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{
"id": "mp-1200045",
"created_at": "2022-09-04T14:48:21.374346Z",
"structure_string": "Bi24 N20 O104\n1.0\n0.000000 -9.264172 0.000000\n-14.210309 0.000000 6.159483\n-0.169903 0.000000 -17.257124\nBi N O\n24 20 104\ndirect\n0.170756 0.445883 0.896801 Bi\n0.329244 0.945883 0.396801 Bi\n0.829244 0.554117 0.103199 Bi\n0.670756 0.054117 0.603199 Bi\n0.151804 0.661968 0.843080 Bi\n0.348196 0.161968 0.343080 Bi\n0.848196 0.338032 0.156920 Bi\n0.651804 0.838032 0.656920 Bi\n0.480694 0.599139 0.963412 Bi\n0.019306 0.099139 0.463412 Bi\n0.519306 0.400861 0.036588 Bi\n0.980694 0.900861 0.536588 Bi\n0.197788 0.411775 0.672499 Bi\n0.302212 0.911775 0.172499 Bi\n0.802212 0.588225 0.327501 Bi\n0.697788 0.088225 0.827501 Bi\n0.487027 0.580731 0.730502 Bi\n0.012973 0.080731 0.230502 Bi\n0.512973 0.419269 0.269498 Bi\n0.987027 0.919269 0.769498 Bi\n0.512003 0.373984 0.774336 Bi\n0.987997 0.873984 0.274336 Bi\n0.487997 0.626016 0.225664 Bi\n0.012003 0.126016 0.725664 Bi\n0.679238 0.815701 0.175526 N\n0.820762 0.315701 0.675526 N\n0.320762 0.184299 0.824474 N\n0.179238 0.684299 0.324474 N\n0.299329 0.789073 0.718135 N\n0.200671 0.289073 0.218135 N\n0.700671 0.210927 0.281865 N\n0.799329 0.710927 0.781865 N\n0.805464 0.696301 0.966506 N\n0.694536 0.196301 0.466506 N\n0.194536 0.303699 0.033494 N\n0.305464 0.803699 0.533494 N\n0.196215 0.882145 0.982363 N\n0.303785 0.382145 0.482363 N\n0.803785 0.117855 0.017637 N\n0.696215 0.617855 0.517637 N\n0.168199 0.654791 0.112176 N\n0.331801 0.154791 0.612176 N\n0.831801 0.345209 0.887824 N\n0.668199 0.845209 0.387824 N\n0.443353 0.419311 0.673627 O\n0.056647 0.919311 0.173627 O\n0.556647 0.580689 0.326373 O\n0.943353 0.080689 0.826373 O\n0.395275 0.681527 0.854096 O\n0.104725 0.181527 0.354096 O\n0.604725 0.318473 0.145904 O\n0.895275 0.818473 0.645904 O\n0.069130 0.500254 0.800326 O\n0.430870 0.000254 0.300326 O\n0.930870 0.499746 0.199674 O\n0.569130 0.999746 0.699674 O\n0.416614 0.451077 0.930549 O\n0.083386 0.951077 0.430549 O\n0.583386 0.548923 0.069451 O\n0.916614 0.048923 0.569451 O\n0.248978 0.562190 0.723075 O\n0.251022 0.062190 0.223075 O\n0.751022 0.437810 0.276925 O\n0.748978 0.937810 0.776925 O\n0.273838 0.371951 0.775983 O\n0.226162 0.871951 0.275983 O\n0.726162 0.628049 0.224017 O\n0.773838 0.128049 0.724017 O\n0.243514 0.590395 0.920292 O\n0.256486 0.090395 0.420292 O\n0.756486 0.409605 0.079708 O\n0.743514 0.909605 0.579708 O\n0.544585 0.527656 0.828961 O\n0.955415 0.027656 0.328961 O\n0.455415 0.472344 0.171039 O\n0.044585 0.972344 0.671039 O\n0.695783 0.897719 0.230797 O\n0.804217 0.397719 0.730797 O\n0.304217 0.102281 0.769203 O\n0.195783 0.602281 0.269203 O\n0.554640 0.783879 0.149967 O\n0.945360 0.283879 0.649967 O\n0.445360 0.216121 0.850033 O\n0.054640 0.716121 0.350033 O\n0.790083 0.765256 0.146979 O\n0.709917 0.265256 0.646979 O\n0.209917 0.234744 0.853021 O\n0.290083 0.734744 0.353021 O\n0.310889 0.872752 0.725854 O\n0.189111 0.372752 0.225854 O\n0.689111 0.127248 0.274146 O\n0.810889 0.627248 0.774146 O\n0.407520 0.734613 0.695355 O\n0.092480 0.234613 0.195355 O\n0.592480 0.265387 0.304645 