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{
"id": "mp-1224118",
"created_at": "2022-09-04T14:48:15.453701Z",
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{
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"structure_string": "Pr32 Si32 N54 Cl6 O28\n1.0\n10.520406 0.000000 0.000000\n-0.038111 10.527638 0.000000\n-0.135809 -0.097212 20.988869\nPr Si N Cl O\n32 32 54 6 28\ndirect\n0.043076 0.816787 0.345278 Pr\n0.039292 0.822790 0.844964 Pr\n0.101415 0.103482 0.552136 Pr\n0.178005 0.188621 0.224506 Pr\n0.187294 0.198917 0.731689 Pr\n0.192315 0.440968 0.087459 Pr\n0.217148 0.470705 0.585182 Pr\n0.311126 0.540043 0.342008 Pr\n0.301498 0.530130 0.843907 Pr\n0.320995 0.784589 0.485164 Pr\n0.311423 0.817732 0.980181 Pr\n0.398427 0.903168 0.302337 Pr\n0.409229 0.893730 0.801390 Pr\n0.449325 0.176246 0.094214 Pr\n0.457675 0.180805 0.594184 Pr\n0.543188 0.683956 0.153791 Pr\n0.528349 0.678032 0.638491 Pr\n0.610569 0.392307 0.949659 Pr\n0.618340 0.396017 0.445538 Pr\n0.684718 0.309729 0.271961 Pr\n0.673601 0.303712 0.771953 Pr\n0.693435 0.048236 0.913243 Pr\n0.692838 0.052307 0.410724 Pr\n0.819837 0.958190 0.153796 Pr\n0.797068 0.962474 0.655919 Pr\n0.825229 0.688972 0.025449 Pr\n0.815357 0.697761 0.517288 Pr\n0.888136 0.605170 0.198808 Pr\n0.961452 0.468471 0.771248 Pr\n0.946016 0.320354 0.403149 Pr\n0.959234 0.301121 0.914109 Pr\n0.850870 0.645400 0.678295 Pr\n0.072565 0.571164 0.463370 Si\n0.075542 0.570783 0.964559 Si\n0.080030 0.741122 0.098495 Si\n0.074115 0.754614 0.593600 Si\n0.196501 0.075213 0.372896 Si\n0.200909 0.078767 0.869746 Si\n0.242583 0.302060 0.458379 Si\n0.249081 0.301102 0.958107 Si\n0.253924 0.696912 0.710803 Si\n0.262367 0.695637 0.211736 Si\n0.306287 0.917354 0.124398 Si\n0.302806 0.922269 0.623030 Si\n0.417988 0.254683 0.347323 Si\n0.420690 0.253039 0.846804 Si\n0.427994 0.427194 0.214088 Si\n0.428229 0.428254 0.713282 Si\n0.570513 0.926029 0.036556 Si\n0.570371 0.928163 0.534580 Si\n0.580036 0.754196 0.902223 Si\n0.580154 0.758560 0.400204 Si\n0.689860 0.418964 0.128658 Si\n0.693635 0.423448 0.627493 Si\n0.738216 0.199031 0.041600 Si\n0.746968 0.198050 0.539832 Si\n0.754736 0.807124 0.289287 Si\n0.749703 0.808077 0.785619 Si\n0.803372 0.579895 0.375438 Si\n0.807516 0.581652 0.876413 Si\n0.916185 0.248330 0.153383 Si\n0.925583 0.252323 0.652072 Si\n0.928625 0.070553 0.285555 Si\n0.929778 0.072032 0.784926 Si\n0.059612 0.623652 0.041732 N\n0.063104 0.634628 0.538514 N\n0.077770 0.048367 0.317510 N\n0.080416 0.047820 0.815467 N\n0.136136 0.421941 0.471700 N\n0.141891 0.423122 0.970437 N\n0.154307 0.168367 0.436960 N\n0.160899 0.178358 0.928918 N\n0.189793 0.849147 0.079299 N\n0.178369 0.873255 0.574293 N\n0.323748 0.127461 0.326396 N\n0.332735 0.122124 0.823416 N\n0.353566 0.821691 0.188216 N\n0.337542 0.830489 0.689126 N\n0.363019 0.574422 0.224479 N\n0.352471 0.571752 0.719165 N\n0.368268 0.347250 0.411274 N\n0.376243 0.346030 0.910884 N\n0.423829 0.943123 0.069599 N\n0.425362 0.944524 0.570172 N\n0.443747 0.363628 0.288435 N\n0.445425 0.364085 0.787918 N\n0.549599 0.867371 0.459447 N\n0.549144 0.863159 0.961485 N\n0.575248 0.454409 0.184045 N\n0.577391 0.447230 0.684041 N\n0.626841 0.850830 0.335475 N\n0.633384 0.849875 0.839999 N\n0.630171 0.075614 0.028539 N\n0.638723 0.074321 0.529400 N\n0.639370 0.325772 0.066547 N\n0.647613 0.312338 0.572005 N\n0.675397 0.625758 0.921240 N\n0.676092 0.636074 0.421750 N\n0.688671 0.773000 0.710923 N\n0.724208 0.569878 0.594541 N\n0.796311 0.429904 0.842100 N\n0.760549 0.428483 0.354482 N\n0.784811 0.242794 0.464187 N\n0.778893 0.242447 0.965523 N\n0.818744 0.374226 0.175714 N\n0.829709 0.378863 0.676790 N\n0.848544 0.681181 0.314801 N\n0.852054 0.680989 0.812846 N\n0.866193 0.922304 0.275280 N\n0.863913 0.925416 0.773174 N\n0.851443 0.156734 0.094940 N\n0.876788 0.159756 0.587724 N\n0.924001 0.562613 0.431457 N\n0.926431 0.561526 0.932693 N\n0.931226 0.775273 0.124302 N\n0.927265 0.805168 0.614142 N\n0.948198 0.139889 0.213238 N\n0.951120 0.148410 0.713738 N\n0.081366 0.431308 0.286214 Cl\n0.423184 0.584041 0.037126 Cl\n0.575724 0.068539 0.214100 Cl\n0.560405 0.076337 