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{
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{
"id": "mp-772234",
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"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.702044 0.000000 0.000000\n-0.079417 8.685289 0.000000\n-0.023530 -0.238941 10.062657\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.259134 0.083907 0.122222 Na\n0.999300 0.252059 0.376699 Na\n0.998812 0.251676 0.873483 Na\n0.499508 0.748659 0.624559 Na\n0.253033 0.081337 0.623764 Li\n0.478100 0.268634 0.387630 Li\n0.481005 0.268567 0.881836 Li\n0.520240 0.733734 0.117645 Li\n0.978497 0.732679 0.114886 Li\n0.984662 0.736270 0.616312 Li\n0.745601 0.914362 0.374109 Li\n0.748760 0.912874 0.875300 Li\n0.746178 0.357666 0.112922 Mn\n0.744768 0.357325 0.611689 Mn\n0.245881 0.646491 0.386888 Mn\n0.248536 0.644353 0.889846 Mn\n0.254549 0.414627 0.148703 P\n0.248786 0.404749 0.647840 P\n0.744860 0.596918 0.351337 P\n0.749854 0.594084 0.854255 P\n0.748452 0.041161 0.132883 C\n0.756136 0.045226 0.635040 C\n0.258264 0.955107 0.370184 C\n0.256779 0.948183 0.860490 C\n0.277398 0.101151 0.352323 O\n0.274869 0.095301 0.844507 O\n0.751562 0.087990 0.011170 O\n0.750417 0.088622 0.512401 O\n0.743985 0.141266 0.231141 O\n0.737833 0.146177 0.731857 O\n0.063122 0.323343 0.106946 O\n0.432034 0.321976 0.089581 O\n0.062670 0.303410 0.612179 O\n0.429356 0.313754 0.590777 O\n0.270391 0.420556 0.303624 O\n0.734282 0.429374 0.402948 O\n0.269859 0.419887 0.802616 O\n0.733672 0.427262 0.905586 O\n0.253307 0.584186 0.100930 O\n0.752069 0.585689 0.195535 O\n0.233573 0.570020 0.593264 O\n0.765286 0.581880 0.699380 O\n0.563940 0.696463 0.394483 O\n0.930238 0.687683 0.404985 O\n0.568290 0.695603 0.895711 O\n0.933397 0.683882 0.911956 O\n0.244810 0.859832 0.268298 O\n0.241801 0.856553 0.756435 O\n0.251131 0.902184 0.490228 O\n0.252744 0.889031 0.977678 O\n0.749402 0.894983 0.158790 O\n0.778868 0.901289 0.664143 O\n",
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{
"id": "mp-1204092",
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"structure_string": "Na12 Zn6 B18 P12 H6 O76\n1.0\n5.921004 -10.255480 0.000000\n5.921004 10.255480 0.000000\n0.000000 0.000000 12.259744\nNa Zn B P H O\n12 6 18 12 6 76\ndirect\n0.288028 0.270815 0.707512 Na\n0.729185 0.017213 0.707512 Na\n0.982787 0.711972 0.707512 Na\n0.711972 0.729185 0.207512 Na\n0.270815 0.982787 0.207512 Na\n0.017213 0.288028 0.207512 Na\n0.333333 0.666667 0.363202 Na\n0.666667 0.333333 0.863202 Na\n0.666667 0.333333 0.351080 Na\n0.333333 0.666667 0.851080 Na\n0.000000 0.000000 0.950153 Na\n0.000000 0.000000 0.450153 Na\n0.994974 0.493830 0.452891 Zn\n0.506170 0.501144 0.452891 Zn\n0.498856 0.005026 0.452891 Zn\n0.005026 0.506170 0.952891 Zn\n0.493830 0.498856 0.952891 Zn\n0.501144 0.994974 0.952891 Zn\n0.955494 0.703678 0.303602 B\n0.296322 0.251816 0.303602 B\n0.748184 0.044506 0.303602 B\n0.044506 0.296322 0.803602 B\n0.703678 0.748184 0.803602 B\n0.251816 0.955494 0.803602 B\n0.909823 0.505853 0.198713 B\n0.494147 0.403970 0.198713 B\n0.596030 0.090177 0.198713 B\n0.090177 0.494147 0.698713 B\n0.505853 0.596030 0.698713 B\n0.403970 0.909823 0.698713 B\n0.039122 0.288908 0.602312 B\n0.711092 0.750213 0.602312 B\n0.249787 0.960878 0.602312 B\n0.960878 0.711092 0.102312 B\n0.288908 0.249787 