O\n0.907520 0.765387 0.804645 O\n0.179331 0.758142 0.732256 O\n0.320669 0.258142 0.232256 O\n0.820669 0.241858 0.267744 O\n0.679331 0.741858 0.767744 O\n0.937341 0.715508 0.970470 O\n0.562659 0.215508 0.470470 O\n0.062659 0.284492 0.029530 O\n0.437341 0.784492 0.529530 O\n0.710588 0.751565 0.962169 O\n0.789412 0.251565 0.462169 O\n0.289412 0.248435 0.037831 O\n0.210588 0.748435 0.537831 O\n0.767339 0.616938 0.967346 O\n0.732661 0.116938 0.467346 O\n0.232661 0.383062 0.032654 O\n0.267339 0.883062 0.532654 O\n0.221658 0.809736 0.998562 O\n0.278342 0.309736 0.498562 O\n0.778342 0.190264 0.001438 O\n0.721658 0.690264 0.501438 O\n0.158188 0.871448 0.909113 O\n0.341812 0.371448 0.409113 O\n0.841812 0.128552 0.090887 O\n0.658188 0.628552 0.590887 O\n0.211750 0.962577 0.039521 O\n0.288250 0.462577 0.539521 O\n0.788250 0.037423 0.960479 O\n0.711750 0.537423 0.460479 O\n0.162319 0.566908 0.073443 O\n0.337681 0.066908 0.573443 O\n0.837681 0.433092 0.926557 O\n0.662319 0.933092 0.426557 O\n0.057605 0.698037 0.152169 O\n0.442395 0.198037 0.652169 O\n0.942395 0.301963 0.847831 O\n0.557605 0.801963 0.347831 O\n0.283784 0.698872 0.112321 O\n0.216216 0.198872 0.612321 O\n0.716216 0.301128 0.887679 O\n0.783784 0.801128 0.387679 O\n0.965829 0.457777 0.540131 O\n0.534171 0.957777 0.040131 O\n0.034171 0.542223 0.459869 O\n0.465829 0.042223 0.959869 O\n0.015679 0.580840 0.535966 O\n0.484321 0.080840 0.035966 O\n0.984321 0.419160 0.464034 O\n0.515679 0.919160 0.964034 O\n0.643035 0.429871 0.562871 O\n0.856965 0.929871 0.062871 O\n0.356965 0.570129 0.437129 O\n0.143035 0.070129 0.937129 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Bi",
"N",
"O"
],
"chemical_system": "Bi-N-O",
"density": 5.065303743218675,
"density_atomic": 0.06486848524259081,
"volume": 2281.5393244735023,
"volume_molar": 9.28361551449645,
"formula_full": "Bi24 N20 O104",
"formula_reduced": "Bi6N5O26",
"formula_anonymous": "A5B6C26",
"energy": -867.8544209400001,
"energy_per_atom": -5.863881222567568,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -851.11042094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9982496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.219000Z",
"spacegroup": 14
},
{
"id": "mp-34563",
"created_at": "2022-09-04T14:48:21.284229Z",
"structure_string": "Mn4 Cu2 O8\n1.0\n-3.038958 3.064101 4.207451\n3.038958 -3.064101 4.207451\n3.038958 3.064101 -4.207451\nMn Cu O\n4 2 8\ndirect\n0.880245 0.130245 0.750000 Mn\n0.119755 0.869755 0.250000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.255514 0.730253 0.974739 O\n0.251818 0.731918 0.519901 O\n0.255514 0.280776 0.525261 O\n0.287983 0.268082 0.019901 O\n0.712017 0.731918 0.980099 O\n0.748182 0.268082 0.480099 O\n0.744486 0.719224 0.474739 O\n0.744486 0.269747 0.025261 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.031401721216833,
"density_atomic": 0.0893349097415699,
"volume": 156.71365248478477,
"volume_molar": 6.741083387693554,
"formula_full": "Mn4 Cu2 O8",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
"energy": -107.26898045,
"energy_per_atom": -7.662070032142857,
"energy_above_hull": null,
