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{
"id": "mp-735910",
"created_at": "2022-09-04T14:39:22.568500Z",
"structure_string": "K3 Li5 Al6 Si10 O30 F6\n1.0\n5.352626 0.000000 0.000000\n2.534470 4.827058 0.000000\n1.146739 0.173783 32.619550\nK Li Al Si O F\n3 5 6 10 30 6\ndirect\n0.639366 0.585514 0.292720 K\n0.500000 0.500000 0.000000 K\n0.360634 0.414486 0.707280 K\n0.500000 0.000000 0.500000 Li\n0.856278 0.826133 0.212379 Li\n0.219677 0.025914 0.195440 Li\n0.780323 0.974086 0.804560 Li\n0.143722 0.173867 0.787621 Li\n0.053884 0.714663 0.118788 Al\n0.161516 0.720578 0.511261 Al\n0.500807 0.534713 0.817029 Al\n0.838484 0.279422 0.488739 Al\n0.499193 0.465287 0.182971 Al\n0.946116 0.285337 0.881212 Al\n0.407641 0.890716 0.909643 Si\n0.702735 0.726942 0.742968 Si\n0.462199 0.742767 0.586559 Si\n0.192960 0.916213 0.413426 Si\n0.914019 0.897942 0.029673 Si\n0.297265 0.273058 0.257032 Si\n0.085981 0.102058 0.970327 Si\n0.807040 0.083787 0.586574 Si\n0.537801 0.257233 0.413441 Si\n0.592359 0.109284 0.090357 Si\n0.035919 0.578189 0.034733 O\n0.449266 0.733222 0.535532 O\n0.870282 0.089904 0.396800 O\n0.674273 0.846855 0.121090 O\n0.167980 0.733360 0.167811 O\n0.562398 0.068311 0.040072 O\n0.511644 0.805726 0.787841 O\n0.636883 0.411025 0.599648 O\n0.512991 0.870009 0.703131 O\n0.145178 0.946897 0.466466 O\n0.374434 0.079990 0.402059 O\n0.113157 0.610477 0.257596 O\n0.959235 0.011998 0.078815 O\n0.652225 0.601767 0.894531 O\n0.938324 0.834331 0.749545 O\n0.625566 0.920010 0.597941 O\n0.363117 0.588975 0.400352 O\n0.061676 0.165669 0.250455 O\n0.347775 0.398233 0.105469 O\n0.040765 0.988002 0.921185 O\n0.325727 0.153145 0.878910 O\n0.129718 0.910096 0.603200 O\n0.886843 0.389523 0.742404 O\n0.854822 0.053103 0.533534 O\n0.487009 0.129991 0.296869 O\n0.964081 0.421811 0.965267 O\n0.488356 0.194274 0.212159 O\n0.437602 0.931689 0.959928 O\n0.832020 0.266640 0.832189 O\n0.550734 0.266778 0.464468 O\n0.160088 0.419322 0.530368 F\n0.597861 0.665258 0.212852 F\n0.839912 0.580678 0.469632 F\n0.195000 0.698278 0.846587 F\n0.805000 0.301722 0.153413 F\n0.402139 0.334742 0.787148 F\n",
"nsites": 60,
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"elements": [
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"O",
"F"
],
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"density": 2.34207082992047,
"density_atomic": 0.07119079920130561,
"volume": 842.8055405072574,
"volume_molar": 8.459155997070978,
"formula_full": "K3 Li5 Al6 Si10 O30 F6",
"formula_reduced": "K3Li5Al6Si10(O5F)6",
"formula_anonymous": "A3B5C6D6E10F30",
"energy": -418.84028326,
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"updated_at": "2021-11-28T01:34:29.079000Z",
"spacegroup": 2
},
{
"id": "mp-1221133",
"created_at": "2022-09-04T14:39:19.074854Z",
"structure_string": "Na1 Ca3 Al1 Fe3 Si8 O24\n1.0\n8.982646 0.000000 0.000000\n0.000000 5.338919 0.000000\n0.000000 2.568489 9.472977\nNa Ca Al Fe Si O\n1 3 1 3 8 24\ndirect\n0.301450 0.000000 0.000000 Na\n0.796601 0.500000 0.500000 Ca\n0.201687 0.000000 0.500000 Ca\n0.699389 0.500000 0.000000 Ca\n0.101878 0.500000 0.000000 Al\n0.404301 0.500000 0.500000 Fe\n0.909809 0.000000 0.000000 Fe\n0.591869 0.000000 0.500000 Fe\n0.094045 0.691613 0.282230 Si\n0.587889 0.193520 0.791007 Si\n0.094045 0.308387 0.717770 Si\n0.587889 0.806480 0.208993 Si\n0.912452 0.800012 0.716094 Si\n0.401595 0.306759 0.205369 Si\n0.912452 0.199988 0.283906 Si\n0.401595 0.693241 0.794631 Si\n0.250095 