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{
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"results": [
{
"id": "mp-1177542",
"created_at": "2022-09-04T14:46:37.944507Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.764275 0.000000 0.000000\n0.000000 8.575632 0.000000\n0.000000 0.342030 12.065163\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.512171 0.314875 0.404143 Li\n0.086249 0.329902 0.059646 Li\n0.779484 0.429600 0.572329 Li\n0.279484 0.570400 0.427671 Li\n0.586249 0.670098 0.940354 Li\n0.012171 0.685125 0.595857 Li\n0.985383 0.814408 0.902856 Li\n0.415202 0.830395 0.558766 Li\n0.720963 0.930746 0.072489 Li\n0.220963 0.069254 0.927511 Li\n0.915202 0.169605 0.441234 Li\n0.485383 0.185592 0.097144 Li\n0.036635 0.997537 0.140351 Mn\n0.471204 0.997740 0.355683 Mn\n0.536635 0.002463 0.859649 Mn\n0.971204 0.002260 0.644317 Mn\n0.027970 0.494170 0.854954 V\n0.464853 0.495102 0.641952 V\n0.527970 0.505830 0.145046 V\n0.964853 0.504898 0.358048 V\n0.248124 0.293878 0.260057 P\n0.382094 0.364409 0.904079 P\n0.111209 0.364564 0.603830 P\n0.882094 0.635591 0.095921 P\n0.611209 0.635436 0.396170 P\n0.748124 0.706122 0.739943 P\n0.249352 0.793034 0.759861 P\n0.389732 0.866824 0.100171 P\n0.118876 0.865863 0.397284 P\n0.889732 0.133176 0.899829 P\n0.618876 0.134137 0.602716 P\n0.749352 0.206966 0.240139 P\n0.893423 0.300857 0.855232 O\n0.867953 0.298520 0.306375 O\n0.663788 0.304474 0.150770 O\n0.580210 0.306253 0.563434 O\n0.360420 0.351061 0.168439 O\n0.205330 0.376355 0.920186 O\n0.421066 0.389954 0.781250 O\n0.994092 0.378451 0.504598 O\n0.269197 0.425616 0.562970 O\n0.177162 0.439378 0.315826 O\n0.471398 0.480935 0.974709 O\n0.050041 0.485362 0.688288 O\n0.550041 0.514638 0.311712 O\n0.971398 0.519065 0.025291 O\n0.677162 0.560622 0.684174 O\n0.769197 0.574384 0.437030 O\n0.921066 0.610046 0.218750 O\n0.494092 0.621549 0.495402 O\n0.705330 0.623645 0.079814 O\n0.860420 0.648939 0.831561 O\n0.163788 0.695526 0.849230 O\n0.080210 0.693747 0.436566 O\n0.393423 0.699143 0.144768 O\n0.367953 0.701480 0.693625 O\n0.626362 0.795381 0.803095 O\n0.613959 0.802708 0.350805 O\n0.918011 0.807076 0.057329 O\n0.831702 0.801475 0.647157 O\n0.136267 0.851416 0.665638 O\n0.297639 0.873443 0.415585 O\n0.507750 0.877138 0.999139 O\n0.083210 0.885263 0.273476 O\n0.230256 0.920340 0.058797 O\n0.319961 0.937385 0.814308 O\n0.030258 0.981488 0.467404 O\n0.451041 0.987713 0.182403 O\n0.951041 0.012287 0.817597 O\n0.530258 0.018512 0.532596 O\n0.819961 0.062615 0.185692 O\n0.730256 0.079660 0.941203 O\n0.007750 0.122862 0.000861 O\n0.583210 0.114737 0.726524 O\n0.797639 0.126557 0.584415 O\n0.636267 0.148584 0.334362 O\n0.418011 0.192924 0.942671 O\n0.331702 0.198525 0.352843 O\n0.126362 0.204619 0.196905 O\n0.113959 0.197292 0.649195 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.0149955579430694,
"density_atomic": 0.08822154538737516,
"volume": 906.8079645252769,
"volume_molar": 6.82615650582538,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.41356353,
"energy_per_atom": -7.617669544125,
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"band_gap": 0.5447,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.970000Z",