0.713077 Cl\n0.931242 0.932521 0.459594 Cl\n0.919217 0.915504 0.960454 Cl\n0.061139 0.309212 0.140657 O\n0.074691 0.299575 0.634553 O\n0.133882 0.381171 0.804698 O\n0.140458 0.649974 0.163770 O\n0.132029 0.664491 0.659626 O\n0.167201 0.660082 0.417096 O\n0.165062 0.666051 0.919494 O\n0.208124 0.736315 0.283275 O\n0.192574 0.719699 0.782725 O\n0.241045 0.926322 0.392672 O\n0.242696 0.928624 0.889745 O\n0.279360 0.060699 0.154980 O\n0.258909 0.071327 0.642433 O\n0.306556 0.279446 0.031596 O\n0.289685 0.265725 0.533635 O\n0.337961 0.335621 0.167074 O\n0.340702 0.333231 0.666325 O\n0.374445 0.617838 0.554551 O\n0.431513 0.711065 0.877980 O\n0.431570 0.710982 0.379092 O\n0.570063 0.210382 0.866458 O\n0.565775 0.209871 0.368181 O\n0.663473 0.832778 0.080886 O\n0.661228 0.834877 0.577624 O\n0.709135 0.758606 0.215849 O\n0.732522 0.567170 0.105611 O\n0.836065 0.158938 0.331903 O\n0.838412 0.158373 0.832520 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Pr",
"Si",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Pr-Si",
"density": 4.875165161308356,
"density_atomic": 0.06538695416953737,
"volume": 2324.622731407393,
"volume_molar": 9.210003488441442,
"formula_full": "Pr32 Si32 N54 Cl6 O28",
"formula_reduced": "Pr16Si16N27Cl3O14",
"formula_anonymous": "A3B14C16D16E27",
"energy": -1260.06146759,
"energy_per_atom": -8.28987807625,
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"band_gap": 2.2198,
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"updated_at": "2021-11-28T01:37:39.303000Z",
"spacegroup": 1
},
{
"id": "mp-777931",
"created_at": "2022-09-04T14:46:33.688856Z",
"structure_string": "Li16 Sn16 S24 O96\n1.0\n9.209099 0.000000 0.000000\n0.000000 9.364406 0.000000\n0.000000 0.000000 26.614500\nLi Sn S O\n16 16 24 96\ndirect\n0.044900 0.620878 0.289407 Li\n0.044900 0.879122 0.789407 Li\n0.127771 0.925617 0.012158 Li\n0.127771 0.574383 0.512158 Li\n0.372229 0.074383 0.512158 Li\n0.372229 0.425617 0.012158 Li\n0.455100 0.120878 0.289407 Li\n0.455100 0.379122 0.789407 Li\n0.544900 0.620878 0.210593 Li\n0.544900 0.879122 0.710593 Li\n0.627771 0.574383 0.987842 Li\n0.627771 0.925617 0.487842 Li\n0.872229 0.425617 0.487842 Li\n0.872229 0.074383 0.987842 Li\n0.955100 0.120878 0.210593 Li\n0.955100 0.379122 0.710593 Li\n0.000017 0.407531 0.070055 Sn\n0.000017 0.092469 0.570055 Sn\n0.997407 0.785894 0.173673 Sn\n0.997407 0.714106 0.673673 Sn\n0.502593 0.285894 0.173673 Sn\n0.502593 0.214106 0.673673 Sn\n0.499983 0.592469 0.570055 Sn\n0.499983 0.907531 0.070055 Sn\n0.500017 0.407531 0.429945 Sn\n0.500017 0.092469 0.929945 Sn\n0.497407 0.714106 0.826327 Sn\n0.497407 0.785894 0.326327 Sn\n0.002593 0.285894 0.326327 Sn\n0.002593 0.214106 0.826327 Sn\n0.999983 0.907531 0.429945 Sn\n0.999983 0.592469 0.929945 Sn\n0.147800 0.942660 0.293062 S\n0.147800 0.557340 0.793062 S\n0.154264 0.261052 0.456898 S\n0.154264 0.238948 0.956898 S\n0.175376 0.086964 0.113437 S\n0.175376 0.413036 0.613437 S\n0.324624 0.586964 0.113437 S\n0.324624 0.913036 0.613437 S\n0.345736 0.761052 0.456898 S\n0.345736 0.738948 0.956898 S\n0.352200 0.442660 0.293062 S\n0.352200 0.057340 0.793062 S\n0.647800 0.557340 0.706938 S\n0.647800 0.942660 0.206938 S\n0.654264 0.261052 0.043102 S\n0.654264 0.238948 0.543102 S\n0.675376 0.086964 0.386563 S\n0.675376 0.413036 0.886563 S\n0.824624 0.586964 0.386563 S\n0.824624 0.913036 0.886563 S\n0.845736 0.761052 0.043102 S\n0.845736 0.738948 0.543102 S\n0.852200 0.442660 0.206938 S\n0.852200 0.057340 0.706938 S\n0.083789 0.398541 0.470532 O\n0.083789 0.101459 0.970532 O\n0.072065 0.066035 0.269111 O\n0.072065 0.433965 0.769111 O\n0.081319 0.138956 0.483694 O\n0.081319 0.361044 0.983694 O\n0.098031 0.927048 0.345556 O\n0.098031 0.572952 0.845556 O\n0.082098 0.183550 0.082796 O\n0.082098 0.316450 0.582796 O\n0.115421 0.808142 0.264557 O\n0.115421 0.691858 0.764557 O\n0.085565 0.030254 0.156216 O\n0.085565 0.469746 0.656216 O\n0.146852 0.236819 0.401949 O\n0.146852 0.263181 0.901949 O\n0.191952 0.469245 0.292097 O\n0.191952 0.030755 0.792097 O\n0.196278 0.662445 0.133519 O\n0.196278 0.837555 0.633519 O\n0.190158 0.760297 0.473859 O\n0.190158 