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{
"id": "mp-1177055",
"created_at": "2022-09-04T14:45:35.249205Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.795898 0.000000 0.000000\n-4.884441 -8.494254 0.000000\n-0.126637 0.035679 -14.113175\nLi V P O\n10 6 16 58\ndirect\n0.322174 0.664402 0.606278 Li\n0.229928 0.319038 0.942383 Li\n0.682197 0.909072 0.940280 Li\n0.331025 0.231664 0.557781 Li\n0.681229 0.770648 0.437761 Li\n0.315158 0.085552 0.065743 Li\n0.773334 0.679523 0.054700 Li\n0.767676 0.102614 0.554134 Li\n0.906368 0.230732 0.065250 Li\n0.029985 0.982212 0.496944 Li\n0.431256 0.431164 0.747805 V\n0.567431 0.565694 0.252071 V\n0.428348 0.994597 0.250645 V\n0.568023 0.003801 0.752284 V\n0.994897 0.569644 0.748474 V\n0.002615 0.436446 0.256038 V\n0.081355 0.767097 0.159000 P\n0.220745 0.912142 0.663124 P\n0.084015 0.309076 0.659441 P\n0.331095 0.663236 0.868825 P\n0.337511 0.666460 0.370418 P\n0.229132 0.320015 0.160663 P\n0.315742 0.226012 0.341836 P\n0.679243 0.909730 0.158373 P\n0.318836 0.087358 0.846302 P\n0.678581 0.774344 0.656082 P\n0.768703 0.682396 0.837251 P\n0.667224 0.331789 0.626874 P\n0.662924 0.331330 0.130674 P\n0.919376 0.695394 0.344697 P\n0.772113 0.087407 0.339695 P\n0.917813 0.235128 0.844307 P\n0.988687 0.795880 0.429680 O\n0.078928 0.740265 0.663603 O\n0.256837 0.013007 0.939088 O\n0.250131 0.911436 0.159336 O\n0.090259 0.615750 0.179484 O\n0.184590 0.660531 0.817653 O\n0.095622 0.472805 0.666714 O\n0.001180 0.247308 0.936364 O\n0.081936 0.337413 0.159985 O\n0.330652 0.808472 0.328399 O\n0.371902 0.899631 0.668763 O\n0.196184 0.514379 0.331067 O\n0.323169 0.656685 0.973953 O\n0.357418 0.672208 0.476477 O\n0.328928 0.510957 0.828833 O\n0.520447 0.900805 0.174743 O\n0.484372 0.813966 0.832600 O\n0.255944 0.337651 0.657662 O\n0.207292 0.209789 0.251055 O\n0.235770 0.217625 0.433020 O\n0.245015 0.245405 0.071545 O\n0.380427 0.480380 0.180296 O\n0.494385 0.673604 0.329398 O\n0.333722 0.251871 0.836627 O\n0.514016 0.627965 0.671104 O\n0.658011 0.922175 0.663372 O\n0.202059 0.985803 0.761023 O\n0.208421 0.005357 0.582927 O\n0.779023 0.004034 0.428318 O\n0.346222 0.087467 0.331597 O\n0.472419 0.384270 0.327771 O\n0.660051 0.742050 0.158388 O\n0.514532 0.328335 0.663720 O\n0.618345 0.522087 0.819818 O\n0.760093 0.759393 0.926740 O\n0.760538 0.779356 0.566848 O\n0.787597 0.791964 0.747413 O\n0.743498 0.662500 0.334011 O\n0.509125 0.182788 0.164934 O\n0.479308 0.098908 0.820599 O\n0.663107 0.481397 0.178504 O\n0.664768 0.352415 0.025626 O\n0.676830 0.337093 0.521719 O\n0.813940 0.480371 0.676149 O\n0.619199 0.090556 0.327894 O\n0.675292 0.187473 0.667914 O\n0.915214 0.661455 0.832988 O\n0.001817 0.796254 0.251122 O\n0.988276 0.757812 0.073347 O\n0.918756 0.539691 0.336855 O\n0.810584 0.328580 0.170114 O\n0.907235 0.383560 0.821099 O\n0.752473 0.085564 0.841225 O\n0.758363 0.997122 0.069050 O\n0.791027 0.996017 0.248760 O\n0.915197 0.255186 0.333319 O\n0.988871 0.204283 0.580049 O\n0.015743 0.217693 0.759161 O\n",
"nsites": 90,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.543258604986794,
"density_atomic": 0.07663872746867,
"volume": 1174.3410019013181,
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"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -681.62190307,
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"energy_uncorrected": -631.57590307,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:06.572000Z",
"spacegroup": 1
},
{
"id": "mp-675179",
"created_at": "2022-09-04T14:45:34.843980Z",
