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{
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{
"id": "mp-1199292",
"created_at": "2022-09-04T14:41:13.785916Z",
"structure_string": "K4 B4 H16 C16 N32 O16\n1.0\n-9.909938 0.000000 3.014648\n0.078994 0.000000 -10.740911\n0.000000 -11.789819 0.000000\nK B H C N O\n4 4 16 16 32 16\ndirect\n0.058970 0.807304 0.628278 K\n0.441030 0.192696 0.128278 K\n0.941030 0.192696 0.371722 K\n0.558970 0.807304 0.871722 K\n0.427832 0.716832 0.509329 B\n0.072168 0.283168 0.009329 B\n0.572168 0.283168 0.490671 B\n0.927832 0.716832 0.990671 B\n0.507325 0.679942 0.453586 H\n0.992675 0.320058 0.953586 H\n0.492675 0.320058 0.546414 H\n0.007325 0.679942 0.046414 H\n0.512910 0.839041 0.289344 H\n0.987090 0.160959 0.789344 H\n0.487090 0.160959 0.710656 H\n0.012910 0.839041 0.210656 H\n0.468939 0.760348 0.601384 H\n0.031061 0.239652 0.101384 H\n0.531061 0.239652 0.398616 H\n0.968939 0.760348 0.898616 H\n0.330363 0.454894 0.413311 H\n0.169637 0.545106 0.913311 H\n0.669637 0.545106 0.586689 H\n0.830363 0.454894 0.086689 H\n0.440723 0.874355 0.336507 C\n0.059277 0.125645 0.836507 C\n0.559277 0.125645 0.663493 C\n0.940723 0.874355 0.163493 C\n0.308519 0.972323 0.392393 C\n0.191481 0.027677 0.892393 C\n0.691481 0.027677 0.607607 C\n0.808519 0.972323 0.107607 C\n0.267294 0.479568 0.477773 C\n0.232707 0.520432 0.977773 C\n0.732707 0.520432 0.522227 C\n0.767293 0.479568 0.022227 C\n0.120141 0.478110 0.596566 C\n0.379859 0.521890 0.096566 C\n0.879859 0.521890 0.403434 C\n0.620141 0.478110 0.903434 C\n0.390484 0.824054 0.438813 N\n0.109516 0.175946 0.938813 N\n0.609516 0.175946 0.561187 N\n0.890484 0.824054 0.061187 N\n0.304178 0.887400 0.475913 N\n0.195822 0.112600 0.975913 N\n0.695822 0.112600 0.524087 N\n0.804178 0.887400 0.024087 N\n0.391069 0.969734 0.304225 N\n0.108931 0.030266 0.804225 N\n0.608931 0.030266 0.695775 N\n0.891069 0.969734 0.195775 N\n0.300034 0.598588 0.528173 N\n0.199966 0.401412 0.028173 N\n0.699966 0.401412 0.471827 N\n0.800034 0.598588 0.971827 N\n0.204573 0.598778 0.605987 N\n0.295427 0.401222 0.105987 N\n0.795427 0.401222 0.394013 N\n0.704573 0.598778 0.894013 N\n0.152397 0.399943 0.518718 N\n0.347603 0.600057 0.018718 N\n0.847603 0.600057 0.481282 N\n0.652397 0.399943 0.981282 N\n0.225022 0.058272 0.395849 N\n0.274978 0.941728 0.895849 N\n0.774978 0.941728 0.604151 N\n0.725022 0.058272 0.104151 N\n0.999230 0.435612 0.664899 N\n0.500770 0.564388 0.164899 N\n0.000770 0.564388 0.335101 N\n0.499230 0.435612 0.835101 N\n0.233345 0.135100 0.315316 O\n0.266655 0.864900 0.815316 O\n0.766655 0.864900 0.684684 O\n0.733345 0.135100 0.184684 O\n0.147177 0.049835 0.478018 O\n0.352823 0.950165 0.978018 O\n0.852823 0.950165 0.521982 O\n0.647177 0.049835 0.021982 O\n0.975777 0.514892 0.732473 O\n0.524223 0.485108 0.232473 O\n0.024223 0.485108 0.267527 O\n0.475777 0.514892 0.767527 O\n0.925288 0.321770 0.650660 O\n0.574712 0.678230 0.150660 O\n0.074712 0.678230 0.349340 O\n0.425288 0.321770 0.849340 O\n",
"nsites": 88,
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"elements": [
