HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=114",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=112",
"results": [
{
"id": "mp-776501",
"created_at": "2022-09-04T14:44:24.506921Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n6.951355 0.000000 0.000000\n3.365681 6.639760 0.000000\n0.229094 0.285555 7.955516\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.743818 0.813622 0.828652 Li\n0.246967 0.810159 0.324829 Li\n0.753033 0.189841 0.675171 Li\n0.256182 0.186378 0.171348 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.277525 0.238876 0.838437 P\n0.786307 0.235339 0.338689 P\n0.213693 0.764661 0.661311 P\n0.722475 0.761124 0.161563 P\n0.401629 0.615184 0.768651 O\n0.276958 0.912297 0.559488 O\n0.218112 0.083880 0.937644 O\n0.327155 0.343608 0.982929 O\n0.089220 0.388543 0.729351 O\n0.841661 0.339937 0.482071 O\n0.006683 0.888106 0.770469 O\n0.514441 0.880299 0.267493 O\n0.485559 0.119701 0.732507 O\n0.993317 0.111894 0.229531 O\n0.158339 0.660063 0.517929 O\n0.910780 0.611457 0.270649 O\n0.672845 0.656392 0.017071 O\n0.781888 0.916120 0.062356 O\n0.723042 0.087703 0.440512 O\n0.598371 0.384816 0.231349 O\n0.757304 0.272249 0.893965 F\n0.720943 0.749438 0.603912 F\n0.279057 0.250562 0.396088 F\n0.242696 0.727751 0.106035 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.144813706632004,
"density_atomic": 0.08714847161204962,
"volume": 367.1894573487334,
"volume_molar": 6.910208117944028,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -240.1643087,
"energy_per_atom": -7.505134646875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.5883087,
"band_gap": 0.3185000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.232000Z",
"spacegroup": 2
},
{
"id": "mp-1391284",
"created_at": "2022-09-04T14:39:59.754748Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.191618 0.000000 0.000000\n-0.641887 5.230456 0.000000\n-1.884251 -2.639386 6.630731\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.921345 0.389686 0.177115 Li\n0.506292 0.996346 0.504202 Mn\n0.999041 0.004332 0.993137 V\n0.440629 0.358328 0.759292 P\n0.555079 0.643782 0.241363 P\n0.274383 0.225128 0.911418 O\n0.360581 0.220404 0.603195 O\n0.365085 0.663543 0.664559 O\n0.241977 0.669175 0.131577 O\n0.747627 0.315063 0.891877 O\n0.643901 0.337038 0.335823 O\n0.646929 0.790727 0.391527 O\n0.719485 0.760969 0.086728 O\n0.117448 0.067960 0.245821 F\n0.879254 0.941414 0.750950 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1426362160814794,
"density_atomic": 0.08330816470374859,
"volume": 180.05438066414456,
"volume_molar": 7.2287521654273394,
"formula_full": "Li1 Mn1 V1 P2 O8 F2",
"formula_reduced": "LiMnVP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -66.44440912,
"energy_per_atom": -4.429627274666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.65640912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2471967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.457000Z",
"spacegroup": 1
},
{
"id": "mp-776560",
"created_at": "2022-09-04T14:39:07.399780Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n12.852420 2.453147 6.718852\n-0.732225 5.298493 0.055697\n-2.034457 -2.804792 6.564727\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.026830 0.401315 0.785978 Li\n0.307560 0.266696 0.880242 Li\n0.360154 0.067993 0.451485 Li\n0.638513 0.932561 0.549463 Li\n0.693607 0.733355 0.117589 Li\n0.972749 0.597959 0.215346 Li\n0.334478 0.667991 0.668083 Mn\n0.497930 0.998936 0.999979 Mn\n0.833656 0.666806 0.666895 Mn\n0.000898 0.999491 0.002571 V\n0.166795 0.331286 0.332520 V\n0.665833 0.333541 0.333485 V\n0.148106 