"structure_string": "Ba3 Bi2 F12\n1.0\n4.404268 0.000000 0.000000\n-2.166123 3.890735 0.000000\n-1.559068 -1.368951 17.720652\nBa Bi F\n3 2 12\ndirect\n0.088131 0.985389 0.005782 Ba\n0.897329 0.404096 0.211714 Ba\n0.663325 0.816018 0.416680 Ba\n0.445586 0.310249 0.620806 Bi\n0.383336 0.724055 0.821214 Bi\n0.789099 0.339564 0.062663 F\n0.196727 0.047336 0.161539 F\n0.594919 0.762138 0.264689 F\n0.018109 0.473466 0.626364 F\n0.971114 0.462340 0.367920 F\n0.350568 0.167401 0.478045 F\n0.664401 0.792346 0.562863 F\n0.940226 0.851682 0.852445 F\n0.656112 0.743200 0.706541 F\n0.398256 0.133629 0.747186 F\n0.637275 0.196540 0.891660 F\n0.375487 0.610551 0.951890 F\n",
"nsites": 17,
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"elements": [
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"Bi",
"F"
],
"chemical_system": "Ba-Bi-F",
"density": 5.785193924570826,
"density_atomic": 0.05598398834159352,
"volume": 303.65825128914196,
"volume_molar": 10.756898424698026,
"formula_full": "Ba3 Bi2 F12",
"formula_reduced": "Ba3Bi2F12",
"formula_anonymous": "A2B3C12",
"energy": -95.60422063,
"energy_per_atom": -5.6237776841176474,
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"total_magnetization": 2.4e-05,
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"updated_at": "2021-11-28T01:37:04.510000Z",
"spacegroup": 1
},
{
"id": "mp-1643680",
"created_at": "2022-09-04T14:45:35.214287Z",
"structure_string": "Li8 Fe2 Te2 W4 O24\n1.0\n-5.505201 -2.928853 4.264654\n5.526268 -2.938811 4.284485\n0.616132 6.216296 4.290848\nLi Fe Te W O\n8 2 2 4 24\ndirect\n0.198529 0.792360 0.267293 Li\n0.699026 0.295868 0.271346 Li\n0.719595 0.783134 0.810246 Li\n0.227547 0.277174 0.800083 Li\n0.704645 0.298091 0.811265 Li\n0.204382 0.801625 0.804963 Li\n0.282205 0.218545 0.203235 Li\n0.748482 0.741449 0.235105 Li\n0.490849 0.508206 0.999887 Fe\n0.992174 0.005124 0.002495 Fe\n0.494980 0.012191 0.518029 Te\n0.000362 0.502049 0.504954 Te\n0.997580 0.012098 0.498691 W\n0.498704 0.507253 0.504400 W\n0.494930 0.994579 0.007546 W\n0.997598 0.496778 0.004788 W\n0.948112 0.745450 0.426150 O\n0.444110 0.253652 0.424951 O\n0.939353 0.938379 0.731758 O\n0.446248 0.424191 0.737023 O\n0.742751 0.931448 0.050276 O\n0.240291 0.433461 0.046178 O\n0.778092 0.081225 0.416296 O\n0.249205 0.569690 0.439210 O\n0.448143 0.756442 0.920400 O\n0.941607 0.256955 0.942470 O\n0.571173 0.074828 0.758228 O\n0.066640 0.560943 0.745903 O\n0.426883 0.921895 0.233695 O\n0.939861 0.439827 0.256930 O\n0.549094 0.239345 0.059141 O\n0.058475 0.739036 0.043934 O\n0.245206 0.944731 0.575407 O\n0.757847 0.419249 0.555878 O\n0.251463 0.050670 0.935915 O\n0.755011 0.546257 0.943690 O\n0.079346 0.039127 0.258627 O\n0.559198 0.550157 0.258740 O\n0.075955 0.258433 0.563010 O\n0.591950 0.720478 0.574259 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Fe",
"Te",
"W",
"O"
],
"chemical_system": "Fe-Li-O-Te-W",
"density": 5.92646121776365,
"density_atomic": 0.09259521673591828,
"volume": 431.98775714387136,
"volume_molar": 6.503727700292723,
"formula_full": "Li8 Fe2 Te2 W4 O24",
"formula_reduced": "Li4FeTe(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -291.69553836,
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"spacegroup": 1
},
{
"id": "mp-759352",
"created_at": "2022-09-04T14:45:34.845415Z",