"K",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-K-N-O",
"density": 1.4748986643273947,
"density_atomic": 0.0702807200144004,
"volume": 1252.1214919535394,
"volume_molar": 8.568695310415253,
"formula_full": "K4 B4 H16 C16 N32 O16",
"formula_reduced": "KBH4C4(N2O)4",
"formula_anonymous": "ABC4D4E4F8",
"energy": -617.20046632,
"energy_per_atom": -7.013641662727273,
"energy_above_hull": null,
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"energy_uncorrected": -594.65646632,
"band_gap": 2.731,
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"updated_at": "2021-11-28T01:35:15.485000Z",
"spacegroup": 14
},
{
"id": "mp-1235768",
"created_at": "2022-09-04T14:41:18.773816Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.251701 -0.156543 0.395256\n-3.261066 5.334494 -0.395589\n0.937768 -0.541750 14.956773\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.308356 0.691846 0.360828 Ba\n0.337203 0.662942 0.783338 Ba\n0.693330 0.306765 0.632931 Ba\n0.614543 0.385715 0.902390 Ba\n0.342335 0.658630 0.083723 Ba\n0.655760 0.345067 0.212269 Ba\n0.803668 0.198805 0.001863 Li\n0.984893 0.015344 0.812669 Nb\n0.016819 0.983647 0.183622 Nb\n0.018030 0.982639 0.000992 Ir\n0.677955 0.322912 0.424270 Cl\n0.319116 0.680902 0.575509 Cl\n0.137003 0.304955 0.927477 O\n0.307831 0.199378 0.746886 O\n0.198103 0.304844 0.249500 O\n0.800613 0.692612 0.746710 O\n0.824005 0.176624 0.771403 O\n0.880852 0.660512 0.072450 O\n0.172239 0.825716 0.233661 O\n0.339590 0.119278 0.072726 O\n0.871184 0.132615 0.106370 O\n0.695890 0.864203 0.927509 O\n0.693993 0.802513 0.248633 O\n0.140023 0.858619 0.886557 O\n",
"nsites": 24,
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"elements": [
"Ba",
"Li",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Li-Nb-O",
"density": 5.002042006724813,
"density_atomic": 0.04911920936769078,
"volume": 488.6072131239661,
"volume_molar": 12.260255890766013,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.35274868000002,
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"updated_at": "2021-11-28T01:35:15.216000Z",
"spacegroup": 8
},
{
"id": "mp-736225",
"created_at": "2022-09-04T14:41:10.929111Z",
"structure_string": "Sr4 Re8 H32 C6 N12 O42\n1.0\n9.844026 17.389125 0.023732\n-0.009823 17.399954 3.918063\n9.860987 -0.004209 3.912294\nSr Re H C N O\n4 8 32 6 12 42\ndirect\n0.255627 0.735875 0.541729 Sr\n0.466479 0.541733 0.734147 Sr\n0.707362 0.785339 0.995375 Sr\n0.512956 0.995193 0.785083 Sr\n0.674848 0.276717 0.959519 Re\n0.087591 0.958436 0.277602 Re\n0.288112 0.164143 0.575830 Re\n0.972054 0.574367 0.165749 Re\n0.067150 0.747590 0.455181 Re\n0.732512 0.453596 0.744597 Re\n0.796351 0.518943 0.183059 Re\n0.502827 0.183940 0.518151 Re\n0.921125 0.014345 0.096544 H\n0.966854 0.099925 0.014908 H\n0.153421 0.282411 0.332199 H\n0.233827 0.331196 0.284810 H\n0.703348 0.180745 0.318358 H\n0.797824 0.319504 0.183335 H\n0.930207 0.453132 0.545402 H\n0.069672 0.546897 0.456069 H\n0.033608 0.726740 0.120671 H\n0.121956 0.117845 0.719635 H\n0.128246 0.133670 0.212749 H\n0.523061 0.216745 0.133432 H\n0.135932 0.716508 0.086662 H\n0.059766 0.087227 0.715187 