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{
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"results": [
{
"id": "mp-773757",
"created_at": "2022-09-04T14:47:17.792018Z",
"structure_string": "Na2 Li5 Ti3 Fe1 P6 O24\n1.0\n4.304817 2.502572 7.507858\n-4.316064 2.509640 7.511477\n0.000247 -4.957315 7.491926\nNa Li Ti Fe P O\n2 5 3 1 6 24\ndirect\n0.021541 0.991510 0.973528 Na\n0.493215 0.504854 0.499276 Na\n0.343722 0.712947 0.102835 Li\n0.111720 0.343230 0.706653 Li\n0.898355 0.653196 0.283724 Li\n0.651405 0.285671 0.899403 Li\n0.711393 0.106492 0.340878 Li\n0.145991 0.145306 0.150218 Ti\n0.634562 0.661974 0.653064 Ti\n0.853349 0.855813 0.849065 Ti\n0.344804 0.344494 0.347540 Fe\n0.039493 0.754854 0.454227 P\n0.548814 0.955608 0.244313 P\n0.239109 0.548729 0.959490 P\n0.751487 0.457464 0.039741 P\n0.456374 0.040310 0.758017 P\n0.953998 0.250330 0.547186 P\n0.995347 0.823368 0.600624 O\n0.124728 0.881587 0.247068 O\n0.109291 0.746283 0.871365 O\n0.394738 0.991647 0.190262 O\n0.464228 0.843793 0.798785 O\n0.185106 0.551439 0.489279 O\n0.525842 0.806193 0.446226 O\n0.211289 0.555458 0.143986 O\n0.189009 0.388914 0.001514 O\n0.753933 0.869828 0.114677 O\n0.132745 0.237879 0.545541 O\n0.447642 0.513061 0.818964 O\n0.546791 0.489165 0.184403 O\n0.851587 0.777309 0.458841 O\n0.249146 0.131339 0.879029 O\n0.814801 0.606492 0.998257 O\n0.771715 0.462181 0.852039 O\n0.493280 0.175718 0.550279 O\n0.805543 0.456142 0.515640 O\n0.549125 0.142201 0.216768 O\n0.601880 0.008693 0.821421 O\n0.879290 0.251205 0.124189 O\n0.864996 0.123735 0.752106 O\n0.990615 0.192288 0.395482 O\n",
"nsites": 41,
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"elements": [
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],
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"density_atomic": 0.0849216812675498,
"volume": 482.7977895400769,
"volume_molar": 7.0914054810419485,
"formula_full": "Na2 Li5 Ti3 Fe1 P6 O24",
"formula_reduced": "Na2Li5Ti3Fe(PO4)6",
"formula_anonymous": "AB2C3D5E6F24",
"energy": -308.55940395000005,
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"updated_at": "2021-11-28T01:38:01.958000Z",
"spacegroup": 1
},
{
"id": "mp-849337",
"created_at": "2022-09-04T14:44:30.367787Z",
"structure_string": "Na1 Li3 Ti2 Fe2 P6 O24\n1.0\n7.895100 -4.237351 0.000000\n7.895100 4.237351 0.000000\n5.620886 0.000000 6.978064\nNa Li Ti Fe P O\n1 3 2 2 6 24\ndirect\n0.495506 0.495506 0.495506 Na\n0.261489 0.922424 0.674611 Li\n0.674611 0.261489 0.922424 Li\n0.922424 0.674611 0.261489 Li\n0.853260 0.853260 0.853260 Ti\n0.142635 0.142635 0.142635 Ti\n0.353937 0.353937 0.353937 Fe\n0.652462 0.652462 0.652462 Fe\n0.248756 0.535888 0.967958 P\n0.042774 0.749671 0.460061 P\n0.460061 0.042774 0.749671 P\n0.535888 0.967958 0.248756 P\n0.967958 0.248756 0.535888 P\n0.749671 0.460061 0.042774 P\n0.469689 0.863088 0.752780 O\n0.752780 0.469689 0.863088 O\n0.194985 0.381751 0.000983 O\n0.115269 0.740488 0.877543 O\n0.266824 0.110190 0.900777 O\n0.863088 0.752780 0.469689 O\n0.993638 0.805126 0.622895 O\n0.458695 0.507997 0.823047 O\n0.201398 0.550927 0.479991 O\n0.622895 0.993638 0.805126 O\n0.110190 0.900777 0.266824 O\n0.479991 0.201398 0.550927 O\n0.507997 0.823047 0.458695 O\n0.877543 0.115269 0.740488 O\n0.381751 0.000983 0.194985 O\n0.823047 0.458695 0.507997 O\n0.550927 0.479991 0.201398 O\n0.000983 0.194985 0.381751 O\n0.162456 0.213358 0.528059 O\n0.740488 0.877543 0.115269 O\n0.900777 0.266824 0.110190 O\n0.805126 0.622895 0.993638 O\n0.213358 0.528059 0.162456 O\n0.528059 0.162456 0.213358 O\n",
