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{
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{
"id": "mp-752488",
"created_at": "2022-09-04T14:45:15.365837Z",
"structure_string": "Li12 Fe4 O4 F12\n1.0\n4.202056 -4.202077 0.010453\n4.209635 4.209655 0.000088\n0.007682 -0.007507 8.633903\nLi Fe O F\n12 4 4 12\ndirect\n0.749999 0.249997 0.250000 Li\n0.250001 0.750003 0.750000 Li\n0.250000 0.750001 0.249999 Li\n0.750001 0.249999 0.750001 Li\n0.750001 0.750002 0.250000 Li\n0.249999 0.249997 0.750000 Li\n0.250000 0.249998 0.250000 Li\n0.750000 0.750003 0.750000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.499999 0.500001 0.500003 Fe\n0.000000 0.499996 0.999999 Fe\n0.999997 0.999995 0.999999 Fe\n0.499999 0.000003 0.500001 Fe\n0.719171 0.249998 0.501152 O\n0.219186 0.750007 0.001137 O\n0.280827 0.750003 0.498847 O\n0.780818 0.249996 0.998864 O\n0.777259 0.750011 0.505056 F\n0.277262 0.249987 0.005053 F\n0.222740 0.249987 0.494943 F\n0.722738 0.750012 0.994947 F\n0.997454 0.500871 0.259143 F\n0.497442 0.000891 0.759135 F\n0.002553 0.000891 0.740866 F\n0.502535 0.500880 0.240853 F\n0.997449 0.999111 0.259134 F\n0.497464 0.499120 0.759146 F\n0.002547 0.499127 0.740857 F\n0.502557 0.999109 0.240866 F\n",
"nsites": 32,
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"elements": [
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"volume": 305.4531475987975,
"volume_molar": 5.74838078257817,
"formula_full": "Li12 Fe4 O4 F12",
"formula_reduced": "Li3FeOF3",
"formula_anonymous": "ABC3D3",
"energy": -184.26482738,
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"updated_at": "2021-11-28T01:36:56.585000Z",
"spacegroup": 74
},
{
"id": "mp-1030522",
"created_at": "2022-09-04T14:45:17.901616Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n1.643368 -2.846397 0.000000\n1.643368 2.846397 0.000000\n0.000000 0.000000 37.364978\nMo W Se S\n2 2 6 2\ndirect\n0.000000 0.000000 0.093908 Mo\n0.000000 0.000000 0.469652 Mo\n0.333333 0.666667 0.281788 W\n0.333333 0.666667 0.657537 W\n0.000000 0.000000 0.327209 Se\n0.333333 0.666667 0.048785 Se\n0.333333 0.666667 0.424545 Se\n0.333333 0.666667 0.139048 Se\n0.333333 0.666667 0.514804 Se\n0.000000 0.000000 0.236396 Se\n0.000000 0.000000 0.698792 S\n0.000000 0.000000 0.616284 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.213253154569104,
"density_atomic": 0.034328610132775376,
"volume": 349.5626520732033,
"volume_molar": 17.54262912686447,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
"energy": -88.72315642999999,
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"energy_uncorrected": -84.88515643,
"band_gap": 0.6558999999999999,
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"updated_at": "2021-11-28T01:36:59.240000Z",
"spacegroup": 156
},
{
"id": "mp-1245280",
"created_at": "2022-09-04T14:45:16.802620Z",