0.972074 0.613587 P\n0.186002 0.692748 0.049758 P\n0.518784 0.361747 0.721218 P\n0.480526 0.637470 0.280333 P\n0.813990 0.304147 0.947714 P\n0.852853 0.029619 0.387817 P\n0.093078 0.064364 0.819464 O\n0.120670 0.702727 0.489636 O\n0.116916 0.199023 0.536774 O\n0.080024 0.699581 0.035337 O\n0.237744 0.596289 0.843952 O\n0.252478 0.972349 0.629972 O\n0.212260 0.962619 0.174159 O\n0.215190 0.467789 0.129054 O\n0.414276 0.361329 0.699871 O\n0.427183 0.734560 0.486078 O\n0.451631 0.869133 0.208051 O\n0.545902 0.632154 0.843434 O\n0.453438 0.368195 0.157852 O\n0.550205 0.132249 0.792498 O\n0.574248 0.274004 0.514489 O\n0.586385 0.630688 0.297442 O\n0.784145 0.534582 0.876699 O\n0.786989 0.036076 0.823947 O\n0.747836 0.034566 0.368157 O\n0.759379 0.394731 0.154621 O\n0.919452 0.299195 0.968203 O\n0.883563 0.797942 0.457076 O\n0.880900 0.297841 0.509537 O\n0.907642 0.938028 0.180518 O\n0.047474 0.286665 0.216961 F\n0.373164 0.968638 0.892151 F\n0.283302 0.363091 0.434308 F\n0.705302 0.614224 0.542920 F\n0.628305 0.053070 0.123126 F\n0.961655 0.718563 0.789649 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1677596596193,
"density_atomic": 0.08778434544085789,
"volume": 546.7945310629283,
"volume_molar": 6.860153401789889,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -359.78671047,
"energy_per_atom": -7.495556468125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.42271047,
"band_gap": 0.0947,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.085000Z",
"spacegroup": 1
},
{
"id": "mp-890597",
"created_at": "2022-09-04T14:47:12.402212Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n10.430112 0.000000 0.000000\n-0.701628 5.306029 0.000000\n-2.028244 -2.718284 6.665854\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.813216 0.041080 0.429541 Li\n0.810567 0.539866 0.427890 Li\n0.187571 0.459932 0.573723 Li\n0.188232 0.958035 0.569788 Li\n0.999348 0.498884 0.001084 Mn\n0.500259 0.748577 0.499847 Mn\n0.002609 0.002075 0.000519 V\n0.498381 0.250405 0.497687 V\n0.761522 0.221361 0.118549 P\n0.235406 0.279202 0.878054 P\n0.762815 0.722456 0.119422 P\n0.240312 0.777629 0.882277 P\n0.913622 0.142526 0.161504 O\n0.612911 0.182099 0.825543 O\n0.656759 0.177464 0.315620 O\n0.115002 0.120925 0.780153 O\n0.882545 0.379830 0.217682 O\n0.340273 0.323303 0.682299 O\n0.383218 0.318062 0.171420 O\n0.081126 0.357350 0.834236 O\n0.911684 0.639855 0.160114 O\n0.614028 0.683562 0.825629 O\n0.660962 0.679600 0.321244 O\n0.114733 0.619670 0.782876 O\n0.888496 0.879798 0.218376 O\n0.342999 0.821778 0.681566 O\n0.388654 0.816476 0.177280 O\n0.092317 0.859671 0.844195 O\n0.263615 0.068372 0.337271 F\n0.725023 0.430462 0.649918 F\n0.264664 0.560116 0.342363 F\n0.747132 0.939582 0.672330 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1301902803742454,
"density_atomic": 0.08674323004069434,
"volume": 368.9048699822183,
"volume_molar": 6.942490794007554,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -123.92872813,
"energy_per_atom": -3.8727727540625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.76872813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.1801041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.761000Z",
"spacegroup": 1
},
{
"id": "mp-776504",