"spacegroup": 4
},
{
"id": "mp-754838",
"created_at": "2022-09-04T14:46:22.201355Z",
"structure_string": "Li4 Cr2 C4 O12\n1.0\n0.004779 -8.310067 -2.741570\n-5.448937 0.005989 -2.750391\n0.001642 0.006911 -5.504097\nLi Cr C O\n4 2 4 12\ndirect\n0.647660 0.904613 0.558162 Li\n0.147706 0.593161 0.712086 Li\n0.852486 0.404110 0.454792 Li\n0.352263 0.093385 0.109946 Li\n0.500364 0.499378 0.258811 Cr\n0.999787 0.998098 0.009235 Cr\n0.698685 0.945195 0.971280 C\n0.198309 0.553107 0.166917 C\n0.802019 0.444701 0.919155 C\n0.301548 0.053290 0.615058 C\n0.784370 0.030444 0.712048 O\n0.756978 0.927623 0.169900 O\n0.550242 0.872109 0.039696 O\n0.049493 0.625690 0.165071 O\n0.257695 0.570134 0.347305 O\n0.283031 0.469020 0.991275 O\n0.717447 0.530172 0.743123 O\n0.742718 0.427359 0.175707 O\n0.950468 0.370878 0.842644 O\n0.450122 0.127155 0.464561 O\n0.242401 0.070277 0.854448 O\n0.216944 0.967990 0.524234 O\n",
"nsites": 22,
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"elements": [
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"Cr",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O",
"density": 2.4757190269676728,
"density_atomic": 0.08822164079217468,
"volume": 249.37192056794547,
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"formula_full": "Li4 Cr2 C4 O12",
"formula_reduced": "Li2Cr(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -168.89856963,
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"updated_at": "2021-11-28T01:37:34.085000Z",
"spacegroup": 43
},
{
"id": "mp-764874",
"created_at": "2022-09-04T14:47:40.395617Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.304334 0.000000 0.000000\n-0.096298 -9.031378 0.000000\n2.486018 4.453917 10.174366\nLi Fe B O\n3 8 8 24\ndirect\n0.165200 0.838258 0.652900 Li\n0.602414 0.950310 0.913815 Li\n0.673906 0.335482 0.654579 Li\n0.403121 0.731165 0.133627 Fe\n0.091450 0.774544 0.886388 Fe\n0.852519 0.855220 0.377539 Fe\n0.650373 0.649445 0.623834 Fe\n0.349292 0.348784 0.367008 Fe\n0.149142 0.158025 0.625917 Fe\n0.910779 0.226013 0.132011 Fe\n0.594942 0.275070 0.879992 Fe\n0.655059 0.983952 0.631916 B\n0.885553 0.892009 0.127316 B\n0.140360 0.488973 0.624563 B\n0.403218 0.397311 0.127573 B\n0.860450 0.522716 0.384194 B\n0.591041 0.606079 0.872191 B\n0.355095 0.019482 0.380510 B\n0.104969 0.103375 0.870626 B\n0.119312 0.851673 0.091558 O\n0.476566 0.875614 0.339338 O\n0.220335 0.962954 0.860093 O\n0.527187 0.855009 0.638259 O\n0.882223 0.961976 0.586785 O\n0.781914 0.797379 0.180984 O\n0.299572 0.538416 0.139310 O\n0.033964 0.640015 0.660128 O\n0.691119 0.710361 0.823702 O\n0.632855 0.521786 0.430263 O\n0.959512 0.661579 0.387293 O\n0.402012 0.658941 0.940636 O\n0.612826 0.348159 0.068965 O\n0.380636 0.477232 0.588005 O\n0.305292 0.295827 0.176865 O\n0.979868 0.380103 0.342438 O\n0.681945 0.456878 0.845578 O\n0.221595 0.213859 0.837109 O\n0.128835 0.017384 0.422538 O\n0.459527 0.159673 0.386142 O\n0.014969 0.362252 0.627482 O\n0.758894 0.011426 0.101824 O\n0.557190 0.135249 0.671639 O\n0.868261 0.131424 0.907972 O\n",
"nsites": 43,
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"elements": [