"structure_string": "Zn50 S50\n1.0\n13.914812 0.105078 -0.238380\n0.158710 13.519244 -0.087802\n-0.124309 -0.088309 12.457597\nZn S\n50 50\ndirect\n0.439148 0.926998 0.895360 Zn\n0.383654 0.272831 0.190732 Zn\n0.739653 0.201397 0.934944 Zn\n0.566194 0.280013 0.880522 Zn\n0.146889 0.149608 0.202897 Zn\n0.843025 0.290058 0.651587 Zn\n0.510522 0.913955 0.634423 Zn\n0.793329 0.184358 0.150359 Zn\n0.277666 0.105529 0.704073 Zn\n0.515227 0.717549 0.870768 Zn\n0.717941 0.440820 0.494093 Zn\n0.733921 0.926940 0.090495 Zn\n0.803719 0.619572 0.088983 Zn\n0.976224 0.051393 0.988751 Zn\n0.192847 0.655744 0.027635 Zn\n0.693438 0.449528 0.051698 Zn\n0.981103 0.114111 0.461614 Zn\n0.061499 0.772392 0.266202 Zn\n0.947998 0.024222 0.303693 Zn\n0.071739 0.941868 0.720233 Zn\n0.893642 0.287195 0.852723 Zn\n0.586644 0.298182 0.678364 Zn\n0.818570 0.470105 0.199393 Zn\n0.594300 0.165944 0.420555 Zn\n0.290706 0.082748 0.022326 Zn\n0.291298 0.708567 0.675053 Zn\n0.835195 0.808949 0.840135 Zn\n0.573516 0.791170 0.029560 Zn\n0.669704 0.038123 0.897020 Zn\n0.522426 0.138590 0.745848 Zn\n0.364433 0.868221 0.168110 Zn\n0.002814 0.388608 0.441813 Zn\n0.386904 0.752748 0.411913 Zn\n0.264715 0.310238 0.452804 Zn\n0.296145 0.032328 0.359952 Zn\n0.611056 0.771815 0.278823 Zn\n0.575976 0.383894 0.264192 Zn\n0.660820 0.712391 0.663947 Zn\n0.173878 0.218225 0.603321 Zn\n0.447212 0.502100 0.467141 Zn\n0.222838 0.493529 0.276425 Zn\n0.471776 0.535300 0.743092 Zn\n0.289400 0.365947 0.644279 Zn\n0.977953 0.596828 0.353657 Zn\n0.928766 0.134868 0.736540 Zn\n0.142905 0.773461 0.889993 Zn\n0.014497 0.622159 0.991684 Zn\n0.814105 0.511692 0.803788 Zn\n0.212550 0.411192 0.994686 Zn\n0.826799 0.894072 0.534420 Zn\n0.628296 0.008865 0.714545 S\n0.049043 0.021427 0.155711 S\n0.461006 0.158786 0.552465 S\n0.906915 0.210436 0.021817 S\n0.008478 0.262037 0.560219 S\n0.240029 0.246257 0.085827 S\n0.351949 0.397543 0.335365 S\n0.712449 0.763809 0.137375 S\n0.729425 0.328982 0.193086 S\n0.719602 0.379806 0.884547 S\n0.455566 0.406685 0.627486 S\n0.617302 0.600618 0.785732 S\n0.529588 0.221078 0.258245 S\n0.325439 0.581246 0.818165 S\n0.331445 0.628946 0.512025 S\n0.776013 0.036990 0.234453 S\n0.419974 0.813270 0.744902 S\n0.274644 0.534352 0.110666 S\n0.132654 0.782370 0.709306 S\n0.811026 0.773207 0.665066 S\n0.041672 0.449498 0.988700 S\n0.694518 0.270109 0.542780 S\n0.066477 0.078014 0.836118 S\n0.189709 0.165714 0.386278 S\n0.454625 0.741401 0.245558 S\n0.206911 0.931946 0.962170 S\n0.596458 0.511926 0.390042 S\n0.997979 0.755961 0.434900 S\n0.465760 0.350109 0.009044 S\n0.835070 0.463410 0.631415 S\n0.990529 0.419256 0.833359 S\n0.859952 0.648512 0.911901 S\n0.556758 0.772635 0.531486 S\n0.866182 0.471960 0.374443 S\n0.216641 0.808755 0.256092 S\n0.114956 0.506080 0.407893 S\n0.570097 0.971497 0.025098 S\n0.834326 0.948621 0.944000 S\n0.241794 0.453664 0.803942 S\n0.680430 0.786907 0.440910 S\n0.530585 0.467385 0.093221 S\n0.383662 0.088508 0.853101 S\n0.251869 0.871022 0.405749 S\n0.364270 0.034386 0.190125 S\n0.696448 0.026944 0.373674 S\n0.322370 0.831099 0.990290 S\n0.941310 0.003864 0.613280 S\n0.888428 0.848085 0.366497 S\n0.392586 0.023012 0.545564 S\n0.970965 0.661694 0.170064 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4544251592303397,
"density_atomic": 0.04268427388013132,
"volume": 2342.7832058435934,
"volume_molar": 14.108570235754172,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.46636342,