0.102312 B\n0.750213 0.039122 0.102312 B\n0.187960 0.379712 0.418206 P\n0.620288 0.808248 0.418206 P\n0.191752 0.812040 0.418206 P\n0.812040 0.620288 0.918206 P\n0.379712 0.191752 0.918206 P\n0.808248 0.187960 0.918206 P\n0.803441 0.184695 0.492450 P\n0.815305 0.618746 0.492450 P\n0.381254 0.196559 0.492450 P\n0.196559 0.815305 0.992450 P\n0.184695 0.381254 0.992450 P\n0.618746 0.803441 0.992450 P\n0.832583 0.340960 0.117675 H\n0.659040 0.491623 0.117675 H\n0.508377 0.167417 0.117675 H\n0.167417 0.659040 0.617675 H\n0.340960 0.508377 0.617675 H\n0.491623 0.832583 0.617675 H\n0.113533 0.274742 0.509872 O\n0.725258 0.838790 0.509872 O\n0.161210 0.886467 0.509872 O\n0.886467 0.725258 0.009872 O\n0.274742 0.161210 0.009872 O\n0.838790 0.113533 0.009872 O\n0.103722 0.431666 0.368111 O\n0.568334 0.672056 0.368111 O\n0.327944 0.896278 0.368111 O\n0.896278 0.568334 0.868111 O\n0.431666 0.327944 0.868111 O\n0.672056 0.103722 0.868111 O\n0.932026 0.565247 0.299600 O\n0.434753 0.366779 0.299600 O\n0.633221 0.067974 0.299600 O\n0.067974 0.434753 0.799600 O\n0.565247 0.633221 0.799600 O\n0.366779 0.932026 0.799600 O\n0.060438 0.424817 0.602698 O\n0.575183 0.635620 0.602698 O\n0.364380 0.939562 0.602698 O\n0.939562 0.575183 0.102698 O\n0.424817 0.364380 0.102698 O\n0.635620 0.060438 0.102698 O\n0.907526 0.575909 0.539593 O\n0.424091 0.331617 0.539593 O\n0.668383 0.092474 0.539593 O\n0.092474 0.424091 0.039593 O\n0.575909 0.668383 0.039593 O\n0.331617 0.907526 0.039593 O\n0.204290 0.301855 0.322095 O\n0.698145 0.902435 0.322095 O\n0.097565 0.795710 0.322095 O\n0.795710 0.698145 0.822095 O\n0.301855 0.097565 0.822095 O\n0.902435 0.204290 0.822095 O\n0.898985 0.193436 0.585251 O\n0.806564 0.705548 0.585251 O\n0.294452 0.101015 0.585251 O\n0.101015 0.806564 0.085251 O\n0.193436 0.294452 0.085251 O\n0.705548 0.898985 0.085251 O\n0.083615 0.262907 0.703300 O\n0.737093 0.820708 0.703300 O\n0.179292 0.916385 0.703300 O\n0.916385 0.737093 0.203300 O\n0.262907 0.179292 0.203300 O\n0.820708 0.083615 0.203300 O\n0.825899 0.317381 0.456078 O\n0.682619 0.508518 0.456078 O\n0.491482 0.174101 0.456078 O\n0.174101 0.682619 0.956078 O\n0.317381 0.491482 0.956078 O\n0.508518 0.825899 0.956078 O\n0.852850 0.371436 0.194178 O\n0.628564 0.481414 0.194178 O\n0.518586 0.147150 0.194178 O\n0.147150 0.628564 0.694178 O\n0.371436 0.518586 0.694178 O\n0.481414 0.852850 0.694178 O\n0.170149 0.681235 0.461565 O\n0.318765 0.488914 0.461565 O\n0.511086 0.829851 0.461565 O\n0.829851 0.318765 0.961565 O\n0.681235 0.511086 0.961565 O\n0.488914 0.170149 0.961565 O\n0.836082 0.118488 0.394249 O\n0.881512 0.717594 0.394249 O\n0.282406 0.163918 0.394249 O\n0.163918 0.881512 0.894249 O\n0.118488 0.282406 0.894249 O\n0.717594 0.836082 0.894249 O\n0.000000 0.000000 0.750375 O\n0.000000 0.000000 0.250375 O\n0.333333 0.666667 0.163627 O\n0.666667 0.333333 0.663627 O\n",
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{
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{
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"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.942896 0.065102 0.000000\n0.063005 4.152112 0.000000\n0.000000 0.000000 11.698982\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.511360 0.511232 0.176099 Ba\n0.511360 0.511232 0.823901 Ba\n0.843559 0.839705 0.500000 Li\n0.434205 0.417784 0.500000 Sm\n0.004152 0.006445 0.000000 Co\n0.014587 0.016660 0.331866 Cu\n0.014587 0.016660 0.668134 Cu\n0.511353 0.989864 0.374743 O\n0.511353 0.989864 0.625257 O\n0.004413 0.003938 0.154673 O\n0.004413 0.003938 0.845327 O\n0.984139 0.511168 0.375047 O\n0.984139 0.511168 0.624954 O\n0.999711 0.503675 0.000000 O\n",