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"B",
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],
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"density": 3.195846431830568,
"density_atomic": 0.08822186143763289,
"volume": 487.40753481378533,
"volume_molar": 6.826132051472594,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.40416837,
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"updated_at": "2021-11-28T01:38:20.269000Z",
"spacegroup": 1
},
{
"id": "mp-1220906",
"created_at": "2022-09-04T14:39:19.243677Z",
"structure_string": "Na2 Tb2 Ti4 O12\n1.0\n5.346779 0.000000 0.000000\n0.000000 5.542703 0.000000\n0.000000 0.000000 7.649389\nNa Tb Ti O\n2 2 4 12\ndirect\n0.495215 0.782061 0.500000 Na\n0.995215 0.217939 0.000000 Na\n0.016348 0.318983 0.500000 Tb\n0.516348 0.681017 0.000000 Tb\n0.511861 0.235974 0.752544 Ti\n0.011861 0.764026 0.252544 Ti\n0.511861 0.235974 0.247456 Ti\n0.011861 0.764026 0.747456 Ti\n0.597373 0.225727 0.500000 O\n0.924750 0.727944 0.500000 O\n0.424750 0.272056 0.000000 O\n0.097373 0.774273 0.000000 O\n0.278573 0.536293 0.710763 O\n0.192723 0.053560 0.300689 O\n0.692723 0.946440 0.199311 O\n0.778573 0.463707 0.789237 O\n0.692723 0.946440 0.800689 O\n0.778573 0.463707 0.210763 O\n0.278573 0.536293 0.289237 O\n0.192723 0.053560 0.699311 O\n",
"nsites": 20,
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"elements": [
"Na",
"Tb",
"Ti",
"O"
],
"chemical_system": "Na-O-Tb-Ti",
"density": 5.473917946753792,
"density_atomic": 0.08822454089361244,
"volume": 226.69429387133283,
"volume_molar": 6.825924735909859,
"formula_full": "Na2 Tb2 Ti4 O12",
"formula_reduced": "NaTbTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -171.67375642,
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"updated_at": "2021-11-28T01:34:30.643000Z",
"spacegroup": 31
},
{
"id": "mp-1044202",
"created_at": "2022-09-04T14:48:23.541127Z",
"structure_string": "Ca2 Fe4 P4 O20\n1.0\n6.797860 0.045460 -1.520252\n-3.559977 5.791332 -1.520252\n-0.044781 -0.080725 8.644021\nCa Fe P O\n2 4 4 20\ndirect\n0.496141 0.996141 0.500000 Ca\n0.246141 0.246141 0.000000 Ca\n0.870970 0.619430 0.250657 Fe\n0.368773 0.620311 0.749343 Fe\n0.870311 0.118773 0.249343 Fe\n0.869430 0.620970 0.750657 Fe\n0.037619 0.037456 0.584915 P\n0.702703 0.202542 0.915085 P\n0.452542 0.452703 0.415085 P\n0.287456 0.787619 0.084915 P\n0.572927 0.550955 0.297866 O\n0.671666 0.673254 0.855298 O\n0.312495 0.603058 0.966958 O\n0.800955 0.322927 0.797866 O\n0.215961 0.236078 0.297052 O\n0.425380 0.636711 0.531557 O\n0.066368 0.567956 0.644702 O\n0.817956 0.816368 0.144702 O\n0.923254 0.421666 0.355298 O\n0.168908 0.689027 0.202948 O\n0.253090 0.275061 0.702134 O\n0.486078 0.965961 0.797052 O\n0.939027 0.918908 0.702948 O\n0.143824 0.855154 0.968443 O\n0.105154 0.893824 0.468443 O\n0.886711 0.175380 0.031557 O\n0.853058 0.062495 0.466958 O\n0.636100 0.345538 0.033042 O\n0.525061 0.003090 0.202134 O\n0.595538 0.386100 0.533042 O\n",
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"elements": [
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],
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"density": 3.6499173813863064,