0.739703 0.973859 O\n0.277684 0.033549 0.580229 O\n0.277684 0.466451 0.080229 O\n0.222316 0.533549 0.580229 O\n0.222316 0.966451 0.080229 O\n0.309842 0.239703 0.973859 O\n0.309842 0.260297 0.473859 O\n0.303722 0.162445 0.133519 O\n0.303722 0.337555 0.633519 O\n0.308048 0.969245 0.292097 O\n0.308048 0.530755 0.792097 O\n0.353148 0.736819 0.401949 O\n0.353148 0.763181 0.901949 O\n0.414435 0.969746 0.656216 O\n0.414435 0.530254 0.156216 O\n0.384579 0.308142 0.264557 O\n0.384579 0.191858 0.764557 O\n0.417902 0.683550 0.082796 O\n0.417902 0.816450 0.582796 O\n0.401969 0.072952 0.845556 O\n0.401969 0.427048 0.345556 O\n0.418681 0.861044 0.983694 O\n0.418681 0.638956 0.483694 O\n0.427935 0.566035 0.269111 O\n0.427935 0.933965 0.769111 O\n0.416211 0.601459 0.970532 O\n0.416211 0.898541 0.470532 O\n0.583789 0.398541 0.029468 O\n0.583789 0.101459 0.529468 O\n0.572065 0.066035 0.230889 O\n0.572065 0.433965 0.730889 O\n0.581319 0.138956 0.016306 O\n0.581319 0.361044 0.516306 O\n0.598031 0.572952 0.654444 O\n0.598031 0.927048 0.154444 O\n0.582098 0.183550 0.417204 O\n0.582098 0.316450 0.917204 O\n0.615421 0.808142 0.235443 O\n0.615421 0.691858 0.735443 O\n0.585565 0.030254 0.343784 O\n0.585565 0.469746 0.843784 O\n0.646852 0.236819 0.098051 O\n0.646852 0.263181 0.598051 O\n0.691952 0.469245 0.207903 O\n0.691952 0.030755 0.707903 O\n0.696278 0.662445 0.366481 O\n0.696278 0.837555 0.866481 O\n0.690158 0.760297 0.026141 O\n0.690158 0.739703 0.526141 O\n0.777684 0.466451 0.419771 O\n0.777684 0.033549 0.919771 O\n0.722316 0.966451 0.419771 O\n0.722316 0.533549 0.919771 O\n0.809842 0.260297 0.026141 O\n0.809842 0.239703 0.526141 O\n0.803722 0.162445 0.366481 O\n0.803722 0.337555 0.866481 O\n0.808048 0.530755 0.707903 O\n0.808048 0.969245 0.207903 O\n0.853148 0.736819 0.098051 O\n0.853148 0.763181 0.598051 O\n0.914435 0.530254 0.343784 O\n0.914435 0.969746 0.843784 O\n0.884579 0.308142 0.235443 O\n0.884579 0.191858 0.735443 O\n0.917902 0.683550 0.417204 O\n0.917902 0.816450 0.917204 O\n0.901969 0.427048 0.154444 O\n0.901969 0.072952 0.654444 O\n0.918681 0.638956 0.016306 O\n0.918681 0.861044 0.516306 O\n0.927935 0.566035 0.230889 O\n0.927935 0.933965 0.730889 O\n0.916211 0.601459 0.529468 O\n0.916211 0.898541 0.029468 O\n",
"nsites": 152,
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"elements": [
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"S",
"O"
],
"chemical_system": "Li-O-S-Sn",
"density": 3.1225301074228615,
"density_atomic": 0.0662259047296165,
"volume": 2295.1743826011484,
"volume_molar": 9.093331053138296,
"formula_full": "Li16 Sn16 S24 O96",
"formula_reduced": "Li2Sn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -970.00585298,
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"updated_at": "2021-11-28T01:37:36.465000Z",
"spacegroup": 61
},
{
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"structure_string": "Rb16 Er7 Ti9 P24 O96\n1.0\n10.332758 -0.007111 -0.003800\n-0.007074 10.324044 0.004975\n-0.007601 0.009969 20.639447\nRb Er Ti P O\n16 7 9 24 96\ndirect\n0.043679 0.458084 0.269867 Rb\n0.041733 0.456509 0.771813 Rb\n0.179330 0.179815 0.090356 Rb\n0.182102 0.181610 0.588352 Rb\n0.320402 0.820667 0.342047 Rb\n0.321479 0.819005 0.839747 Rb\n0.458364 0.541863 0.021305 Rb\n0.460726 0.545905 0.521741 Rb\n0.542365 0.043260 0.228151 Rb\n0.543597 0.042079 0.729645 Rb\n0.679238 0.320722 0.910482 Rb\n0.680937 0.319169 0.410358 Rb\n0.821359 0.680839 0.160585 Rb\n0.819989 0.679010 0.657722 Rb\n0.957782 0.954257 0.478070 Rb\n0.958059 0.957861 0.979022 Rb\n0.105514 0.599970 0.447949 Er\n0.167805 0.835019 0.168808 Er\n0.333199 0.164119 0.915853 Er\n0.603894 0.903421 0.552623 Er\n0.667216 0.666388 0.832189 Er\n0.836854 0.331600 0.581296 Er\n0.833455 0.336227 0.084150 Er\n0.107073 0.605749 0.946503 Ti\n0.168087 0.836031 0.666742 Ti\n0.334551 0.165320 0.418482 Ti\n0.396157 0.393644 0.196061 Ti\n0.391729 0.393817 0.698479 Ti\n0.607013 0.894213 0.053188 Ti\n0.667445 0.663769 0.332940 Ti\n0.889246 0.105057 0.301323 Ti\n0.895491 0.106087 0.804420 Ti\n0.020485 0.279487 0.431232 P\n0.013658 0.295830 0.934677 P\n0.133201 0.514205 0.102379 P\n0.134624 