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{
"id": "mp-1176694",
"created_at": "2022-09-04T14:43:24.458564Z",
"structure_string": "Li4 Mn4 H32 S8 O48\n1.0\n4.658512 10.809189 0.000000\n-4.658512 10.809189 0.000000\n0.000000 5.173212 10.349617\nLi Mn H S O\n4 4 32 8 48\ndirect\n0.754881 0.972680 0.960808 Li\n0.566341 0.697891 0.546918 Li\n0.027320 0.245119 0.039192 Li\n0.302109 0.433659 0.453082 Li\n0.997948 0.503980 0.748571 Mn\n0.751547 0.248453 0.500000 Mn\n0.496020 0.002052 0.251429 Mn\n0.254622 0.745378 0.000000 Mn\n0.003313 0.035777 0.918210 H\n0.906840 0.363818 0.288626 H\n0.888365 0.386148 0.424712 H\n0.741447 0.521600 0.793489 H\n0.979473 0.763050 0.719786 H\n0.536810 0.492661 0.919787 H\n0.708515 0.684470 0.709952 H\n0.806932 0.804717 0.277413 H\n0.808033 0.806244 0.789666 H\n0.687843 0.704911 0.220516 H\n0.502430 0.540195 0.417828 H\n0.964223 0.996687 0.081790 H\n0.759295 0.976206 0.223641 H\n0.521641 0.742872 0.287796 H\n0.636182 0.093160 0.711374 H\n0.408627 0.864967 0.923382 H\n0.613852 0.111635 0.575288 H\n0.359361 0.912318 0.789854 H\n0.478400 0.258553 0.206511 H\n0.236950 0.020527 0.280214 H\n0.032468 0.991141 0.421081 H\n0.507339 0.463190 0.080213 H\n0.315530 0.291485 0.290048 H\n0.195283 0.193068 0.722587 H\n0.193756 0.191967 0.210334 H\n0.295089 0.312157 0.779484 H\n0.459805 0.497570 0.582172 H\n0.023794 0.240705 0.776359 H\n0.257128 0.478359 0.712204 H\n0.135033 0.591373 0.076618 H\n0.087682 0.640639 0.210146 H\n0.008859 0.967532 0.578919 H\n0.776385 0.256962 0.780971 S\n0.981937 0.502068 0.039634 S\n0.493528 0.982550 0.539933 S\n0.743038 0.223615 0.219029 S\n0.278099 0.750932 0.282959 S\n0.497932 0.018063 0.960366 S\n0.017450 0.506472 0.460067 S\n0.249068 0.721901 0.717041 S\n0.942586 0.167201 0.794974 O\n0.828384 0.284911 0.127958 O\n0.982249 0.451219 0.934252 O\n0.781221 0.273717 0.644658 O\n0.845377 0.371180 0.379007 O\n0.919415 0.455666 0.511400 O\n0.961351 0.643874 0.350860 O\n0.674650 0.422677 0.802655 O\n0.820287 0.639110 0.082077 O\n0.764111 0.593988 0.780628 O\n0.911145 0.735049 0.734827 O\n0.957520 0.042480 0.500000 O\n0.737461 0.908033 0.221067 O\n0.593560 0.760978 0.289705 O\n0.623458 0.808979 0.578289 O\n0.832799 0.057414 0.205026 O\n0.441339 0.671412 0.297400 O\n0.646712 0.968401 0.857048 O\n0.469745 0.902314 0.009591 O\n0.715089 0.171616 0.872042 O\n0.548781 0.017751 0.065748 O\n0.368356 0.845891 0.878534 O\n0.726283 0.218779 0.355342 O\n0.285164 0.768764 0.145779 O\n0.628820 0.154623 0.620993 O\n0.437140 0.990393 0.435995 O\n0.345260 0.772284 0.628660 O\n0.544334 0.080585 0.488600 O\n0.356126 0.038649 0.649140 O\n0.577323 0.325350 0.197345 O\n0.167521 0.916747 0.307615 O\n0.360890 0.179713 0.917923 O\n0.406012 0.235889 0.219372 O\n0.264951 0.088855 0.265173 O\n0.541960 0.458040 0.500000 O\n0.460783 0.539217 0.000000 O\n0.091967 0.262539 0.778933 O\n0.239022 0.406440 0.710295 O\n0.191021 0.376542 0.421711 O\n0.328588 0.558661 0.702600 O\n0.031599 0.353288 0.142952 O\n0.097686 0.530255 0.990409 O\n0.154109 0.631644 0.121466 O\n0.231236 0.714836 0.854221 O\n0.009607 0.562860 0.564005 O\n0.227716 0.654740 0.371340 O\n0.083253 0.832479 0.692385 O\n0.044713 0.955287 0.000000 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Li",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Li-Mn-O-S",
