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{
"id": "mp-1204395",
"created_at": "2022-09-04T14:47:20.931766Z",
"structure_string": "Na12 P8 H76 O64\n1.0\n6.173608 0.000000 0.000000\n0.000000 31.772809 0.000000\n-3.470214 0.000000 7.876908\nNa P H O\n12 8 76 64\ndirect\n0.237164 0.241459 0.379647 Na\n0.237164 0.258541 0.879647 Na\n0.762836 0.758541 0.620353 Na\n0.762836 0.741459 0.120353 Na\n0.510881 0.333661 0.332740 Na\n0.510881 0.166339 0.832740 Na\n0.489119 0.666339 0.667260 Na\n0.489119 0.833661 0.167260 Na\n0.197148 0.517314 0.907160 Na\n0.197148 0.982686 0.407160 Na\n0.802852 0.482686 0.092840 Na\n0.802852 0.017314 0.592840 Na\n0.984002 0.108751 0.098601 P\n0.984002 0.391249 0.598601 P\n0.015998 0.891249 0.901399 P\n0.015998 0.608751 0.401399 P\n0.777661 0.163864 0.283679 P\n0.777661 0.336136 0.783679 P\n0.222339 0.836136 0.716321 P\n0.222339 0.663864 0.216321 P\n0.370228 0.118756 0.155786 H\n0.370228 0.381244 0.655786 H\n0.629772 0.881244 0.844214 H\n0.629772 0.618756 0.344214 H\n0.351047 0.304566 0.625478 H\n0.351047 0.195434 0.125478 H\n0.648953 0.695434 0.374522 H\n0.648953 0.804566 0.874522 H\n0.083064 0.298633 0.578888 H\n0.083064 0.201367 0.078888 H\n0.916936 0.701367 0.421112 H\n0.916936 0.798633 0.921112 H\n0.553708 0.167110 0.502544 H\n0.553708 0.332890 0.002544 H\n0.446292 0.832890 0.497456 H\n0.446292 0.667110 0.997456 H\n0.291662 0.155726 0.467247 H\n0.291662 0.344274 0.967247 H\n0.708338 0.844274 0.532753 H\n0.708338 0.655726 0.032753 H\n0.045703 0.327099 0.328314 H\n0.045703 0.172901 0.828314 H\n0.954297 0.672901 0.671686 H\n0.954297 0.827099 0.171686 H\n0.004367 0.320490 0.139695 H\n0.004367 0.179510 0.639695 H\n0.995633 0.679510 0.860305 H\n0.995633 0.820490 0.360305 H\n0.731033 0.268462 0.559159 H\n0.731033 0.231538 0.059159 H\n0.268967 0.731538 0.440841 H\n0.268967 0.768462 0.940841 H\n0.724684 0.244591 0.392127 H\n0.724684 0.255409 0.892127 H\n0.275316 0.755409 0.607873 H\n0.275316 0.744591 0.107873 H\n0.253294 0.412763 0.261349 H\n0.253294 0.087237 0.761349 H\n0.746706 0.587237 0.738651 H\n0.746706 0.912763 0.238651 H\n0.531334 0.419240 0.382452 H\n0.531334 0.080760 0.882452 H\n0.468666 0.580760 0.617548 H\n0.468666 0.919240 0.117548 H\n0.812582 0.462225 0.736417 H\n0.812582 0.037775 0.236417 H\n0.187418 0.537775 0.263583 H\n0.187418 0.962225 0.763583 H\n0.634279 0.495062 0.753018 H\n0.634279 0.004938 0.253018 H\n0.365721 0.504938 0.246982 H\n0.365721 0.995062 0.746982 H\n0.094667 0.601505 0.730397 H\n0.094667 0.898495 0.230397 H\n0.905333 0.398495 0.269603 H\n0.905333 0.101505 0.769603 H\n0.114881 0.607205 0.914977 H\n0.114881 0.892795 0.414977 H\n0.885119 0.392795 0.085023 H\n0.885119 0.107205 0.585023 H\n0.624667 0.568086 0.105163 H\n0.624667 0.931914 0.605163 H\n0.375333 0.431914 0.894837 H\n0.375333 0.068086 0.394837 H\n0.586182 0.565230 0.911454 H\n0.586182 0.934770 0.411454 H\n0.413818 0.434770 0.088546 H\n0.413818 0.065230 0.588546 H\n0.770060 0.525222 0.387547 H\n0.770060 0.974778 0.887547 H\n0.229940 0.474778 0.612453 H\n0.229940 0.025222 0.112453 H\n0.776363 0.476585 0.434034 H\n0.776363 0.023415 0.934034 H\n0.223637 0.523415 0.565966 H\n0.223637 0.976585 0.065966 H\n0.914073 0.138816 0.949481 O\n0.914073 0.361184 0.449481 