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{
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{
"id": "mp-778677",
"created_at": "2022-09-04T14:41:01.482573Z",
"structure_string": "Li4 Ti1 Fe3 Cu2 P6 O24\n1.0\n8.575808 0.000000 0.000000\n4.133256 7.627844 0.000000\n4.154353 2.522062 7.249748\nLi Ti Fe Cu P O\n4 1 3 2 6 24\ndirect\n0.254257 0.647419 0.846688 Li\n0.715625 0.342490 0.156831 Li\n0.343710 0.155153 0.716008 Li\n0.155970 0.715931 0.344338 Li\n0.147861 0.147635 0.152973 Ti\n0.854164 0.859088 0.854687 Fe\n0.645907 0.642440 0.637491 Fe\n0.350853 0.347836 0.351368 Fe\n0.975794 0.013486 0.998930 Cu\n0.518799 0.495228 0.485980 Cu\n0.252907 0.953076 0.552750 P\n0.951261 0.552611 0.254223 P\n0.554021 0.252167 0.953813 P\n0.756427 0.036312 0.459052 P\n0.451964 0.753310 0.035361 P\n0.042317 0.459743 0.758782 P\n0.870458 0.499833 0.716069 O\n0.702288 0.877722 0.488001 O\n0.943303 0.730487 0.082478 O\n0.459141 0.706463 0.881528 O\n0.008632 0.378109 0.200459 O\n0.760234 0.559938 0.411030 O\n0.740333 0.092673 0.922629 O\n0.538525 0.421183 0.774515 O\n0.825533 0.994196 0.610473 O\n0.407417 0.759483 0.564059 O\n0.916324 0.066749 0.263532 O\n0.618268 0.809566 0.981686 O\n0.381215 0.190616 0.013880 O\n0.095274 0.923019 0.741517 O\n0.595767 0.227643 0.440357 O\n0.194462 0.007991 0.383456 O\n0.439358 0.591963 0.224628 O\n0.260272 0.916651 0.073060 O\n0.230139 0.432299 0.597503 O\n0.024826 0.611223 0.815424 O\n0.536655 0.305294 0.106329 O\n0.064633 0.265408 0.922275 O\n0.312880 0.102831 0.532771 O\n0.102230 0.531735 0.316068 O\n",
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"formula_full": "Li4 Ti1 Fe3 Cu2 P6 O24",
"formula_reduced": "Li4TiFe3Cu2(PO4)6",
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"updated_at": "2021-11-28T01:35:23.092000Z",
"spacegroup": 1
},
{
"id": "mp-776613",
"created_at": "2022-09-04T14:47:24.578809Z",
"structure_string": "Li4 Ti1 Cu2 Ni3 P6 O24\n1.0\n8.351626 0.000000 0.000000\n3.998173 7.546061 0.000000\n4.115136 2.587079 7.280286\nLi Ti Cu Ni P O\n4 1 2 3 6 24\ndirect\n0.255256 0.640866 0.846384 Li\n0.718392 0.356757 0.157356 Li\n0.351105 0.146721 0.703394 Li\n0.144818 0.705068 0.356603 Li\n0.148790 0.145845 0.153223 Ti\n0.987272 0.993452 0.008640 Cu\n0.507538 0.496320 0.499081 Cu\n0.857247 0.857772 0.852669 Ni\n0.640386 0.643956 0.645389 Ni\n0.357581 0.352028 0.348276 Ni\n0.253257 0.949553 0.548540 P\n0.945377 0.548573 0.256757 P\n0.562943 0.247902 0.960972 P\n0.752042 0.044403 0.462676 P\n0.441792 0.754039 0.031113 P\n0.053979 0.463475 0.754111 P\n0.884417 0.506140 0.705315 O\n0.697236 0.887320 0.486145 O\n0.937279 0.734943 0.091650 O\n0.438949 0.706136 0.885593 O\n0.004013 0.383017 0.188082 O\n0.751875 0.548813 0.412196 O\n0.758131 0.092875 0.928230 O\n0.539630 0.412552 0.782430 O\n0.825695 0.009396 0.606858 O\n0.406375 0.751737 0.557589 O\n0.902101 0.089014 0.259608 O\n0.599396 0.831404 0.967470 O\n0.390723 0.174199 0.029252 O\n0.101827 0.922534 0.739714 O\n0.585688 0.241358 0.447287 O\n0.186451 0.003392 0.383662 O\n0.441420 0.591449 0.219890 O\n0.232741 0.907958 0.083567 O\n0.246655 0.448525 0.584280 O\n0.040133 0.604278 0.821935 O\n0.542920 0.305401 0.110887 O\n0.089952 0.257368 0.903754 O\n0.319722 0.104426 0.516181 O\n0.098900 0.516038 0.326237 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Cu-Li-Ni-O-P-Ti",
