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{
"id": "mp-758159",
"created_at": "2022-09-04T14:46:32.631430Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.108407 0.000000 0.000000\n0.000000 9.503995 0.000000\n0.000000 0.079459 14.296415\nFe O F\n12 12 12\ndirect\n0.000000 0.991512 0.994766 Fe\n0.000000 0.981515 0.668436 Fe\n0.000000 0.997600 0.331329 Fe\n0.500000 0.768483 0.835599 Fe\n0.500000 0.752394 0.514421 Fe\n0.500000 0.743205 0.145693 Fe\n0.000000 0.502052 0.657489 Fe\n0.000000 0.487869 0.003805 Fe\n0.000000 0.483746 0.335063 Fe\n0.500000 0.251703 0.850092 Fe\n0.500000 0.273282 0.505023 Fe\n0.500000 0.272677 0.167830 Fe\n0.500000 0.902808 0.730220 O\n0.500000 0.906774 0.062801 O\n0.000000 0.843241 0.898052 O\n0.000000 0.852465 0.560964 O\n0.000000 0.651424 0.094002 O\n0.500000 0.597207 0.603473 O\n0.500000 0.401444 0.063399 O\n0.500000 0.405512 0.399742 O\n0.000000 0.347514 0.898840 O\n0.000000 0.343274 0.570442 O\n0.000000 0.351288 0.232369 O\n0.500000 0.095521 0.939736 O\n0.500000 0.894438 0.395765 F\n0.000000 0.841712 0.227369 F\n0.000000 0.646450 0.769519 F\n0.000000 0.655098 0.432845 F\n0.500000 0.594637 0.928520 F\n0.500000 0.603800 0.268082 F\n0.500000 0.401233 0.735536 F\n0.000000 0.154471 0.767852 F\n0.000000 0.153962 0.106888 F\n0.000000 0.152385 0.437398 F\n0.500000 0.099717 0.601514 F\n0.500000 0.097589 0.265129 F\n",
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{
"id": "mp-1205011",
"created_at": "2022-09-04T14:46:32.866327Z",
"structure_string": "Sr8 H48 Cl16 O88\n1.0\n13.723215 0.000000 0.000000\n0.000000 9.325179 0.000000\n0.000000 7.725294 14.949036\nSr H Cl O\n8 48 16 88\ndirect\n0.239380 0.016902 0.661023 Sr\n0.260620 0.016902 0.161023 Sr\n0.760620 0.983098 0.338977 Sr\n0.739380 0.983098 0.838977 Sr\n0.261800 0.508420 0.664688 Sr\n0.238200 0.508420 0.164688 Sr\n0.738200 0.491580 0.335312 Sr\n0.761800 0.491580 0.835312 Sr\n0.051915 0.498486 0.590987 H\n0.448085 0.498486 0.090987 H\n0.948085 0.501514 0.409013 H\n0.551915 0.501514 0.909013 H\n0.119573 0.480943 0.520939 H\n0.380427 0.480943 0.020939 H\n0.880427 0.519057 0.479061 H\n0.619573 0.519057 0.979061 H\n0.444552 0.936524 0.602614 H\n0.055448 0.936524 0.102614 H\n0.555448 0.063476 0.397386 H\n0.944552 0.063476 0.897386 H\n0.386269 0.040509 0.514518 H\n0.113731 0.040509 0.014518 H\n0.613731 0.959491 0.485482 H\n0.886269 0.959491 0.985482 H\n0.121972 0.208122 0.731474 H\n0.378028 0.208122 0.231474 H\n0.878028 0.791878 0.268526 H\n0.621972 0.791878 0.768526 H\n0.208644 0.145192 0.799700 H\n0.291356 0.145192 0.299700 H\n0.791356 0.854808 0.200300 H\n0.708644 0.854808 0.700300 H\n0.098226 0.822877 0.593684 H\n0.401774 0.822877 0.093684 H\n0.901774 0.177123 0.406316 H\n0.598226 0.177123 0.906316 H\n0.183997 0.872944 0.525190 H\n0.316003 0.872944 0.025190 H\n0.816003 0.127056 0.474810 H\n0.683997 0.127056 0.974810 H\n0.264417 0.658348 0.798303 H\n0.235583 0.658348 0.298303 H\n0.735583 0.341652 0.201697 H\n0.764417 0.341652 0.701697 H\n0.366606 0.702296 0.752989 H\n0.133394 0.702296 0.252989 H\n0.633394 0.297704 0.247011 H\n0.866606 0.297704 0.747011 H\n0.350362 0.366809 0.534043 H\n0.149638 0.366809 0.034043 H\n0.649638 0.633191 0.465957 H\n0.850362 0.633191 0.965957 H\n0.411071 0.269737 0.619133 H\n0.088929 0.269737 0.119133 