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"energy_uncorrected": -95.10098045,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 14.0012295,
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"updated_at": "2021-11-28T01:39:41.144000Z",
"spacegroup": 74
},
{
"id": "mp-849621",
"created_at": "2022-09-04T14:48:21.289122Z",
"structure_string": "Li6 Mn8 P16 O56\n1.0\n9.762951 -0.065277 0.086118\n0.063659 9.760659 0.001858\n-2.281928 0.010883 11.019717\nLi Mn P O\n6 8 16 56\ndirect\n0.410918 0.594146 0.979002 Li\n0.334949 0.909945 0.458517 Li\n0.393809 0.215937 0.548188 Li\n0.910853 0.905978 0.979032 Li\n0.835232 0.589903 0.458560 Li\n0.893773 0.283700 0.548465 Li\n0.202791 0.924740 0.673622 Mn\n0.253543 0.212976 0.826745 Mn\n0.216434 0.728776 0.164232 Mn\n0.305476 0.432470 0.334987 Mn\n0.702600 0.574703 0.673202 Mn\n0.753330 0.286836 0.826681 Mn\n0.716208 0.771405 0.163918 Mn\n0.805760 0.067986 0.335108 Mn\n0.022677 0.443911 0.755902 P\n0.114537 0.713546 0.882556 P\n0.065067 0.931723 0.244992 P\n0.133781 0.153864 0.423843 P\n0.379794 0.639682 0.572990 P\n0.429447 0.422890 0.760369 P\n0.522685 0.055627 0.755627 P\n0.380062 0.213658 0.121170 P\n0.614661 0.785979 0.882096 P\n0.469935 0.938110 0.241492 P\n0.564965 0.568666 0.245143 P\n0.633696 0.346642 0.424236 P\n0.880068 0.860279 0.573058 P\n0.929656 0.076927 0.760470 P\n0.879913 0.286603 0.121197 P\n0.969866 0.562290 0.241348 P\n0.021167 0.418003 0.625273 O\n0.037396 0.859022 0.568402 O\n0.080393 0.087409 0.735893 O\n0.106063 0.340860 0.847172 O\n0.096338 0.588223 0.787657 O\n0.192586 0.821576 0.820222 O\n0.217771 0.661247 0.998395 O\n0.020840 0.246005 0.091651 O\n0.126496 0.078137 0.294000 O\n0.068495 0.914957 0.112124 O\n0.118022 0.559599 0.206520 O\n0.204978 0.290453 0.410638 O\n0.171057 0.823455 0.310812 O\n0.229037 0.064207 0.519663 O\n0.293409 0.563080 0.464733 O\n0.336377 0.303076 0.696468 O\n0.325395 0.783510 0.587631 O\n0.368082 0.044615 0.784674 O\n0.364271 0.560256 0.694351 O\n0.411547 0.428279 0.889185 O\n0.475382 0.746925 0.905004 O\n0.290923 0.162242 0.001455 O\n0.313838 0.326791 0.185540 O\n0.402706 0.089985 0.215315 O\n0.415933 0.577587 0.273043 O\n0.377581 0.840863 0.151517 O\n0.521018 0.081635 0.625010 O\n0.484686 0.333764 0.443084 O\n0.536970 0.640682 0.568103 O\n0.473797 0.915058 0.372428 O\n0.606127 0.158683 0.846889 O\n0.580207 0.412208 0.735911 O\n0.596576 0.911434 0.787337 O\n0.693139 0.678159 0.819762 O\n0.717745 0.838529 0.998000 O\n0.520984 0.254008 0.091501 O\n0.568371 0.584875 0.112270 O\n0.626706 0.422504 0.294555 O\n0.618017 0.940706 0.206540 O\n0.705193 0.210234 0.411095 O\n0.670881 0.677134 0.310756 O\n0.728913 0.436356 0.520281 O\n0.794038 0.937374 0.464935 O\n0.836372 0.196486 0.696445 O\n0.825325 0.716525 0.587256 O\n0.868116 0.454768 0.784938 O\n0.911755 0.071798 0.889295 O\n0.864677 0.939336 0.694611 O\n0.975393 0.752649 0.905672 O\n0.790650 0.337549 0.001448 O\n0.813645 0.173602 0.185728 O\n0.902776 0.410312 0.215328 O\n0.877335 0.659147 0.151242 O\n0.916039 0.922810 0.272850 O\n0.984789 0.166833 0.442826 O\n0.973736 0.585722 0.372243 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.955795532996295,
"density_atomic": 0.08174406649392296,