"density": 2.077873744776987,
"density_atomic": 0.09210360512994423,
"volume": 1042.3044772738108,
"volume_molar": 6.538441955126157,
"formula_full": "Li4 Mn4 H32 S8 O48",
"formula_reduced": "LiMnH8(SO6)2",
"formula_anonymous": "ABC2D8E12",
"energy": -573.67267142,
"energy_per_atom": -5.975756993958334,
"energy_above_hull": null,
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"energy_uncorrected": -534.02467142,
"band_gap": 1.6219,
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"is_magnetic": true,
"total_magnetization": 1.9974876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.265000Z",
"spacegroup": 5
},
{
"id": "mp-1154758",
"created_at": "2022-09-04T14:48:30.244493Z",
"structure_string": "Mg12 Si12 Ni8 O48\n1.0\n-5.824663 5.824663 5.824663\n5.824663 -5.824663 5.824663\n5.824663 5.824663 -5.824663\nMg Si Ni O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.587611 0.897237 0.374643 O\n0.374643 0.587611 0.897237 O\n0.287032 0.309626 0.912389 O\n0.477406 0.602763 0.190374 O\n0.309626 0.897237 0.022594 O\n0.125357 0.022594 0.212968 O\n0.374643 0.287032 0.477406 O\n0.897237 0.374643 0.587611 O\n0.190374 0.212968 0.587611 O\n0.477406 0.374643 0.287032 O\n0.897237 0.022594 0.309626 O\n0.602763 0.912389 0.125357 O\n0.912389 0.125357 0.602763 O\n0.287032 0.477406 0.374643 O\n0.587611 0.190374 0.212968 O\n0.212968 0.587611 0.190374 O\n0.022594 0.309626 0.897237 O\n0.912389 0.287032 0.309626 O\n0.022594 0.212968 0.125357 O\n0.809626 0.787032 0.412389 O\n0.190374 0.477406 0.602763 O\n0.602763 0.190374 0.477406 O\n0.212968 0.125357 0.022594 O\n0.125357 0.602763 0.912389 O\n0.412389 0.102763 0.625357 O\n0.625357 0.412389 0.102763 O\n0.712968 0.690374 0.087611 O\n0.522594 0.397237 0.809626 O\n0.690374 0.102763 0.977406 O\n0.874643 0.977406 0.787032 O\n0.625357 0.712968 0.522594 O\n0.102763 0.625357 0.412389 O\n0.874643 0.397237 0.087611 O\n0.787032 0.874643 0.977406 O\n0.397237 0.809626 0.522594 O\n0.690374 0.087611 0.712968 O\n0.809626 0.522594 0.397237 O\n0.977406 0.787032 0.874643 O\n0.087611 0.712968 0.690374 O\n0.977406 0.690374 0.102763 O\n0.787032 0.412389 0.809626 O\n0.412389 0.809626 0.787032 O\n0.712968 0.522594 0.625357 O\n0.087611 0.874643 0.397237 O\n0.397237 0.087611 0.874643 O\n0.102763 0.977406 0.690374 O\n0.522594 0.625357 0.712968 O\n0.309626 0.912389 0.287032 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Si",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Si",
"density": 3.9204498735360755,
"density_atomic": 0.10120863926424088,
"volume": 790.44635499082,
"volume_molar": 5.9502240162295585,
"formula_full": "Mg12 Si12 Ni8 O48",
"formula_reduced": "Mg3Si3(NiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -573.68534887,