"created_at": "2022-09-04T14:40:28.756976Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.190327 0.000000 0.000000\n-2.425034 7.138734 0.000000\n-0.687111 -1.213700 14.863756\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.769539 0.849650 0.038954 Li\n0.565482 0.485226 0.294600 Li\n0.230461 0.150350 0.961046 Li\n0.434518 0.514774 0.705400 Li\n0.103053 0.185765 0.372433 Li\n0.896947 0.814235 0.627567 Li\n0.834273 0.833592 0.832891 Mn\n0.500000 0.000000 0.500000 Mn\n0.165727 0.166408 0.167109 Mn\n0.832963 0.332826 0.833498 V\n0.500000 0.500000 0.500000 V\n0.167037 0.667174 0.166502 V\n0.722758 0.283906 0.049132 P\n0.608198 0.049116 0.285523 P\n0.391802 0.950884 0.714477 P\n0.277242 0.716094 0.950868 P\n0.063070 0.621382 0.381113 P\n0.936930 0.378618 0.618887 P\n0.817591 0.180601 0.570276 O\n0.692859 0.048182 0.386986 O\n0.595873 0.835141 0.723316 O\n0.492309 0.853085 0.237462 O\n0.638693 0.286009 0.948127 O\n0.791821 0.504716 0.418439 O\n0.733359 0.493170 0.611684 O\n0.447538 0.166744 0.085710 O\n0.507691 0.146915 0.762538 O\n0.404127 0.164859 0.276684 O\n0.307141 0.951818 0.613014 O\n0.552462 0.833256 0.914290 O\n0.115065 0.834525 0.750446 O\n0.361307 0.713991 0.051873 O\n0.266641 0.506830 0.388316 O\n0.159236 0.519582 0.903574 O\n0.208179 0.495284 0.581561 O\n0.927986 0.168394 0.057486 O\n0.884935 0.165475 0.249554 O\n0.025401 0.372645 0.719262 O\n0.182409 0.819399 0.429724 O\n0.072014 0.831606 0.942514 O\n0.974599 0.627355 0.280738 O\n0.840764 0.480418 0.096426 O\n0.672388 0.535278 0.808286 F\n0.659734 0.780827 0.525173 F\n0.340266 0.219173 0.474827 F\n0.327612 0.464722 0.191714 F\n0.004970 0.868654 0.141082 F\n0.995030 0.131346 0.858918 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.145081462447179,
"density_atomic": 0.08715589160961851,
"volume": 550.737295133158,
"volume_molar": 6.909619818903209,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.24934122,
"energy_per_atom": -7.50519460875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.88534122,
"band_gap": 0.0746999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0003962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.444000Z",
"spacegroup": 2
},
{
"id": "mp-776480",
"created_at": "2022-09-04T14:42:28.349920Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n5.312183 0.000000 0.000000\n-2.559165 7.132228 0.000000\n-1.335774 -3.390052 9.877471\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.537459 0.620958 0.809765 Li\n0.034342 0.116917 0.306845 Li\n0.965658 0.883083 0.693155 Li\n0.462541 0.379042 0.190235 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.502018 0.052934 0.820927 P\n0.003306 0.558991 0.321617 P\n0.996694 0.441009 0.678383 P\n0.497982 0.947066 0.179073 P\n0.700674 0.944359 0.830895 O\n0.203400 0.450470 0.331768 O\n0.656544 0.280778 0.897300 O\n0.368329 0.013083 0.670833 O\n0.142104 0.782150 0.392844 O\n0.874807 0.512535 0.166358 O\n0.249075 0.967198 0.875363 O\n0.744904 0.465374 0.372431 O\n0.255096 0.534626 0.627569 O\n0.750925 0.032802 0.124637 O\n0.125193 0.487465 0.833642 O\n0.857896 0.217850 0.607156 O\n0.631671 0.986917 0.329167 O\n0.343456 0.719222 0.102700 O\n0.796600 0.549530 0.668232 O\n0.299326 0.055641 0.169105 O\n0.832546 0.677592 0.963000 F\n0.331997 0.212183 0.461791 F\n0.668003 0.787817 0.538209 F\n0.167454 0.322408 0.037000 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.085610601595166,
"density_atomic": 0.08550784657032856,
"volume": 374.2346613030491,
"volume_molar": 7.042793148868397,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -239.99620262,
"energy_per_atom": -7.499881331875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.42020262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.969000Z",
"spacegroup": 2
},
{
"id": "mp-776481",