"density_atomic": 0.08822487050400221,
"volume": 340.04017040341347,
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"formula_full": "Ca2 Fe4 P4 O20",
"formula_reduced": "CaFe2(PO5)2",
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"energy": -227.70690257,
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"spacegroup": 70
},
{
"id": "mp-761214",
"created_at": "2022-09-04T14:41:31.286659Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.243531 0.000000 0.000000\n-0.104213 -9.119736 0.000000\n2.589174 4.442316 10.192182\nLi Fe B O\n3 8 8 24\ndirect\n0.029321 0.034167 0.406570 Li\n0.490107 0.506722 0.660573 Li\n0.766899 0.747707 0.159268 Li\n0.012423 0.359825 0.370880 Fe\n0.269146 0.938694 0.886993 Fe\n0.493242 0.147600 0.633487 Fe\n0.231145 0.559148 0.124129 Fe\n0.760374 0.434841 0.880770 Fe\n0.517217 0.840858 0.383627 Fe\n0.976622 0.660882 0.630998 Fe\n0.750076 0.066382 0.125791 Fe\n0.032588 0.687717 0.374279 B\n0.255074 0.604711 0.872202 B\n0.472085 0.813786 0.632139 B\n0.241657 0.885039 0.128585 B\n0.520175 0.189253 0.385407 B\n0.767146 0.098111 0.872040 B\n0.979482 0.316418 0.619363 B\n0.728596 0.406588 0.133447 B\n0.025000 0.084120 0.873874 O\n0.106514 0.713255 0.828173 O\n0.141445 0.529855 0.934831 O\n0.126971 0.190044 0.611319 O\n0.069663 0.437279 0.586042 O\n0.243344 0.833335 0.676864 O\n0.251646 0.648489 0.321633 O\n0.495167 0.576440 0.847280 O\n0.629119 0.200943 0.820711 O\n0.440044 0.073900 0.426955 O\n0.362465 0.306461 0.379566 O\n0.635010 0.013925 0.921809 O\n0.356706 0.974187 0.076307 O\n0.615296 0.685672 0.629523 O\n0.550530 0.922467 0.587475 O\n0.400382 0.776225 0.165705 O\n0.469235 0.407200 0.126879 O\n0.738873 0.330242 0.654378 O\n0.766258 0.179553 0.353605 O\n0.954446 0.590056 0.432737 O\n0.897049 0.812482 0.365198 O\n0.849363 0.508981 0.092657 O\n0.880200 0.306220 0.182204 O\n0.991459 0.901036 0.145129 O\n",
"nsites": 43,
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"elements": [
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"formula_full": "Li3 Fe8 B8 O24",
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"updated_at": "2021-11-28T01:35:19.567000Z",
"spacegroup": 1
},
{
"id": "mp-1305509",
"created_at": "2022-09-04T14:45:12.919726Z",
"structure_string": "Na8 Fe4 O12\n1.0\n2.558771 4.678847 -0.070495\n-4.558234 4.744548 5.319871\n3.523802 -0.164751 5.406748\nNa Fe O\n8 4 12\ndirect\n0.499865 0.500045 0.000141 Na\n0.999873 0.000046 0.500121 Na\n0.000065 0.000041 0.999685 Na\n0.500049 0.500055 0.499721 Na\n0.991026 0.325139 0.167561 Na\n0.491039 0.825125 0.667684 Na\n0.009393 0.674278 0.832471 Na\n0.509431 0.174275 0.332330 Na\n0.498898 0.835370 0.162588 Fe\n0.501307 0.164926 0.837380 Fe\n0.998805 0.335393 0.662441 Fe\n0.001311 0.664930 0.337519 Fe\n0.275043 0.753311 0.039406 O\n0.774816 0.253370 0.539188 O\n0.724495 0.246686 0.961262 O\n0.224655 0.746638 0.461459 O\n0.242948 0.372737 0.824766 O\n0.743058 0.872781 0.324882 O\n0.806378 0.553815 0.652587 O\n0.306359 0.053793 0.152622 O\n0.757031 0.627506 0.175055 O\n0.256895 0.127404 0.674891 O\n0.193653 0.446127 0.347134 O\n0.693603 0.946208 0.847105 O\n",
"nsites": 24,