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"updated_at": "2021-11-28T01:36:57.592000Z",
"spacegroup": 1
},
{
"id": "mp-1028038",
"created_at": "2022-09-04T14:46:13.446940Z",
"structure_string": "Rb1 Y1 Mg14\n1.0\n6.736763 0.000000 0.000000\n-3.368382 5.834207 0.000000\n0.000000 0.000000 10.522765\nRb Y Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Rb\n0.166667 0.333333 0.125000 Y\n0.173090 0.836545 0.125000 Mg\n0.171316 0.835658 0.625000 Mg\n0.663455 0.326910 0.125000 Mg\n0.664342 0.328684 0.625000 Mg\n0.663455 0.836545 0.125000 Mg\n0.664342 0.835658 0.625000 Mg\n0.339932 0.160068 0.367325 Mg\n0.339932 0.160068 0.882675 Mg\n0.339932 0.679866 0.367325 Mg\n0.339932 0.679866 0.882675 Mg\n0.820134 0.160068 0.367325 Mg\n0.820134 0.160068 0.882675 Mg\n0.833333 0.666667 0.375711 Mg\n0.833333 0.666667 0.874289 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Y",
"Mg"
],
"chemical_system": "Mg-Rb-Y",
"density": 2.0662969816496055,
"density_atomic": 0.03868628331003725,
"volume": 413.58328148955997,
"volume_molar": 15.566604606955202,
"formula_full": "Rb1 Y1 Mg14",
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"formula_anonymous": "ABC14",
"energy": -27.98119728,
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"updated_at": "2021-11-28T01:37:25.534000Z",
"spacegroup": 187
},
{
"id": "mp-19134",
"created_at": "2022-09-04T14:46:06.442637Z",
"structure_string": "Ca4 Cr4 P8 O28\n1.0\n6.187920 -0.005719 0.189165\n2.389072 6.097246 0.877115\n-0.004967 0.107555 14.762461\nCa Cr P O\n4 4 8 28\ndirect\n0.296806 0.713245 0.317842 Ca\n0.296803 0.713253 0.817841 Ca\n0.703202 0.286744 0.182159 Ca\n0.703189 0.286753 0.682160 Ca\n0.267812 0.125202 0.585692 Cr\n0.732190 0.874797 0.914305 Cr\n0.267815 0.125209 0.085698 Cr\n0.732188 0.874801 0.414293 Cr\n0.164995 0.658280 0.058953 P\n0.165013 0.658282 0.558957 P\n0.835004 0.341722 0.441046 P\n0.834984 0.341723 0.941043 P\n0.235115 0.218941 0.310525 P\n0.235112 0.218918 0.810520 P\n0.764884 0.781059 0.189475 P\n0.764890 0.781083 0.689480 P\n0.075746 0.734993 0.458732 O\n0.075750 0.734993 0.958732 O\n0.924251 0.265009 0.041272 O\n0.924246 0.265013 0.541268 O\n0.253178 0.814649 0.098393 O\n0.253178 0.814638 0.598384 O\n0.746816 0.185347 0.401609 O\n0.746816 0.185356 0.901612 O\n0.336227 0.419438 0.072283 O\n0.336221 0.419452 0.572275 O\n0.663765 0.580566 0.427719 O\n0.663777 0.580549 0.927722 O\n0.638492 0.629072 0.226362 O\n0.638485 0.629059 0.726363 O\n0.361515 0.370932 0.273642 O\n0.361512 0.370932 0.773641 O\n0.098998 0.165255 0.238639 O\n0.099020 0.165258 0.738644 O\n0.900998 0.834740 0.261362 O\n0.900982 0.834744 0.761359 O\n0.061936 0.351287 0.383886 O\n0.061932 0.351288 0.883888 O\n0.938072 0.648708 0.116113 O\n0.938082 0.648702 0.616109 O\n0.603634 0.999994 0.135641 O\n0.603647 0.999984 0.635644 O\n0.396367 0.000005 0.364359 O\n0.396362 0.000015 0.864358 O\n",
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"formula_full": "Ca4 Cr4 P8 O28",
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{
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