"energy_per_atom": -7.1710668608749994,
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"updated_at": "2021-11-28T01:39:56.574000Z",
"spacegroup": 230
},
{
"id": "mp-705400",
"created_at": "2022-09-04T14:45:42.618397Z",
"structure_string": "Li4 Cr8 P12 O52\n1.0\n21.639400 0.000000 0.000000\n0.000000 6.180402 0.000000\n0.000000 5.056005 6.881965\nLi Cr P O\n4 8 12 52\ndirect\n0.134327 0.015058 0.305245 Li\n0.865673 0.984942 0.694755 Li\n0.365673 0.015058 0.805245 Li\n0.634327 0.984942 0.194755 Li\n0.436548 0.444042 0.282828 Cr\n0.936548 0.555958 0.217172 Cr\n0.707200 0.259877 0.454919 Cr\n0.207200 0.740123 0.045081 Cr\n0.292800 0.740123 0.545081 Cr\n0.563452 0.555958 0.717172 Cr\n0.063452 0.444042 0.782828 Cr\n0.792800 0.259877 0.954919 Cr\n0.600176 0.982953 0.794106 P\n0.796877 0.642762 0.082729 P\n0.899824 0.982953 0.294106 P\n0.417319 0.543357 0.842051 P\n0.082681 0.543357 0.342051 P\n0.917319 0.456643 0.657949 P\n0.100176 0.017047 0.705894 P\n0.399824 0.017047 0.205894 P\n0.582681 0.456643 0.157949 P\n0.203123 0.357238 0.917271 P\n0.703123 0.642762 0.582729 P\n0.296877 0.357238 0.417271 P\n0.335772 0.938865 0.296486 O\n0.919493 0.333375 0.547899 O\n0.708466 0.951089 0.445999 O\n0.835772 0.061135 0.203514 O\n0.123888 0.699781 0.164133 O\n0.064185 0.802439 0.709682 O\n0.114092 0.243912 0.477925 O\n0.080507 0.666625 0.452101 O\n0.813233 0.582986 0.933033 O\n0.313233 0.417014 0.566967 O\n0.580507 0.333375 0.047899 O\n0.236598 0.499757 0.310957 O\n0.943227 0.858713 0.225120 O\n0.935815 0.197561 0.290318 O\n0.443227 0.141287 0.274880 O\n0.291534 0.048911 0.554001 O\n0.885908 0.756088 0.522075 O\n0.791534 0.951089 0.945999 O\n0.651694 0.549299 0.736711 O\n0.348306 0.450701 0.263289 O\n0.979435 0.515200 0.711811 O\n0.151694 0.450701 0.763289 O\n0.061365 0.283604 0.013051 O\n0.435815 0.802439 0.209682 O\n0.020565 0.484800 0.288189 O\n0.876112 0.300219 0.835867 O\n0.275019 0.806137 0.948845 O\n0.479435 0.484800 0.788189 O\n0.520565 0.515200 0.211811 O\n0.376112 0.699781 0.664133 O\n0.763402 0.500243 0.689043 O\n0.556773 0.858713 0.725120 O\n0.419493 0.666625 0.952101 O\n0.438635 0.283604 0.513051 O\n0.623888 0.300219 0.335867 O\n0.564185 0.197561 0.790318 O\n0.736598 0.500243 0.189043 O\n0.186767 0.417014 0.066967 O\n0.724981 0.193863 0.051155 O\n0.686767 0.582986 0.433033 O\n0.561365 0.716396 0.486949 O\n0.775019 0.193863 0.551155 O\n0.614092 0.756088 0.022075 O\n0.263402 0.499757 0.810957 O\n0.938635 0.716396 0.986949 O\n0.056773 0.141287 0.774880 O\n0.164228 0.938865 0.796486 O\n0.664228 0.061135 0.703514 O\n0.224981 0.806137 0.448845 O\n0.848306 0.549299 0.236711 O\n0.385908 0.243912 0.977925 O\n0.208466 0.048911 0.054001 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.9721468646449654,
"density_atomic": 0.0825732148552316,
"volume": 920.3953138223352,
"volume_molar": 7.293092282476942,
"formula_full": "Li4 Cr8 P12 O52",
"formula_reduced": "LiCr2P3O13",
"formula_anonymous": "AB2C3D13",
"energy": -573.69581958,