"structure_string": "K8 Li9 Fe4 O16\n1.0\n-5.567580 0.000000 0.000000\n-0.019349 -9.142123 0.000000\n1.583941 0.224839 10.368966\nK Li Fe O\n8 9 4 16\ndirect\n0.172222 0.001854 0.876452 K\n0.101824 0.718729 0.373927 K\n0.362479 0.516769 0.644443 K\n0.355846 0.268293 0.122967 K\n0.648867 0.736968 0.873508 K\n0.628552 0.492930 0.352725 K\n0.892762 0.271337 0.619613 K\n0.836976 0.000351 0.143043 K\n0.075912 0.757608 0.702694 Li\n0.162802 0.985163 0.560418 Li\n0.277569 0.492202 0.925432 Li\n0.410416 0.255332 0.804262 Li\n0.413565 0.966852 0.304217 Li\n0.594631 0.023414 0.704536 Li\n0.582525 0.740718 0.193164 Li\n0.723632 0.508684 0.070618 Li\n0.929379 0.247293 0.303516 Li\n0.175103 0.715137 0.060588 Fe\n0.349289 0.205646 0.448485 Fe\n0.670754 0.801329 0.550527 Fe\n0.824042 0.284252 0.937935 Fe\n0.148317 0.697075 0.879449 O\n0.115635 0.300264 0.873609 O\n0.149182 0.052927 0.380218 O\n0.197450 0.379976 0.418119 O\n0.393321 0.832523 0.628617 O\n0.367081 0.181018 0.624043 O\n0.332798 0.890306 0.125147 O\n0.402244 0.567176 0.114626 O\n0.596791 0.431518 0.878474 O\n0.664154 0.108089 0.878424 O\n0.576651 0.787482 0.375997 O\n0.600880 0.194781 0.355980 O\n0.848189 0.636168 0.579485 O\n0.878250 0.933550 0.644652 O\n0.878055 0.703238 0.121317 O\n0.860853 0.303707 0.119926 O\n",
"nsites": 37,
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"elements": [
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],
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"density": 2.6889090963251774,
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"volume": 527.7751970729537,
"volume_molar": 8.590098720027209,
"formula_full": "K8 Li9 Fe4 O16",
"formula_reduced": "K8Li9(FeO4)4",
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"energy": -204.99714918,
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{
"id": "mp-1221232",
"created_at": "2022-09-04T14:45:35.739819Z",
"structure_string": "Na3 Sm1 Ti2 Nb2 O12\n1.0\n5.492532 0.000000 0.000000\n0.025491 5.587302 0.000000\n0.004611 0.015786 7.831505\nNa Sm Ti Nb O\n3 1 2 2 12\ndirect\n0.493349 0.520902 0.749294 Na\n0.003876 0.018233 0.749784 Na\n0.506072 0.472707 0.250175 Na\n0.993419 0.947588 0.249992 Sm\n0.496780 0.985240 0.005562 Ti\n0.003109 0.483024 0.495057 Ti\n0.496713 0.994437 0.511861 Nb\n0.004334 0.483162 0.987435 Nb\n0.209628 0.798989 0.975990 O\n0.284864 0.294850 0.533892 O\n0.795488 0.215982 0.453608 O\n0.721362 0.734069 0.048229 O\n0.790965 0.213528 0.046830 O\n0.725409 0.731056 0.452249 O\n0.207283 0.795286 0.524935 O\n0.290010 0.291171 0.964927 O\n0.566081 0.985381 0.753211 O\n0.923652 0.491089 0.747075 O\n0.417411 0.020147 0.246745 O\n0.070194 0.523158 0.253150 O\n",
"nsites": 20,
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"formula_full": "Na3 Sm1 Ti2 Nb2 O12",
"formula_reduced": "Na3SmTi2Nb2O12",
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{
"id": "mp-778201",
"created_at": "2022-09-04T14:45:35.051341Z",
"structure_string": "Li10 Fe3 Co2 Ni3 O16\n1.0\n-5.897407 0.000000 0.000000\n2.929854 5.127154 0.000000\n-0.009093 -0.054179 -9.667219\nLi Fe Co Ni O\n10 3 2 3 16\ndirect\n0.808837 0.195277 0.551091 Li\n0.402903 0.207581 0.553237 Li\n0.684911 0.356218 0.782716 Li\n0.808976 0.624489 0.550811 Li\n0.190453 0.808824 0.058283 Li\n0.206060 0.414500 0.051333 Li\n0.356908 0.681137 0.282919 Li\n0.620852 0.813736 0.049440 Li\n0.016235 0.022850 0.988332 Li\n0.017220 0.012727 0.480593 Li\n0.183379 0.356320 0.782952 Fe\n0.184427 0.848224 0.785228 Fe\n0.359047 0.184588 0.282917 Fe\n0.350029 0.680806 0.529092 Co\n0.685224 0.350277 0.031058 Co\n0.845670 0.180692 0.286048 Ni\n0.845272 0.671342 0.287468 Ni\n0.675212 0.847635 0.787237 Ni\n0.019861 0.010320 0.180399 O\n0.018505 0.017620 0.674706 O\n0.525082 0.040444 0.151989 O\n0.353611 0.189185 0.906026 O\n0.522523 0.496121 0.154573 O\n0.676981 0.342845 0.403487 O\n0.854150 0.196631 0.911327 O\n0.980675 0.493520 0.156664 O\n0.195775 0.354874 0.410453 O\n0.854178 0.681591 0.914957 O\n0.036592 0.527174 0.654852 O\n0.495877 0.524221 0.656303 O\n0.339782 0.680836 0.904665 O\n0.196751 0.848821 0.409580 O\n0.493818 0.984256 0.655621 O\n0.674106 0.841205 0.416618 O\n",
