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{
"id": "mp-768983",
"created_at": "2022-09-04T14:40:11.312932Z",
"structure_string": "Ba8 Y4 Cl28\n1.0\n13.879617 0.000000 0.000000\n0.000000 7.171743 0.000000\n0.000000 1.129983 12.435093\nBa Y Cl\n8 4 28\ndirect\n0.541898 0.761690 0.738754 Ba\n0.139145 0.731338 0.620976 Ba\n0.782454 0.744210 0.122047 Ba\n0.372836 0.706598 0.227009 Ba\n0.872836 0.293402 0.772991 Ba\n0.282454 0.255790 0.877953 Ba\n0.639145 0.268662 0.379024 Ba\n0.041898 0.238310 0.261246 Ba\n0.844932 0.810400 0.544716 Y\n0.076239 0.791965 0.040982 Y\n0.576239 0.208035 0.959018 Y\n0.344932 0.189600 0.455284 Y\n0.703199 0.964838 0.889966 Cl\n0.438808 0.945877 0.981958 Cl\n0.495278 0.962377 0.500907 Cl\n0.149904 0.886163 0.853153 Cl\n0.234058 0.914772 0.392940 Cl\n0.772270 0.894729 0.354374 Cl\n0.913640 0.792455 0.743002 Cl\n0.011484 0.769341 0.241799 Cl\n0.334664 0.615116 0.729125 Cl\n0.587866 0.621204 0.225922 Cl\n0.704631 0.567336 0.604001 Cl\n0.703777 0.479695 0.905526 Cl\n0.955420 0.517558 0.528301 Cl\n0.450550 0.468818 0.991258 Cl\n0.950550 0.531182 0.008742 Cl\n0.455420 0.482442 0.471699 Cl\n0.203777 0.520305 0.094474 Cl\n0.204631 0.432664 0.395999 Cl\n0.087866 0.378796 0.774078 Cl\n0.834664 0.384884 0.270875 Cl\n0.511484 0.230659 0.758201 Cl\n0.413640 0.207545 0.256998 Cl\n0.272270 0.105271 0.645626 Cl\n0.734058 0.085228 0.607060 Cl\n0.649904 0.113837 0.146847 Cl\n0.995278 0.037623 0.499093 Cl\n0.938808 0.054123 0.018042 Cl\n0.203199 0.035162 0.110034 Cl\n",
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"elements": [
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"formula_full": "Ba8 Y4 Cl28",
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"spacegroup": 4
},
{
"id": "mp-1102986",
"created_at": "2022-09-04T14:40:11.346358Z",
"structure_string": "Ce4 Sb8\n1.0\n3.103506 -3.152435 0.000000\n3.103506 3.152435 0.000000\n0.000000 0.000000 17.787957\nCe Sb\n4 8\ndirect\n0.362891 0.362891 0.888639 Ce\n0.637109 0.637109 0.111361 Ce\n0.137109 0.137109 0.388639 Ce\n0.862891 0.862891 0.611361 Ce\n0.361836 0.361836 0.567775 Sb\n0.638164 0.638164 0.432225 Sb\n0.138164 0.138164 0.067775 Sb\n0.861836 0.861836 0.932225 Sb\n0.372263 0.872263 0.750000 Sb\n0.127737 0.627737 0.250000 Sb\n0.627737 0.127737 0.250000 Sb\n0.872263 0.372263 0.750000 Sb\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ce-Sb",
"density": 7.321054609616198,
"density_atomic": 0.03447676030351031,
"volume": 348.06054554894473,
"volume_molar": 17.467246652484473,
"formula_full": "Ce4 Sb8",
"formula_reduced": "CeSb2",
"formula_anonymous": "AB2",
"energy": -67.60657236,
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"updated_at": "2021-11-28T01:34:49.002000Z",
"spacegroup": 64
},
{
"id": "mp-1221210",
"created_at": "2022-09-04T14:40:11.416179Z",
"structure_string": "Na4 Al3 Si3 Cl1 O12\n1.0\n4.494467 6.360584 0.000000\n-4.494467 6.360584 0.000000\n0.000000 6.321097 6.355155\nNa Al Si Cl O\n4 3 3 1 12\ndirect\n0.645177 0.003036 0.358340 Na\n0.361367 0.002244 0.991331 Na\n0.997756 0.638633 0.008669 Na\n0.996964 0.354823 0.641660 Na\n0.748096 0.251904 0.500000 Al\n0.250727 0.252178 0.252963 Al\n0.747822 0.749273 0.747037 Al\n0.496244 0.494413 0.753329 Si\n0.253592 0.746408 0.500000 Si\n0.505587 0.503756 0.246671 Si\n0.999202 0.000798 0.000000 Cl\n0.699475 0.000994 0.583841 O\n0.423860 0.303917 0.290714 O\n0.414993 0.695512 0.586315 O\n0.298841 0.986715 0.304591 O\n0.578411 0.702147 0.008826 O\n0.567256 0.296085 0.715382 O\n0.013285 0.701159 0.695409 O\n0.297853 0.421589 0.991174 O\n0.703915 0.432744 0.284618 O\n0.999006 0.300525 0.416159 O\n0.696083 0.576140 0.709286 O\n0.304488 0.585007 0.413685 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 2.214657373159833,