H\n0.164462 0.190861 0.113449 H\n0.533932 0.113123 0.188248 H\n0.958471 0.778313 0.971067 H\n0.296832 0.967597 0.770948 H\n0.279708 0.957237 0.291564 H\n0.476428 0.288839 0.954550 H\n0.024167 0.784809 0.800510 H\n0.389787 0.801982 0.783085 H\n0.455072 0.854262 0.218652 H\n0.473190 0.220293 0.853396 H\n0.470759 0.659066 0.215721 H\n0.651288 0.217970 0.658085 H\n0.032596 0.599714 0.780775 H\n0.593278 0.776685 0.594774 H\n0.497363 0.660717 0.331251 H\n0.503481 0.337944 0.665315 H\n0.914270 0.745026 0.757786 H\n0.581534 0.758505 0.745602 H\n0.725067 0.275374 0.273822 C\n0.973745 0.526142 0.527510 C\n0.102101 0.739492 0.919860 C\n0.235806 0.922713 0.739936 C\n0.329066 0.012871 0.148582 C\n0.508968 0.150684 0.013039 C\n0.789262 0.145690 0.225310 N\n0.837713 0.228677 0.146018 N\n0.022875 0.411720 0.463138 N\n0.102985 0.462714 0.413505 N\n0.084714 0.732047 0.056724 N\n0.125786 0.057398 0.729906 N\n0.196377 0.121358 0.159635 N\n0.515433 0.167876 0.126467 N\n0.029284 0.761242 0.889828 N\n0.318058 0.891659 0.760470 N\n0.354776 0.937084 0.226879 N\n0.486601 0.224035 0.933053 N\n0.517450 0.448291 0.191404 O\n0.841613 0.189648 0.443919 O\n0.056417 0.409915 0.731985 O\n0.802116 0.731063 0.411318 O\n0.606509 0.377913 0.859525 O\n0.146024 0.867512 0.387132 O\n0.384262 0.101082 0.647692 O\n0.865752 0.648863 0.103237 O\n0.904488 0.097153 0.822603 O\n0.180946 0.814927 0.096579 O\n0.426816 0.075490 0.345336 O\n0.150990 0.344390 0.077001 O\n0.681518 0.172817 0.957499 O\n0.186779 0.956810 0.175827 O\n0.288256 0.066428 0.572918 O\n0.076267 0.567375 0.065428 O\n0.128332 0.728958 0.553687 O\n0.592561 0.550107 0.725067 O\n0.697800 0.659428 0.121293 O\n0.525872 0.118985 0.655911 O\n0.890647 0.963139 0.506495 O\n0.642724 0.503528 0.959133 O\n0.748831 0.607662 0.355270 O\n0.286850 0.358621 0.611760 O\n0.262162 0.568529 0.211457 O\n0.961827 0.209855 0.564743 O\n0.039958 0.291194 0.986442 O\n0.681174 0.990414 0.289330 O\n0.988893 0.726156 0.546089 O\n0.738821 0.546802 0.726489 O\n0.704869 0.510666 0.264725 O\n0.519370 0.267025 0.510553 O\n0.560498 0.439457 0.437820 O\n0.809427 0.690110 0.691607 O\n0.179537 0.731584 0.827428 O\n0.255675 0.832865 0.736165 O\n0.423249 0.988099 0.069922 O\n0.518057 0.072205 0.988336 O\n0.403453 0.725192 0.345773 O\n0.521540 0.349536 0.727035 O\n0.901165 0.728511 0.850207 O\n0.522383 0.848216 0.725516 O\n",
"nsites": 104,
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"elements": [
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],
"chemical_system": "C-H-N-O-Re-Sr",
"density": 3.453876150415731,
"density_atomic": 0.07768591790429942,
"volume": 1338.723964465692,
"volume_molar": 7.751907839228496,
"formula_full": "Sr4 Re8 H32 C6 N12 O42",
"formula_reduced": "Sr2Re4H16C3(N2O7)3",
"formula_anonymous": "A2B3C4D6E16F21",
"energy": -738.68916887,
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"updated_at": "2021-11-28T01:35:13.369000Z",
"spacegroup": 1
},
{
"id": "mp-1200140",
"created_at": "2022-09-04T14:41:08.375506Z",
