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{
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{
"id": "mp-754086",
"created_at": "2022-09-04T14:46:25.394484Z",
"structure_string": "Li4 Cu2 S4\n1.0\n3.944790 3.969715 -0.050622\n-0.004210 7.942027 -0.000605\n0.051385 -0.000349 5.805731\nLi Cu S\n4 2 4\ndirect\n0.006887 0.496722 0.762381 Li\n0.006775 0.996443 0.762379 Li\n0.010718 0.498688 0.261651 Li\n0.010755 0.990421 0.261605 Li\n0.498810 0.000574 0.262645 Cu\n0.499771 0.000072 0.765488 Cu\n0.045611 0.227190 0.510868 S\n0.509009 0.767372 0.012518 S\n0.508771 0.223688 0.012616 S\n0.956705 0.771629 0.513801 S\n",
"nsites": 10,
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"elements": [
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"S"
],
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"density": 2.582978222866995,
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"volume": 182.00895935456506,
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"formula_full": "Li4 Cu2 S4",
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"spacegroup": 38
},
{
"id": "mp-1578402",
"created_at": "2022-09-04T14:46:25.404064Z",
"structure_string": "Mn2 Al2 W4 O16\n1.0\n5.118928 0.000036 -0.174934\n0.000041 5.672138 0.000021\n0.078705 0.000034 9.275721\nMn Al W O\n2 2 4 16\ndirect\n0.251330 0.651065 0.747618 Mn\n0.751364 0.348936 0.247627 Mn\n0.247817 0.657239 0.245078 Al\n0.747777 0.342760 0.745081 Al\n0.241692 0.161996 0.996014 W\n0.741696 0.837997 0.496026 W\n0.746144 0.829251 0.001108 W\n0.246145 0.170742 0.501119 W\n0.378057 0.391745 0.124199 O\n0.127480 0.396395 0.368410 O\n0.627425 0.603654 0.868411 O\n0.878033 0.608228 0.624202 O\n0.433204 0.889976 0.608294 O\n0.086640 0.883468 0.893181 O\n0.586622 0.116516 0.393167 O\n0.933210 0.110031 0.108297 O\n0.933588 0.639052 0.145021 O\n0.565583 0.644126 0.362107 O\n0.065544 0.355861 0.862111 O\n0.433562 0.360974 0.645009 O\n0.418077 0.883618 0.119240 O\n0.570463 0.119875 0.889716 O\n0.070464 0.880137 0.389721 O\n0.918078 0.116358 0.619243 O\n",
"nsites": 24,
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"elements": [
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"Al",
"W",
"O"
],
"chemical_system": "Al-Mn-O-W",
"density": 7.120376457857777,
"density_atomic": 0.08908648871300807,
"volume": 269.40112183920445,
"volume_molar": 6.75988115257333,
"formula_full": "Mn2 Al2 W4 O16",
"formula_reduced": "MnAl(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -214.21528366,
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"energy_uncorrected": -182.13528366,
"band_gap": 1.7209000000000003,
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"is_magnetic": true,
"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.102000Z",
"spacegroup": 7
},
{
"id": "mp-21037",
"created_at": "2022-09-04T14:46:25.408713Z",
"structure_string": "U4 Fe2 S10\n1.0\n2.995322 7.247642 0.000000\n-2.995322 7.247642 0.000000\n0.000000 0.900363 6.889637\nU Fe S\n4 2 10\ndirect\n0.686277 0.095037 0.585295 U\n0.904963 0.313723 0.914705 U\n0.095037 0.686277 0.085295 U\n0.313723 0.904963 0.414705 U\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.692015 0.865275 0.308615 S\n0.134725 0.307985 0.191385 S\n0.307985 0.134725 0.691385 S\n0.865275 0.692015 0.808615 S\n0.475420 0.709405 0.075170 S\n0.290595 0.524580 0.424830 S\n0.097637 0.902363 0.750000 S\n0.902363 0.097637 0.250000 S\n0.709405 0.475420 0.575170 S\n0.524580 0.290595 0.924830 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"U",