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"volume": 363.3551595405484,
"volume_molar": 9.513808333154085,
"formula_full": "Na4 Al3 Si3 Cl1 O12",
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"energy": -164.41479217,
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"updated_at": "2021-11-28T01:34:58.307000Z",
"spacegroup": 5
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{
"id": "mp-1028042",
"created_at": "2022-09-04T14:40:11.428503Z",
"structure_string": "Na1 Y1 Mg14\n1.0\n6.564149 0.016718 0.000000\n-3.267596 5.659641 0.000000\n0.000000 0.000000 10.417714\nNa Y Mg\n1 1 14\ndirect\n0.169952 0.834976 0.125000 Na\n0.166697 0.333348 0.125000 Y\n0.166241 0.333120 0.625000 Mg\n0.166850 0.833425 0.625000 Mg\n0.660874 0.324540 0.125000 Mg\n0.667026 0.333688 0.625000 Mg\n0.660874 0.836333 0.125000 Mg\n0.667026 0.833337 0.625000 Mg\n0.336716 0.169710 0.381921 Mg\n0.336716 0.169710 0.868079 Mg\n0.336716 0.667007 0.381921 Mg\n0.336716 0.667007 0.868079 Mg\n0.832867 0.166434 0.378018 Mg\n0.832867 0.166434 0.871982 Mg\n0.830931 0.665466 0.375623 Mg\n0.830931 0.665466 0.874377 Mg\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Na-Y",
"density": 1.9371745628882726,
"density_atomic": 0.041280229724718134,
"volume": 387.59474224581123,
"volume_molar": 14.588438097751212,
"formula_full": "Na1 Y1 Mg14",
"formula_reduced": "NaYMg14",
"formula_anonymous": "ABC14",
"energy": -29.60270387,
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"total_magnetization": 8.2e-06,
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"updated_at": "2021-11-28T01:34:56.869000Z",
"spacegroup": 38
},
{
"id": "mp-1207906",
"created_at": "2022-09-04T14:40:11.431995Z",
"structure_string": "V2 Fe2 Pb1 O8 F2\n1.0\n3.111177 4.686606 0.000000\n-3.111177 4.686606 0.000000\n0.000000 3.335905 7.172917\nV Fe Pb O F\n2 2 1 8 2\ndirect\n0.573468 0.573468 0.233122 V\n0.426532 0.426532 0.766878 V\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Pb\n0.677305 0.677305 0.384477 O\n0.322695 0.322695 0.615523 O\n0.286348 0.286348 0.984082 O\n0.713652 0.713652 0.015918 O\n0.682578 0.224478 0.267267 O\n0.317422 0.775522 0.732733 O\n0.775522 0.317422 0.732733 O\n0.224478 0.682578 0.267267 O\n0.831512 0.831512 0.589340 F\n0.168488 0.168488 0.410660 F\n",
"nsites": 15,
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"elements": [
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"Fe",
"Pb",
"O",
"F"
],
"chemical_system": "F-Fe-O-Pb-V",
"density": 4.65805205906253,
"density_atomic": 0.07171042462692533,
"volume": 209.17460854593665,
"volume_molar": 8.397859573876863,
"formula_full": "V2 Fe2 Pb1 O8 F2",
"formula_reduced": "V2Fe2Pb(O4F)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -114.80638961,
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"updated_at": "2021-11-28T01:34:48.613000Z",
"spacegroup": 12
},
{
"id": "mp-25426",
"created_at": "2022-09-04T14:40:11.488116Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.919578 -0.032078 -1.526459\n-1.131242 4.761792 -1.721172\n0.032133 0.019918 7.228047\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.435515 0.112298 0.761634 P\n0.564485 0.887702 0.238366 P\n0.243815 0.801662 0.121030 O\n0.714218 0.845169 0.077574 O\n0.663736 0.193047 0.402722 O\n0.644656 0.678756 0.344259 O\n0.285782 0.154831 0.922426 O\n0.336264 0.806953 0.597278 O\n0.355344 0.321244 0.655741 O\n0.756185 0.198338 0.878970 O\n0.149120 0.319500 0.265009 F\n0.850880 0.680500 0.734991 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