"created_at": "2022-09-04T14:46:41.673984Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.229687 0.000000 0.000000\n1.789412 10.262150 0.000000\n1.271585 1.882581 10.269159\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.995790 0.919619 0.731092 Li\n0.668674 0.413776 0.601285 Li\n0.334781 0.746036 0.934461 Li\n0.666531 0.253219 0.065449 Li\n0.332627 0.587712 0.397908 Li\n0.003115 0.079902 0.268963 Li\n0.501841 0.999836 0.499174 Mn\n0.668610 0.333355 0.332686 Mn\n0.166435 0.333361 0.833498 Mn\n0.996940 0.998951 0.001423 V\n0.831753 0.667540 0.167150 V\n0.333376 0.666847 0.666233 V\n0.816202 0.627477 0.865612 P\n0.850509 0.705562 0.467807 P\n0.481030 0.961935 0.200310 P\n0.514190 0.038656 0.800586 P\n0.149856 0.293793 0.531233 P\n0.187169 0.372774 0.134526 P\n0.740967 0.974894 0.886596 O\n0.974395 0.677734 0.332056 O\n0.885453 0.477326 0.866769 O\n0.780968 0.854882 0.467708 O\n0.921734 0.359242 0.444713 O\n0.944729 0.299137 0.183076 O\n0.591557 0.691404 0.778668 O\n0.610131 0.631805 0.514582 O\n0.692913 0.656578 0.000911 O\n0.547615 0.813579 0.200437 O\n0.635989 0.007302 0.665097 O\n0.274668 0.964844 0.849986 O\n0.721411 0.035418 0.151420 O\n0.360574 0.992778 0.336230 O\n0.446494 0.188509 0.799639 O\n0.306093 0.339846 0.999213 O\n0.390815 0.368412 0.481805 O\n0.414348 0.307398 0.221521 O\n0.057268 0.700531 0.818794 O\n0.075383 0.641232 0.554647 O\n0.219368 0.144894 0.533224 O\n0.119720 0.521031 0.132981 O\n0.029715 0.326385 0.666567 O\n0.254731 0.025483 0.114070 O\n0.926193 0.193840 0.940013 F\n0.748412 0.131389 0.395759 F\n0.596021 0.540045 0.267534 F\n0.407967 0.471338 0.726622 F\n0.258506 0.861735 0.606829 F\n0.066437 0.800665 0.063135 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1428774915137576,
"density_atomic": 0.08709481559169097,
"volume": 551.1235045841156,
"volume_molar": 6.9144652515626035,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -359.62629055,
"energy_per_atom": -7.4922143864583335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.26229055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0017608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.545000Z",
"spacegroup": 1
},
{
"id": "mp-777400",
"created_at": "2022-09-04T14:43:51.830236Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.180054 0.038951 0.032135\n-0.685291 5.233925 0.055846\n-1.877822 -2.730400 6.596609\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.919864 0.563792 0.172967 Li\n0.507370 0.500660 0.504313 Mn\n0.998967 0.998035 0.993747 V\n0.440804 0.118089 0.758841 P\n0.555229 0.884829 0.242074 P\n0.271586 0.135170 0.910257 O\n0.362245 0.824959 0.602152 O\n0.365810 0.329881 0.665691 O\n0.242109 0.801239 0.132658 O\n0.746663 0.207360 0.893435 O\n0.644763 0.671883 0.335349 O\n0.647829 0.181858 0.392578 O\n0.719810 0.848419 0.086480 O\n0.118469 0.315604 0.246082 F\n0.877537 0.690696 0.751961 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.140354901390997,
"density_atomic": 0.08324768931719151,
"volume": 180.18518139100283,
"volume_molar": 7.234003501351677,
"formula_full": "Li1 Mn1 V1 P2 O8 F2",
"formula_reduced": "LiMnVP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -114.47293926,
"energy_per_atom": -7.631529284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.68493926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.954000Z",
"spacegroup": 1
},
{
"id": "mp-776588",