"Fe",
"S"
],
"chemical_system": "Fe-S-U",
"density": 7.685312948688684,
"density_atomic": 0.05348763518651763,
"volume": 299.13455594374534,
"volume_molar": 11.258940012958309,
"formula_full": "U4 Fe2 S10",
"formula_reduced": "U2FeS5",
"formula_anonymous": "AB2C5",
"energy": -126.25535897,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:32.076000Z",
"spacegroup": 15
},
{
"id": "mp-1222112",
"created_at": "2022-09-04T14:46:25.445885Z",
"structure_string": "Mn10 Cr8 O24\n1.0\n6.172223 0.000000 0.000000\n-0.028135 8.525053 0.000000\n-3.076305 -4.249233 9.203577\nMn Cr O\n10 8 24\ndirect\n0.415698 0.041468 0.333532 Mn\n0.085678 0.708367 0.667405 Mn\n0.749807 0.374523 0.001035 Mn\n0.914322 0.291633 0.332595 Mn\n0.584302 0.958532 0.666468 Mn\n0.250193 0.625477 0.998965 Mn\n0.837453 0.335232 0.669735 Mn\n0.500000 0.000000 0.000000 Mn\n0.162547 0.664768 0.330265 Mn\n0.500000 0.500000 0.500000 Mn\n0.167572 0.165758 0.833503 Cr\n0.832428 0.834242 0.166497 Cr\n0.669902 0.666246 0.834035 Cr\n0.330098 0.333754 0.165965 Cr\n0.000000 0.000000 0.500000 Cr\n0.334472 0.333428 0.667172 Cr\n0.000000 0.000000 0.000000 Cr\n0.665528 0.666572 0.332828 Cr\n0.631894 0.427457 0.335182 O\n0.303480 0.094309 0.666455 O\n0.969666 0.761923 0.001750 O\n0.356318 0.576350 0.179352 O\n0.023360 0.242951 0.513237 O\n0.688220 0.910271 0.847143 O\n0.493220 0.725875 0.481650 O\n0.165422 0.394158 0.815283 O\n0.831079 0.061797 0.148817 O\n0.175468 0.432687 0.321254 O\n0.862031 0.101526 0.666363 O\n0.527864 0.769260 0.999612 O\n0.696520 0.905691 0.333545 O\n0.368106 0.572543 0.664818 O\n0.030334 0.238077 0.998250 O\n0.976640 0.757049 0.486763 O\n0.643682 0.423650 0.820648 O\n0.311780 0.089729 0.152857 O\n0.834578 0.605842 0.184717 O\n0.506780 0.274125 0.518350 O\n0.168921 0.938203 0.851183 O\n0.137969 0.898474 0.333637 O\n0.824532 0.567313 0.678746 O\n0.472136 0.230740 0.000388 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.626722884286907,
"density_atomic": 0.08672692415862114,
"volume": 484.27867594131624,
"volume_molar": 6.943796079964362,
"formula_full": "Mn10 Cr8 O24",
"formula_reduced": "Mn5Cr4O12",
"formula_anonymous": "A4B5C12",
"energy": -381.08912799,
"energy_per_atom": -9.073550666428572,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:35.385000Z",
"spacegroup": 2
},
{
"id": "mp-774872",
"created_at": "2022-09-04T14:46:25.455754Z",
"structure_string": "Na15 Ni6 P6 C6 O42\n1.0\n5.193419 0.000000 0.000000\n-0.216949 8.830580 0.000000\n-0.006494 -0.022272 20.045438\nNa Ni P C O\n15 6 6 6 42\ndirect\n0.224152 0.082329 0.416213 Na\n0.747242 0.264986 0.670922 Na\n0.747491 0.264267 0.829385 Na\n0.747993 0.263941 0.003711 Na\n0.751310 0.258402 0.162328 Na\n0.745911 0.266846 0.336221 Na\n0.743612 0.271560 0.497499 Na\n0.253954 0.734209 0.997362 Na\n0.254236 0.732938 0.663668 Na\n0.252339 0.735317 0.329415 Na\n0.256397 0.728559 0.502354 Na\n0.254278 0.733921 0.836176 Na\n0.248619 0.741352 0.171027 Na\n0.775728 0.917947 0.583452 Na\n0.776135 0.918932 0.916908 Na\n0.219315 0.348230 0.249404 Ni\n0.220863 0.347045 0.916660 Ni\n0.221026 0.346206 0.583675 Ni\n0.780770 0.651762 0.083921 Ni\n0.779086 0.653488 0.416202 Ni\n0.780968 0.652419 0.750055 Ni\n0.282949 0.417216 0.416450 P\n0.280641 0.418493 0.750258 P\n0.280534 0.418988 0.083289 P\n0.717048 0.582601 0.916829 P\n0.717146 0.582696 0.583412 P\n0.719974 0.581366 0.249767 P\n0.286059 0.067827 0.249598 C\n0.286305 0.063684 0.916703 C\n0.287095 0.062423 0.583340 