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"volume": 169.5003769542843,
"volume_molar": 7.2911080635125725,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
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"energy": -105.13582316,
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"spacegroup": 2
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{
"id": "mp-1034881",
"created_at": "2022-09-04T14:40:11.639115Z",
"structure_string": "Cs1 Na1 Mg14 O15\n1.0\n4.199580 0.000000 0.000000\n0.000000 8.372080 0.000000\n0.000000 0.000000 10.693637\nCs Na Mg O\n1 1 14 15\ndirect\n0.000000 0.500000 0.438550 Cs\n0.000000 0.000000 0.022928 Na\n0.000000 0.500000 0.979220 Mg\n0.000000 0.000000 0.482667 Mg\n0.500000 0.759575 0.985044 Mg\n0.500000 0.240425 0.985044 Mg\n0.500000 0.758227 0.576976 Mg\n0.500000 0.241773 0.576976 Mg\n0.500000 0.000000 0.791858 Mg\n0.500000 0.500000 0.772538 Mg\n0.500000 0.000000 0.272283 Mg\n0.500000 0.500000 0.168857 Mg\n0.000000 0.729524 0.770419 Mg\n0.000000 0.270476 0.770419 Mg\n0.000000 0.751263 0.181720 Mg\n0.000000 0.248737 0.181720 Mg\n0.000000 0.500000 0.789436 O\n0.000000 0.000000 0.257689 O\n0.000000 0.500000 0.175971 O\n0.500000 0.767933 0.771638 O\n0.500000 0.232067 0.771638 O\n0.500000 0.751221 0.193240 O\n0.500000 0.248779 0.193240 O\n0.500000 0.000000 0.968282 O\n0.500000 0.500000 0.976900 O\n0.500000 0.000000 0.469380 O\n0.500000 0.500000 0.585948 O\n0.000000 0.745052 0.980081 O\n0.000000 0.254948 0.980081 O\n0.000000 0.802626 0.589628 O\n0.000000 0.197374 0.589628 O\n",
"nsites": 31,
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"energy": -181.23692536,
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{
"id": "mp-1185708",
"created_at": "2022-09-04T14:40:11.313711Z",
"structure_string": "Mg16 Al12 Sb1\n1.0\n5.283042 -7.424744 0.000000\n5.283042 7.424744 0.000000\n-5.151631 0.000000 7.516519\nMg Al Sb\n16 12 1\ndirect\n0.998401 0.998401 0.998401 Mg\n0.001675 0.654183 0.001675 Mg\n0.600336 0.290996 0.600336 Mg\n0.316300 0.713562 0.316300 Mg\n0.402450 0.998664 0.681460 Mg\n0.290996 0.600336 0.600336 Mg\n0.681460 0.402450 0.998664 Mg\n0.654183 0.001675 0.001675 Mg\n0.316300 0.316300 0.713562 Mg\n0.998664 0.681460 0.402450 Mg\n0.402450 0.681460 0.998664 Mg\n0.713562 0.316300 0.316300 Mg\n0.001675 0.001675 0.654183 Mg\n0.998664 0.402450 0.681460 Mg\n0.600336 0.600336 0.290996 Mg\n0.681460 0.998664 0.402450 Mg\n0.638977 0.826556 0.638977 Al\n0.816695 0.185750 0.816695 Al\n0.181899 0.992867 0.368062 Al\n0.638977 0.638977 0.826556 Al\n0.992867 0.368062 0.181899 Al\n0.816695 0.816695 0.185750 Al\n0.992867 0.181899 0.368062 Al\n0.368062 0.181899 0.992867 Al\n0.185750 0.816695 0.816695 Al\n0.181899 0.368062 0.992867 Al\n0.826556 0.638977 0.638977 Al\n0.368062 0.992867 0.181899 Al\n0.331785 0.331785 0.331785 Sb\n",
"nsites": 29,
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"density": 2.349744815128423,
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"volume": 589.674439162538,
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"formula_full": "Mg16 Al12 Sb1",
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"spacegroup": 160
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{
"id": "mp-1188271",
"created_at": "2022-09-04T14:40:11.321352Z",