"nsites": 14,
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"elements": [
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"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Li-O-Sm",
"density": 6.33044216455987,
"density_atomic": 0.07311464991622124,
"volume": 191.48009347021377,
"volume_molar": 8.236571968682744,
"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
"formula_reduced": "Ba2LiSmCoCu2O7",
"formula_anonymous": "ABCD2E2F7",
"energy": -88.92249248,
"energy_per_atom": -6.351606605714286,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -82.47549248,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.362000Z",
"spacegroup": 6
},
{
"id": "mp-534982",
"created_at": "2022-09-04T14:46:02.019223Z",
"structure_string": "Al13 Si5 H14 Cl1 O34 F4\n1.0\n9.873647 0.000000 0.000000\n4.914669 8.584817 0.000000\n4.886615 2.796800 8.133117\nAl Si H Cl O F\n13 5 14 1 34 4\ndirect\n0.233475 0.601038 0.228235 Al\n0.593697 0.234783 0.236853 Al\n0.935436 0.245774 0.231187 Al\n0.227290 0.939743 0.233535 Al\n0.233668 0.228162 0.600187 Al\n0.939250 0.599862 0.213289 Al\n0.597007 0.939787 0.230187 Al\n0.232617 0.236344 0.936938 Al\n0.940417 0.215916 0.606662 Al\n0.233361 0.934961 0.595825 Al\n0.594145 0.231383 0.938296 Al\n0.234494 0.593233 0.934077 Al\n0.247033 0.252974 0.248275 Al\n0.886512 0.886580 0.342328 Si\n0.751038 0.745148 0.746812 Si\n0.343862 0.884193 0.885342 Si\n0.885798 0.339304 0.888141 Si\n0.884380 0.882205 0.882342 Si\n0.650703 0.355871 0.345070 H\n0.353597 0.650839 0.347859 H\n0.654108 0.650583 0.320081 H\n0.352051 0.346474 0.650923 H\n0.650884 0.326079 0.651361 H\n0.337262 0.646876 0.646835 H\n0.988881 0.486785 0.483935 H\n0.487968 0.063582 0.488318 H\n0.797277 0.529551 0.528313 H\n0.525752 0.811719 0.521124 H\n0.507470 0.065904 0.913133 H\n0.056767 0.466583 0.008237 H\n0.527457 0.521812 0.818900 H\n0.497183 0.496102 0.067890 H\n0.500717 0.499946 0.499413 Cl\n0.999632 0.726598 0.273941 O\n0.726202 0.998976 0.275241 O\n0.996915 0.999047 0.282968 O\n0.275170 0.996551 0.726986 O\n0.999143 0.271148 0.727597 O\n0.813560 0.808848 0.545857 O\n0.548194 0.812722 0.811502 O\n0.724391 0.275445 0.999137 O\n0.279203 0.724584 0.996302 O\n0.813703 0.543388 0.811768 O\n0.815912 0.813827 0.815065 O\n0.999644 0.271917 0.999393 O\n0.281771 0.995647 0.998531 O\n0.453711 0.455874 0.187880 O\n0.999079 0.992699 0.722806 O\n0.450085 0.184113 0.455509 O\n0.721320 0.275479 0.285291 O\n0.274946 0.721232 0.286052 O\n0.001396 0.730371 0.992328 O\n0.723719 0.995697 0.995702 O\n0.916081 0.450404 0.187205 O\n0.273033 0.285749 0.719797 O\n0.719267 0.719750 0.283219 O\n0.457299 0.904112 0.456317 O\n0.906715 0.466790 0.470023 O\n0.283413 0.717615 0.715976 O\n0.721388 0.283430 0.717498 O\n0.457531 0.182974 0.899950 O\n0.174346 0.450424 0.923787 O\n0.177149 0.167274 0.180058 O\n0.457400 0.455198 0.899737 O\n0.472865 0.172954 0.174533 O\n0.176209 0.476556 0.178805 O\n0.170378 0.175774 0.475154 O\n0.179417 0.453330 0.455428 F\n0.451838 0.901992 0.193099 F\n0.193712 0.906145 0.450362 F\n0.902706 0.195269 0.457297 F\n",