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"updated_at": "2021-11-28T01:37:13.890000Z",
"spacegroup": 14
},
{
"id": "mp-705895",
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"structure_string": "Ba2 Nb4 Fe4 P12 O48\n1.0\n8.647472 0.000000 0.000000\n0.000000 9.283175 0.000000\n0.000000 1.145598 12.637968\nBa Nb Fe P O\n2 4 4 12 48\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.499017 0.210458 0.852916 Nb\n0.999017 0.289542 0.147084 Nb\n0.500983 0.789542 0.147084 Nb\n0.000983 0.710458 0.852916 Nb\n0.501899 0.805275 0.650210 Fe\n0.001899 0.694725 0.349790 Fe\n0.498101 0.194725 0.349790 Fe\n0.998101 0.305275 0.650210 Fe\n0.355429 0.858299 0.393673 P\n0.282821 0.502699 0.746680 P\n0.144571 0.358299 0.393673 P\n0.861358 0.359443 0.889477 P\n0.361358 0.140557 0.110523 P\n0.782821 0.997301 0.253320 P\n0.217179 0.002699 0.746680 P\n0.638642 0.859443 0.889477 P\n0.138642 0.640557 0.110523 P\n0.855429 0.641701 0.606327 P\n0.717179 0.497301 0.253320 P\n0.644571 0.141701 0.606327 P\n0.312240 0.918551 0.671031 O\n0.182186 0.821614 0.389775 O\n0.432435 0.786894 0.494539 O\n0.439721 0.791537 0.298759 O\n0.390746 0.606143 0.681924 O\n0.131729 0.523717 0.384445 O\n0.187760 0.418551 0.671031 O\n0.381921 0.389410 0.817796 O\n0.124931 0.473883 0.117643 O\n0.817994 0.417344 0.175978 O\n0.317814 0.321614 0.389775 O\n0.067565 0.286894 0.494539 O\n0.060279 0.291537 0.298759 O\n0.686409 0.320255 0.888012 O\n0.926908 0.299634 0.998850 O\n0.946841 0.290405 0.802961 O\n0.446841 0.209595 0.197039 O\n0.426908 0.200366 0.001150 O\n0.186409 0.179745 0.111988 O\n0.881921 0.110590 0.182204 O\n0.368271 0.023717 0.384445 O\n0.109254 0.106143 0.681924 O\n0.317994 0.082656 0.824022 O\n0.624931 0.026117 0.882357 O\n0.375069 0.973883 0.117643 O\n0.682006 0.917344 0.175978 O\n0.890746 0.893857 0.318076 O\n0.631729 0.976283 0.615555 O\n0.118079 0.889410 0.817796 O\n0.813591 0.820255 0.888012 O\n0.573092 0.799634 0.998850 O\n0.553159 0.790405 0.802961 O\n0.053159 0.709595 0.197039 O\n0.073092 0.700366 0.001150 O\n0.313591 0.679745 0.111988 O\n0.939721 0.708463 0.701241 O\n0.932435 0.713106 0.505461 O\n0.682186 0.678386 0.610225 O\n0.182006 0.582656 0.824022 O\n0.875069 0.526117 0.882357 O\n0.618079 0.610590 0.182204 O\n0.812240 0.581449 0.328969 O\n0.868271 0.476283 0.615555 O\n0.609254 0.393857 0.318076 O\n0.560279 0.208463 0.701241 O\n0.567565 0.213106 0.505461 O\n0.817814 0.178386 0.610225 O\n0.687760 0.081449 0.328969 O\n",
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"elements": [
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"volume": 1014.5254671450687,
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"formula_full": "Ba2 Nb4 Fe4 P12 O48",
"formula_reduced": "BaNb2Fe2(PO4)6",
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"energy": -573.75698577,
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"updated_at": "2021-11-28T01:34:41.350000Z",
"spacegroup": 14
},
{
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}