H\n0.588929 0.730263 0.380867 H\n0.911071 0.730263 0.880867 H\n0.053026 0.413567 0.845813 Cl\n0.446974 0.413567 0.345813 Cl\n0.946974 0.586433 0.154187 Cl\n0.553026 0.586433 0.654187 Cl\n0.131937 0.287198 0.417447 Cl\n0.368063 0.287198 0.917447 Cl\n0.868063 0.712802 0.582553 Cl\n0.631937 0.712802 0.082553 Cl\n0.460384 0.903620 0.821063 Cl\n0.039616 0.903620 0.321063 Cl\n0.539616 0.096380 0.178937 Cl\n0.960384 0.096380 0.678937 Cl\n0.338386 0.817299 0.418170 Cl\n0.161614 0.817299 0.918170 Cl\n0.661614 0.182701 0.581830 Cl\n0.838386 0.182701 0.081830 Cl\n0.119054 0.476720 0.580081 O\n0.380946 0.476720 0.080081 O\n0.880946 0.523280 0.419919 O\n0.619054 0.523280 0.919919 O\n0.186322 0.817056 0.833451 O\n0.313678 0.817056 0.333451 O\n0.813678 0.182944 0.166549 O\n0.686322 0.182944 0.666549 O\n0.379711 0.977031 0.579249 O\n0.120289 0.977031 0.079249 O\n0.620289 0.022969 0.420751 O\n0.879711 0.022969 0.920751 O\n0.186924 0.318476 0.336757 O\n0.313076 0.318476 0.836757 O\n0.813076 0.681524 0.663243 O\n0.686924 0.681524 0.163243 O\n0.389945 0.025401 0.764036 O\n0.110055 0.025401 0.264036 O\n0.610055 0.974599 0.235964 O\n0.889945 0.974599 0.735964 O\n0.193819 0.200561 0.735330 O\n0.306181 0.200561 0.235330 O\n0.806181 0.799439 0.264670 O\n0.693819 0.799439 0.764670 O\n0.169389 0.827077 0.589494 O\n0.330611 0.827077 0.089494 O\n0.830611 0.172923 0.410506 O\n0.669389 0.172923 0.910506 O\n0.296768 0.701782 0.740034 O\n0.203232 0.701782 0.240034 O\n0.703232 0.298218 0.259966 O\n0.796768 0.298218 0.759966 O\n0.344438 0.306053 0.599357 O\n0.155562 0.306053 0.099357 O\n0.655562 0.693947 0.400643 O\n0.844438 0.693947 0.900643 O\n0.199360 0.219888 0.493681 O\n0.300640 0.219888 0.993681 O\n0.800640 0.780112 0.506319 O\n0.699360 0.780112 0.006319 O\n0.104681 0.499258 0.760085 O\n0.395319 0.499258 0.260085 O\n0.895319 0.500742 0.239915 O\n0.604681 0.500742 0.739915 O\n0.304416 0.665480 0.491762 O\n0.195584 0.665480 0.991762 O\n0.695584 0.334520 0.508238 O\n0.804416 0.334520 0.008238 O\n0.949083 0.450612 0.828225 O\n0.550917 0.450612 0.328225 O\n0.050917 0.549388 0.171775 O\n0.449083 0.549388 0.671775 O\n0.287615 0.952049 0.422685 O\n0.212385 0.952049 0.922685 O\n0.712385 0.047951 0.577315 O\n0.787615 0.047951 0.077315 O\n0.418996 0.802074 0.907689 O\n0.081004 0.802074 0.407689 O\n0.581004 0.197926 0.092311 O\n0.918996 0.197926 0.592311 O\n0.093585 0.440494 0.409641 O\n0.406415 0.440494 0.909641 O\n0.906415 0.559506 0.590359 O\n0.593585 0.559506 0.090359 O\n0.547622 0.985248 0.829789 O\n0.952378 0.985248 0.329789 O\n0.452378 0.014752 0.170211 O\n0.047622 0.014752 0.670211 O\n0.487875 0.804931 0.776133 O\n0.012125 0.804931 0.276133 O\n0.512125 0.195069 0.223867 O\n0.987875 0.195069 0.723867 O\n0.067629 0.240311 0.881409 O\n0.432371 0.240311 0.381409 O\n0.932371 0.759689 0.118591 O\n0.567629 0.759689 0.618591 O\n0.053591 0.174762 0.430546 O\n0.446409 0.174762 0.930546 O\n0.946409 0.825238 0.569454 O\n0.553591 0.825238 0.069454 O\n0.442580 0.833762 0.423856 O\n0.057420 0.833762 0.923856 O\n0.557420 0.166238 0.576144 O\n0.942580 0.166238 0.076144 O\n0.088290 0.469729 0.907894 O\n0.411710 0.469729 0.407894 O\n0.911710 0.530271 0.092106 O\n0.588290 0.530271 0.592106 O\n",
"nsites": 160,
