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{
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"results": [
{
"id": "mp-777701",
"created_at": "2022-09-04T14:47:45.582213Z",
"structure_string": "Li5 Mn3 Cu2 P6 O24\n1.0\n8.221972 0.145800 -0.277450\n4.284710 8.100141 -0.155719\n3.976001 2.734474 6.869570\nLi Mn Cu P O\n5 3 2 6 24\ndirect\n0.768779 0.131081 0.352476 Li\n0.189290 0.858282 0.669435 Li\n0.675586 0.163351 0.844954 Li\n0.861632 0.674380 0.198883 Li\n0.845741 0.822089 0.851266 Li\n0.145307 0.161068 0.134701 Mn\n0.354344 0.353469 0.357154 Mn\n0.639572 0.661295 0.649588 Mn\n0.016393 0.983590 0.999768 Cu\n0.492272 0.502747 0.501755 Cu\n0.748921 0.464358 0.064388 P\n0.051886 0.749424 0.453994 P\n0.432689 0.044429 0.759303 P\n0.256688 0.540312 0.947840 P\n0.565116 0.970484 0.254026 P\n0.950462 0.249527 0.536018 P\n0.095019 0.345412 0.450776 O\n0.353903 0.479092 0.099210 O\n0.032440 0.916861 0.262487 O\n0.555324 0.100768 0.323174 O\n0.022052 0.811622 0.604740 O\n0.254722 0.601764 0.424131 O\n0.237189 0.062518 0.926379 O\n0.406695 0.234878 0.598764 O\n0.208529 0.391560 0.965995 O\n0.596919 0.413669 0.269575 O\n0.090098 0.717676 0.953756 O\n0.381573 0.024278 0.204211 O\n0.602213 0.009797 0.816544 O\n0.906134 0.274801 0.071748 O\n0.402519 0.592224 0.737404 O\n0.803288 0.602951 0.055982 O\n0.587957 0.773543 0.401758 O\n0.750938 0.953225 0.081451 O\n0.737666 0.381429 0.583358 O\n0.969571 0.180210 0.391984 O\n0.452571 0.900322 0.702651 O\n0.975519 0.089674 0.726831 O\n0.685441 0.515836 0.893026 O\n0.897040 0.673001 0.501514 O\n",
"nsites": 40,
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"volume": 462.31151096542226,
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"formula_full": "Li5 Mn3 Cu2 P6 O24",
"formula_reduced": "Li5Mn3Cu2(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -290.96177647,
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"updated_at": "2021-11-28T01:38:18.283000Z",
"spacegroup": 1
},
{
"id": "mp-1519341",
"created_at": "2022-09-04T14:47:45.434105Z",
"structure_string": "K1 Eu1 Y1 W1 O6\n1.0\n0.000000 -4.189764 -4.189764\n4.189764 0.000000 -4.189764\n4.189764 -4.189764 -0.000000\nK Eu Y W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Y\n0.000000 -0.000000 0.000000 W\n0.767076 0.232924 0.232924 O\n0.232924 0.767076 0.767076 O\n0.767076 0.232924 0.767076 O\n0.232924 0.767076 0.232924 O\n0.767076 0.767076 0.232924 O\n0.232924 0.232924 0.767076 O\n",
"nsites": 10,
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"elements": [
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"Eu",
"Y",
"W",
"O"
],
"chemical_system": "Eu-K-O-W-Y",
"density": 6.319560026420745,
"density_atomic": 0.06798315596671524,
"volume": 147.0952599625712,
"volume_molar": 8.858283606233961,
"formula_full": "K1 Eu1 Y1 W1 O6",
"formula_reduced": "KEuYWO6",
"formula_anonymous": "ABCDE6",
"energy": -89.61398200000002,
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"updated_at": "2021-11-28T01:38:17.554000Z",
"spacegroup": 216
},
{
"id": "mp-1228059",
"created_at": "2022-09-04T14:48:02.176193Z",