"created_at": "2022-09-04T14:44:08.360095Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.239003 0.000000 0.000000\n-1.975881 7.235578 0.000000\n-1.084289 -1.177885 14.660725\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.060051 0.330774 0.142698 Li\n0.391607 0.666419 0.477081 Li\n0.728408 0.995188 0.808474 Li\n0.273592 0.001679 0.189780 Li\n0.605264 0.335893 0.525717 Li\n0.937795 0.667435 0.856791 Li\n0.995700 0.996943 0.500413 Mn\n0.665358 0.665806 0.666742 Mn\n0.668622 0.669008 0.166270 Mn\n0.004066 0.002575 0.999503 V\n0.334310 0.332804 0.833859 V\n0.333426 0.333350 0.333312 V\n0.262663 0.941235 0.706780 P\n0.069457 0.388922 0.626836 P\n0.405904 0.724077 0.960212 P\n0.597289 0.278759 0.040956 P\n0.927686 0.611328 0.371893 P\n0.738801 0.056075 0.293489 P\n0.084176 0.779202 0.439438 O\n0.231000 0.860287 0.946282 O\n0.241542 0.992440 0.607883 O\n0.089499 0.338823 0.725340 O\n0.100724 0.473262 0.383919 O\n0.251407 0.553659 0.895122 O\n0.017699 0.144110 0.260875 O\n0.437878 0.804445 0.721442 O\n0.350259 0.476797 0.593503 O\n0.425332 0.673221 0.059204 O\n0.582818 0.888220 0.226204 O\n0.686282 0.814724 0.927471 O\n0.316655 0.189249 0.073441 O\n0.415133 0.111563 0.772174 O\n0.575912 0.327691 0.942102 O\n0.649257 0.522774 0.404573 O\n0.565259 0.193653 0.281509 O\n0.981263 0.853014 0.740316 O\n0.751101 0.448086 0.107229 O\n0.892353 0.525038 0.613372 O\n0.911437 0.663695 0.273156 O\n0.756370 0.004988 0.392590 O\n0.772770 0.142957 0.053374 O\n0.916750 0.220018 0.559825 O\n0.024354 0.151417 0.887427 F\n0.343889 0.476149 0.225189 F\n0.323163 0.190892 0.441537 F\n0.673062 0.816782 0.552448 F\n0.643368 0.507491 0.783512 F\n0.989287 0.857086 0.108735 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1167291427538104,
"density_atomic": 0.08637019758814991,
"volume": 555.7472524132057,
"volume_molar": 6.972475377115781,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.08708183,
"energy_per_atom": -7.501814204791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.72308183,
"band_gap": 0.0766,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9997152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.482000Z",
"spacegroup": 1
},
{
"id": "mp-776449",
"created_at": "2022-09-04T14:43:41.766889Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n6.912302 0.000000 0.000000\n3.387329 6.606169 0.000000\n0.226927 0.336928 7.970900\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.744068 0.812285 0.825920 Li\n0.246222 0.811755 0.325457 Li\n0.753778 0.188245 0.674543 Li\n0.255932 0.187715 0.174080 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.281872 0.238715 0.837389 P\n0.781172 0.235587 0.340254 P\n0.218828 0.764413 0.659746 P\n0.718128 0.761285 0.162611 P\n0.407791 0.612491 0.767174 O\n0.278069 0.918477 0.558841 O\n0.221233 0.087190 0.939512 O\n0.328958 0.345610 0.982145 O\n0.092244 0.388526 0.728110 O\n0.837913 0.338430 0.482563 O\n0.010433 0.888109 0.767809 O\n0.508289 0.883621 0.267758 O\n0.491711 0.116379 0.732242 O\n0.989567 0.111891 0.232191 O\n0.162087 0.661570 0.517437 O\n0.907756 0.611474 0.271890 O\n0.671042 0.654390 0.017855 O\n0.778767 0.912810 0.060488 O\n0.721931 0.081523 0.441159 O\n0.592209 0.387509 0.232826 O\n0.765797 0.262139 0.899673 F\n0.729728 0.737034 0.609417 F\n0.270272 0.262966 0.390583 F\n0.234203 0.737861 0.100327 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1725274054901806,
"density_atomic": 0.08791646829595917,
"volume": 363.98186392424486,
"volume_molar": 6.849843808246776,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -239.99276725,
"energy_per_atom": -7.4997739765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.41676725,
"band_gap": 0.2445999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.051000Z",
"spacegroup": 2
},
{
"id": "mp-776446",