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"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 2.364914624906901,
"density_atomic": 0.08363609562154714,
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"formula_full": "Sr8 H48 Cl16 O88",
"formula_reduced": "SrH6Cl2O11",
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"energy": -828.98463621,
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"updated_at": "2021-11-28T01:37:30.335000Z",
"spacegroup": 14
},
{
"id": "mp-726700",
"created_at": "2022-09-04T14:46:32.918453Z",
"structure_string": "K12 Te4 S16\n1.0\n-6.505398 6.505398 6.505398\n6.505398 -6.505398 6.505398\n6.505398 6.505398 -6.505398\nK Te S\n12 4 16\ndirect\n0.250000 0.500000 0.750000 K\n0.500000 0.250000 0.750000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.750000 0.250000 K\n0.750000 0.500000 0.250000 K\n0.000000 0.250763 0.250763 K\n0.749237 0.749237 0.000000 K\n0.749237 0.000000 0.749237 K\n0.250763 0.250763 0.000000 K\n0.250763 0.000000 0.250763 K\n0.000000 0.749237 0.749237 K\n0.452751 0.000000 0.000000 Te\n0.547249 0.547249 0.547249 Te\n0.000000 0.000000 0.452751 Te\n0.000000 0.452751 0.000000 Te\n0.000000 0.000000 0.000000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.499690 0.202716 0.202716 S\n0.296974 0.797284 0.000000 S\n0.296974 0.000000 0.797284 S\n0.500310 0.703026 0.703026 S\n0.703026 0.703026 0.500310 S\n0.703026 0.500310 0.703026 S\n0.000000 0.797284 0.296974 S\n0.202716 0.202716 0.499690 S\n0.797284 0.000000 0.296974 S\n0.000000 0.296974 0.797284 S\n0.797284 0.296974 0.000000 S\n0.202716 0.499690 0.202716 S\n",
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"volume": 1101.2390594246683,
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"formula_full": "K12 Te4 S16",
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"spacegroup": 217
},
{
"id": "mp-28945",
"created_at": "2022-09-04T14:46:32.923546Z",
"structure_string": "Si2 Ni1 P3\n1.0\n-1.758608 2.663771 5.577036\n1.758608 -2.663771 5.577036\n1.758608 2.663771 -5.577036\nSi Ni P\n2 1 3\ndirect\n0.592368 0.834793 0.757574 Si\n0.922781 0.165207 0.757574 Si\n0.247648 0.500000 0.747648 Ni\n0.003820 0.000000 0.003820 P\n0.326296 0.337905 0.988392 P\n0.650487 0.662095 0.988392 P\n",
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"spacegroup": 44
},
{
"id": "mp-1173187",
"created_at": "2022-09-04T14:46:33.251358Z",
"structure_string": "Sr1 Ho31 Al2 Si14 N13 O59\n1.0\n9.382021 0.000000 0.000000\n-0.340489 9.961844 0.000000\n-1.473380 -2.711010 18.125655\nSr Ho Al Si N O\n1 31 2 14 13 59\ndirect\n0.150918 0.895742 0.029578 Sr\n0.274924 0.552587 0.740371 Ho\n0.976035 0.645170 0.849843 Ho\n0.363528 0.659623 0.936393 Ho\n0.188028 0.277379 0.503803 Ho\n0.532123 0.378093 0.547709 Ho\n0.091811 0.269598 0.702037 Ho\n0.453573 0.346814 0.827083 Ho\n0.048972 0.340439 0.899689 Ho\n0.315222 0.003371 0.246122 Ho\n0.021141 0.160167 0.346651 Ho\n0.427378 0.017560 0.460165 Ho\n0.809780 0.070244 0.590131 Ho\n0.417848 0.059801 0.645594 Ho\n0.805919 0.095733 0.791631 Ho\n0.570590 0.017153 0.111560 Ho\n0.475984 0.061086 0.926418 Ho\n0.914652 0.890987 0.177892 Ho\n0.599635 0.819811 0.301207 Ho\n0.101522 0.835167 0.347637 Ho\n0.603551 0.779995 0.565004 Ho\n0.950450 0.799418 0.668569 Ho\n0.555985 0.818354 0.756851 Ho\n0.044607 0.552608 0.067902 Ho\n0.431702 0.662407 0.121789 