"nsites": 71,
"nelements": 6,
"elements": [
"Al",
"Si",
"H",
"Cl",
"O",
"F"
],
"chemical_system": "Al-Cl-F-H-O-Si",
"density": 2.7958426832866032,
"density_atomic": 0.10298943853653525,
"volume": 689.3910774628888,
"volume_molar": 5.847338179112084,
"formula_full": "Al13 Si5 H14 Cl1 O34 F4",
"formula_reduced": "Al13Si5H14Cl(O17F2)2",
"formula_anonymous": "AB4C5D13E14F34",
"energy": -497.09604773000007,
"energy_per_atom": -7.001352784929578,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.27604773,
"band_gap": 3.8563,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.489000Z",
"spacegroup": 1
},
{
"id": "mp-1181719",
"created_at": "2022-09-04T14:46:07.733858Z",
"structure_string": "Na2 Zn8 H12 S2 Cl2 O32\n1.0\n8.425544 0.000000 0.000000\n-4.141084 7.407980 0.000000\n-0.119726 -0.303171 12.380951\nNa Zn H S Cl O\n2 8 12 2 2 32\ndirect\n0.670154 0.313326 0.553374 Na\n0.329846 0.686674 0.446626 Na\n0.407990 0.125968 0.011112 Zn\n0.871522 0.285022 0.004107 Zn\n0.716686 0.587109 0.009358 Zn\n0.592010 0.874032 0.988888 Zn\n0.128478 0.714978 0.995893 Zn\n0.283314 0.412891 0.990642 Zn\n0.000423 0.005098 0.152599 Zn\n0.999577 0.994902 0.847401 Zn\n0.633940 0.092935 0.152655 H\n0.914776 0.527552 0.156696 H\n0.471581 0.385144 0.154047 H\n0.366060 0.907065 0.847345 H\n0.085224 0.472448 0.843304 H\n0.528419 0.614856 0.845953 H\n0.236498 0.914362 0.169632 H\n0.088550 0.322843 0.162612 H\n0.677009 0.767390 0.167135 H\n0.763502 0.085638 0.830368 H\n0.911450 0.677157 0.837388 H\n0.322991 0.232610 0.832865 H\n0.670587 0.339164 0.769249 S\n0.329413 0.660836 0.230751 S\n0.020246 0.046080 0.331841 Cl\n0.979754 0.953920 0.668159 Cl\n0.628900 0.102906 0.074679 O\n0.899293 0.522332 0.078458 O\n0.478387 0.375951 0.075886 O\n0.371100 0.897094 0.925321 O\n0.100707 0.477668 0.921542 O\n0.521613 0.624049 0.924114 O\n0.188801 0.940623 0.102788 O\n0.062379 0.249183 0.094912 O\n0.751573 0.813706 0.101814 O\n0.811199 0.059377 0.897212 O\n0.937621 0.750817 0.905088 O\n0.248427 0.186294 0.898186 O\n0.670905 0.335841 0.891570 O\n0.329095 0.664159 0.108430 O\n0.664911 0.171454 0.724278 O\n0.838877 0.498363 0.731152 O\n0.507446 0.347318 0.728945 O\n0.335089 0.828546 0.275722 O\n0.161123 0.501637 0.268848 O\n0.492554 0.652682 0.271055 O\n0.628554 0.194458 0.318431 O\n0.850291 0.609157 0.344140 O\n0.519857 0.250676 0.301973 O\n0.371446 0.805542 0.681569 O\n0.149709 0.390843 0.655860 O\n0.480143 0.749324 0.698027 O\n0.339424 0.138977 0.503110 O\n0.721879 0.023186 0.479728 O\n0.873151 0.609368 0.442842 O\n0.660576 0.861023 0.496890 O\n0.278121 0.976814 0.520272 O\n0.126849 0.390632 0.557158 O\n",
"nsites": 58,
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"H",
"S",
"Cl",
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],
"chemical_system": "Cl-H-Na-O-S-Zn",
"density": 2.6395159196250613,
"density_atomic": 0.07505441368912233,
"volume": 772.7726745056962,
"volume_molar": 8.02369969199132,
"formula_full": "Na2 Zn8 H12 S2 Cl2 O32",
"formula_reduced": "NaZn4H6SClO16",
"formula_anonymous": "ABCD4E6F16",
"energy": -303.63288909,
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"band_gap": 0.4931,
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"updated_at": "2021-11-28T01:37:23.354000Z",
"spacegroup": 2
}
]
}