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"formula_full": "Li4 Ti1 Cu2 Ni3 P6 O24",
"formula_reduced": "Li4TiCu2Ni3(PO4)6",
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"energy": -285.37999502,
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"updated_at": "2021-11-28T01:38:10.685000Z",
"spacegroup": 1
},
{
"id": "mp-1177293",
"created_at": "2022-09-04T14:39:33.703748Z",
"structure_string": "Li4 Ti1 Cr2 Ni3 P6 O24\n1.0\n8.527964 0.000000 0.000000\n4.047963 7.533679 0.000000\n4.209536 2.511498 7.224208\nLi Ti Cr Ni P O\n4 1 2 3 6 24\ndirect\n0.639092 0.850116 0.254845 Li\n0.356724 0.143611 0.697506 Li\n0.149818 0.699997 0.360978 Li\n0.703954 0.365268 0.153548 Li\n0.150309 0.152886 0.149795 Ti\n0.008212 0.995335 0.987958 Cr\n0.499268 0.492461 0.512636 Cr\n0.853164 0.851770 0.856631 Ni\n0.646258 0.646732 0.643854 Ni\n0.350974 0.352244 0.351448 Ni\n0.039704 0.454118 0.756368 P\n0.750791 0.042940 0.452389 P\n0.454172 0.760215 0.045561 P\n0.559792 0.255543 0.955063 P\n0.249697 0.949625 0.547633 P\n0.954626 0.552720 0.251833 P\n0.491300 0.740550 0.866576 O\n0.888866 0.476891 0.696525 O\n0.747590 0.090960 0.937208 O\n0.706744 0.892732 0.444543 O\n0.388114 0.186245 0.017171 O\n0.553888 0.415872 0.772376 O\n0.098824 0.912192 0.735633 O\n0.420741 0.769233 0.523508 O\n0.988613 0.590766 0.846603 O\n0.756555 0.554263 0.400492 O\n0.092891 0.240277 0.896920 O\n0.816163 0.978395 0.610560 O\n0.179994 0.014714 0.381144 O\n0.927314 0.750454 0.100880 O\n0.234783 0.456408 0.589019 O\n0.019084 0.390179 0.178813 O\n0.578770 0.233457 0.457417 O\n0.897598 0.109849 0.252962 O\n0.441938 0.583696 0.225511 O\n0.595109 0.826787 0.039475 O\n0.309892 0.105769 0.521823 O\n0.240665 0.903505 0.094886 O\n0.102551 0.523750 0.320612 O\n0.532458 0.310475 0.111298 O\n",
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"elements": [
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"density_atomic": 0.08618214114769424,
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"formula_full": "Li4 Ti1 Cr2 Ni3 P6 O24",
"formula_reduced": "Li4TiCr2Ni3(PO4)6",
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"energy": -302.16859566,
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},
{
"id": "mp-778251",
"created_at": "2022-09-04T14:43:15.582229Z",
"structure_string": "Li4 Ti1 Co2 Ni3 P6 O24\n1.0\n8.414540 0.000000 0.000000\n3.952970 7.533689 0.000000\n3.942236 2.438353 7.155818\nLi Ti Co Ni P O\n4 1 2 3 6 24\ndirect\n0.254720 0.641085 0.847864 Li\n0.710576 0.351642 0.152369 Li\n0.354254 0.147318 0.710621 Li\n0.146389 0.708964 0.353710 Li\n0.147643 0.148918 0.153311 Ti\n0.988921 0.001813 0.998231 Co\n0.509361 0.498248 0.495774 Co\n0.857052 0.855084 0.852821 Ni\n0.641687 0.645927 0.643510 Ni\n0.355422 