O\n0.085927 0.861184 0.050519 O\n0.085927 0.638816 0.550519 O\n0.836982 0.068920 0.069231 O\n0.836982 0.431080 0.569231 O\n0.163018 0.931080 0.930769 O\n0.163018 0.568920 0.430769 O\n0.255892 0.095624 0.164848 O\n0.255892 0.404376 0.664848 O\n0.744108 0.904376 0.835152 O\n0.744108 0.595624 0.335152 O\n0.982960 0.132933 0.264331 O\n0.982960 0.367067 0.764331 O\n0.017040 0.867067 0.735669 O\n0.017040 0.632933 0.235669 O\n0.854548 0.208949 0.271432 O\n0.854548 0.291051 0.771432 O\n0.145452 0.791051 0.728568 O\n0.145452 0.708949 0.228568 O\n0.539232 0.152569 0.138604 O\n0.539232 0.347431 0.638604 O\n0.460768 0.847431 0.861396 O\n0.460768 0.652569 0.361396 O\n0.791854 0.152288 0.460224 O\n0.791854 0.347712 0.960224 O\n0.208146 0.847712 0.539776 O\n0.208146 0.652288 0.039776 O\n0.229934 0.282623 0.613821 O\n0.229934 0.217377 0.113821 O\n0.770066 0.717377 0.386179 O\n0.770066 0.782623 0.886179 O\n0.418611 0.175138 0.532220 O\n0.418611 0.324862 0.032220 O\n0.581389 0.824862 0.467780 O\n0.581389 0.675138 0.967780 O\n0.107758 0.311416 0.256445 O\n0.107758 0.188584 0.756445 O\n0.892242 0.688584 0.743555 O\n0.892242 0.811416 0.243555 O\n0.638208 0.264201 0.435947 O\n0.638208 0.235799 0.935947 O\n0.361792 0.735799 0.564053 O\n0.361792 0.764201 0.064053 O\n0.418686 0.408080 0.272911 O\n0.418686 0.091920 0.772911 O\n0.581314 0.591920 0.727089 O\n0.581314 0.908080 0.227089 O\n0.798772 0.485014 0.810430 O\n0.798772 0.014986 0.310430 O\n0.201228 0.514986 0.189570 O\n0.201228 0.985014 0.689570 O\n0.058887 0.586874 0.818462 O\n0.058887 0.913126 0.318462 O\n0.941113 0.413126 0.181538 O\n0.941113 0.086874 0.681538 O\n0.592415 0.548476 0.011173 O\n0.592415 0.951524 0.511173 O\n0.407585 0.451524 0.988827 O\n0.407585 0.048476 0.488827 O\n0.711129 0.497515 0.341023 O\n0.711129 0.002485 0.841023 O\n0.288871 0.502485 0.658977 O\n0.288871 0.997515 0.158977 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 1.7456084000368899,
"density_atomic": 0.10355463626259223,
"volume": 1545.0780937926768,
"volume_molar": 5.815423603757489,
"formula_full": "Na12 P8 H76 O64",
"formula_reduced": "Na3P2H19O16",
"formula_anonymous": "A2B3C16D19",
"energy": -897.88399391,
"energy_per_atom": -5.6117749619375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -853.91599391,
"band_gap": 4.7415,
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"is_magnetic": false,
"total_magnetization": 0.1284466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.574000Z",
"spacegroup": 14
},
{
"id": "mp-1247638",
"created_at": "2022-09-04T14:44:57.614662Z",
"structure_string": "Sr4 Ca28 Mn32 O96\n1.0\n10.850945 0.000815 -0.000488\n0.001142 15.203434 -0.001364\n-0.000482 -0.000963 10.720758\nSr Ca Mn O\n4 28 32 96\ndirect\n0.016604 0.124811 0.497289 Sr\n0.483395 0.375189 0.002711 Sr\n0.231989 0.375545 0.246542 Sr\n0.268011 0.124455 0.253457 Sr\n0.021910 0.124911 0.994573 Ca\n0.022680 0.625074 0.495369 Ca\n0.022570 0.625102 0.995588 Ca\n0.522356 0.124864 0.495884 Ca\n0.523262 0.124738 0.995212 Ca\n0.522745 0.625138 0.495487 Ca\n0.522623 0.625285 0.995795 Ca\n0.478089 0.375089 0.505428 Ca\n0.477319 0.874926 0.004631 Ca\n0.477429 0.874898 0.504412 Ca\n0.977644 0.375136 0.004115 Ca\n0.976738 0.375262 0.504788 Ca\n0.977255 