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],
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"volume": 272.02906317260533,
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"formula_full": "Na8 Fe4 O12",
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},
{
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{
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{
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"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.572497 0.000000 0.000000\n-0.021042 8.769648 0.000000\n-0.230373 -0.059310 12.060763\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.065113 0.486555 0.346790 Li\n0.079935 0.913514 0.690467 Li\n0.179985 0.219354 0.177574 Li\n0.319639 0.721108 0.321719 Li\n0.419999 0.412835 0.809987 Li\n0.434110 0.988401 0.153737 Li\n0.565392 0.014060 0.846751 Li\n0.580035 0.586122 0.190912 Li\n0.680406 0.278767 0.678516 Li\n0.820685 0.779944 0.822723 Li\n0.920483 0.085537 0.309355 Li\n0.935155 0.513360 0.652882 Li\n0.753984 0.463485 0.890982 Mn\n0.752221 0.028501 0.106347 Mn\n0.243497 0.972957 0.895793 V\n0.244386 0.535110 0.108007 V\n0.254721 0.471281 0.605540 V\n0.255051 0.034121 0.391166 V\n0.745146 0.965839 0.609231 V\n0.744792 0.527799 0.395119 V\n0.039863 0.751009 0.490670 P\n0.114403 0.618155 0.846348 P\n0.114353 0.888665 0.146707 P\n0.386692 0.117205 0.652495 P\n0.385587 0.389636 0.353049 P\n0.457053 0.251491 0.009819 P\n0.542714 0.750316 0.989794 P\n0.616056 0.610353 0.648660 P\n0.613304 0.882395 0.348969 P\n0.884911 0.110861 0.852829 P\n0.883737 0.381243 0.149541 P\n0.959888 0.248975 0.509362 P\n0.052234 0.109881 0.897873 O\n0.050857 0.127943 0.445009 O\n0.055423 0.334526 0.600164 O\n0.055993 0.420001 0.187383 O\n0.098270 0.639762 0.581918 O\n0.126885 0.794850 0.830385 O\n0.139494 0.579012 0.968902 O\n0.127389 0.006084 0.246295 O\n0.173544 0.730374 0.187404 O\n0.184707 0.822434 0.433850 O\n0.231345 0.528792 0.774653 O\n0.236647 0.950348 0.062947 O\n0.265426 0.449821 0.439133 O\n0.270248 0.028485 0.723784 O\n0.311340 0.323133 0.066173 O\n0.327257 0.230970 0.312744 O\n0.361957 0.079138 0.529671 O\n0.371441 0.506571 0.254536 O\n0.378317 0.294077 0.669778 O\n0.399806 0.138766 0.917808 O\n0.445996 0.835077 0.900613 O\n0.441363 0.920719 0.310864 O\n0.448522 0.608016 0.605037 O\n0.451094 0.631875 0.056247 O\n0.546022 0.372788 0.945924 O\n0.553103 0.390126 0.397286 O\n0.558927 0.078249 0.689456 O\n0.551305 0.168882 0.101832 O\n0.601875 0.863516 0.083610 O\n0.623292 0.705420 0.330574 O\n0.630119 0.492505 0.748154 O\n0.636448 0.919808 0.471672 O\n0.672716 0.769326 0.688530 O\n0.687461 0.678567 0.934714 O\n0.730166 0.971999 0.279106 O\n0.735578 0.549395 0.562713 O\n0.762501 0.049807 0.935152 O\n0.768932 0.469331 0.223241 O\n0.814986 0.177757 0.565703 O\n0.829522 0.270322 0.811572 O\n0.874050 0.994562 0.752456 O\n0.861676 0.419445 0.026893 O\n0.875760 0.202890 0.166181 O\n0.901554 0.360441 0.417450 O\n0.943600 0.581832 0.807822 O\n0.944381 0.664989 0.399467 O\n0.948819 0.872214 0.554392 O\n0.948355 0.886220 0.101092 O\n",
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{
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}