0.351753 0.352925 Ni\n0.753927 0.042052 0.454626 P\n0.446589 0.751158 0.040460 P\n0.053030 0.458173 0.754660 P\n0.947242 0.554872 0.256419 P\n0.556864 0.249968 0.952411 P\n0.251910 0.952496 0.556057 P\n0.883389 0.500589 0.706922 O\n0.693256 0.889255 0.478310 O\n0.940011 0.740734 0.092032 O\n0.446851 0.697105 0.892984 O\n0.008772 0.385484 0.186844 O\n0.753591 0.555628 0.407634 O\n0.749440 0.095852 0.926266 O\n0.536622 0.412529 0.768192 O\n0.832897 0.002115 0.599600 O\n0.398414 0.754395 0.563133 O\n0.904505 0.082452 0.246158 O\n0.606062 0.819889 0.982381 O\n0.387911 0.175756 0.017751 O\n0.100327 0.926493 0.751547 O\n0.595654 0.241736 0.437458 O\n0.181810 0.012330 0.388426 O\n0.439157 0.591699 0.236949 O\n0.241887 0.905568 0.086751 O\n0.248523 0.434772 0.591645 O\n0.041834 0.600652 0.822237 O\n0.529509 0.315268 0.104599 O\n0.083960 0.251205 0.906251 O\n0.320006 0.104313 0.525608 O\n0.100031 0.521712 0.327556 O\n",
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{
"id": "mp-720554",
"created_at": "2022-09-04T14:41:14.240785Z",
"structure_string": "Li4 P4 H16 N4 O12 F4\n1.0\n5.070609 0.000000 0.000000\n0.000000 5.526439 0.000000\n0.000000 0.036474 14.528363\nLi P H N O F\n4 4 16 4 12 4\ndirect\n0.445019 0.815314 0.745336 Li\n0.945019 0.184686 0.754664 Li\n0.554981 0.184686 0.254664 Li\n0.054981 0.815314 0.245336 Li\n0.440816 0.298161 0.855974 P\n0.940816 0.701839 0.644026 P\n0.559184 0.701839 0.144026 P\n0.059184 0.298161 0.355974 P\n0.520493 0.273518 0.516585 H\n0.020493 0.726482 0.983415 H\n0.479507 0.726482 0.483415 H\n0.979507 0.273518 0.016585 H\n0.274738 0.298316 0.597037 H\n0.774738 0.701684 0.902963 H\n0.725262 0.701684 0.402963 H\n0.225262 0.298316 0.097037 H\n0.506524 0.067094 0.601990 H\n0.006524 0.932906 0.898010 H\n0.493476 0.932906 0.398010 H\n0.993476 0.067094 0.101990 H\n0.590527 0.355394 0.624381 H\n0.090527 0.644606 0.875619 H\n0.409473 0.644606 0.375619 H\n0.909473 0.355394 0.124381 H\n0.470091 0.248112 0.584597 N\n0.970091 0.751888 0.915403 N\n0.529909 0.751888 0.415403 N\n0.029909 0.248112 0.084597 N\n0.579124 0.127071 0.789736 O\n0.079124 0.872929 0.710264 O\n0.420876 0.872929 0.210264 O\n0.920876 0.127071 0.289736 O\n0.495957 0.565821 0.839670 O\n0.995957 0.434179 0.660330 O\n0.504043 0.434179 0.160330 O\n0.004043 0.565821 0.339670 O\n0.149004 0.239561 0.871969 O\n0.649004 0.760439 0.628031 O\n0.850996 0.760439 0.128031 O\n0.350996 0.239561 0.371969 O\n0.578772 0.244723 0.955109 F\n0.078772 0.755277 0.544891 F\n0.421228 0.755277 0.044891 F\n0.921228 0.244723 0.455109 F\n",
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"formula_full": "Li4 P4 H16 N4 O12 F4",
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"spacegroup": 14
},
{
"id": "mp-1223325",
"created_at": "2022-09-04T14:40:52.235246Z",