0.874862 0.004513 Ca\n0.977377 0.874715 0.504205 Ca\n0.226764 0.375274 0.744290 Ca\n0.227116 0.874586 0.245640 Ca\n0.227157 0.874755 0.745456 Ca\n0.729150 0.374994 0.246686 Ca\n0.727851 0.374973 0.744968 Ca\n0.727641 0.875031 0.245691 Ca\n0.727412 0.875023 0.745446 Ca\n0.273236 0.124726 0.755709 Ca\n0.272883 0.625414 0.254359 Ca\n0.272842 0.625245 0.754545 Ca\n0.770850 0.125006 0.253314 Ca\n0.772149 0.125027 0.755031 Ca\n0.772359 0.624969 0.254309 Ca\n0.772588 0.624977 0.754555 Ca\n0.998183 0.998236 0.249134 Mn\n0.000096 0.999210 0.751792 Mn\n0.998939 0.500794 0.249863 Mn\n0.999857 0.500195 0.749950 Mn\n0.501061 0.999206 0.250137 Mn\n0.500143 0.999805 0.750050 Mn\n0.501817 0.501764 0.250866 Mn\n0.499904 0.500790 0.748208 Mn\n0.250212 0.999160 0.998274 Mn\n0.250827 0.998564 0.501379 Mn\n0.249173 0.501436 0.998621 Mn\n0.249788 0.500840 0.501726 Mn\n0.750009 0.999664 0.999679 Mn\n0.748370 0.999063 0.499623 Mn\n0.751630 0.500937 0.000377 Mn\n0.749991 0.500336 0.500321 Mn\n0.249538 0.249399 0.996949 Mn\n0.250462 0.250601 0.503051 Mn\n0.249904 0.750087 0.999869 Mn\n0.250096 0.749913 0.500131 Mn\n0.751544 0.249316 0.000181 Mn\n0.748456 0.250684 0.499819 Mn\n0.750109 0.750162 0.999865 Mn\n0.749891 0.749838 0.500135 Mn\n0.997424 0.251193 0.249190 Mn\n0.999925 0.250705 0.751681 Mn\n0.999776 0.749766 0.249841 Mn\n-0.000022 0.749907 0.750023 Mn\n0.502576 0.248807 0.250810 Mn\n0.500075 0.249295 0.748319 Mn\n0.500224 0.750234 0.250159 Mn\n0.500022 0.750093 0.749977 Mn\n0.101993 0.267426 0.101792 O\n0.104954 0.271716 0.606302 O\n0.103945 0.770454 0.102943 O\n0.103896 0.770305 0.603036 O\n0.610269 0.266165 0.108133 O\n0.604440 0.269678 0.602410 O\n0.603960 0.770387 0.102986 O\n0.603893 0.770380 0.603067 O\n0.398007 0.232573 0.398209 O\n0.395046 0.228283 0.893699 O\n0.396054 0.729545 0.397057 O\n0.396103 0.729694 0.896965 O\n0.889731 0.233834 0.391866 O\n0.895560 0.230321 0.897591 O\n0.896040 0.729612 0.397015 O\n0.896107 0.729619 0.896934 O\n0.141212 0.235127 0.358436 O\n0.145896 0.230152 0.851921 O\n0.146076 0.729731 0.353057 O\n0.146025 0.729640 0.852939 O\n0.645859 0.229532 0.354435 O\n0.645207 0.230262 0.853808 O\n0.646153 0.729545 0.353046 O\n0.646046 0.729556 0.852979 O\n0.358788 0.264872 0.141564 O\n0.354104 0.269847 0.648080 O\n0.353923 0.770268 0.146943 O\n0.353974 0.770359 0.647062 O\n0.854141 0.270467 0.145565 O\n0.854793 0.269737 0.646192 O\n0.853847 0.770454 0.146954 O\n0.853954 0.770443 0.647022 O\n0.357066 0.486794 0.143412 O\n0.353857 0.480699 0.647418 O\n0.355647 0.978108 0.145161 O\n0.354229 0.979108 0.647697 O\n0.854227 0.479820 0.146595 O\n0.854031 0.479610 0.646977 O\n0.853783 0.979276 0.145863 O\n0.854727 0.980216 0.646229 O\n0.142934 0.013205 0.356588 O\n0.146143 0.019300 0.852583 O\n0.144352 0.521891 0.354839 O\n0.145770 0.520891 0.852304 O\n0.645773 0.020179 0.353405 O\n0.645969 0.020389 0.853022 O\n0.646216 0.520723 0.354137 O\n0.645272 0.519783 0.853772 O\n0.398527 0.017939 0.398615 O\n0.396581 0.019981 0.896456 O\n0.395522 0.519883 0.396653 O\n0.394522 0.522065 0.894316 O\n0.890264 0.015650 0.391647 O\n0.895640 0.019602 0.897752 O\n0.895554 0.520820 0.397226 O\n0.896007 0.520457 0.896760 O\n0.101473 0.482060 0.101386 O\n0.103419 0.480018 0.603545 O\n0.104477 