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{
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{
"id": "mp-1044413",
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"structure_string": "Zn4 Fe4 Bi4 O20\n1.0\n10.499317 0.000000 0.000000\n0.000000 5.349085 0.000000\n0.000000 2.761627 8.066957\nZn Fe Bi O\n4 4 4 20\ndirect\n0.099469 0.527747 0.837274 Zn\n0.900531 0.472253 0.162726 Zn\n0.599469 0.472253 0.662726 Zn\n0.400531 0.527747 0.337274 Zn\n0.387558 0.134837 0.058468 Fe\n0.612442 0.865163 0.941532 Fe\n0.887558 0.865163 0.441532 Fe\n0.112442 0.134837 0.558468 Fe\n0.896704 0.036015 0.842687 Bi\n0.103296 0.963985 0.157313 Bi\n0.603296 0.036015 0.342687 Bi\n0.396704 0.963985 0.657313 Bi\n0.953321 0.869087 0.653877 O\n0.028567 0.324378 0.690486 O\n0.790826 0.182475 0.304498 O\n0.456473 0.761890 0.483846 O\n0.719043 0.716294 0.496770 O\n0.780957 0.716294 0.996770 O\n0.471433 0.324378 0.190486 O\n0.528567 0.675622 0.809514 O\n0.543527 0.238110 0.516154 O\n0.453321 0.130913 0.846123 O\n0.280957 0.283706 0.503230 O\n0.046679 0.130913 0.346123 O\n0.546679 0.869087 0.153877 O\n0.219043 0.283706 0.003230 O\n0.956473 0.238110 0.016154 O\n0.043527 0.761890 0.983846 O\n0.209174 0.817525 0.695502 O\n0.971433 0.675622 0.309514 O\n0.290826 0.817525 0.195502 O\n0.709174 0.182475 0.804498 O\n",
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"spacegroup": 14
},
{
"id": "mp-752714",
"created_at": "2022-09-04T14:48:06.330051Z",
"structure_string": "P8 W2 O26\n1.0\n5.212838 0.000000 0.000000\n1.206174 7.901575 0.000000\n0.829532 2.691994 13.667629\nP W O\n8 2 26\ndirect\n0.119121 0.795011 0.127369 P\n0.338348 0.574877 0.315344 P\n0.303843 0.647621 0.803067 P\n0.679681 0.349131 0.203206 P\n0.638801 0.430105 0.677729 P\n0.990193 0.103522 0.351738 P\n0.872491 0.207992 0.863128 P\n0.995533 0.880123 0.651219 P\n0.433627 0.048750 0.754137 W\n0.555129 0.947482 0.240866 W\n0.170560 0.019664 0.669899 O\n0.270600 0.013431 0.330097 O\n0.160718 0.124534 0.843029 O\n0.153178 0.757475 0.029440 O\n0.032211 0.739378 0.754369 O\n0.167553 0.633798 0.217878 O\n0.064036 0.807873 0.563826 O\n0.191302 0.559101 0.407610 O\n0.302976 0.924099 0.150786 O\n0.285133 0.506265 0.885313 O\n0.553266 0.190566 0.183958 O\n0.504439 0.397921 0.296778 O\n0.450541 0.286189 0.691902 O\n0.468697 0.596208 0.708429 O\n0.542948 0.708438 0.298857 O\n0.430787 0.809213 0.817965 O\n0.705656 0.492557 0.122756 O\n0.698799 0.073457 0.838610 O\n0.765538 0.468046 0.582073 O\n0.947398 0.255816 0.253692 O\n0.818178 0.252092 0.959047 O\n0.940265 0.164213 0.443570 O\n0.832243 0.362376 0.768244 O\n0.708618 0.968171 0.664605 O\n0.838210 0.883457 0.153924 O\n0.805184 0.972490 0.331420 O\n",
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"elements": [
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],
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"formula_full": "P8 W2 O26",
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"energy": -283.14500227,
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"updated_at": "2021-11-28T01:38:28.776000Z",
"spacegroup": 1
},
{
"id": "mp-685942",
"created_at": "2022-09-04T14:48:06.331133Z",
"structure_string": "Ti4 Mo30 Se40\n1.0\n8.911907 0.000000 0.000000\n-0.625500 12.174762 0.000000\n-3.563574 -3.084695 14.526482\nTi Mo Se\n4 30 40\ndirect\n0.055325 0.379347 0.687999 Ti\n0.944675 0.620653 0.312001 Ti\n0.345988 0.218508 0.110162 Ti\n0.654012 0.781492 0.889838 Ti\n0.574681 0.503265 0.618696 Mo\n0.677979 0.295077 0.608666 Mo\n0.396470 0.338857 0.645385 Mo\n0.208690 0.056723 0.551374 Mo\n0.934819 0.108428 0.593743 Mo\n0.976300 0.102725 0.416029 Mo\n0.023700 0.897275 0.583971 Mo\n0.065181 0.891572 0.406257 Mo\n0.791310 0.943277 0.448626 Mo\n0.603530 0.661143 0.354615 Mo\n0.322021 0.704923 0.391334 