"nsites": 38,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Li-Na-O-P-Ti",
"density": 2.9201797611647256,
"density_atomic": 0.08138916206873556,
"volume": 466.8926308383403,
"volume_molar": 7.3991924808294804,
"formula_full": "Na1 Li3 Ti2 Fe2 P6 O24",
"formula_reduced": "NaLi3Ti2Fe2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -295.11910956,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.307000Z",
"spacegroup": 146
},
{
"id": "mp-776043",
"created_at": "2022-09-04T14:45:12.083140Z",
"structure_string": "Na1 Li3 Ti2 Cr2 P6 O24\n1.0\n7.808131 -4.238135 0.000000\n7.808131 4.238135 0.000000\n5.507736 0.000000 6.970907\nNa Li Ti Cr P O\n1 3 2 2 6 24\ndirect\n0.005777 0.005777 0.005777 Na\n0.275045 0.906098 0.653012 Li\n0.653012 0.275045 0.906098 Li\n0.906098 0.653012 0.275045 Li\n0.358434 0.358434 0.358434 Ti\n0.144225 0.144225 0.144225 Ti\n0.854391 0.854391 0.854391 Cr\n0.649674 0.649674 0.649674 Cr\n0.246108 0.538396 0.968988 P\n0.033651 0.754378 0.460079 P\n0.460079 0.033651 0.754378 P\n0.538396 0.968988 0.246108 P\n0.968988 0.246108 0.538396 P\n0.754378 0.460079 0.033651 P\n0.464312 0.850364 0.765860 O\n0.765860 0.464312 0.850364 O\n0.190289 0.383820 0.000975 O\n0.114391 0.745874 0.883385 O\n0.850364 0.765860 0.464312 O\n0.259256 0.108082 0.897997 O\n0.004271 0.800757 0.616639 O\n0.454562 0.511560 0.827144 O\n0.186526 0.548901 0.470612 O\n0.616639 0.004271 0.800757 O\n0.108082 0.897997 0.259256 O\n0.470612 0.186526 0.548901 O\n0.511560 0.827144 0.454562 O\n0.883385 0.114391 0.745874 O\n0.383820 0.000975 0.190289 O\n0.827144 0.454562 0.511560 O\n0.548901 0.470612 0.186526 O\n0.000975 0.190289 0.383820 O\n0.745874 0.883385 0.114391 O\n0.168452 0.210217 0.523184 O\n0.897997 0.259256 0.108082 O\n0.800757 0.616639 0.004271 O\n0.210217 0.523184 0.168452 O\n0.523184 0.168452 0.210217 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
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"Cr",
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],
"chemical_system": "Cr-Li-Na-O-P-Ti",
"density": 2.927484195549238,
"density_atomic": 0.08236494915587703,
"volume": 461.36129979373106,
"volume_molar": 7.311533390985282,
"formula_full": "Na1 Li3 Ti2 Cr2 P6 O24",
"formula_reduced": "NaLi3Ti2Cr2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -300.39978696,
"energy_per_atom": -7.905257551578947,
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"energy_uncorrected": -279.91378696,
"band_gap": 2.6201,
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"updated_at": "2021-11-28T01:36:54.136000Z",
"spacegroup": 146
},
{
"id": "mp-720533",
"created_at": "2022-09-04T14:40:06.865665Z",
"structure_string": "Na2 Li10 Ti6 Cr6 P18 O72\n1.0\n-8.464099 0.000000 0.000000\n4.220417 7.851462 0.000000\n-0.010427 -1.046587 -20.875312\nNa Li Ti Cr P O\n2 10 6 6 18 72\ndirect\n0.999651 0.998660 0.498686 Na\n0.338311 0.670443 0.166344 Na\n0.151831 0.627611 0.774828 Li\n0.559030 0.542905 0.691748 Li\n0.757841 0.768401 0.916861 Li\n0.486554 0.303120 0.439297 Li\n0.899623 0.216575 0.361053 Li\n0.098407 0.440982 0.580918 Li\n0.856459 0.378056 0.223754 Li\n0.815983 0.964906 0.106658 Li\n0.232320 0.887688 0.024872 Li\n0.425151 0.100047 0.247819 Li\n0.187558 0.372021 0.953623 Ti\n0.475910 0.953307 0.881465 Ti\n0.518237 0.038592 0.620532 Ti\n0.804809 0.611912 0.547138 Ti\n0.865170 0.727892 0.784400 Ti\n0.147133 0.275529 0.215640 Ti\n0.857401 0.713083 0.287009 Cr\n0.140780 