"structure_string": "Li2 Ni2 H24 C6 N12 O15\n1.0\n-0.006375 -4.974363 -0.012643\n-9.641844 -0.011482 0.366040\n-0.020520 -0.026683 -11.569008\nLi Ni H C N O\n2 2 24 6 12 15\ndirect\n0.236924 0.203498 0.809692 Li\n0.741322 0.796340 0.189049 Li\n0.721804 0.736197 0.670531 Ni\n0.218728 0.265921 0.329113 Ni\n0.800284 0.336741 0.696201 H\n0.297018 0.662727 0.304789 H\n0.934892 0.503023 0.559669 H\n0.446478 0.493491 0.437753 H\n0.872315 0.937604 0.958058 H\n0.370109 0.067276 0.041695 H\n0.182713 0.801296 0.553849 H\n0.680257 0.198104 0.442334 H\n0.084262 0.540218 0.685083 H\n0.576294 0.461721 0.307165 H\n0.884737 0.709749 0.890120 H\n0.395916 0.298059 0.115997 H\n0.966203 0.929886 0.403312 H\n0.463523 0.070464 0.595314 H\n0.036419 0.943004 0.613511 H\n0.530560 0.056984 0.385308 H\n0.782496 0.179474 0.908421 H\n0.291468 0.821839 0.090366 H\n0.913631 0.320864 0.950847 H\n0.409948 0.672636 0.064019 H\n0.129655 0.784819 0.817563 H\n0.630549 0.210656 0.186339 H\n0.383013 0.455018 0.945548 H\n0.599887 0.492740 0.042834 H\n0.508520 0.483048 0.753702 C\n0.006921 0.519231 0.245169 C\n0.615449 0.972665 0.820698 C\n0.111111 0.031285 0.178524 C\n0.636951 0.805742 0.437035 C\n0.134583 0.196438 0.563842 C\n0.870207 0.874821 0.465275 N\n0.369857 0.128446 0.535049 N\n0.735039 0.438102 0.696646 N\n0.221500 0.564267 0.311340 N\n0.832673 0.913122 0.872685 N\n0.326225 0.092507 0.126377 N\n0.999788 0.849727 0.570835 N\n0.496332 0.150871 0.427883 N\n0.925158 0.782454 0.830023 N\n0.427582 0.219102 0.172364 N\n0.901238 0.536201 0.643798 N\n0.399596 0.463824 0.354332 N\n0.519895 0.083447 0.870174 O\n0.013087 0.923272 0.126283 O\n0.957353 0.225355 0.929407 O\n0.461087 0.771144 0.071292 O\n0.525932 0.919100 0.725261 O\n0.024974 0.081176 0.276474 O\n0.371245 0.393903 0.808313 O\n0.874794 0.607711 0.189998 O\n0.441705 0.611862 0.750495 O\n0.943374 0.389348 0.247553 O\n0.537638 0.825689 0.337787 O\n0.035685 0.176308 0.664188 O\n0.528828 0.728507 0.513589 O\n0.024643 0.273681 0.488711 O\n0.407186 0.480897 0.029618 O\n",
"nsites": 61,
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"volume_molar": 5.478236177928461,
"formula_full": "Li2 Ni2 H24 C6 N12 O15",
"formula_reduced": "Li2Ni2H24C6(N4O5)3",
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"spacegroup": 1
},
{
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"id": "mp-752825",
"created_at": "2022-09-04T14:45:36.218876Z",
"structure_string": "Li6 Mn2 V2 P4 O16 F4\n1.0\n-0.687021 5.392654 -0.006117\n-10.552667 -0.095520 0.327486\n2.417997 2.505506 6.580874\nLi Mn V P O F\n6 2 2 4 16 4\ndirect\n0.597976 0.868159 0.845217 Li\n0.598016 0.368170 0.845248 Li\n0.043431 0.254313 0.486607 Li\n0.043380 0.754319 0.486619 Li\n0.416393 0.122676 0.139263 Li\n0.416420 0.622694 0.139293 Li\n0.991326 0.505664 0.502192 Mn\n0.991044 0.005415 0.502236 Mn\n0.999682 0.000074 0.000903 V\n0.999678 0.500049 0.000870 V\n0.354393 0.672683 0.763225 P\n0.354381 0.172700 0.763215 P\n0.641718 0.328117 0.240034 P\n0.641689 0.828130 0.240025 P\n0.241276 0.821136 0.923243 O\n0.241311 0.321151 0.923273 O\n0.209794 0.643194 0.612333 O\n0.209814 0.143172 0.612288 O\n0.648387 0.670166 0.666819 O\n0.648417 0.170171 0.666906 O\n0.670008 0.429814 0.119655 O\n0.669974 0.929813 0.119655 O\n0.326556 0.569320 0.880094 O\n0.326552 0.069315 0.880086 O\n0.346556 0.330971 0.337867 O\n0.346540 0.830976 0.337945 O\n0.789214 0.358819 0.388935 O\n0.789179 0.858810 0.388900 O\n0.755586 0.179146 0.080712 O\n0.755604 0.679174 0.080758 O\n0.089685 0.578283 0.255794 F\n0.089666 0.078238 0.255790 F\n0.917125 0.424171 0.742878 F\n0.917112 0.924120 0.742873 F\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.100084998392191,