C\n0.713115 0.937480 0.416622 C\n0.713862 0.932077 0.083729 C\n0.714072 0.933457 0.750033 C\n0.683015 0.073043 0.082545 O\n0.681658 0.074337 0.749896 O\n0.684414 0.081995 0.417251 O\n0.060404 0.128702 0.250188 O\n0.059729 0.121197 0.582271 O\n0.059421 0.122560 0.916684 O\n0.477710 0.166509 0.249208 O\n0.485763 0.156011 0.583781 O\n0.484874 0.157323 0.916673 O\n0.208316 0.325074 0.020588 O\n0.208127 0.324977 0.145750 O\n0.208317 0.324443 0.812944 O\n0.210984 0.317772 0.354412 O\n0.209621 0.318053 0.478246 O\n0.207621 0.324336 0.687625 O\n0.857527 0.426711 0.249394 O\n0.858026 0.430964 0.583877 O\n0.856232 0.430324 0.916775 O\n0.579875 0.453708 0.083018 O\n0.580054 0.450473 0.416763 O\n0.578614 0.453854 0.750322 O\n0.420565 0.546353 0.250009 O\n0.419549 0.550088 0.916766 O\n0.420022 0.549295 0.583185 O\n0.142955 0.573471 0.083662 O\n0.141452 0.572370 0.750179 O\n0.142303 0.569059 0.416104 O\n0.792038 0.675241 0.187205 O\n0.792296 0.675157 0.312388 O\n0.789206 0.682514 0.645311 O\n0.789557 0.682062 0.978771 O\n0.790021 0.681834 0.521588 O\n0.790017 0.682204 0.855119 O\n0.522201 0.833494 0.084109 O\n0.514527 0.843858 0.416173 O\n0.522261 0.834716 0.750069 O\n0.939586 0.871310 0.083039 O\n0.940471 0.878836 0.417737 O\n0.939814 0.873614 0.750134 O\n0.315500 0.917937 0.582664 O\n0.316896 0.926890 0.250880 O\n0.315187 0.919333 0.916775 O\n",
"nsites": 75,
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"Ni",
"P",
"C",
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],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.938655981934731,
"density_atomic": 0.08158364810823433,
"volume": 919.3018667233412,
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"formula_full": "Na15 Ni6 P6 C6 O42",
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"energy": -512.24665805,
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"spacegroup": 1
},
{
"id": "mp-1199490",
"created_at": "2022-09-04T14:46:25.457507Z",
"structure_string": "Mn4 H64 C16 S16 N32 Cl8\n1.0\n13.822570 0.000000 0.000000\n0.000000 13.822570 0.000000\n0.000000 0.000000 9.765926\nMn H C S N Cl\n4 64 16 16 32 8\ndirect\n0.750000 0.250000 0.250000 Mn\n0.250000 0.750000 0.250000 Mn\n0.250000 0.250000 0.750000 Mn\n0.750000 0.750000 0.750000 Mn\n0.750883 0.950778 0.483240 H\n0.249117 0.049222 0.483240 H\n0.549222 0.250883 0.983240 H\n0.450778 0.749117 0.983240 H\n0.749117 0.549222 0.016760 H\n0.250883 0.450778 0.016760 H\n0.950778 0.249117 0.516760 H\n0.049222 0.750883 0.516760 H\n0.750979 0.077680 0.466278 H\n0.249021 0.922320 0.466278 H\n0.422320 0.250979 0.966278 H\n0.577680 0.749021 0.966278 H\n0.749021 0.422320 0.033722 H\n0.250979 0.577680 0.033722 H\n0.077680 0.249021 0.533722 H\n0.922320 0.750979 0.533722 H\n0.668308 0.855281 0.327936 H\n0.331692 0.144719 0.327936 H\n0.644719 0.168308 0.827936 H\n0.355281 0.831692 0.827936 H\n0.831692 0.644719 0.172064 H\n0.168308 0.355281 0.172064 H\n0.855281 0.331692 0.672064 H\n0.144719 0.668308 0.672064 H\n0.603716 0.911972 0.194789 H\n0.396284 0.088028 0.194789 H\n0.588028 0.103716 0.694789 H\n0.411972 0.896284 0.694789 H\n0.896284 0.588028 0.305211 H\n0.103716 0.411972 0.305211 H\n0.911972 0.396284 0.805211 H\n0.088028 0.603716 0.805211 H\n0.137751 0.126032 0.102726 H\n0.862249 0.873968 0.102726 H\n0.373968 0.637751 0.602726 H\n0.626032 0.362249 0.602726 H\n0.362249 0.373968 0.397274 H\n0.637751 0.626032 0.397274 H\n0.126032 0.862249 0.897274 H\n0.873968 0.137751 0.897274 H\n0.080535 0.048681 0.220507 H\n0.919465 