"volume": 1052.0641275705734,
"volume_molar": 7.3670677497402215,
"formula_full": "Li6 Mn8 P16 O56",
"formula_reduced": "Li3Mn4(P2O7)4",
"formula_anonymous": "A3B4C8D28",
"energy": -631.66516601,
"energy_per_atom": -7.344943790813954,
"energy_above_hull": null,
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"energy_uncorrected": -579.84916601,
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:07.786000Z",
"spacegroup": 7
},
{
"id": "mp-1217215",
"created_at": "2022-09-04T14:48:21.377427Z",
"structure_string": "Ti4 Mn1 S8\n1.0\n1.721414 -2.981577 0.000000\n1.721414 2.981577 0.000000\n0.000000 0.000000 23.682383\nTi Mn S\n4 1 8\ndirect\n0.000000 0.000000 0.626730 Ti\n0.000000 0.000000 0.373270 Ti\n0.000000 0.000000 0.124953 Ti\n0.000000 0.000000 0.875047 Ti\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.561475 S\n0.333333 0.666667 0.315331 S\n0.333333 0.666667 0.065243 S\n0.333333 0.666667 0.815134 S\n0.666667 0.333333 0.438525 S\n0.666667 0.333333 0.184866 S\n0.666667 0.333333 0.934757 S\n0.666667 0.333333 0.684669 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"S"
],
"chemical_system": "Mn-S-Ti",
"density": 3.4353142279147786,
"density_atomic": 0.053475714496408075,
"volume": 243.10100617492824,
"volume_molar": 11.261449831408054,
"formula_full": "Ti4 Mn1 S8",
"formula_reduced": "Ti4MnS8",
"formula_anonymous": "AB4C8",
"energy": -93.33623427,
"energy_per_atom": -7.179710328461539,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -89.31223427,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.2048729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.773000Z",
"spacegroup": 164
},
{
"id": "mp-1218216",
"created_at": "2022-09-04T14:48:21.418156Z",
"structure_string": "Sr1 Nd3 Fe4 As4 O4\n1.0\n-2.907517 2.907517 9.441099\n2.907517 -2.907517 9.441099\n2.907517 2.907517 -9.441099\nSr Nd Fe As O\n1 3 4 4 4\ndirect\n0.434613 0.434613 0.000000 Sr\n0.942430 0.942430 0.000000 Nd\n0.558745 0.058745 0.500000 Nd\n0.058745 0.558745 0.500000 Nd\n0.499784 0.999428 0.000000 Fe\n0.999428 0.499784 0.000000 Fe\n0.499784 0.499784 0.500357 Fe\n0.999428 0.999428 0.499643 Fe\n0.663465 0.663465 0.000000 As\n0.164052 0.164052 0.000000 As\n0.335172 0.835172 0.500000 As\n0.835172 0.335172 0.500000 As\n0.246398 0.758193 0.000000 O\n0.758193 0.246398 0.000000 O\n0.246398 0.246398 0.488204 O\n0.758193 0.758193 0.511796 O\n",
"nsites": 16,
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"elements": [
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"Nd",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-Nd-O-Sr",
"density": 5.760105925611394,
"density_atomic": 0.050117905655219876,
"volume": 319.24717904355543,
"volume_molar": 12.015946558957582,
"formula_full": "Sr1 Nd3 Fe4 As4 O4",
"formula_reduced": "SrNd3Fe4(AsO)4",
"formula_anonymous": "AB3C4D4E4",
"energy": -113.13124502,
"energy_per_atom": -7.07070281375,
"energy_above_hull": null,
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"energy_uncorrected": -101.35924502,
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"updated_at": "2021-11-28T01:39:03.029000Z",
"spacegroup": 107
},
{
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