"density_atomic": 0.08949178397191242,
"volume": 379.9231447958521,
"volume_molar": 6.72926663512495,
"formula_full": "Li6 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li3MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E3F8",
"energy": -250.20997919,
"energy_per_atom": -7.359117035000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.63397919,
"band_gap": 1.2013000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.241000Z",
"spacegroup": 1
},
{
"id": "mp-776477",
"created_at": "2022-09-04T14:41:28.727453Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.238439 0.000000 0.000000\n1.746099 10.204286 0.000000\n1.128360 1.890451 10.292538\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.661435 0.749407 0.565315 Li\n0.338565 0.250593 0.434685 Li\n0.997995 0.578236 0.765819 Li\n0.331900 0.085928 0.898062 Li\n0.002005 0.421764 0.234181 Li\n0.668100 0.914072 0.101938 Li\n0.165012 0.833001 0.334758 Mn\n0.000000 0.500000 0.500000 Mn\n0.834988 0.166999 0.665242 Mn\n0.662613 0.832057 0.834577 V\n0.500000 0.500000 0.000000 V\n0.337387 0.167943 0.165423 V\n0.479308 0.460166 0.697441 P\n0.520692 0.539834 0.302559 P\n0.148774 0.795486 0.034713 P\n0.177736 0.870940 0.634333 P\n0.822264 0.129060 0.365667 P\n0.851226 0.204514 0.965287 P\n0.403353 0.806682 0.721619 O\n0.643462 0.510310 0.168097 O\n0.547797 0.309890 0.697911 O\n0.452203 0.690110 0.302089 O\n0.596647 0.193318 0.278381 O\n0.611084 0.131439 0.012958 O\n0.255281 0.527077 0.607590 O\n0.283429 0.464508 0.346070 O\n0.356538 0.489690 0.831903 O\n0.215791 0.645019 0.036234 O\n0.302465 0.839984 0.499607 O\n0.938269 0.797030 0.681472 O\n0.388916 0.868561 0.987042 O\n0.027272 0.827138 0.169398 O\n0.112055 0.021462 0.633456 O\n0.972728 0.172862 0.830602 O\n0.061731 0.202970 0.318528 O\n0.077132 0.142194 0.052575 O\n0.716571 0.535492 0.653930 O\n0.744719 0.472923 0.392410 O\n0.887945 0.978538 0.366544 O\n0.784209 0.354981 0.963766 O\n0.697535 0.160016 0.500393 O\n0.922868 0.857806 0.947425 O\n0.591763 0.026397 0.772576 F\n0.408237 0.973603 0.227424 F\n0.267644 0.365932 0.103762 F\n0.077230 0.302666 0.561801 F\n0.922770 0.697334 0.438199 F\n0.732356 0.634068 0.896238 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.148251316831835,
"density_atomic": 0.08724373400367605,
"volume": 550.182778719415,
"volume_molar": 6.902662785783853,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.10418487,
"energy_per_atom": -7.502170518124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.74018487,
"band_gap": 0.4934,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0001355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.831000Z",
"spacegroup": 2
}
]
}