"structure_string": "Er6 Ir1 I10\n1.0\n7.682983 0.000000 0.000000\n-2.450411 9.311748 0.000000\n-1.167703 -3.328008 8.995413\nEr Ir I\n6 1 10\ndirect\n0.525895 0.716484 0.414730 Er\n0.474105 0.283516 0.585270 Er\n0.150830 0.872692 0.333721 Er\n0.849170 0.127308 0.666279 Er\n0.611817 0.039188 0.259225 Er\n0.388183 0.960812 0.740775 Er\n0.500000 0.000000 0.500000 Ir\n0.715471 0.738319 0.150447 I\n0.284529 0.261681 0.849553 I\n0.047295 0.183847 0.407642 I\n0.952705 0.816153 0.592358 I\n0.586520 0.373106 0.320479 I\n0.413480 0.626894 0.679521 I\n0.143124 0.544228 0.225845 I\n0.856876 0.455772 0.774155 I\n0.761630 0.088998 0.964879 I\n0.238370 0.911002 0.035121 I\n",
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"volume": 643.5498510972888,
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"formula_full": "Er6 Ir1 I10",
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{
"id": "mp-1520657",
"created_at": "2022-09-04T14:40:11.329146Z",
"structure_string": "Ba1 Sr1 Hf1 Sn1 O6\n1.0\n-0.000000 -4.159723 -4.159723\n4.159723 -0.000000 -4.159723\n4.159723 -4.159723 0.000000\nBa Sr Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.750000 0.250000 0.250000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.750000 0.750000 0.250000 O\n0.250000 0.250000 0.750000 O\n",
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"formula_full": "Ba1 Sr1 Hf1 Sn1 O6",
"formula_reduced": "BaSrHfSnO6",
"formula_anonymous": "ABCDE6",
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -75.16785887,
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"updated_at": "2021-11-28T01:34:49.015000Z",
"spacegroup": 216
},
{
"id": "mp-754580",
"created_at": "2022-09-04T14:40:11.332059Z",
"structure_string": "Li5 Mn1 O5\n1.0\n2.062702 4.625532 0.000000\n-2.062702 4.625532 0.000000\n0.000000 1.734506 5.386204\nLi Mn O\n5 1 5\ndirect\n0.679097 0.695037 0.139848 Li\n0.689613 0.712893 0.663850 Li\n0.287107 0.310387 0.336150 Li\n0.304963 0.320903 0.860152 Li\n0.007338 0.992662 0.500000 Li\n0.933610 0.066390 0.000000 Mn\n0.152291 0.126278 0.161159 O\n0.516482 0.483518 0.000000 O\n0.140514 0.172038 0.686172 O\n0.827962 0.859486 0.313828 O\n0.873722 0.847709 0.838841 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.7407315752639465,
"density_atomic": 0.10702413142517028,
"volume": 102.78055849199804,
"volume_molar": 5.626899914820232,
"formula_full": "Li5 Mn1 O5",
"formula_reduced": "Li5MnO5",
"formula_anonymous": "AB5C5",
"energy": -64.97152815999999,
"energy_per_atom": -5.906502559999999,
"energy_above_hull": null,
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"energy_uncorrected": -59.86852816,
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"is_magnetic": true,
"total_magnetization": 2.0000021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.032000Z",
"spacegroup": 5
},
{
"id": "mp-1188043",
"created_at": "2022-09-04T14:40:11.339912Z",
"structure_string": "Zr6 Pt2\n1.0\n3.040509 -5.266316 0.000000\n3.040509 5.266316 0.000000\n0.000000 0.000000 5.130628\nZr Pt\n6 2\ndirect\n0.173050 0.346099 0.250000 Zr\n0.653901 0.826950 0.250000 Zr\n0.173050 0.826950 0.250000 Zr\n0.826950 0.653901 0.750000 Zr\n0.346099 0.173050 0.750000 Zr\n0.826950 0.173050 0.750000 Zr\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333333 0.250000 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Pt"
],
"chemical_system": "Pt-Zr",
"density": 9.474846918162308,
"density_atomic": 0.04868960554347588,
"volume": 164.30611648428015,
"volume_molar": 12.368432014966142,
"formula_full": "Zr6 Pt2",
"formula_reduced": "Zr3Pt",
"formula_anonymous": "AB3",
"energy": -66.68096165,
"energy_per_atom": -8.33512020625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -66.68096165,
"band_gap": 0.0,
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"total_magnetization": 0.0016027,
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"updated_at": "2021-11-28T01:34:56.329000Z",
"spacegroup": 194
}
]
}