"nsites": 34,
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"formula_full": "Li10 Fe3 Co2 Ni3 O16",
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{
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"id": "mp-1223569",
"created_at": "2022-09-04T14:45:36.842049Z",
"structure_string": "Li4 Zr8 V3 P9 O48\n1.0\n9.063654 0.000000 0.000000\n-0.037695 9.100511 0.000000\n-0.341860 -0.092634 12.887288\nLi Zr V P O\n4 8 3 9 48\ndirect\n0.784196 0.725104 0.820639 Li\n0.282807 0.774386 0.322454 Li\n0.217231 0.275040 0.181461 Li\n0.698623 0.227442 0.677817 Li\n0.249679 0.515229 0.881433 Zr\n0.745914 0.979898 0.387477 Zr\n0.757659 0.480240 0.111638 Zr\n0.255592 0.028692 0.614725 Zr\n0.269177 0.952401 0.115457 Zr\n0.760931 0.545655 0.614844 Zr\n0.733731 0.044662 0.883978 Zr\n0.234688 0.454999 0.392499 Zr\n0.100067 0.882517 0.851371 V\n0.596976 0.617077 0.351222 V\n0.904194 0.115641 0.147363 V\n0.401770 0.384421 0.644549 P\n0.120189 0.594578 0.143494 P\n0.611923 0.900346 0.643877 P\n0.884480 0.400352 0.853834 P\n0.386337 0.099448 0.357912 P\n0.534754 0.750776 0.987019 P\n0.032141 0.750451 0.492080 P\n0.467559 0.245810 0.011470 P\n0.963587 0.254655 0.514209 P\n0.457415 0.863799 0.056750 O\n0.950574 0.640199 0.561739 O\n0.544005 0.132262 0.941345 O\n0.042103 0.368408 0.446039 O\n0.178055 0.545216 0.038037 O\n0.671686 0.945729 0.538636 O\n0.830863 0.447957 0.960303 O\n0.326234 0.048451 0.461613 O\n0.422176 0.666305 0.918062 O\n0.921280 0.831924 0.421155 O\n0.581868 0.330299 0.078501 O\n0.076254 0.172238 0.582764 O\n0.323426 0.468731 0.730776 O\n0.809617 0.012729 0.235776 O\n0.689112 0.512821 0.262598 O\n0.193921 0.992559 0.766407 O\n0.155250 0.923555 0.978739 O\n0.656491 0.575186 0.476763 O\n0.846848 0.072761 0.020358 O\n0.341841 0.432344 0.535444 O\n0.192788 0.745977 0.175983 O\n0.682099 0.750471 0.677441 O\n0.809887 0.250811 0.821468 O\n0.313597 0.250291 0.328292 O\n0.053870 0.388794 0.853638 O\n0.555527 0.114087 0.361953 O\n0.950692 0.609529 0.139394 O\n0.442455 0.890647 0.640688 O\n0.094458 0.088015 0.163675 O\n0.571663 0.413147 0.653781 O\n0.909150 0.908397 0.835704 O\n0.405854 0.588690 0.340840 O\n0.377924 0.348448 0.939977 O\n0.877227 0.150023 0.440964 O\n0.623977 0.647815 0.058246 O\n0.121061 0.856599 0.562939 O\n0.339688 0.980253 0.275199 O\n0.831645 0.519995 0.774409 O\n0.660801 0.021431 0.724483 O\n0.165058 0.478446 0.228131 O\n0.356961 0.166673 0.083529 O\n0.849470 0.333324 0.584209 O\n0.645798 0.831322 0.916010 O\n0.144095 0.667247 0.422579 O\n0.129980 0.698997 0.828492 O\n0.620767 0.801004 0.330421 O\n0.879358 0.299680 0.167453 O\n0.380922 0.216593 0.655474 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Zr",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V-Zr",
"density": 3.057278031198527,
"density_atomic": 0.06773324230015117,
"volume": 1062.993554641032,
"volume_molar": 8.890967795862565,
"formula_full": "Li4 Zr8 V3 P9 O48",
"formula_reduced": "Li4Zr8V3(P3O16)3",
"formula_anonymous": "A3B4C8D9E48",
"energy": -612.3814899400002,
"energy_per_atom": -8.50529847138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.30548994,
"band_gap": 3.1339,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.062000Z",
"spacegroup": 1
}
]
}