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{
"id": "mp-1245057",
"created_at": "2022-09-04T14:46:12.150649Z",
"structure_string": "B40 O60\n1.0\n10.742200 0.216228 0.155865\n0.226305 11.433083 0.412689\n0.166930 0.402794 11.375581\nB O\n40 60\ndirect\n0.719483 0.529887 0.661891 B\n0.693812 0.632115 0.159447 B\n0.778775 0.433119 0.229662 B\n0.210541 0.625918 0.363722 B\n0.560673 0.194605 0.568557 B\n0.723035 0.720881 0.567639 B\n0.494689 0.764828 0.542791 B\n0.827975 0.812875 0.382137 B\n0.235802 0.450001 0.248672 B\n0.451483 0.359227 0.220486 B\n0.330610 0.767528 0.040767 B\n0.813858 0.233716 0.296799 B\n0.793726 0.005707 0.800766 B\n0.388704 0.847463 0.376586 B\n0.804812 0.626931 0.973088 B\n0.823938 0.032733 0.413593 B\n0.492869 0.081058 0.167213 B\n0.332293 0.994475 0.751511 B\n0.210170 0.251576 0.198447 B\n0.567373 0.033899 0.747013 B\n0.569249 0.420403 0.553328 B\n0.928616 0.310889 0.125176 B\n0.401664 0.567106 0.509521 B\n0.135688 0.335458 0.737184 B\n0.902290 0.337047 0.588202 B\n0.046392 0.991420 0.517135 B\n0.002250 0.584107 0.874570 B\n0.302813 0.437386 0.936791 B\n0.692710 0.460701 0.878581 B\n0.182340 0.533146 0.779378 B\n0.532472 0.373309 0.012443 B\n0.976050 0.851720 0.218068 B\n0.902090 0.915027 0.997634 B\n0.920424 0.108935 0.614644 B\n0.285089 0.840945 0.902208 B\n0.159833 0.852665 0.351402 B\n0.490664 0.177881 0.359946 B\n0.078687 0.365826 0.951036 B\n0.478008 0.740201 0.206108 B\n0.170667 0.137247 0.650956 B\n0.497791 0.089084 0.282684 O\n0.906349 0.662314 0.904520 O\n0.069039 0.069079 0.610084 O\n0.755036 0.644489 0.661511 O\n0.455544 0.652870 0.567440 O\n0.583708 0.694457 0.157423 O\n0.805438 0.732442 0.472031 O\n0.860903 0.060753 0.713947 O\n0.584237 0.127616 0.670533 O\n0.015316 0.290705 0.042442 O\n0.657038 0.502373 0.563573 O\n0.414337 0.851822 0.494514 O\n0.603871 0.304537 0.565527 O\n0.914899 0.029243 0.507730 O\n0.403062 0.795249 0.937385 O\n0.508874 0.062314 0.063187 O\n0.209334 0.799642 0.998647 O\n0.866010 0.957161 0.898335 O\n0.111480 0.915918 0.463659 O\n0.758556 0.341552 0.315360 O\n0.786273 0.930612 0.382364 O\n0.359300 0.446402 0.211970 O\n0.540255 0.343455 0.133188 O\n0.167291 0.347686 0.247693 O\n0.204804 0.387208 0.995789 O\n0.716351 0.452701 0.761114 O\n0.614914 0.790763 0.566409 O\n0.164332 0.448381 0.701023 O\n0.907392 0.443507 0.592436 O\n0.251773 0.917742 0.810348 O\n0.259427 0.157867 0.172060 O\n0.364837 0.735062 0.150917 O\n0.781180 0.139381 0.373377 O\n0.423961 0.406902 0.962386 O\n0.078942 0.896220 0.252584 O\n0.281744 0.084549 0.678428 O\n0.896858 0.215561 0.206083 O\n0.639726 0.367437 0.943298 O\n0.094899 0.623219 0.795389 O\n0.447912 0.452721 0.528098 O\n0.713357 0.557631 0.938765 O\n0.456673 0.982213 0.771507 O\n0.940751 0.883029 0.097307 O\n0.002323 0.473024 0.924808 O\n0.283234 0.890606 0.326392 O\n0.706327 0.534053 0.237037 O\n0.458543 0.290889 0.325218 O\n0.671049 0.986787 0.809035 O\n0.308736 0.585708 0.432381 O\n0.788028 0.670303 0.082212 O\n0.512672 0.142780 0.475404 O\n0.174200 0.548673 0.282558 O\n0.483655 0.790740 0.311234 O\n0.288195 0.523054 0.844779 O\n0.895727 0.225016 0.577361 O\n0.865275 0.418239 0.140320 O\n0.893046 0.783564 0.282755 O\n0.144075 0.252400 0.650230 O\n0.095852 0.296133 0.845239 O\n0.148282 0.728868 0.376427 O\n",