Mo\n0.381544 0.703660 0.221272 Mo\n0.425319 0.496735 0.381304 Mo\n0.469171 0.493844 0.208007 Mo\n0.190413 0.537918 0.243522 Mo\n0.004987 0.261202 0.153967 Mo\n0.723073 0.303360 0.190090 Mo\n0.779712 0.302723 0.018875 Mo\n0.824504 0.095601 0.178694 Mo\n0.870497 0.096546 0.008447 Mo\n0.591554 0.137112 0.042557 Mo\n0.408446 0.862888 0.957443 Mo\n0.129503 0.903454 0.991553 Mo\n0.175496 0.904399 0.821306 Mo\n0.220288 0.697277 0.981125 Mo\n0.276927 0.696640 0.809910 Mo\n0.995013 0.738798 0.846033 Mo\n0.809587 0.462082 0.756478 Mo\n0.530829 0.506156 0.791993 Mo\n0.618456 0.296340 0.778728 Mo\n0.045653 0.738375 0.687328 Se\n0.849008 0.465125 0.589652 Se\n0.307528 0.541909 0.657558 Se\n0.446870 0.336058 0.485394 Se\n0.500839 0.139909 0.636317 Se\n0.108966 0.258713 0.551405 Se\n0.240216 0.055925 0.388675 Se\n0.281442 0.852783 0.541187 Se\n0.718558 0.147217 0.458813 Se\n0.759784 0.944075 0.611325 Se\n0.838062 0.939349 0.285099 Se\n0.891034 0.741287 0.448595 Se\n0.499161 0.860091 0.363683 Se\n0.553130 0.663942 0.514606 Se\n0.653340 0.655760 0.193762 Se\n0.692472 0.458091 0.342442 Se\n0.110259 0.749595 0.251909 Se\n0.150992 0.534875 0.410348 Se\n0.241661 0.537645 0.084776 Se\n0.293162 0.340121 0.246914 Se\n0.901709 0.460835 0.160743 Se\n0.954347 0.261625 0.312672 Se\n0.054760 0.257587 0.993129 Se\n0.093381 0.059142 0.142620 Se\n0.510512 0.348919 0.051664 Se\n0.551541 0.133980 0.209660 Se\n0.641639 0.138015 0.883471 Se\n0.697690 0.937582 0.039701 Se\n0.302310 0.062418 0.960299 Se\n0.358361 0.861985 0.116529 Se\n0.448459 0.866020 0.790340 Se\n0.489488 0.651081 0.948336 Se\n0.906619 0.940858 0.857380 Se\n0.945240 0.742413 0.006871 Se\n0.098291 0.539165 0.839257 Se\n0.706838 0.659879 0.753086 Se\n0.758339 0.462355 0.915224 Se\n0.889741 0.250405 0.748091 Se\n0.346660 0.344240 0.806238 Se\n0.161938 0.060651 0.714901 Se\n",
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"elements": [
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],
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"density": 6.561616846534086,
"density_atomic": 0.046950491556509384,
"volume": 1576.1283332025173,
"volume_molar": 12.826576592391543,
"formula_full": "Ti4 Mo30 Se40",
"formula_reduced": "Ti2(Mo3Se4)5",
"formula_anonymous": "A2B15C20",
"energy": -559.9878338,
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"spacegroup": 2
},
{
"id": "mp-21503",
"created_at": "2022-09-04T14:48:06.331182Z",
"structure_string": "Y3 Mg3 In3\n1.0\n3.775788 -6.539856 0.000000\n3.775788 6.539856 0.000000\n0.000000 0.000000 4.687191\nY Mg In\n3 3 3\ndirect\n0.566039 0.000000 0.000000 Y\n0.433961 0.433961 0.000000 Y\n0.000000 0.566039 0.000000 Y\n0.757908 0.757908 0.500000 Mg\n0.000000 0.242092 0.500000 Mg\n0.242092 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 In\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.000000 In\n",
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],
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"density": 4.907289899227445,
"density_atomic": 0.038879804726664934,
"volume": 231.48264409433958,
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"formula_full": "Y3 Mg3 In3",
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},
{
"id": "mp-1245132",
"created_at": "2022-09-04T14:48:06.332373Z",