0.521959 0.609719 P\n0.208891 0.134720 0.262369 P\n0.204694 0.122862 0.754659 P\n0.295174 0.867600 0.007584 P\n0.287886 0.879447 0.509284 P\n0.382651 0.476901 0.351221 P\n0.368919 0.485649 0.853707 P\n0.490566 0.703005 0.188384 P\n0.472393 0.705596 0.686853 P\n0.513582 0.204135 0.065637 P\n0.505206 0.215492 0.563747 P\n0.627360 0.983228 0.391510 P\n0.632936 0.986539 0.897981 P\n0.705356 0.377456 0.245182 P\n0.705169 0.366271 0.741970 P\n0.785662 0.627901 0.488013 P\n0.795545 0.632660 0.992838 P\n0.869261 0.014610 0.146067 P\n0.884971 0.013699 0.651174 P\n0.970987 0.794060 0.312918 P\n0.991062 0.796862 0.811716 P\n0.017585 0.425103 0.116257 O\n0.007052 0.446718 0.619854 O\n0.010450 0.420795 0.408778 O\n0.015341 0.443976 0.917470 O\n0.036958 0.722787 0.368462 O\n0.051402 0.717278 0.868868 O\n0.061428 0.166821 0.261064 O\n0.059272 0.163588 0.757077 O\n0.046515 0.767498 0.250471 O\n0.081102 0.780088 0.751515 O\n0.105287 0.650628 0.127010 O\n0.114920 0.666372 0.630311 O\n0.165542 0.240636 0.440898 O\n0.149592 0.245762 0.949386 O\n0.165610 0.515131 0.028149 O\n0.181714 0.512031 0.539142 O\n0.197665 0.782191 0.476122 O\n0.218736 0.749649 0.977776 O\n0.236505 0.010969 0.223683 O\n0.223405 0.001850 0.710265 O\n0.251724 0.454821 0.140549 O\n0.237603 0.457168 0.654878 O\n0.246153 0.898608 0.075770 O\n0.242481 0.898811 0.581311 O\n0.259519 0.115004 0.333019 O\n0.256107 0.091856 0.822114 O\n0.274480 0.545530 0.388095 O\n0.250626 0.544305 0.891810 O\n0.275005 0.011228 0.470507 O\n0.269298 0.982831 0.962470 O\n0.284273 0.247374 0.229077 O\n0.285874 0.234929 0.723719 O\n0.344575 0.477321 0.277597 O\n0.332611 0.481512 0.780010 O\n0.355672 0.754292 0.204082 O\n0.330270 0.756443 0.695487 O\n0.402326 0.336911 0.377687 O\n0.398827 0.349144 0.877704 O\n0.423628 0.231007 0.008025 O\n0.422437 0.229927 0.500004 O\n0.443513 0.833230 0.009648 O\n0.427363 0.831793 0.504537 O\n0.455801 0.279905 0.125458 O\n0.444770 0.308045 0.616036 O\n0.486457 0.556631 0.168228 O\n0.473890 0.556343 0.671764 O\n0.484839 0.574713 0.866974 O\n0.508469 0.559356 0.360576 O\n0.498940 0.061900 0.384857 O\n0.517752 0.076011 0.883989 O\n0.515112 0.056069 0.082788 O\n0.496990 0.076116 0.589663 O\n0.551654 0.782031 0.131498 O\n0.537580 0.775409 0.630709 O\n0.559998 0.336102 0.243482 O\n0.556797 0.331918 0.740611 O\n0.578967 0.718900 0.249233 O\n0.547755 0.733380 0.749378 O\n0.603774 0.850333 0.873625 O\n0.606111 0.840492 0.368626 O\n0.649225 0.254409 0.051076 O\n0.645345 0.255567 0.548997 O\n0.678604 0.992238 0.460864 O\n0.665463 0.985516 0.972272 O\n0.718903 0.750589 0.022604 O\n0.699503 0.729968 0.519553 O\n0.724980 0.498883 0.289371 O\n0.730952 0.483599 0.786060 O\n0.729302 0.048953 0.345500 O\n0.752169 0.044847 0.860196 O\n0.745798 0.601837 0.924859 O\n0.743198 0.612661 0.414500 O\n0.755990 0.408375 0.177669 O\n0.753464 0.395388 0.673434 O\n0.751169 0.955479 0.108242 O\n0.773369 0.950254 0.613434 O\n0.769350 0.517573 0.038008 O\n0.764029 0.496760 0.522375 O\n0.787148 0.265742 0.275763 O\n0.781231 0.249102 0.772172 O\n0.833011 0.018244 0.219833 O\n0.845191 0.016212 0.724553 O\n0.828176 0.744313 0.303684 O\n0.856235 0.745070 0.795754 O\n0.914307 0.149388 0.625095 O\n0.899321 0.151090 0.122442 O\n0.947303 0.256050 0.495272 O\n0.923745 0.269088 0.992286 O\n0.927707 0.670045 0.493600 O\n0.943732 0.667068 0.990646 O\n0.954112 0.190693 0.379176 O\n0.956062 0.219934 0.874843 O\n0.970186 0.942776 0.328935 O\n0.987048 0.942837 0.832444 O\n0.985961 0.926511 0.133242 O\n0.006501 0.924112 0.641999 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Er",
"Ti",
"P",
"O"
],
"chemical_system": "Er-O-P-Rb-Ti",
"density": 3.9583422623224847,
"density_atomic": 0.0690366629856984,
"volume": 2201.7286674399115,
"volume_molar": 8.723105230691038,
"formula_full": "Rb16 Er7 Ti9 P24 O96",
"formula_reduced": "Rb16Er7Ti9(PO4)24",
"formula_anonymous": "A7B9C16D24E96",
"energy": -1192.38394553,
"energy_per_atom": -7.844631220592104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1126.43194553,
"band_gap": 2.5192,
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"is_magnetic": false,