0.282356 0.714814 Cr\n0.201167 0.399978 0.450222 Cr\n0.473367 0.946821 0.381199 Cr\n0.532614 0.065102 0.116275 Cr\n0.807973 0.616346 0.047743 Cr\n0.907112 0.097983 0.845523 P\n0.286190 0.001460 0.749342 P\n0.474989 0.239449 0.989093 P\n0.856045 0.425208 0.677149 P\n0.051533 0.665940 0.918007 P\n0.239934 0.763110 0.512342 P\n0.424065 0.571046 0.822507 P\n0.621892 0.665228 0.414175 P\n0.808977 0.907162 0.654398 P\n0.187538 0.089456 0.346404 P\n0.381805 0.330864 0.583856 P\n0.578750 0.433975 0.179956 P\n0.759205 0.234794 0.489178 P\n0.952189 0.333195 0.082651 P\n0.139362 0.570291 0.321087 P\n0.520806 0.758716 0.010976 P\n0.712128 0.997056 0.250234 P\n0.092517 0.900514 0.155806 P\n0.385144 0.725533 0.827217 O\n0.572256 0.844241 0.945324 O\n0.985763 0.177701 0.912203 O\n0.237540 0.827647 0.929229 O\n0.704194 0.047178 0.843159 O\n0.003545 0.216751 0.793447 O\n0.403033 0.966590 0.701108 O\n0.368294 0.022871 0.817776 O\n0.532387 0.142237 0.937919 O\n0.709943 0.240495 0.667549 O\n0.032812 0.442714 0.705737 O\n0.063386 0.506145 0.933863 O\n0.270590 0.156969 0.734078 O\n0.300593 0.233663 0.964284 O\n0.725388 0.393512 0.494012 O\n0.622893 0.420084 0.998677 O\n0.907376 0.510517 0.611187 O\n0.786977 0.521783 0.724170 O\n0.981559 0.645305 0.846933 O\n0.920608 0.697536 0.961238 O\n0.319494 0.848831 0.578578 O\n0.569387 0.493442 0.593869 O\n0.039040 0.725596 0.510457 O\n0.324975 0.447187 0.874403 O\n0.334275 0.881043 0.459387 O\n0.629507 0.628866 0.829284 O\n0.100504 0.833029 0.747091 O\n0.361073 0.490160 0.754030 O\n0.743589 0.632690 0.369005 O\n0.710563 0.695344 0.483830 O\n0.868003 0.816116 0.601473 O\n0.764003 0.801630 0.716057 O\n0.049491 0.905310 0.337200 O\n0.918596 0.926277 0.839664 O\n0.369278 0.112575 0.372358 O\n0.395766 0.173355 0.602114 O\n0.605615 0.823445 0.401285 O\n0.631779 0.898213 0.632250 O\n0.057738 0.059981 0.162068 O\n0.955282 0.088687 0.664106 O\n0.233987 0.177226 0.279696 O\n0.113014 0.178820 0.394055 O\n0.306936 0.297743 0.513759 O\n0.254902 0.365715 0.628196 O\n0.652240 0.509685 0.246444 O\n0.894690 0.170511 0.257847 O\n0.373876 0.384917 0.176148 O\n0.653745 0.111117 0.540536 O\n0.670270 0.551954 0.126788 O\n0.960157 0.281327 0.498237 O\n0.441020 0.496568 0.413477 O\n0.694999 0.156293 0.420500 O\n0.078556 0.305996 0.036534 O\n0.034861 0.366842 0.153239 O\n0.201480 0.478014 0.267839 O\n0.087857 0.464861 0.381751 O\n0.377999 0.572016 0.001004 O\n0.247779 0.593059 0.510675 O\n0.698727 0.776116 0.039008 O\n0.730774 0.845556 0.268856 O\n0.936466 0.490039 0.068045 O\n0.963305 0.553621 0.293293 O\n0.285960 0.752344 0.330164 O\n0.444240 0.844114 0.059778 O\n0.636028 0.962705 0.179829 O\n0.583831 0.032036 0.294128 O\n0.990592 0.773164 0.205116 O\n0.296108 0.953418 0.164949 O\n0.774891 0.162121 0.079750 O\n0.030637 0.827065 0.086355 O\n0.419014 0.134414 0.050189 O\n0.598835 0.266259 0.177288 O\n",
"nsites": 114,
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"elements": [
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"O"
],
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"density_atomic": 0.08217516952365049,
"volume": 1387.2803750917744,
"volume_molar": 7.3284190284107575,
"formula_full": "Na2 Li10 Ti6 Cr6 P18 O72",
"formula_reduced": "NaLi5Ti3Cr3(PO4)9",
"formula_anonymous": "AB3C3D5E9F36",
"energy": -897.69419797,
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"updated_at": "2021-11-28T01:34:52.128000Z",
"spacegroup": 1
},
{
"id": "mp-776523",
"created_at": "2022-09-04T14:41:03.725608Z",