"nsites": 100,
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"elements": [
"B",
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],
"chemical_system": "B-O",
"density": 1.6580456226550278,
"density_atomic": 0.07171039532765647,
"volume": 1394.4979600667898,
"volume_molar": 8.397863005055068,
"formula_full": "B40 O60",
"formula_reduced": "B2O3",
"formula_anonymous": "A2B3",
"energy": -829.1784156800001,
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"energy_uncorrected": -787.95841568,
"band_gap": 4.2258,
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"is_magnetic": false,
"total_magnetization": 2.56e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.185000Z",
"spacegroup": 1
},
{
"id": "mp-690004",
"created_at": "2022-09-04T14:46:12.195894Z",
"structure_string": "Li1 Co1 P4 O12\n1.0\n5.084048 0.000000 0.000000\n-2.422174 6.728252 0.000000\n-0.931510 -2.886745 6.891923\nLi Co P O\n1 1 4 12\ndirect\n0.332219 0.280396 0.449279 Li\n0.987498 0.990429 0.988035 Co\n0.156764 0.593957 0.785035 P\n0.347602 0.800352 0.208941 P\n0.642900 0.202294 0.794577 P\n0.842719 0.398043 0.216063 P\n0.992284 0.239338 0.190236 O\n0.021593 0.759342 0.803813 O\n0.224832 0.965872 0.188927 O\n0.078620 0.618968 0.230806 O\n0.624055 0.879125 0.350537 O\n0.609056 0.316438 0.009621 O\n0.383626 0.681825 0.993932 O\n0.296545 0.541843 0.627492 O\n0.687736 0.423793 0.368738 O\n0.920416 0.381300 0.784482 O\n0.739212 0.024572 0.808340 O\n0.379277 0.146236 0.647712 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.6889921573541424,
"density_atomic": 0.07635196122285502,
"volume": 235.75032928704812,
"volume_molar": 7.887342595460856,
"formula_full": "Li1 Co1 P4 O12",
"formula_reduced": "LiCo(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -132.43168298,
"energy_per_atom": -7.357315721111111,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.216000Z",
"spacegroup": 1
},
{
"id": "mp-1639950",
"created_at": "2022-09-04T14:46:12.589768Z",
"structure_string": "Li4 Mn8 O12\n1.0\n2.731115 4.465410 0.101511\n-2.756539 4.480285 -0.069945\n-1.507203 0.039400 9.991535\nLi Mn O\n4 8 12\ndirect\n0.412174 0.424778 0.749497 Li\n0.582640 0.568693 0.251558 Li\n0.752140 0.749855 0.752722 Li\n0.253497 0.265624 0.248669 Li\n0.999231 0.502114 0.500553 Mn\n0.501669 0.997256 0.999214 Mn\n0.071835 0.090630 0.752933 Mn\n0.918874 0.918901 0.248525 Mn\n0.170882 0.658514 0.998350 Mn\n0.336405 0.833029 0.500053 Mn\n0.661988 0.171405 0.501206 Mn\n0.829900 0.333825 0.000121 Mn\n0.066363 0.795390 0.618252 O\n0.228682 0.930608 0.111043 O\n0.774990 0.034058 0.879504 O\n0.928108 0.215802 0.379774 O\n0.127457 0.394024 0.877179 O\n0.606019 0.901465 0.388935 O\n0.390590 0.103323 0.612754 O\n0.906746 0.618629 0.119959 O\n0.437779 0.726187 0.886107 O\n0.292560 0.573466 0.380238 O\n0.706329 0.430711 0.621931 O\n0.543144 0.261714 0.120920 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.442939243087757,
"density_atomic": 0.09740360443226585,
"volume": 246.397452536672,
"volume_molar": 6.182667258671907,