"total_magnetization": 0.4612287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.824000Z",
"spacegroup": 1
},
{
"id": "mp-24507",
"created_at": "2022-09-04T14:47:08.645447Z",
"structure_string": "Na24 Zn12 P16 H24 O76\n1.0\n12.081437 0.000000 0.000000\n0.000000 12.081437 0.000000\n0.000000 0.000000 12.081437\nNa Zn P H O\n24 12 16 24 76\ndirect\n0.327552 0.506040 0.248102 Na\n0.248102 0.327552 0.506040 Na\n0.506040 0.248102 0.327552 Na\n0.993960 0.751898 0.827552 Na\n0.748102 0.172448 0.493960 Na\n0.493960 0.748102 0.172448 Na\n0.251898 0.672448 0.006040 Na\n0.751898 0.827552 0.993960 Na\n0.006040 0.251898 0.672448 Na\n0.827552 0.993960 0.751898 Na\n0.672448 0.006040 0.251898 Na\n0.172448 0.493960 0.748102 Na\n0.423712 0.009791 0.740412 Na\n0.740412 0.423712 0.009791 Na\n0.009791 0.740412 0.423712 Na\n0.490209 0.259588 0.923712 Na\n0.240412 0.076288 0.990209 Na\n0.990209 0.240412 0.076288 Na\n0.759588 0.576288 0.509791 Na\n0.259588 0.923712 0.490209 Na\n0.509791 0.759588 0.576288 Na\n0.923712 0.490209 0.259588 Na\n0.576288 0.509791 0.759588 Na\n0.076288 0.990209 0.240412 Na\n0.375032 0.002399 0.242528 Zn\n0.242528 0.375032 0.002399 Zn\n0.002399 0.242528 0.375032 Zn\n0.497601 0.757472 0.875032 Zn\n0.742528 0.124968 0.997601 Zn\n0.997601 0.742528 0.124968 Zn\n0.257472 0.624968 0.502399 Zn\n0.757472 0.875032 0.497601 Zn\n0.502399 0.257472 0.624968 Zn\n0.875032 0.497601 0.757472 Zn\n0.624968 0.502399 0.257472 Zn\n0.124968 0.997601 0.742528 Zn\n0.518261 0.981739 0.018261 P\n0.018261 0.518261 0.981739 P\n0.981739 0.018261 0.518261 P\n0.481739 0.481739 0.481739 P\n0.531023 0.031023 0.468977 P\n0.468977 0.531023 0.031023 P\n0.031023 0.468977 0.531023 P\n0.968977 0.968977 0.968977 P\n0.218585 0.781415 0.281415 P\n0.281415 0.218585 0.781415 P\n0.781415 0.281415 0.218585 P\n0.718585 0.718585 0.718585 P\n0.231195 0.231195 0.231195 P\n0.268805 0.768805 0.731195 P\n0.731195 0.268805 0.768805 P\n0.768805 0.731195 0.268805 P\n0.548452 0.176248 0.115965 H\n0.115965 0.548452 0.176248 H\n0.176248 0.115965 0.548452 H\n0.323752 0.884035 0.048452 H\n0.615965 0.951548 0.823752 H\n0.823752 0.615965 0.951548 H\n0.384035 0.451548 0.676248 H\n0.884035 0.048452 0.323752 H\n0.676248 0.384035 0.451548 H\n0.048452 0.323752 0.884035 H\n0.451548 0.676248 0.384035 H\n0.951548 0.823752 0.615965 H\n0.424103 0.204840 0.133260 H\n0.133260 0.424103 0.204840 H\n0.204840 0.133260 0.424103 H\n0.295160 0.866740 0.924103 H\n0.633260 0.075897 0.795160 H\n0.795160 0.633260 0.075897 H\n0.366740 0.575897 0.704840 H\n0.866740 0.924103 0.295160 H\n0.704840 0.366740 0.575897 H\n0.924103 0.295160 0.866740 H\n0.575897 0.704840 0.366740 H\n0.075897 0.795160 0.633260 H\n0.445798 0.054202 0.945798 O\n0.945798 0.445798 0.054202 O\n0.054202 0.945798 0.445798 O\n0.554202 0.554202 0.554202 O\n0.458158 0.958158 0.541842 O\n0.541842 0.458158 0.958158 O\n0.958158 0.541842 0.458158 O\n0.041842 0.041842 0.041842 O\n0.291291 0.708709 0.208709 O\n0.208709 0.291291 0.708709 O\n0.708709 0.208709 0.291291 O\n0.791291 0.791291 0.791291 O\n0.304070 0.304070 0.304070 O\n0.195930 0.695930 0.804070 O\n0.804070 0.195930 0.695930 O\n0.695930 0.804070 0.195930 O\n0.451392 0.928521 0.116492 O\n0.116492 0.451392 0.928521 O\n0.928521 0.116492 0.451392 O\n0.571479 0.883508 0.951392 O\n0.616492 0.048608 0.071479 O\n0.071479 0.616492 0.048608 O\n0.383508 0.548608 0.428521 O\n0.883508 0.951392 0.571479 O\n0.428521 0.383508 0.548608 O\n0.951392 0.571479 0.883508 O\n0.548608 0.428521 0.383508 O\n0.048608 0.071479 0.616492 O\n0.299055 0.135260 0.174710 O\n0.174710 0.299055 0.135260 O\n0.135260 0.174710 0.299055 O\n0.364740 0.825290 0.799055 O\n0.674710 0.200945 0.864740 O\n0.864740 0.674710 0.200945 O\n0.325290 0.700945 0.635260 O\n0.825290 0.799055 0.364740 O\n0.635260 0.325290 0.700945 O\n0.799055 0.364740 0.825290 O\n0.700945 0.635260 0.325290 O\n0.200945 0.864740 0.674710 O\n0.256331 0.905608 0.286844 O\n0.286844 0.256331 0.905608 O\n0.905608 0.286844 0.256331 O\n0.594392 0.713156 0.756331 O\n0.786844 0.243669 0.094392 O\n0.094392 0.786844 0.243669 O\n0.213156 0.743669 0.405608 O\n0.713156 0.756331 0.594392 O\n0.405608 0.213156 0.743669 O\n0.756331 0.594392 