Ho\n0.847104 0.576751 0.250309 Ho\n0.443359 0.605705 0.414115 Ho\n0.915242 0.652112 0.489689 Ho\n0.679125 0.402449 0.048239 Ho\n0.167816 0.335536 0.200706 Ho\n0.527938 0.383878 0.245382 Ho\n0.863388 0.145197 0.003225 Ho\n0.876421 0.346962 0.547207 Al\n0.248351 0.623575 0.262938 Al\n0.216553 0.855467 0.828580 Si\n0.734710 0.713666 0.028108 Si\n0.286054 0.616654 0.587985 Si\n0.732591 0.369375 0.733870 Si\n0.268986 0.347789 0.356769 Si\n0.294645 0.186284 0.075504 Si\n0.665512 0.141358 0.316863 Si\n0.209858 0.067166 0.788790 Si\n0.770352 0.864802 0.897240 Si\n0.183589 0.810483 0.502105 Si\n0.745093 0.557598 0.669007 Si\n0.771728 0.421723 0.411057 Si\n0.330254 0.375698 0.983754 Si\n0.830705 0.204214 0.184858 Si\n0.815118 0.752121 0.951996 N\n0.619388 0.424552 0.666887 N\n0.925575 0.377475 0.455822 N\n0.668455 0.159747 0.224372 N\n0.692089 0.009086 0.903980 N\n0.371240 0.698946 0.671582 N\n0.395289 0.850624 0.853109 N\n0.714056 0.719849 0.668882 N\n0.136334 0.697495 0.558924 N\n0.400357 0.291251 0.144028 N\n0.326730 0.480891 0.307853 N\n0.807869 0.373980 0.163043 N\n0.204028 0.272522 0.014522 N\n0.377046 0.057923 0.033173 O\n0.138647 0.810744 0.900923 O\n0.117864 0.739405 0.762874 O\n0.818928 0.526703 0.754258 O\n0.242430 0.459389 0.597438 O\n0.053086 0.563396 0.948900 O\n0.438680 0.565535 0.827580 O\n0.082447 0.460600 0.788944 O\n0.423514 0.611336 0.534076 O\n0.868286 0.514374 0.605143 O\n0.374502 0.373662 0.436911 O\n0.320217 0.332007 0.724663 O\n0.007387 0.229581 0.576563 O\n0.389894 0.198991 0.547123 O\n0.686341 0.314827 0.808879 O\n0.320750 0.528663 0.028985 O\n0.839003 0.251403 0.700989 O\n0.277594 0.407230 0.900488 O\n0.312172 0.223590 0.287303 O\n0.658311 0.308788 0.355515 O\n0.198342 0.116333 0.134895 O\n0.200676 0.080698 0.417032 O\n0.522459 0.050608 0.336715 O\n0.084060 0.980573 0.267696 O\n0.713777 0.247986 0.538905 O\n0.083634 0.178591 0.800167 O\n0.584196 0.995103 0.562379 O\n0.217696 0.055091 0.698074 O\n0.488854 0.315424 0.965096 O\n0.934068 0.145508 0.898690 O\n0.721467 0.857409 0.086434 O\n0.591408 0.026378 0.731763 O\n0.486153 0.884537 0.192412 O\n0.358242 0.140616 0.835347 O\n0.058113 0.774975 0.117684 O\n0.368289 0.794053 0.043480 O\n0.805096 0.076930 0.353568 O\n0.288005 0.939940 0.538927 O\n0.822418 0.797142 0.263699 O\n0.317478 0.796846 0.291964 O\n0.903117 0.999881 0.689889 O\n0.431012 0.826676 0.650675 O\n0.834735 0.826801 0.557243 O\n0.819956 0.821987 0.814122 O\n0.816059 0.610987 0.080061 O\n0.069600 0.637503 0.286502 O\n0.580346 0.623762 0.008053 O\n0.240477 0.555103 0.168160 O\n0.563529 0.799207 0.421303 O\n0.025619 0.834698 0.457274 O\n0.585918 0.605291 0.249088 O\n0.263770 0.743127 0.428835 O\n0.666784 0.510566 0.470655 O\n0.959424 0.435121 0.163347 O\n0.498967 0.400618 0.126363 O\n0.885920 0.358428 0.002971 O\n0.818680 0.545103 0.364558 O\n0.974298 0.244363 0.248022 O\n0.658487 0.165601 0.044298 O\n",
"nsites": 120,
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"elements": [
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"Al",
"Si",
"N",
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],
"chemical_system": "Al-Ho-N-O-Si-Sr",
"density": 6.639622598953709,
"density_atomic": 0.07083557104993282,
"volume": 1694.0641293822646,
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