"formula_full": "Li4 Mn8 O12",
"formula_reduced": "LiMn2O3",
"formula_anonymous": "AB2C3",
"energy": -190.09158287,
"energy_per_atom": -7.920482619583333,
"energy_above_hull": null,
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"energy_uncorrected": -168.50358287,
"band_gap": 0.5482000000000005,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.337000Z",
"spacegroup": 1
},
{
"id": "mp-756304",
"created_at": "2022-09-04T14:46:12.178054Z",
"structure_string": "Li3 V1 Te4 O12\n1.0\n5.517906 0.000000 0.000000\n-0.649204 6.194939 0.000000\n-0.273354 -0.778099 8.028270\nLi V Te O\n3 1 4 12\ndirect\n0.467300 0.985458 0.773690 Li\n0.992034 0.408912 0.777728 Li\n0.477160 0.992988 0.274892 Li\n0.004916 0.371314 0.293497 V\n0.012269 0.981314 0.989702 Te\n0.493998 0.499202 0.503545 Te\n0.948566 0.004643 0.517461 Te\n0.537304 0.505180 0.949299 Te\n0.325478 0.228196 0.398747 O\n0.115590 0.054015 0.771792 O\n0.315306 0.892463 0.047419 O\n0.228504 0.618245 0.394192 O\n0.825031 0.673078 0.875376 O\n0.338559 0.534443 0.745353 O\n0.760806 0.520905 0.271565 O\n0.114434 0.331621 0.091676 O\n0.908059 0.310884 0.545328 O\n0.660113 0.248044 0.872672 O\n0.852417 0.080728 0.276404 O\n0.622154 0.899167 0.559261 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"Te",
"O"
],
"chemical_system": "Li-O-Te-V",
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"density_atomic": 0.07287804159892215,
"volume": 274.4310846066395,
"volume_molar": 8.263313102103261,
"formula_full": "Li3 V1 Te4 O12",
"formula_reduced": "Li3V(TeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -123.29014752999998,
"energy_per_atom": -6.1645073765,
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"spacegroup": 1
},
{
"id": "mp-1174921",
"created_at": "2022-09-04T14:46:13.927182Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.153941 0.000000 0.000000\n-1.833226 5.590731 0.000000\n-0.874757 -1.673915 7.394459\nLi Mn Co O\n7 2 3 12\ndirect\n0.495299 0.910466 0.165132 Li\n0.504495 0.253525 0.498686 Li\n0.495782 0.583136 0.837787 Li\n0.497277 0.420700 0.163649 Li\n0.503980 0.744530 0.500520 Li\n0.501883 0.090165 0.840693 Li\n0.000344 0.498769 0.999689 Li\n0.997944 0.001982 0.997876 Mn\n0.999766 0.174629 0.667965 Mn\n0.006494 0.339760 0.325244 Co\n0.998260 0.664985 0.667737 Co\n0.995728 0.823348 0.325499 Co\n0.769191 0.728425 0.090317 O\n0.778797 0.055396 0.427491 O\n0.784205 0.375551 0.738223 O\n0.773806 0.192191 0.084798 O\n0.775901 0.545359 0.426921 O\n0.763813 0.902682 0.759597 O\n0.233002 0.114094 0.233282 O\n0.242221 0.437833 0.588379 O\n0.209106 0.797872 0.905706 O\n0.240568 0.620008 0.264213 O\n0.205530 0.953879 0.583013 O\n0.226608 0.270716 0.907584 O\n",
"nsites": 24,
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"elements": [
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"Co",
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],
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"density": 4.109185539914939,
"density_atomic": 0.11264107778739062,
"volume": 213.06614311077405,
"volume_molar": 5.346309604180774,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.04915919,