0.713156 O\n0.743669 0.405608 0.213156 O\n0.243669 0.094392 0.786844 O\n0.484435 0.050343 0.348992 O\n0.348992 0.484435 0.050343 O\n0.050343 0.348992 0.484435 O\n0.449657 0.651008 0.984435 O\n0.848992 0.015565 0.949657 O\n0.949657 0.848992 0.015565 O\n0.151008 0.515565 0.550343 O\n0.651008 0.984435 0.449657 O\n0.550343 0.151008 0.515565 O\n0.984435 0.449657 0.651008 O\n0.515565 0.550343 0.151008 O\n0.015565 0.949657 0.848992 O\n0.498076 0.240004 0.126763 O\n0.126763 0.498076 0.240004 O\n0.240004 0.126763 0.498076 O\n0.259996 0.873237 0.998076 O\n0.626763 0.001924 0.759996 O\n0.759996 0.626763 0.001924 O\n0.373237 0.501924 0.740004 O\n0.873237 0.998076 0.259996 O\n0.740004 0.373237 0.501924 O\n0.998076 0.259996 0.873237 O\n0.501924 0.740004 0.373237 O\n0.001924 0.759996 0.626763 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Na",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Zn",
"density": 2.8931391519944913,
"density_atomic": 0.08619613789571835,
"volume": 1763.4200755478435,
"volume_molar": 6.986555206551939,
"formula_full": "Na24 Zn12 P16 H24 O76",
"formula_reduced": "Na6Zn3P4H6O19",
"formula_anonymous": "A3B4C6D6E19",
"energy": -926.05355328,
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"energy_uncorrected": -873.8415532799999,
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"total_magnetization": 2.8e-06,
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"updated_at": "2021-11-28T01:37:53.885000Z",
"spacegroup": 198
},
{
"id": "mp-758925",
"created_at": "2022-09-04T14:46:12.500254Z",
"structure_string": "Na24 Zn12 As16 H24 O76\n1.0\n12.373284 0.000000 0.000000\n0.000000 12.373284 0.000000\n0.000000 0.000000 12.373284\nNa Zn As H O\n24 12 16 24 76\ndirect\n0.002645 0.252865 0.578776 Na\n0.004507 0.742375 0.326142 Na\n0.078776 0.497355 0.747135 Na\n0.173858 0.995493 0.242375 Na\n0.242375 0.173858 0.995493 Na\n0.247135 0.421224 0.502645 Na\n0.252865 0.578776 0.002645 Na\n0.257625 0.826142 0.495493 Na\n0.326142 0.004507 0.742375 Na\n0.421224 0.502645 0.247135 Na\n0.495493 0.257625 0.826142 Na\n0.497355 0.747135 0.078776 Na\n0.502645 0.247135 0.421224 Na\n0.504507 0.757625 0.673858 Na\n0.578776 0.002645 0.252865 Na\n0.673858 0.504507 0.757625 Na\n0.742375 0.326142 0.004507 Na\n0.747135 0.078776 0.497355 Na\n0.752865 0.921224 0.997355 Na\n0.757625 0.673858 0.504507 Na\n0.826142 0.495493 0.257625 Na\n0.921224 0.997355 0.752865 Na\n0.995493 0.242375 0.173858 Na\n0.997355 0.752865 0.921224 Na\n0.010234 0.752246 0.625017 Zn\n0.125017 0.489766 0.247754 Zn\n0.247754 0.125017 0.489766 Zn\n0.252246 0.874983 0.989766 Zn\n0.374983 0.510234 0.747754 Zn\n0.489766 0.247754 0.125017 Zn\n0.510234 0.747754 0.374983 Zn\n0.625017 0.010234 0.752246 Zn\n0.747754 0.374983 0.510234 Zn\n0.752246 0.625017 0.010234 Zn\n0.874983 0.989766 0.252246 Zn\n0.989766 0.252246 0.874983 Zn\n0.017245 0.982755 0.482755 As\n0.031738 0.031738 0.031738 As\n0.220993 0.279007 0.720993 As\n0.230942 0.730942 0.769058 As\n0.269058 0.269058 0.269058 As\n0.279007 0.720993 0.220993 As\n0.468262 0.968262 0.531738 As\n0.482755 0.017245 0.982755 As\n0.517245 0.517245 0.517245 As\n0.531738 0.468262 0.968262 As\n0.720993 0.220993 0.279007 As\n0.730942 0.769058 0.230942 As\n0.769058 0.230942 0.730942 As\n0.779007 0.779007 0.779007 As\n0.968262 0.531738 0.468262 As\n0.982755 0.482755 0.017245 As\n0.040289 0.178745 0.380287 H\n0.067840 0.301329 0.375974 H\n0.124026 0.932160 0.801329 H\n0.119713 0.959711 0.678745 H\n0.178745 0.380287 0.040289 H\n0.198671 0.624026 0.567840 H\n0.301329 0.375974 0.067840 H\n0.321255 0.619713 0.540289 H\n0.380287 0.040289 0.178745 H\n0.375974 0.067840 0.301329 H\n0.432160 0.698671 0.875974 H\n0.459711 0.821255 0.880287 H\n0.540289 0.321255 0.619713 H\n0.567840 0.198671 0.624026 H\n0.624026 0.567840 0.198671 H\n0.619713 0.540289 0.321255 H\n0.678745 0.119713 0.959711 H\n0.698671 0.875974 0.432160 H\n0.801329 0.124026 0.932160 H\n0.821255 0.880287 0.459711 H\n0.880287 0.459711 0.821255 H\n0.875974 0.432160 0.698671 H\n0.932160 0.801329 0.124026 H\n0.959711 0.678745 0.119713 H\n0.005255 0.251064 0.379159 O\n0.008528 0.546305 0.334431 O\n0.046305 