"structure_string": "Ba3 Sr1 Mg2 Si4 O14\n1.0\n5.888806 5.796764 0.000000\n-5.888806 5.796764 0.000000\n0.000000 0.046375 5.416568\nBa Sr Mg Si O\n3 1 2 4 14\ndirect\n0.166486 0.834346 0.490102 Ba\n0.662603 0.662603 0.511767 Ba\n0.834346 0.166486 0.490102 Ba\n0.331648 0.331648 0.509014 Sr\n0.499227 0.002330 0.997081 Mg\n0.002330 0.499227 0.997081 Mg\n0.143771 0.143771 0.949742 Si\n0.361249 0.631012 0.048339 Si\n0.864066 0.864066 0.955413 Si\n0.631012 0.361249 0.048339 Si\n0.494810 0.494810 0.154545 O\n0.003734 0.003734 0.862663 O\n0.150703 0.150703 0.250003 O\n0.358803 0.629421 0.748002 O\n0.860502 0.860502 0.254831 O\n0.629421 0.358803 0.748002 O\n0.311030 0.086195 0.809994 O\n0.192620 0.572328 0.187931 O\n0.695420 0.922856 0.822385 O\n0.803713 0.421648 0.172175 O\n0.572328 0.192620 0.187931 O\n0.922856 0.695420 0.822385 O\n0.421648 0.803713 0.172175 O\n0.086195 0.311030 0.809994 O\n",
"nsites": 24,
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"elements": [
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"Sr",
"Mg",
"Si",
"O"
],
"chemical_system": "Ba-Mg-O-Si-Sr",
"density": 3.971931690541277,
"density_atomic": 0.06489992270683127,
"volume": 369.80013224998487,
"volume_molar": 9.279118539483434,
"formula_full": "Ba3 Sr1 Mg2 Si4 O14",
"formula_reduced": "Ba3SrMg2(Si2O7)2",
"formula_anonymous": "AB2C3D4E14",
"energy": -182.57127959,
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"updated_at": "2021-11-28T01:38:23.198000Z",
"spacegroup": 8
},
{
"id": "mp-1353529",
"created_at": "2022-09-04T14:48:02.091907Z",
"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n8.463578 0.000000 0.000000\n-1.931044 8.267849 0.000000\n-3.132713 -4.159930 9.008345\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.955771 0.214990 0.085062 Na\n0.460102 0.730168 0.078627 Na\n0.719276 0.744620 0.271863 Na\n0.989616 0.488109 0.264253 Na\n0.256440 0.249929 0.258600 Na\n0.280724 0.255380 0.728137 Na\n0.743560 0.750071 0.741400 Na\n0.010384 0.511891 0.735747 Na\n0.539898 0.269832 0.921373 Na\n0.044229 0.785010 0.914938 Na\n0.097418 0.841791 0.352263 Fe\n0.588012 0.329498 0.346597 Fe\n0.902582 0.158209 0.647737 Fe\n0.411988 0.670502 0.653403 Fe\n0.776338 0.020706 0.419214 P\n0.264772 0.513914 0.420939 P\n0.735228 0.486086 0.579061 P\n0.223662 0.979294 0.580786 P\n0.196196 0.956979 0.071520 C\n0.713326 0.466519 0.055465 C\n0.803804 0.043021 0.928480 C\n0.286674 0.533481 0.944535 C\n0.755602 0.978781 0.067378 O\n0.220465 0.469951 0.087924 O\n0.282765 0.032263 0.133751 O\n0.794524 0.540399 0.121398 O\n0.057284 0.809171 0.164053 O\n0.567388 0.328104 0.137024 O\n0.441629 0.513832 0.314670 O\n0.773120 0.198377 0.323009 O\n0.954308 0.006902 0.322792 O\n0.232461 0.677962 0.329879 O\n0.732614 0.485543 0.433542 O\n0.220818 0.978270 0.432910 O\n0.105000 0.343496 0.457428 O\n0.616439 0.858626 0.455525 O\n0.383561 0.141374 0.544475 O\n0.895000 0.656504 0.542572 O\n0.267386 0.514457 0.566458 O\n0.779182 0.021730 0.567090 O\n0.226880 0.801623 0.676991 O\n0.558371 0.486168 0.685330 O\n0.767539 0.322038 0.670121 O\n0.045692 0.993098 0.677208 O\n0.942716 0.190829 0.835947 O\n0.432612 0.671896 0.862976 O\n0.717235 0.967737 0.866249 O\n0.205476 0.459601 0.878602 O\n0.244398 0.021219 0.932622 O\n0.779535 0.530049 0.912076 O\n",
"nsites": 50,
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"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.8270774354767467,
"density_atomic": 0.07931922399132339,
"volume": 630.3642103895195,
"volume_molar": 7.592284010063881,
"formula_full": "Na10 Fe4 P4 C4 O28",
"formula_reduced": "Na5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -99.7262524,
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"spacegroup": 2
},
{
"id": "mp-600165",
"created_at": "2022-09-04T14:48:02.297012Z",