0.716364 0.356400 O\n0.747180 0.205823 0.864636 O\n0.250095 0.283636 0.643600 O\n0.747180 0.794177 0.135364 O\n0.752456 0.786831 0.645225 O\n0.242434 0.308987 0.128689 O\n0.752456 0.213169 0.354775 O\n0.242434 0.691013 0.871311 O\n0.019079 0.396712 0.355001 O\n0.513690 0.897653 0.852827 O\n0.019079 0.603288 0.644999 O\n0.513690 0.102347 0.147173 O\n0.983948 0.099105 0.658729 O\n0.483765 0.596701 0.146862 O\n0.983948 0.900895 0.341271 O\n0.483765 0.403299 0.853138 O\n0.086928 0.749927 0.110831 O\n0.588405 0.282206 0.619519 O\n0.086928 0.250073 0.889169 O\n0.588405 0.717794 0.380481 O\n0.929090 0.701318 0.887454 O\n0.403459 0.216569 0.376890 O\n0.929090 0.298682 0.112546 O\n0.403459 0.783431 0.623110 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Al-Ca-Fe-Na-O-Si",
"density": 3.4592685311450055,
"density_atomic": 0.08804726939115792,
"volume": 454.3014255478656,
"volume_molar": 6.839667830294767,
"formula_full": "Na1 Ca3 Al1 Fe3 Si8 O24",
"formula_reduced": "NaCa3AlFe3(SiO3)8",
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"energy": -320.41215593000004,
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"updated_at": "2021-11-28T01:34:37.842000Z",
"spacegroup": 3
},
{
"id": "mp-1176351",
"created_at": "2022-09-04T14:39:26.147869Z",
"structure_string": "Na3 Li3 Fe2 P2 C2 O14\n1.0\n5.057374 0.000000 0.000000\n0.070527 6.785290 0.000000\n0.427685 0.124178 8.657767\nNa Li Fe P C O\n3 3 2 2 2 14\ndirect\n0.746978 0.995413 0.738893 Na\n0.747085 0.502719 0.739083 Na\n0.254472 0.499805 0.258478 Na\n0.241159 0.763043 0.908090 Li\n0.243651 0.022167 0.277679 Li\n0.753425 0.232811 0.095580 Li\n0.226674 0.248496 0.648962 Fe\n0.784634 0.757873 0.345667 Fe\n0.292203 0.754726 0.589676 P\n0.718678 0.247479 0.402731 P\n0.274738 0.238428 0.957733 C\n0.710881 0.753196 0.048682 C\n0.637624 0.746025 0.908524 O\n0.028598 0.244177 0.921757 O\n0.459181 0.248750 0.846550 O\n0.212036 0.930014 0.697644 O\n0.207214 0.566041 0.682137 O\n0.599606 0.751871 0.561135 O\n0.844136 0.250944 0.562519 O\n0.166248 0.772064 0.430351 O\n0.411593 0.224086 0.430447 O\n0.776007 0.437077 0.305261 O\n0.829816 0.074662 0.301585 O\n0.529554 0.767203 0.160644 O\n0.959184 0.747722 0.081274 O\n0.344627 0.223209 0.098919 O\n",
"nsites": 26,
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"elements": [
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"Fe",
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"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8585567223004666,
"density_atomic": 0.08751328145513518,
"volume": 297.09776125043646,
"volume_molar": 6.881402068196162,
"formula_full": "Na3 Li3 Fe2 P2 C2 O14",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -185.17418806,
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"updated_at": "2021-11-28T01:34:31.278000Z",
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},
{
"id": "mp-23809",
"created_at": "2022-09-04T14:39:32.214636Z",
"structure_string": "Rb2 Sc2 B2 P4 H2 O18\n1.0\n5.398225 0.000000 0.000000\n1.435769 8.397299 0.000000\n0.510699 0.327594 8.497866\nRb Sc B P H O\n2 2 2 4 2 18\ndirect\n0.721212 0.122251 0.326492 Rb\n0.278788 0.877749 0.673508 Rb\n0.279447 0.801377 0.191981 Sc\n0.720553 0.198623 0.808019 Sc\n0.115813 0.438690 0.275452 B\n0.884187 0.561310 0.724548 B\n0.211459 0.194961 0.062129 P\n0.788541 0.805039 0.937871 P\n0.191227 0.305300 0.582931 P\n0.808773 0.694700 0.417069 P\n0.415503 0.483106 0.133881 H\n0.584497 0.516894 0.866119 