0.165569 0.991472 O\n0.047310 0.452690 0.547310 O\n0.057349 0.416193 0.116828 O\n0.061832 0.561832 0.938168 O\n0.083807 0.883172 0.557349 O\n0.092490 0.308693 0.770555 O\n0.116828 0.057349 0.416193 O\n0.120841 0.994745 0.751064 O\n0.128242 0.668768 0.695662 O\n0.165569 0.991472 0.046305 O\n0.168768 0.804338 0.871758 O\n0.190461 0.190461 0.190461 O\n0.191307 0.229445 0.592490 O\n0.195662 0.371758 0.331232 O\n0.199816 0.800184 0.300184 O\n0.229445 0.592490 0.191307 O\n0.248936 0.620841 0.505255 O\n0.251064 0.379159 0.005255 O\n0.270555 0.407510 0.691307 O\n0.300184 0.199816 0.800184 O\n0.304338 0.628242 0.831232 O\n0.308693 0.770555 0.092490 O\n0.309539 0.809539 0.690461 O\n0.331232 0.195662 0.371758 O\n0.334431 0.008528 0.546305 O\n0.371758 0.331232 0.195662 O\n0.379159 0.005255 0.251064 O\n0.383172 0.942651 0.916193 O\n0.407510 0.691307 0.270555 O\n0.416193 0.116828 0.057349 O\n0.438168 0.438168 0.438168 O\n0.442651 0.583807 0.616828 O\n0.452690 0.547310 0.047310 O\n0.453695 0.834431 0.491472 O\n0.491472 0.453695 0.834431 O\n0.494745 0.748936 0.879159 O\n0.505255 0.248936 0.620841 O\n0.508528 0.953695 0.665569 O\n0.546305 0.334431 0.008528 O\n0.547310 0.047310 0.452690 O\n0.557349 0.083807 0.883172 O\n0.561832 0.938168 0.061832 O\n0.583807 0.616828 0.442651 O\n0.592490 0.191307 0.229445 O\n0.616828 0.442651 0.583807 O\n0.620841 0.505255 0.248936 O\n0.628242 0.831232 0.304338 O\n0.665569 0.508528 0.953695 O\n0.668768 0.695662 0.128242 O\n0.690461 0.309539 0.809539 O\n0.691307 0.270555 0.407510 O\n0.695662 0.128242 0.668768 O\n0.699816 0.699816 0.699816 O\n0.729445 0.907510 0.808693 O\n0.748936 0.879159 0.494745 O\n0.751064 0.120841 0.994745 O\n0.770555 0.092490 0.308693 O\n0.800184 0.300184 0.199816 O\n0.804338 0.871758 0.168768 O\n0.808693 0.729445 0.907510 O\n0.809539 0.690461 0.309539 O\n0.831232 0.304338 0.628242 O\n0.834431 0.491472 0.453695 O\n0.871758 0.168768 0.804338 O\n0.879159 0.494745 0.748936 O\n0.883172 0.557349 0.083807 O\n0.907510 0.808693 0.729445 O\n0.916193 0.383172 0.942651 O\n0.938168 0.061832 0.561832 O\n0.942651 0.916193 0.383172 O\n0.952690 0.952690 0.952690 O\n0.953695 0.665569 0.508528 O\n0.991472 0.046305 0.165569 O\n0.994745 0.751064 0.120841 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Na",
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-H-Na-O-Zn",
"density": 3.309594052396794,
"density_atomic": 0.0802395795158835,
"volume": 1894.3269757528012,
"volume_molar": 7.5051997983213665,
"formula_full": "Na24 Zn12 As16 H24 O76",
"formula_reduced": "Na6Zn3As4H6O19",
"formula_anonymous": "A3B4C6D6E19",
"energy": -852.84690199,
"energy_per_atom": -5.610834881513158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -800.6349019899999,
"band_gap": 2.9933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.607000Z",
"spacegroup": 198
},
{
"id": "mp-1247692",
"created_at": "2022-09-04T14:46:54.850176Z",
"structure_string": "Sr12 Ca20 Mn32 O88\n1.0\n10.931451 -0.034680 -0.083093\n-0.046609 15.706559 0.003508\n-0.081118 0.001648 10.902846\nSr Ca Mn O\n12 20 32 88\ndirect\n0.000422 0.115311 0.498518 Sr\n0.000414 0.115573 0.998198 Sr\n0.007737 0.626969 0.497542 Sr\n0.499392 0.387922 0.002027 Sr\n0.498340 0.387664 0.502500 Sr\n0.499416 0.862786 0.000923 Sr\n0.239729 0.389284 0.256274 Sr\n0.239247 0.388900 0.754970 Sr\n0.233659 0.871302 0.251973 Sr\n0.232334 0.113748 0.244564 Sr\n0.231159 0.114925 0.747404 Sr\n0.261234 0.628736 0.254182 Sr\n0.014627 0.626957 0.995836 Ca\n0.538953 0.127072 0.485767 Ca\n0.540314 0.126777 0.985978 Ca\n0.519381 0.625128 0.497132 Ca\n0.521148 0.625244 0.998305 Ca\n0.495776 0.855953 0.502037 Ca\n0.965081 0.387491 0.998597 Ca\n0.965599 0.388167 0.495738 Ca\n0.974036 0.871363 0.008891 Ca\n0.971943 0.871358 0.506431 Ca\n0.222843 0.870233 0.749947 Ca\n0.747795 0.394084 0.254500 Ca\n0.746812 0.393403 0.751645 Ca\n0.750130 0.859350 0.254706 Ca\n0.745729 0.859813 0.751371 Ca\n0.269896 0.628588 0.759197 Ca\n0.777291 0.116832 0.249915 Ca\n0.777943 0.117163 0.752486 Ca\n0.763635 0.625853 0.252482 Ca\n0.768430 0.625602 0.754616 Ca\n0.992261 0.991699 0.254124 Mn\n0.990860 0.990019 0.753784 Mn\n-0.000454 