"structure_string": "Si8 Te4 H88 Pd2 C32 Cl4\n1.0\n3.414475 12.613554 0.000000\n-3.414475 12.613554 0.000000\n0.000000 1.941310 20.784272\nSi Te H Pd C Cl\n8 4 88 2 32 4\ndirect\n0.390318 0.934864 0.358802 Si\n0.065136 0.609682 0.141198 Si\n0.609682 0.065136 0.641198 Si\n0.934864 0.390318 0.858802 Si\n0.391294 0.761034 0.611685 Si\n0.238966 0.608706 0.888315 Si\n0.608706 0.238966 0.388315 Si\n0.761034 0.391294 0.111685 Si\n0.698508 0.626714 0.493573 Te\n0.373286 0.301492 0.006427 Te\n0.301492 0.373286 0.506427 Te\n0.626714 0.698508 0.993573 Te\n0.319328 0.021196 0.475596 H\n0.978804 0.680672 0.024404 H\n0.680672 0.978804 0.524404 H\n0.021196 0.319328 0.975596 H\n0.493328 0.964085 0.439530 H\n0.035915 0.506672 0.060470 H\n0.506672 0.035915 0.560470 H\n0.964085 0.493328 0.939530 H\n0.681927 0.631283 0.620761 H\n0.368717 0.318073 0.879239 H\n0.318073 0.368717 0.379239 H\n0.631283 0.681927 0.120761 H\n0.462222 0.888221 0.591313 H\n0.111779 0.537778 0.908687 H\n0.537778 0.111779 0.408687 H\n0.888221 0.462222 0.091313 H\n0.585587 0.703984 0.267378 H\n0.296016 0.414413 0.232622 H\n0.414413 0.296016 0.732622 H\n0.703984 0.585587 0.767378 H\n0.666164 0.570262 0.341175 H\n0.429738 0.333836 0.158825 H\n0.333836 0.429738 0.658825 H\n0.570262 0.666164 0.841175 H\n0.747847 0.628016 0.317463 H\n0.371984 0.252153 0.182537 H\n0.252153 0.371984 0.682537 H\n0.628016 0.747847 0.817463 H\n0.429568 0.072503 0.297721 H\n0.927497 0.570432 0.202279 H\n0.570432 0.927497 0.702279 H\n0.072503 0.429568 0.797721 H\n0.189237 0.270341 0.338429 H\n0.729659 0.810763 0.161571 H\n0.810763 0.729659 0.661571 H\n0.270341 0.189237 0.838429 H\n0.231514 0.172065 0.266618 H\n0.827935 0.768486 0.233382 H\n0.768486 0.827935 0.733382 H\n0.172065 0.231514 0.766618 H\n0.141760 0.034548 0.314789 H\n0.965452 0.858240 0.185211 H\n0.858240 0.965452 0.685211 H\n0.034548 0.141760 0.814789 H\n0.044785 0.161698 0.387698 H\n0.838302 0.955215 0.112302 H\n0.955215 0.838302 0.612302 H\n0.161698 0.044785 0.887698 H\n0.227633 0.903453 0.389754 H\n0.096547 0.772367 0.110246 H\n0.772367 0.096547 0.610246 H\n0.903453 0.227633 0.889754 H\n0.648379 0.431625 0.672180 H\n0.568375 0.351621 0.827820 H\n0.351621 0.568375 0.327820 H\n0.431625 0.648379 0.172180 H\n0.665233 0.399266 0.588820 H\n0.600734 0.334767 0.911180 H\n0.334767 0.600734 0.411180 H\n0.399266 0.665233 0.088820 H\n0.467057 0.510403 0.637896 H\n0.489597 0.532943 0.862104 H\n0.532943 0.489597 0.362104 H\n0.510403 0.467057 0.137896 H\n0.104007 0.922694 0.564437 H\n0.077306 0.895993 0.935563 H\n0.895993 0.077306 0.435563 H\n0.922694 0.104007 0.064437 H\n0.287996 0.802122 0.503574 H\n0.197878 0.712004 0.996426 H\n0.712004 0.197878 0.496426 H\n0.802122 0.287996 0.003574 H\n0.119788 0.039785 0.533038 H\n0.960215 0.880212 0.966962 H\n0.880212 0.960215 0.466962 H\n0.039785 0.119788 0.033038 H\n0.147751 0.927240 0.702385 H\n0.072760 0.852249 0.797615 H\n0.852249 0.072760 0.297615 H\n0.927240 0.147751 0.202385 H\n0.138228 0.069184 0.676889 H\n0.930816 0.861772 0.823111 H\n0.861772 0.930816 0.323111 H\n0.069184 0.138228 0.176889 H\n0.338077 0.847145 0.726273 H\n0.152855 0.661923 0.773727 H\n0.661923 0.152855 0.273727 H\n0.847145 0.338077 0.226273 