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"updated_at": "2021-11-28T01:37:20.746000Z",
"spacegroup": 1
},
{
"id": "mp-759336",
"created_at": "2022-09-04T14:46:12.585605Z",
"structure_string": "Li14 Cr14 P12 O48 F6\n1.0\n6.614737 0.000000 0.000000\n-0.033067 13.573372 0.000000\n-0.297723 -6.770907 11.770749\nLi Cr P O F\n14 14 12 48 6\ndirect\n0.257950 0.921809 0.739309 Li\n0.751204 0.739516 0.817587 Li\n0.757897 0.873920 0.494497 Li\n0.257284 0.378487 0.873807 Li\n0.758480 0.181303 0.920562 Li\n0.257088 0.494042 0.619463 Li\n0.442293 0.333394 0.667557 Li\n0.941996 0.666362 0.333951 Li\n0.755302 0.506178 0.379669 Li\n0.244667 0.818091 0.078762 Li\n0.755796 0.619479 0.125150 Li\n0.254919 0.125810 0.506504 Li\n0.251207 0.260701 0.180802 Li\n0.744227 0.079424 0.260845 Li\n0.011262 0.579468 0.875015 Cr\n0.513508 0.578995 0.874682 Cr\n0.512502 0.703595 0.578026 Cr\n0.015109 0.705070 0.580174 Cr\n0.010983 0.874656 0.294593 Cr\n0.508178 0.874820 0.296826 Cr\n0.003487 0.999973 0.999725 Cr\n0.503499 0.999838 0.999347 Cr\n0.011981 0.126190 0.702559 Cr\n0.514404 0.124826 0.706201 Cr\n0.509346 0.293033 0.418418 Cr\n0.007540 0.297997 0.424162 Cr\n0.011037 0.418072 0.125279 Cr\n0.509728 0.425141 0.127014 Cr\n0.765170 0.934541 0.753181 P\n0.258753 0.753501 0.818560 P\n0.266517 0.884828 0.512943 P\n0.767243 0.371835 0.884847 P\n0.763729 0.512431 0.628151 P\n0.259772 0.180924 0.933769 P\n0.745341 0.818326 0.065258 P\n0.260945 0.487095 0.371256 P\n0.261024 0.628442 0.116471 P\n0.759744 0.116430 0.487757 P\n0.744644 0.247085 0.181234 P\n0.237735 0.065425 0.247237 P\n0.780456 0.011827 0.886448 O\n0.275849 0.886601 0.874625 O\n0.735027 0.685260 0.996375 O\n0.245247 0.999397 0.627665 O\n0.574857 0.857603 0.723418 O\n0.069352 0.725714 0.865715 O\n0.960015 0.863723 0.716032 O\n0.454738 0.713725 0.850952 O\n0.239214 0.689454 0.685747 O\n0.750343 0.373276 0.001018 O\n0.460222 0.888264 0.452681 O\n0.962402 0.435527 0.886493 O\n0.285017 0.788983 0.542493 O\n0.572776 0.424445 0.865457 O\n0.071285 0.864928 0.439542 O\n0.234888 0.996333 0.311257 O\n0.783594 0.540994 0.753041 O\n0.740285 0.627997 0.629664 O\n0.258668 0.123481 0.010696 O\n0.780355 0.246209 0.789961 O\n0.455509 0.143750 0.864200 O\n0.958350 0.453266 0.565155 O\n0.069181 0.136623 0.855655 O\n0.071619 0.559833 0.425151 O\n0.570273 0.438253 0.572884 O\n0.557971 0.863149 0.140524 O\n0.460147 0.548538 0.433611 O\n0.944437 0.852163 0.136509 O\n0.279884 0.753193 0.213101 O\n0.748170 0.875826 0.988740 O\n0.240668 0.372295 0.372213 O\n0.269918 0.456043 0.244899 O\n0.745592 0.003204 0.689274 O\n0.571537 0.134637 0.560965 O\n0.070478 0.572802 0.134590 O\n0.774352 0.212667 0.458407 O\n0.458267 0.565557 0.112869 O\n0.959247 0.113976 0.548082 O\n0.236654 0.630807 0.002735 O\n0.741853 0.310802 0.313679 O\n0.943233 0.277859 0.143079 O\n0.437923 0.135338 0.280480 O\n0.557144 0.283349 0.138223 O\n0.051739 0.143210 0.281675 O\n0.735330 0.002077 0.372262 O\n0.251229 0.312969 0.001625 O\n0.730229 0.113828 0.124976 O\n0.225499 0.988462 0.114214 O\n0.298262 0.479059 0.751063 F\n0.798900 0.727102 0.479231 F\n0.797017 0.751216 0.271319 F\n0.294389 0.247829 0.726512 F\n0.291833 0.271952 0.521297 F\n0.784869 0.523467 0.250274 F\n",