0.951319 0.220507 H\n0.451319 0.580535 0.720507 H\n0.548681 0.419465 0.720507 H\n0.419465 0.451319 0.279493 H\n0.580535 0.548681 0.279493 H\n0.048681 0.919465 0.779493 H\n0.951319 0.080535 0.779493 H\n0.054018 0.255059 0.009100 H\n0.945982 0.744941 0.009100 H\n0.244941 0.554018 0.509100 H\n0.755059 0.445982 0.509100 H\n0.445982 0.244941 0.490900 H\n0.554018 0.755059 0.490900 H\n0.255059 0.945982 0.990900 H\n0.744941 0.054018 0.990900 H\n0.940374 0.286076 0.076082 H\n0.059626 0.713924 0.076082 H\n0.213924 0.440374 0.576082 H\n0.786076 0.559626 0.576082 H\n0.559626 0.213924 0.423918 H\n0.440374 0.786076 0.423918 H\n0.286076 0.059626 0.923918 H\n0.713924 0.940374 0.923918 H\n0.999464 0.164729 0.159573 C\n0.000536 0.835271 0.159573 C\n0.335271 0.499464 0.659573 C\n0.664729 0.500536 0.659573 C\n0.500536 0.335271 0.340427 C\n0.499464 0.664729 0.340427 C\n0.164729 0.000536 0.840427 C\n0.835271 0.999464 0.840427 C\n0.675574 0.004621 0.318503 C\n0.324426 0.995379 0.318503 C\n0.495379 0.175574 0.818503 C\n0.504621 0.824426 0.818503 C\n0.824426 0.495379 0.181497 C\n0.175574 0.504621 0.181497 C\n0.004621 0.324426 0.681497 C\n0.995379 0.675574 0.681497 C\n0.905225 0.136785 0.266712 S\n0.094775 0.863215 0.266712 S\n0.363215 0.405225 0.766712 S\n0.636785 0.594775 0.766712 S\n0.594775 0.363215 0.233288 S\n0.405225 0.636785 0.233288 S\n0.136785 0.094775 0.733288 S\n0.863215 0.905225 0.733288 S\n0.638479 0.103031 0.224684 S\n0.361521 0.896969 0.224684 S\n0.396969 0.138479 0.724684 S\n0.603031 0.861521 0.724684 S\n0.861521 0.396969 0.275316 S\n0.138479 0.603031 0.275316 S\n0.103031 0.361521 0.775316 S\n0.896969 0.638479 0.775316 S\n0.729580 0.011308 0.431530 N\n0.270420 0.988692 0.431530 N\n0.488692 0.229580 0.931530 N\n0.511308 0.770420 0.931530 N\n0.770420 0.488692 0.068470 N\n0.229580 0.511308 0.068470 N\n0.011308 0.270420 0.568470 N\n0.988692 0.729580 0.568470 N\n0.649123 0.916461 0.275738 N\n0.350877 0.083539 0.275738 N\n0.583539 0.149123 0.775738 N\n0.416461 0.850877 0.775738 N\n0.850877 0.583539 0.224262 N\n0.149123 0.416461 0.224262 N\n0.916461 0.350877 0.724262 N\n0.083539 0.649123 0.724262 N\n0.079411 0.109998 0.162318 N\n0.920589 0.890002 0.162318 N\n0.390002 0.579411 0.662318 N\n0.609998 0.420589 0.662318 N\n0.420589 0.390002 0.337682 N\n0.579411 0.609998 0.337682 N\n0.109998 0.920589 0.837682 N\n0.890002 0.079411 0.837682 N\n0.996999 0.239244 0.071633 N\n0.003001 0.760756 0.071633 N\n0.260756 0.496999 0.571633 N\n0.739244 0.503001 0.571633 N\n0.503001 0.260756 0.428367 N\n0.496999 0.739244 0.428367 N\n0.239244 0.003001 0.928367 N\n0.760756 0.996999 0.928367 N\n0.747246 0.255784 0.985508 Cl\n0.252754 0.744216 0.985508 Cl\n0.244216 0.247246 0.485508 Cl\n0.755784 0.752754 0.485508 Cl\n0.752754 0.244216 0.514492 Cl\n0.247246 0.755784 0.514492 Cl\n0.255784 0.252754 0.014492 Cl\n0.744216 0.747246 0.014492 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
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"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mn-N-S",
"density": 1.5318532032339969,
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"volume": 1865.91143006559,
"volume_molar": 8.026272341105628,
"formula_full": "Mn4 H64 C16 S16 N32 Cl8",
"formula_reduced": "MnH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -817.2673214700001,
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"total_magnetization": 28.0004627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.458000Z",
"spacegroup": 9
}
]
}