H\n0.460360 0.250004 0.001672 O\n0.564413 0.787349 0.355027 O\n0.284649 0.543995 0.201125 O\n0.715351 0.456005 0.798875 O\n0.435587 0.212651 0.644973 O\n0.539640 0.749996 0.998328 O\n0.972421 0.210274 0.604206 O\n0.027579 0.789726 0.395794 O\n0.952185 0.667967 0.839629 O\n0.047815 0.332033 0.160371 O\n0.952858 0.835909 0.068784 O\n0.047142 0.164091 0.931216 O\n0.878347 0.531355 0.335038 O\n0.121653 0.468645 0.664962 O\n0.730202 0.953439 0.825075 O\n0.269798 0.046561 0.174925 O\n0.747405 0.660043 0.596263 O\n0.252595 0.339957 0.403737 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.0018458956533096,
"density_atomic": 0.07787907359438821,
"volume": 385.21259454429014,
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"formula_full": "Rb2 Sc2 B2 P4 H2 O18",
"formula_reduced": "RbScBP2HO9",
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"energy": -231.69330803000005,
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},
{
"id": "mp-778070",
"created_at": "2022-09-04T14:39:15.959840Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n6.956336 0.000000 0.000000\n-3.422622 6.577497 0.000000\n-0.321251 -0.436866 8.033781\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.072818 0.822868 0.675921 Li\n0.428569 0.173313 0.825476 Li\n0.571431 0.826687 0.174524 Li\n0.927182 0.177132 0.324079 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.478426 0.766323 0.843855 P\n0.022603 0.232064 0.658473 P\n0.977397 0.767936 0.341527 P\n0.521574 0.233677 0.156145 P\n0.789143 0.660546 0.848019 H\n0.289874 0.669879 0.351801 H\n0.710126 0.330121 0.648199 H\n0.210857 0.339454 0.151981 H\n0.324184 0.656615 0.982202 O\n0.113953 0.120167 0.773709 O\n0.381786 0.875504 0.732753 O\n0.687784 0.927229 0.942597 O\n0.181969 0.925280 0.443696 O\n0.535669 0.618447 0.741325 O\n0.183292 0.342598 0.521029 O\n0.031808 0.618908 0.239284 O\n0.942005 0.724520 0.896048 O\n0.444232 0.737078 0.395091 O\n0.555768 0.262922 0.604909 O\n0.057995 0.275480 0.103952 O\n0.968192 0.381092 0.760716 O\n0.816708 0.657402 0.478971 O\n0.464331 0.381553 0.258675 O\n0.818031 0.074720 0.556304 O\n0.312216 0.072771 0.057403 O\n0.618214 0.124496 0.267247 O\n0.886047 0.879833 0.226291 O\n0.675816 0.343385 0.017798 O\n",
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],
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"formula_full": "Li4 Mn2 V2 P4 H4 O20",
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},
{
"id": "mp-1197279",
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"structure_string": "Hg8 H96 C96 S16 N16 O32\n1.0\n-15.842175 -0.000000 0.000000\n0.000000 15.842175 0.000000\n7.921087 -7.921087 -14.063797\nHg H C S N O\n8 96 96 16 16 32\ndirect\n0.000000 -0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.500000 -0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 -0.000000 0.000000 Hg\n0.788831 0.191264 0.624399 H\n0.335568 0.691264 0.624399 H\n0.933135 0.835568 0.124399 H\n0.691264 0.335568 0.124399 H\n0.211169 0.808736 0.375601 H\n0.664432 0.308736 0.375601 H\n0.066865 0.164432 0.875601 H\n0.308736 0.664432 0.875601 H\n0.288831 0.433135 0.624399 H\n0.835568 0.933135 0.624399 H\n0.433135 0.288831 0.124399 H\n0.191264 0.788831 0.124399 H\n0.711169 0.566865 0.375601 H\n0.164432 0.066865 0.375601 H\n0.566865 0.711169 0.875601 H\n0.808736 0.211169 0.875601 H\n0.706628 0.262164 0.590937 H\n0.384309 0.762164 0.590937 H\n0.828773 0.884309 0.090937 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}