"structure_string": "Na1 Li3 Ti2 Al2 P6 O24\n1.0\n8.554186 0.000000 0.000000\n4.274690 7.421714 0.000000\n4.271907 2.394259 7.059864\nNa Li Ti Al P O\n1 3 2 2 6 24\ndirect\n0.002012 0.978642 0.000773 Na\n0.745804 0.362002 0.740193 Li\n0.354757 0.143917 0.748544 Li\n0.484198 0.526893 0.489486 Li\n0.641429 0.640848 0.078132 Ti\n0.860795 0.858229 0.422822 Ti\n0.144208 0.145451 0.561892 Al\n0.351293 0.354868 0.937178 Al\n0.457230 0.748770 0.748904 P\n0.962102 0.528123 0.257979 P\n0.749830 0.042014 0.751542 P\n0.251440 0.968148 0.245826 P\n0.045106 0.459391 0.747935 P\n0.532358 0.251423 0.251285 P\n0.276615 0.927451 0.737766 O\n0.635279 0.781063 0.574696 O\n0.942429 0.719509 0.255723 O\n0.442317 0.572157 0.755833 O\n0.128665 0.487840 0.081244 O\n0.506118 0.297728 0.066791 O\n0.982449 0.373181 0.445626 O\n0.769208 0.554118 0.256327 O\n0.913855 0.080223 0.740320 O\n0.575560 0.230506 0.755435 O\n0.305327 0.122106 0.055397 O\n0.202847 0.011613 0.418670 O\n0.785136 0.006027 0.576296 O\n0.713005 0.871157 0.929411 O\n0.418539 0.773343 0.253717 O\n0.080861 0.942720 0.251372 O\n0.238869 0.421597 0.754807 O\n0.013419 0.631381 0.572540 O\n0.490834 0.712790 0.927016 O\n0.871097 0.494198 0.925722 O\n0.555059 0.421154 0.250889 O\n0.062413 0.272006 0.742916 O\n0.366756 0.207468 0.433572 O\n0.721778 0.079951 0.255424 O\n",
"nsites": 38,
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"elements": [
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"volume": 448.2076230891249,
"volume_molar": 7.103077357757201,
"formula_full": "Na1 Li3 Ti2 Al2 P6 O24",
"formula_reduced": "NaLi3Ti2Al2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -294.07249494,
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"updated_at": "2021-11-28T01:35:12.692000Z",
"spacegroup": 1
},
{
"id": "mp-769074",
"created_at": "2022-09-04T14:40:30.685373Z",
"structure_string": "Na2 Li1 Ti3 Al1 P6 O24\n1.0\n8.564624 0.000000 0.000000\n4.256656 7.444542 0.000000\n4.238534 2.455981 7.281927\nNa Li Ti Al P O\n2 1 3 1 6 24\ndirect\n0.989354 0.997711 0.998546 Na\n0.503170 0.512023 0.497080 Na\n0.346076 0.152269 0.743825 Li\n0.352553 0.360789 0.938633 Ti\n0.856744 0.857780 0.428955 Ti\n0.642468 0.646979 0.068657 Ti\n0.139539 0.147051 0.562893 Al\n0.457418 0.758449 0.747213 P\n0.754388 0.039515 0.747532 P\n0.033549 0.461726 0.748048 P\n0.962138 0.531882 0.257236 P\n0.248574 0.966734 0.251715 P\n0.529791 0.250346 0.260918 P\n0.279778 0.939620 0.735462 O\n0.428380 0.586847 0.762163 O\n0.629971 0.787825 0.575452 O\n0.717701 0.869358 0.921891 O\n0.924033 0.068588 0.732308 O\n0.570232 0.217563 0.759148 O\n0.864430 0.495856 0.920765 O\n0.223493 0.429477 0.760750 O\n0.996460 0.365048 0.426234 O\n0.940287 0.719549 0.262159 O\n0.492266 0.720876 0.921608 O\n0.214898 0.002759 0.420632 O\n0.785129 0.004566 0.576275 O\n0.495079 0.287402 0.085302 O\n0.067572 0.273868 0.734343 O\n0.002032 0.633469 0.577254 O\n0.778861 0.558832 0.238924 O\n0.130388 0.501971 0.079266 O\n0.422364 0.782117 0.237404 O\n0.076614 0.941080 0.261710 O\n0.286704 0.130764 0.069491 O\n0.364858 0.213830 0.436017 O\n0.556798 0.425316 0.240885 O\n0.716909 0.079162 0.263308 O\n",
"nsites": 37,
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"elements": [
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],
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"volume": 464.29350338631366,
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"formula_full": "Na2 Li1 Ti3 Al1 P6 O24",
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