"structure_string": "Fe4 H96 C32 N8 Cl16\n1.0\n9.165871 0.000000 0.000000\n0.000000 12.543092 0.000000\n0.000000 0.000000 15.637046\nFe H C N Cl\n4 96 32 8 16\ndirect\n0.750000 0.255633 0.093040 Fe\n0.250000 0.244367 0.593040 Fe\n0.250000 0.744367 0.906960 Fe\n0.750000 0.755633 0.406960 Fe\n0.652361 0.604865 0.732219 H\n0.848552 0.859925 0.976294 H\n0.520411 0.857398 0.112548 H\n0.884357 0.977112 0.142892 H\n0.623018 0.361510 0.289327 H\n0.652361 0.104865 0.767781 H\n0.384357 0.022888 0.857108 H\n0.123018 0.138490 0.789327 H\n0.609803 0.880362 0.707746 H\n0.125212 0.593871 0.095083 H\n0.348188 0.795856 0.565578 H\n0.348188 0.295856 0.934422 H\n0.152361 0.895135 0.232219 H\n0.376982 0.638490 0.710673 H\n0.874788 0.906129 0.595083 H\n0.020411 0.642602 0.612548 H\n0.518920 0.493016 0.838361 H\n0.151448 0.140075 0.023706 H\n0.847827 0.148601 0.621167 H\n0.374788 0.093871 0.404917 H\n0.750000 0.203578 0.334460 H\n0.884357 0.477112 0.357108 H\n0.750000 0.066215 0.545005 H\n0.151448 0.640075 0.476294 H\n0.750000 0.991282 0.808994 H\n0.125212 0.093871 0.404917 H\n0.874788 0.406129 0.904917 H\n0.348552 0.640075 0.476294 H\n0.848552 0.359925 0.523706 H\n0.652173 0.148601 0.621167 H\n0.250000 0.796422 0.665540 H\n0.115643 0.522888 0.642892 H\n0.652173 0.648601 0.878833 H\n0.347827 0.351399 0.121167 H\n0.750000 0.703578 0.165540 H\n0.981080 0.993016 0.661639 H\n0.250000 0.433785 0.045005 H\n0.981080 0.493016 0.838361 H\n0.609803 0.380362 0.792254 H\n0.250000 0.296422 0.834460 H\n0.651812 0.704144 0.065578 H\n0.152173 0.351399 0.121167 H\n0.347639 0.395135 0.267781 H\n0.481080 0.006984 0.338361 H\n0.020411 0.142602 0.887452 H\n0.347639 0.895135 0.232219 H\n0.152361 0.395135 0.267781 H\n0.109803 0.619638 0.207746 H\n0.890197 0.880362 0.707746 H\n0.615643 0.977112 0.142892 H\n0.623018 0.861510 0.210673 H\n0.250000 0.522453 0.507662 H\n0.520411 0.357398 0.387452 H\n0.876982 0.861510 0.210673 H\n0.250000 0.933785 0.454995 H\n0.250000 0.008718 0.191006 H\n0.615643 0.477112 0.357108 H\n0.018920 0.506984 0.161639 H\n0.651448 0.859925 0.976294 H\n0.651812 0.204144 0.434422 H\n0.481080 0.506984 0.161639 H\n0.848188 0.204144 0.434422 H\n0.979589 0.357398 0.387452 H\n0.123018 0.638490 0.710673 H\n0.518920 0.993016 0.661639 H\n0.376982 0.138490 0.789327 H\n0.651448 0.359925 0.523706 H\n0.750000 0.566215 0.954995 H\n0.847639 0.104865 0.767781 H\n0.479589 0.142602 0.887452 H\n0.847827 0.648601 0.878833 H\n0.625212 0.406129 0.904917 H\n0.390197 0.119638 0.292254 H\n0.109803 0.119638 0.292254 H\n0.750000 0.491282 0.691006 H\n0.018920 0.006984 0.338361 H\n0.151812 0.795856 0.565578 H\n0.847639 0.604865 0.732219 H\n0.479589 0.642602 0.612548 H\n0.151812 0.295856 0.934422 H\n0.348552 0.140075 0.023706 H\n0.890197 0.380362 0.792254 H\n0.876982 0.361510 0.289327 H\n0.625212 0.906129 0.595083 H\n0.250000 0.508718 0.308994 H\n0.250000 0.022453 0.992338 H\n0.390197 0.619638 0.207746 H\n0.152173 0.851399 0.378833 H\n0.848188 0.704144 0.065578 H\n0.115643 0.022888 0.857108 H\n0.979589 0.857398 0.112548 H\n0.750000 0.477547 0.492338 H\n0.347827 0.851399 0.378833 H\n0.750000 0.977547 0.007662 H\n0.374788 0.593871 0.095083 H\n0.384357 0.522888 0.642892 H\n0.616218 0.442387 0.841550 C\n0.382837 0.610202 0.644504 C\n0.883782 0.942387 0.658450 C\n0.383782 0.557613 0.158450 C\n0.250000 0.444893 0.261313 C\n0.250000 0.109719 0.992021 C\n0.750000 0.555107 0.738687 C\n0.250000 0.268793 0.901125 C\n0.750000 0.055107 0.761313 C\n0.250000 0.899804 0.390229 C\n0.617163 0.889798 0.144504 C\n0.117163 