"nsites": 94,
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"elements": [
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"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P",
"density": 3.2662566307515104,
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"volume": 1056.8282944520417,
"volume_molar": 6.7706050514265135,
"formula_full": "Li14 Cr14 P12 O48 F6",
"formula_reduced": "Li7Cr7P6(O8F)3",
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"energy": -719.2870486200001,
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"updated_at": "2021-11-28T01:37:23.697000Z",
"spacegroup": 1
},
{
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{
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"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.56618428,
"energy_per_atom": -7.280118928461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.65818428,
"band_gap": 3.5433,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.282000Z",
"spacegroup": 1
},
{
"id": "mp-1173398",
"created_at": "2022-09-04T14:46:12.471398Z",
"structure_string": "Sc2 H14 S4 N2 O21\n1.0\n4.912631 -0.041792 -1.802836\n-0.492723 8.987235 -1.437259\n0.899834 0.108238 10.086876\nSc H S N O\n2 14 4 2 21\ndirect\n0.362227 0.539516 0.225966 Sc\n0.637881 0.461155 0.775041 Sc\n0.989697 0.076173 0.476085 H\n0.166116 0.073613 0.189008 H\n0.325423 0.313478 0.522323 H\n0.391304 0.013204 0.645957 H\n0.284938 0.903033 0.156902 H\n0.387589 0.664326 0.502637 H\n0.535249 0.940275 0.851645 H\n0.463682 0.057656 0.149897 H\n0.613892 0.333478 0.498307 H\n0.719504 0.096345 0.848355 H\n0.644068 0.991669 0.359844 H\n0.672767 0.689356 0.476823 H\n0.841487 0.924332 0.819999 H\n0.977462 0.900614 0.490000 H\n0.103974 0.688006 0.694056 S\n0.199088 0.290479 0.909272 S\n0.799485 0.707501 0.089258 S\n0.898069 0.316319 0.307968 S\n0.338193 0.013266 0.199237 N\n0.668682 0.985317 0.806980 N\n0.996420 0.720182 0.550973 O\n0.129897 0.822453 0.798086 O\n0.073200 0.435645 0.285147 O\n0.259345 0.145229 0.949108 O\n0.091318 0.704045 0.155646 O\n0.344899 0.320524 0.805737 O\n0.371163 0.624774 0.701165 O\n0.269973 0.413920 0.028694 O\n0.453208 0.026958 0.342931 O\n0.480328 0.665686 0.430462 O\n0.518773 0.335551 0.570064 O\n0.566495 0.970677 0.661020 O\n0.727505 0.582228 0.970287 O\n0.630425 0.379591 0.301526 O\n0.652938 0.677703 0.191895 O\n0.906572 0.293178 0.841285 O\n0.738096 0.851032 0.045947 O\n0.929193 0.571039 0.719579 O\n0.873596 0.185383 0.201655 O\n0.940699 0.974600 0.426955 O\n0.005181 0.284091 0.451279 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Sc",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S-Sc",
"density": 2.1495538086481165,
"density_atomic": 0.09335007696400842,
"volume": 460.63165021898016,
"volume_molar": 6.45113636309252,
"formula_full": "Sc2 H14 S4 N2 O21",
"formula_reduced": "Sc2H14S4N2O21",
"formula_anonymous": "A2B2C4D14E21",
"energy": -269.36485071000004,
"energy_per_atom": -6.264298853720931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.21585071,
"band_gap": 4.3955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.155000Z",
"spacegroup": 1
}
]
}