H\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.451751 0.918437 0.442720 C\n0.081563 0.548249 0.057280 C\n0.548249 0.081563 0.557280 C\n0.918437 0.451751 0.942720 C\n0.553207 0.739765 0.588368 C\n0.260235 0.446793 0.911632 C\n0.446793 0.260235 0.411632 C\n0.739765 0.553207 0.088368 C\n0.619396 0.685257 0.317646 C\n0.314743 0.380604 0.182354 C\n0.380604 0.314743 0.682354 C\n0.685257 0.619396 0.817646 C\n0.301393 0.131316 0.311273 C\n0.868684 0.698607 0.188727 C\n0.698607 0.868684 0.688727 C\n0.131316 0.301393 0.811273 C\n0.182125 0.015599 0.363753 C\n0.984401 0.817875 0.136247 C\n0.817875 0.984401 0.636247 C\n0.015599 0.182125 0.863753 C\n0.559055 0.501342 0.629114 C\n0.498658 0.440945 0.870886 C\n0.440945 0.498658 0.370886 C\n0.501342 0.559055 0.129114 C\n0.209820 0.893062 0.546948 C\n0.106938 0.790180 0.953052 C\n0.790180 0.106938 0.453052 C\n0.893062 0.209820 0.046948 C\n0.240569 0.915220 0.686484 C\n0.084780 0.759431 0.813516 C\n0.759431 0.084780 0.313516 C\n0.915220 0.240569 0.186484 C\n0.902982 0.679721 0.405146 Cl\n0.320279 0.097018 0.094854 Cl\n0.097018 0.320279 0.594854 Cl\n0.679721 0.902982 0.905146 Cl\n",
"nsites": 138,
"nelements": 6,
"elements": [
"Si",
"Te",
"H",
"Pd",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Pd-Si-Te",
"density": 1.4495056773073474,
"density_atomic": 0.07708198063054063,
"volume": 1790.3016875168755,
"volume_molar": 7.812644032675477,
"formula_full": "Si8 Te4 H88 Pd2 C32 Cl4",
"formula_reduced": "Si4Te2H44Pd(C8Cl)2",
"formula_anonymous": "AB2C2D4E16F44",
"energy": -698.28894609,
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"updated_at": "2021-11-28T01:35:11.800000Z",
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{
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"created_at": "2022-09-04T14:40:56.922507Z",
"structure_string": "Na1 Ca3 Mg3 Fe1 Si8 O24\n1.0\n8.992895 0.000000 0.000000\n0.000000 5.319744 0.000000\n0.000000 2.547291 9.450660\nNa Ca Mg Fe Si O\n1 3 3 1 8 24\ndirect\n0.302894 0.000000 0.000000 Na\n0.797995 0.500000 0.500000 Ca\n0.201564 0.000000 0.500000 Ca\n0.695972 0.500000 0.000000 Ca\n0.408205 0.500000 0.500000 Mg\n0.906209 0.000000 0.000000 Mg\n0.591212 0.000000 0.500000 Mg\n0.102466 0.500000 0.000000 Fe\n0.093858 0.692515 0.285813 Si\n0.590971 0.192403 0.787613 Si\n0.093858 0.307485 0.714187 Si\n0.590971 0.807597 0.212387 Si\n0.907789 0.806022 0.713133 Si\n0.407478 0.306620 0.212051 Si\n0.907789 0.193978 0.286867 Si\n0.407478 0.693380 0.787949 Si\n0.016951 0.396471 0.351364 O\n0.517353 0.895119 0.850052 O\n0.016951 0.603529 0.648636 O\n0.517353 0.104881 0.149948 O\n0.983687 0.101785 0.651103 O\n0.485128 0.599010 0.149558 O\n0.983687 0.898215 0.348897 O\n0.485128 0.400990 0.850442 O\n0.082994 0.767982 0.114340 O\n0.587048 0.276193 0.615733 O\n0.082994 0.232018 0.885660 O\n0.587048 0.723807 0.384267 O\n0.916924 0.719823 0.885582 O\n0.410735 0.222991 0.383607 O\n0.916924 0.280177 0.114418 O\n0.410735 0.777009 0.616393 O\n0.249414 0.707441 0.361982 O\n0.749357 0.205752 0.862004 O\n0.249414 0.292559 0.638018 O\n0.749357 0.794248 0.137996 O\n0.750590 0.792906 0.638751 O\n0.246466 0.300139 0.138484 O\n0.750590 0.207094 0.361249 O\n0.246466 0.699861 0.861516 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