"structure_string": "Ga50 N50\n1.0\n11.554746 -0.478189 -0.158166\n-0.477064 11.475572 0.222032\n-0.156152 0.206731 11.390147\nGa N\n50 50\ndirect\n0.116900 0.174651 0.401361 Ga\n0.093540 0.527076 0.295413 Ga\n0.863601 0.899154 0.072048 Ga\n0.976915 0.740408 0.928079 Ga\n0.234133 0.333016 0.197509 Ga\n0.523017 0.028648 0.824507 Ga\n0.543391 0.741863 0.724689 Ga\n0.929705 0.315982 0.330730 Ga\n0.262331 0.975034 0.375130 Ga\n0.584767 0.025073 0.288922 Ga\n0.145028 0.780682 0.454702 Ga\n0.405424 0.904073 0.160852 Ga\n0.472497 0.207269 0.138011 Ga\n0.707928 0.351355 0.199436 Ga\n0.991688 0.442638 0.541581 Ga\n0.634069 0.095597 0.007514 Ga\n0.293140 0.044960 0.619502 Ga\n0.311664 0.610723 0.839263 Ga\n0.867904 0.684812 0.576594 Ga\n0.191793 0.489586 0.034711 Ga\n0.732929 0.139587 0.394397 Ga\n0.532542 0.234016 0.601040 Ga\n0.892095 0.623734 0.351371 Ga\n0.882767 0.160464 0.935332 Ga\n0.405453 0.215165 0.404671 Ga\n0.216511 0.827431 0.938312 Ga\n0.828842 0.635175 0.143245 Ga\n0.310748 0.650411 0.270001 Ga\n0.627907 0.769765 0.984531 Ga\n0.948915 0.168738 0.165046 Ga\n0.854527 0.462579 0.753707 Ga\n0.916606 0.168875 0.556533 Ga\n0.519764 0.969476 0.560437 Ga\n0.645036 0.578296 0.565034 Ga\n0.110016 0.792581 0.164102 Ga\n0.071553 0.611393 0.788965 Ga\n0.547015 0.434134 0.713816 Ga\n0.755925 0.932754 0.814869 Ga\n0.776118 0.684696 0.828574 Ga\n0.988739 0.910526 0.356921 Ga\n0.744956 0.396218 0.497859 Ga\n0.938939 0.405014 0.111279 Ga\n0.145694 0.049356 0.150439 Ga\n0.725088 0.057341 0.620572 Ga\n0.534915 0.574185 0.947192 Ga\n0.284575 0.822581 0.644628 Ga\n0.390727 0.697729 0.065707 Ga\n0.430358 0.748039 0.435731 Ga\n0.742751 0.244563 0.745850 Ga\n0.663696 0.416194 0.974701 Ga\n0.448527 0.496593 0.448684 N\n0.343300 0.057806 0.924293 N\n0.435742 0.983376 0.401239 N\n0.457605 0.081356 0.671322 N\n0.961272 0.762414 0.447465 N\n0.717013 0.698926 0.666600 N\n0.850020 0.346674 0.624516 N\n0.456244 0.806870 0.593061 N\n0.890343 0.124159 0.331484 N\n0.377768 0.341420 0.857828 N\n0.625091 0.265985 0.074301 N\n0.473261 0.583772 0.782825 N\n0.245134 0.568576 0.609660 N\n0.776836 0.566577 0.467430 N\n0.169914 0.238367 0.768167 N\n0.007066 0.902669 0.676617 N\n0.118340 0.192848 0.224811 N\n0.734450 0.863639 0.334431 N\n0.260871 0.127924 0.465551 N\n0.751088 0.772711 0.099274 N\n0.997639 0.656191 0.090198 N\n0.049267 0.552192 0.117407 N\n0.325752 0.120403 0.995818 N\n0.157163 0.697362 0.304320 N\n0.585097 0.504052 0.248800 N\n0.292948 0.775803 0.806988 N\n0.963350 0.572592 0.657205 N\n0.519742 0.044925 0.132304 N\n0.565739 0.598313 0.248245 N\n0.997223 0.452508 0.862887 N\n0.705134 0.804182 0.410216 N\n0.022762 0.288255 0.475694 N\n0.970192 0.065732 0.408202 N\n0.195951 0.498663 0.556048 N\n0.254549 0.945780 0.203476 N\n0.001931 0.921563 0.180896 N\n0.403303 0.348363 0.953599 N\n0.031463 0.407923 0.955600 N\n0.092845 0.056242 0.970107 N\n0.786277 0.469416 0.095510 N\n0.753718 0.312269 0.354996 N\n0.386025 0.418929 0.472262 N\n0.479836 0.887969 0.330549 N\n0.130879 0.314845 0.724167 N\n0.044142 0.995997 0.665398 N\n0.782387 0.014694 0.975410 N\n0.585163 0.867893 0.839665 N\n0.116317 0.986236 0.903702 N\n0.382375 0.273737 0.245181 N\n0.700189 0.398102 0.811165 N\n",
"nsites": 100,
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"elements": [
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],
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"density": 4.613256375217473,
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"volume": 1506.9229474390932,
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"formula_full": "Ga50 N50",
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"updated_at": "2021-11-28T01:38:22.890000Z",
"spacegroup": 1
},
{
"id": "mp-978088",
"created_at": "2022-09-04T14:48:06.338335Z",
"structure_string": "Pr2 Lu6\n1.0\n3.581029 -6.202524 0.000000\n3.581029 6.202524 0.000000\n0.000000 0.000000 5.625938\nPr Lu\n2 6\ndirect\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.163917 0.327834 0.250000 Lu\n0.672166 0.836083 0.250000 Lu\n0.163917 0.836083 0.250000 Lu\n0.836083 0.672166 0.750000 Lu\n0.327834 0.163917 0.750000 Lu\n0.836083 0.163917 0.750000 Lu\n",
"nsites": 8,
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},
{
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