0.610202 0.644504 C\n0.250000 0.609719 0.507979 C\n0.750000 0.100196 0.609771 C\n0.882837 0.389798 0.355496 C\n0.250000 0.768793 0.598875 C\n0.117163 0.110202 0.855496 C\n0.616218 0.942387 0.658450 C\n0.750000 0.890281 0.007979 C\n0.750000 0.600196 0.890229 C\n0.750000 0.731207 0.098875 C\n0.250000 0.399804 0.109771 C\n0.883782 0.442387 0.841550 C\n0.882837 0.889798 0.144504 C\n0.382837 0.110202 0.855496 C\n0.750000 0.231207 0.401125 C\n0.116218 0.057613 0.341550 C\n0.116218 0.557613 0.158450 C\n0.750000 0.390281 0.492021 C\n0.617163 0.389798 0.355496 C\n0.383782 0.057613 0.341550 C\n0.250000 0.944893 0.238687 C\n0.750000 0.850743 0.098662 N\n0.750000 0.509363 0.827467 N\n0.250000 0.149257 0.901338 N\n0.750000 0.009363 0.672533 N\n0.250000 0.990637 0.327467 N\n0.250000 0.649257 0.598662 N\n0.750000 0.350743 0.401338 N\n0.250000 0.490637 0.172533 N\n0.250000 0.314584 0.459894 Cl\n0.456869 0.800236 0.841515 Cl\n0.043131 0.300236 0.658485 Cl\n0.250000 0.564660 0.903025 Cl\n0.956869 0.699764 0.341515 Cl\n0.543131 0.699764 0.341515 Cl\n0.750000 0.685416 0.540106 Cl\n0.456869 0.300236 0.658485 Cl\n0.043131 0.800236 0.841515 Cl\n0.750000 0.935340 0.403025 Cl\n0.750000 0.185416 0.959894 Cl\n0.250000 0.064660 0.596975 Cl\n0.956869 0.199764 0.158485 Cl\n0.543131 0.199764 0.158485 Cl\n0.750000 0.435340 0.096975 Cl\n0.250000 0.814584 0.040106 Cl\n",
"nsites": 156,
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],
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"formula_full": "Fe4 H96 C32 N8 Cl16",
"formula_reduced": "FeH24C8(NCl2)2",
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"updated_at": "2021-11-28T01:38:22.192000Z",
"spacegroup": 62
},
{
"id": "mp-1522372",
"created_at": "2022-09-04T14:47:46.396606Z",
"structure_string": "Ba1 Sr1 Dy1 W1 O6\n1.0\n0.000000 -4.232831 -4.232831\n4.232831 0.000000 -4.232831\n4.232831 -4.232831 0.000000\nBa Sr Dy W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 W\n0.736269 0.263731 0.263731 O\n0.263731 0.736269 0.736269 O\n0.736269 0.263731 0.736269 O\n0.263731 0.736269 0.263731 O\n0.736269 0.736269 0.263731 O\n0.263731 0.263731 0.736269 O\n",
"nsites": 10,
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],
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"formula_full": "Ba1 Sr1 Dy1 W1 O6",
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},
{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.55823711,
"band_gap": 3.0461,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.304000Z",
"spacegroup": 33
},
{
"id": "mp-1520978",
"created_at": "2022-09-04T14:48:01.714404Z",
"structure_string": "K1 Sr1 Ca1 Mn1 O6\n1.0\n0.000000 -4.159358 -4.159358\n4.159358 -0.000000 -4.159358\n4.159358 -4.159358 0.000000\nK Sr Ca Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.727041 0.272959 0.272959 O\n0.272959 0.727041 0.727041 O\n0.727041 0.272959 0.727041 O\n0.272959 0.727041 0.272959 O\n0.727041 0.727041 0.272959 O\n0.272959 0.272959 0.727041 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-K-Mn-O-Sr",
"density": 3.666058885774052,
"density_atomic": 0.06948500577811448,
"volume": 143.91594111588424,
"volume_molar": 8.666820550077263,
"formula_full": "K1 Sr1 Ca1 Mn1 O6",
"formula_reduced": "KSrCaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -64.16969765,
"energy_per_atom": -6.416969765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.37969765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.547000Z",
"spacegroup": 216
}
]
}