"created_at": "2022-09-04T14:40:13.883999Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.200467 0.000000 0.000000\n1.725054 10.344229 0.000000\n1.332062 1.924093 10.240537\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.995747 0.919567 0.729838 Li\n0.666798 0.412921 0.602027 Li\n0.332692 0.746311 0.933902 Li\n0.667308 0.253689 0.066098 Li\n0.333202 0.587079 0.397973 Li\n0.004253 0.080433 0.270162 Li\n0.500000 0.000000 0.500000 Mn\n0.668004 0.333967 0.332765 Mn\n0.331996 0.666033 0.667235 Mn\n0.000000 0.000000 0.000000 V\n0.831949 0.668087 0.166822 V\n0.168051 0.331913 0.833178 V\n0.812180 0.626885 0.863419 P\n0.851691 0.705802 0.471028 P\n0.482394 0.962467 0.199734 P\n0.517606 0.037533 0.800266 P\n0.148309 0.294198 0.528972 P\n0.187820 0.373115 0.136581 P\n0.742503 0.973977 0.887339 O\n0.972030 0.676439 0.334832 O\n0.880654 0.478659 0.866171 O\n0.780433 0.853276 0.469103 O\n0.923674 0.360387 0.441852 O\n0.941862 0.300110 0.183717 O\n0.588965 0.692353 0.775731 O\n0.607556 0.631069 0.519117 O\n0.693592 0.657947 0.998894 O\n0.550069 0.814684 0.199884 O\n0.636819 0.007047 0.664597 O\n0.276523 0.962714 0.851380 O\n0.723477 0.037286 0.148620 O\n0.363181 0.992953 0.335403 O\n0.449931 0.185316 0.800116 O\n0.306408 0.342053 0.001106 O\n0.392444 0.368931 0.480883 O\n0.411035 0.307647 0.224269 O\n0.058138 0.699890 0.816283 O\n0.076326 0.639613 0.558148 O\n0.219567 0.146724 0.530897 O\n0.119346 0.521341 0.133829 O\n0.027970 0.323561 0.665168 O\n0.257497 0.026023 0.112661 O\n0.932789 0.198596 0.937407 F\n0.748636 0.130911 0.395997 F\n0.594890 0.540318 0.267949 F\n0.405110 0.459682 0.732051 F\n0.251364 0.869089 0.604003 F\n0.067211 0.801404 0.062593 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.144221867401624,
"density_atomic": 0.08713207067731099,
"volume": 550.8878605417913,
"volume_molar": 6.9115088315789945,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.30669715,
"energy_per_atom": -7.506389523958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.94269715,
"band_gap": 0.2452999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0015855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.629000Z",
"spacegroup": 2
},
{
"id": "mp-775972",
"created_at": "2022-09-04T14:47:07.189079Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n5.352217 0.000000 0.000000\n-2.428941 7.073662 0.000000\n-1.367295 -3.460144 9.743980\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.429541 0.813216 0.041080 Li\n0.427890 0.810567 0.539866 Li\n0.573723 0.187571 0.459932 Li\n0.569788 0.188232 0.958035 Li\n0.001084 0.999348 0.498884 Mn\n0.499847 0.500259 0.748577 Mn\n0.000519 0.002609 0.002075 V\n0.497687 0.498381 0.250405 V\n0.118549 0.761522 0.221361 P\n0.878054 0.235406 0.279202 P\n0.119422 0.762815 0.722456 P\n0.882277 0.240312 0.777629 P\n0.161504 0.913622 0.142526 O\n0.825543 0.612911 0.182099 O\n0.315620 0.656759 0.177464 O\n0.780153 0.115002 0.120925 O\n0.217682 0.882545 0.379830 O\n0.682299 0.340273 0.323303 O\n0.171420 0.383218 0.318062 O\n0.834236 0.081126 0.357350 O\n0.160114 0.911684 0.639855 O\n0.825629 0.614028 0.683562 O\n0.321244 0.660962 0.679600 O\n0.782876 0.114733 0.619670 O\n0.218376 0.888496 0.879798 O\n0.681566 0.342999 0.821778 O\n0.177280 0.388654 0.816476 O\n0.844195 0.092317 0.859671 O\n0.337271 0.263615 0.068372 F\n0.649918 0.725023 0.430462 F\n0.342363 0.264664 0.560116 F\n0.672330 0.747132 0.939582 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.130190189052419,
"density_atomic": 0.08674322751000148,
"volume": 368.9048807448444,
"volume_molar": 6.9424909965514585,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -240.06480831,
"energy_per_atom": -7.5020252596875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.48880831,
"band_gap": 0.6966999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.484000Z",
"spacegroup": 1
}
]
}