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"Ca",
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 3.234459393663135,
"density_atomic": 0.08847235671760381,
"volume": 452.1186219519005,
"volume_molar": 6.806804954028927,
"formula_full": "Na1 Ca3 Mg3 Fe1 Si8 O24",
"formula_reduced": "NaCa3Mg3Fe(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -310.45471294000004,
"energy_per_atom": -7.7613678235000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.71071294,
"band_gap": 2.9691000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.00586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.328000Z",
"spacegroup": 3
},
{
"id": "mp-772536",
"created_at": "2022-09-04T14:40:56.222266Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.616308 0.000000 0.000000\n0.000000 8.983145 0.000000\n0.000000 0.184552 10.384928\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.249688 0.083014 0.880921 Na\n0.252252 0.082712 0.379556 Na\n0.000779 0.260805 0.624178 Na\n0.498973 0.260511 0.624431 Na\n0.001699 0.260141 0.124622 Na\n0.501699 0.739859 0.875378 Na\n0.500779 0.739195 0.375822 Na\n0.998973 0.739489 0.375569 Na\n0.752252 0.917288 0.620444 Na\n0.749688 0.916986 0.119079 Na\n0.496212 0.268886 0.123111 Li\n0.996212 0.731114 0.876889 Li\n0.747917 0.355380 0.893530 Fe\n0.749752 0.355432 0.391417 Fe\n0.249752 0.644568 0.608583 Fe\n0.247917 0.644620 0.106470 Fe\n0.246102 0.415768 0.851055 P\n0.252659 0.412022 0.348952 P\n0.752659 0.587978 0.651048 P\n0.746102 0.584232 0.148945 P\n0.754585 0.056524 0.866795 C\n0.747860 0.060559 0.364687 C\n0.247860 0.939441 0.635313 C\n0.254585 0.943476 0.133205 C\n0.249747 0.082626 0.643089 O\n0.266338 0.087397 0.139796 O\n0.748738 0.121317 0.978523 O\n0.750125 0.123317 0.477426 O\n0.747943 0.139444 0.762535 O\n0.744162 0.144845 0.260972 O\n0.059863 0.319049 0.891282 O\n0.434555 0.324445 0.897270 O\n0.062725 0.318391 0.388211 O\n0.438157 0.317985 0.394280 O\n0.251821 0.432650 0.701381 O\n0.749894 0.433629 0.588155 O\n0.260822 0.429164 0.198652 O\n0.736632 0.427413 0.089176 O\n0.236632 0.572587 0.910824 O\n0.760822 0.570836 0.801348 O\n0.249894 0.566371 0.411845 O\n0.751821 0.567350 0.298619 O\n0.562725 0.681609 0.611789 O\n0.938157 0.682015 0.605720 O\n0.559863 0.680951 0.108718 O\n0.934555 0.675555 0.102730 O\n0.244162 0.855155 0.739028 O\n0.247943 0.860556 0.237465 O\n0.250125 0.876683 0.522574 O\n0.248738 0.878683 0.021477 O\n0.766338 0.912603 0.860204 O\n0.749747 0.917374 0.356911 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.9245785156980313,
"density_atomic": 0.08424724927728887,
"volume": 617.2308347878369,
"volume_molar": 7.148174939432037,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.80846825,
"energy_per_atom": -7.054009004807692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.54846825,
"band_gap": 3.6025,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.999943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.576000Z",
"spacegroup": 4
}
]
}