244034\nMg Ti Mo S\n2 1 3 8\ndirect\n0.877514 0.877529 0.877530 Mg\n0.122482 0.122469 0.122478 Mg\n0.500018 0.500004 0.499974 Ti\n0.499999 0.499993 0.000008 Mo\n0.000003 0.499995 0.500003 Mo\n0.499994 0.000000 0.500007 Mo\n0.738895 0.738926 0.738919 S\n0.259869 0.259871 0.721140 S\n0.259871 0.721137 0.259887 S\n0.721139 0.259879 0.259862 S\n0.740108 0.278878 0.740113 S\n0.278861 0.740123 0.740125 S\n0.261095 0.261064 0.261101 S\n0.740154 0.740127 0.278855 S\n",
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"formula_full": "Mg2 Ti1 Mo3 S8",
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{
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"structure_string": "Li4 S4 N4 O16\n1.0\n5.444143 0.000000 0.000000\n0.000000 8.847012 0.000000\n0.000000 0.041147 9.230623\nLi S N O\n4 4 4 16\ndirect\n0.220688 0.680779 0.416333 Li\n0.720688 0.319221 0.583667 Li\n0.257491 0.177685 0.088000 Li\n0.757491 0.822315 0.912000 Li\n0.252389 0.797806 0.089794 S\n0.752389 0.202194 0.910206 S\n0.228303 0.297810 0.424065 S\n0.728303 0.702190 0.575935 S\n0.719883 0.495732 0.217081 N\n0.219883 0.504268 0.782919 N\n0.760381 0.004202 0.296215 N\n0.260381 0.995798 0.703785 N\n0.235006 0.960813 0.129834 O\n0.735006 0.039187 0.870166 O\n0.162515 0.701970 0.209323 O\n0.662515 0.298030 0.790677 O\n0.099800 0.775687 0.958253 O\n0.599800 0.224313 0.041747 O\n0.513818 0.763016 0.059632 O\n0.013818 0.236984 0.940368 O\n0.238506 0.463180 0.442925 O\n0.738506 0.536820 0.557075 O\n0.155682 0.267926 0.271443 O\n0.655682 0.732074 0.728557 O\n0.031454 0.229437 0.515354 O\n0.531454 0.770563 0.484646 O\n0.466883 0.227897 0.460374 O\n0.966883 0.772103 0.539626 O\n",
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"formula_full": "Li4 S4 N4 O16",
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{
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"created_at": "2022-09-04T14:44:13.078629Z",
"structure_string": "K2 Mo1 Cl6\n1.0\n0.000000 5.016680 5.016680\n5.016680 0.000000 5.016680\n5.016680 5.016680 0.000000\nK Mo Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Mo\n0.239004 0.760996 0.760996 Cl\n0.239004 0.239004 0.760996 Cl\n0.760996 0.760996 0.239004 Cl\n0.760996 0.239004 0.239004 Cl\n0.239004 0.760996 0.239004 Cl\n0.760996 0.239004 0.760996 Cl\n",
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{
"id": "mp-1282494",
"created_at": "2022-09-04T14:44:13.079432Z",
"structure_string": "Sr4 Cr4 O8\n1.0\n4.073310 0.000002 3.472926\n4.073564 -4.068846 -3.473215\n4.073562 4.068838 -3.473208\nSr Cr O\n4 4 8\ndirect\n0.502282 0.251566 0.751567 Sr\n0.997707 0.498436 0.998433 Sr\n0.502281 0.751568 0.251565 Sr\n0.997710 0.998432 0.498433 Sr\n0.010087 0.494104 0.494098 Cr\n0.489907 0.755907 0.755905 Cr\n0.010005 0.994108 0.994114 Cr\n0.490020 0.255883 0.255889 Cr\n0.001620 0.248936 0.748938 O\n0.498415 0.501042 0.001042 O\n0.001619 0.748937 0.248937 O\n0.498417 0.001043 0.501044 O\n0.249912 0.625049 0.625047 O\n0.750041 0.874962 0.874961 O\n0.249906 0.125053 0.125052 O\n0.750071 0.374975 0.374975 O\n",
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"formula_full": "Sr4 Cr4 O8",
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{
"id": "mp-22787",
"created_at": "2022-09-04T14:44:13.092918Z",
"structure_string": "Fe4 Si2\n1.0\n3.929426 0.000000 0.000000\n-1.964713 3.402983 0.000000\n0.000000 0.000000 4.839677\nFe Si\n4 2\ndirect\n0.333333 0.666667 0.679039 Fe\n0.666667 0.333333 0.320961 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.818682 Si\n0.333333 0.666667 0.181318 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Fe",
"Si"
],
"chemical_system": "Fe-Si",
"density": 7.173066809306733,
"density_atomic": 0.09271414093626695,
"volume": 64.7150471266782,
"volume_molar": 6.495385384781495,
"formula_full": "Fe4 Si2",
"formula_reduced": "Fe2Si",
"formula_anonymous": "AB2",
"energy": -46.87019903,
"energy_per_atom": -7.811699838333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.01219903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0008342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.779000Z",
"spacegroup": 164
},
{
"id": "mp-983236",
"created_at": "2022-09-04T14:44:13.103885Z",
"structure_string": "Pm2 Zn1 Os1\n1.0\n0.000000 3.569191 3.569191\n3.569191 0.000000 3.569191\n3.569191 3.569191 0.000000\nPm Zn Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Zn",
"Os"
],
"chemical_system": "Os-Pm-Zn",
"density": 9.963573720495894,
"density_atomic": 0.043986623711427225,
"volume": 90.93673627332406,
"volume_molar": 13.690845652323883,
"formula_full": "Pm2 Zn1 Os1",
"formula_reduced": "Pm2ZnOs",
"formula_anonymous": "ABC2",
"energy": -22.61067433,
"energy_per_atom": -5.6526685825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.61067433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.388000Z",
"spacegroup": 225
}
]
}