0.502455 0.246227 Mn\n0.001409 0.503078 0.749537 Mn\n0.514190 0.984158 0.235610 Mn\n0.510794 0.983248 0.731591 Mn\n0.499804 0.506316 0.250497 Mn\n0.499755 0.507027 0.750106 Mn\n0.241728 0.994302 0.007402 Mn\n0.243494 0.994209 0.513509 Mn\n0.249078 0.507058 0.002071 Mn\n0.248252 0.507955 0.505662 Mn\n0.747939 0.998179 0.996470 Mn\n0.743900 0.997628 0.496516 Mn\n0.749591 0.505131 0.001579 Mn\n0.747731 0.504540 0.502152 Mn\n0.262838 0.240800 0.963977 Mn\n0.263388 0.239059 0.464172 Mn\n0.250594 0.750663 0.999902 Mn\n0.250201 0.751990 0.507840 Mn\n0.752345 0.250905 0.005513 Mn\n0.751448 0.250247 0.506481 Mn\n0.752248 0.747062 0.000911 Mn\n0.748693 0.747652 0.501289 Mn\n0.985155 0.254959 0.259603 Mn\n0.985192 0.256253 0.759564 Mn\n0.000077 0.749063 0.249810 Mn\n0.001638 0.748501 0.752201 Mn\n0.527866 0.258136 0.257895 Mn\n0.527102 0.258597 0.758415 Mn\n0.501585 0.745916 0.253295 Mn\n0.500612 0.745412 0.752038 Mn\n0.107992 0.770703 0.104115 O\n0.107651 0.776004 0.608641 O\n0.585745 0.250375 0.098324 O\n0.584567 0.250340 0.598921 O\n0.617710 0.763331 0.118079 O\n0.611146 0.762003 0.611222 O\n0.404940 0.211442 0.358147 O\n0.405200 0.212483 0.860459 O\n0.397148 0.732102 0.398487 O\n0.397750 0.728041 0.894472 O\n0.898045 0.243423 0.415797 O\n0.899050 0.244048 0.915813 O\n0.884095 0.735156 0.385248 O\n0.892911 0.730519 0.892792 O\n0.147781 0.244177 0.333079 O\n0.147777 0.246258 0.831897 O\n0.140770 0.739715 0.361165 O\n0.148802 0.736984 0.851285 O\n0.655152 0.216927 0.354215 O\n0.655526 0.217278 0.853963 O\n0.641184 0.726658 0.361186 O\n0.643802 0.727224 0.859094 O\n0.362608 0.766373 0.142243 O\n0.357862 0.771390 0.649596 O\n0.847084 0.276226 0.150984 O\n0.847890 0.276723 0.650973 O\n0.863153 0.768473 0.137054 O\n0.861788 0.766759 0.639216 O\n0.361529 0.491734 0.138771 O\n0.360635 0.491127 0.640998 O\n0.361638 0.996241 0.152358 O\n0.352682 0.992948 0.665557 O\n0.860913 0.482699 0.136638 O\n0.861538 0.484428 0.637574 O\n0.849172 0.978360 0.143585 O\n0.845408 0.977549 0.644357 O\n0.139998 0.008252 0.369524 O\n0.137330 0.008000 0.866693 O\n0.139895 0.513124 0.360586 O\n0.145498 0.517232 0.854674 O\n0.626918 0.029635 0.347650 O\n0.623230 0.027865 0.846513 O\n0.638802 0.520183 0.361298 O\n0.641400 0.521101 0.859625 O\n0.390133 0.515286 0.391578 O\n0.392272 0.517469 0.891131 O\n0.879405 0.012873 0.388810 O\n0.879944 0.013076 0.887409 O\n0.884380 0.510090 0.385527 O\n0.891624 0.515798 0.892599 O\n0.107342 0.482084 0.104659 O\n0.106354 0.480019 0.607081 O\n0.100903 0.983122 0.120027 O\n0.098503 0.980106 0.619870 O\n0.616552 0.490324 0.116500 O\n0.615313 0.490898 0.616019 O\n0.598521 0.999151 0.087879 O\n0.586989 0.993685 0.579234 O\n0.004150 0.377238 0.277410 O\n0.002107 0.379348 0.782190 O\n0.993730 0.872003 0.287973 O\n0.997379 0.869808 0.791780 O\n0.499870 0.378206 0.267221 O\n0.500531 0.378913 0.767624 O\n0.512492 0.870455 0.288342 O\n0.520198 0.868487 0.777726 O\n0.496005 0.626885 0.214311 O\n0.489424 0.626895 0.712011 O\n0.993831 0.130877 0.226659 O\n0.993966 0.132235 0.725879 O\n0.993598 0.624376 0.216956 O\n0.992257 0.624781 0.723820 O\n0.249214 0.126556 0.018301 O\n0.253999 0.125399 0.521830 O\n0.235452 0.630690 0.025735 O\n0.240952 0.632368 0.538863 O\n0.754934 0.125707 0.035607 O\n0.751257 0.124295 0.539218 O\n0.746802 0.625449 0.036347 O\n0.748954 0.625622 0.535399 O\n0.269258 0.352183 0.504179 O\n0.268915 0.354862 0.001852 O\n0.282148 0.881199 0.475131 O\n0.273034 0.879868 0.963924 O\n0.740334 0.374547 0.470559 O\n0.741836 0.375919 0.967598 O\n0.744610 0.873769 0.467747 O\n0.747515 0.873418 0.965973 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.452389549635424,
"density_atomic": 0.0812032683003635,
"volume": 1871.845840462552,
"volume_molar": 7.416131008082889,
"formula_full": "Sr12 Ca20 Mn32 O88",
"formula_reduced": "Sr3Ca5Mn8O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1167.81099099,
"energy_per_atom": -7.6829670459868415,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1053.97899099,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 112.0000797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.668000Z",
"spacegroup": 1
}
]
}