0.980116 0.103348 O\n0.105477 0.977934 0.605685 O\n0.609735 0.484349 0.108353 O\n0.604359 0.480397 0.602248 O\n0.604446 0.979179 0.102775 O\n0.603993 0.979542 0.603241 O\n0.001733 0.376158 0.288989 O\n0.009500 0.375268 0.789554 O\n0.009644 0.873816 0.288534 O\n0.009773 0.874742 0.789827 O\n0.509477 0.375307 0.287330 O\n0.510578 0.375009 0.779075 O\n0.510517 0.874717 0.289434 O\n0.510172 0.874986 0.789361 O\n0.498266 0.123842 0.211012 O\n0.490499 0.124732 0.710446 O\n0.490356 0.626184 0.211467 O\n0.490227 0.625258 0.710174 O\n0.990522 0.124693 0.212671 O\n0.989421 0.124991 0.720925 O\n0.989482 0.625283 0.210567 O\n0.989827 0.625014 0.710640 O\n0.238860 0.124261 0.029061 O\n0.247771 0.124845 0.538842 O\n0.239176 0.625833 0.038947 O\n0.240142 0.625181 0.539695 O\n0.740848 0.124363 0.038527 O\n0.741266 0.124905 0.538790 O\n0.740579 0.625651 0.038965 O\n0.739918 0.625097 0.539520 O\n0.261139 0.375739 0.470939 O\n0.252228 0.375155 0.961158 O\n0.260824 0.874167 0.461054 O\n0.259858 0.874819 0.960306 O\n0.759151 0.375637 0.461473 O\n0.758733 0.375095 0.961210 O\n0.759421 0.874349 0.461035 O\n0.760082 0.874903 0.960481 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Ca",
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"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.47533177551881,
"density_atomic": 0.09046596942019645,
"volume": 1768.6208529621983,
"volume_molar": 6.656802329756014,
"formula_full": "Sr4 Ca28 Mn32 O96",
"formula_reduced": "SrCa7Mn8O24",
"formula_anonymous": "AB7C8D24",
"energy": -1227.50033635,
"energy_per_atom": -7.6718771021875,
"energy_above_hull": null,
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"energy_uncorrected": -1108.17233635,
"band_gap": 0.3178000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.0000078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.448000Z",
"spacegroup": 2
},
{
"id": "mp-710509",
"created_at": "2022-09-04T14:44:44.399697Z",
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O\n0.852301 0.269775 0.143862 O\n0.852427 0.269441 0.643880 O\n0.852887 0.769710 0.143960 O\n0.853856 0.770784 0.647342 O\n0.356722 0.480510 0.147265 O\n0.354266 0.479848 0.646899 O\n0.357233 0.980836 0.147641 O\n0.356963 0.981175 0.647664 O\n0.852888 0.480289 0.143960 O\n0.853857 0.479215 0.647341 O\n0.852301 0.980224 0.143862 O\n0.852427 0.980558 0.643880 O\n0.145210 0.019765 0.354053 O\n0.144225 0.019649 0.853703 O\n0.146719 0.519971 0.355563 O\n0.143532 0.520266 0.852666 O\n0.647034 0.020375 0.352405 O\n0.647131 0.020419 0.852582 O\n0.646284 0.520331 0.352804 O\n0.646729 0.520544 0.852669 O\n0.397207 0.019132 0.393977 O\n0.397621 0.019775 0.893945 O\n0.397075 0.521118 0.397264 O\n0.396661 0.519749 0.893136 O\n0.892714 0.019211 0.397512 O\n0.893038 0.018707 0.897539 O\n0.892525 0.519495 0.397341 O\n0.896298 0.520327 0.897472 O\n0.105612 0.479764 0.104918 O\n0.104235 0.479753 0.602553 O\n0.105064 0.979716 0.103893 O\n0.104981 0.980384 0.603688 O\n0.602891 0.479702 0.102633 O\n0.603890 0.479699 0.602939 O\n0.602890 0.979569 0.102456 O\n0.602732 0.979495 0.602349 O\n0.008691 0.375038 0.287335 O\n0.008999 0.377386 0.786302 O\n0.008692 0.874962 0.287335 O\n0.009000 0.872614 0.786302 O\n0.510647 0.374942 0.290675 O\n0.510284 0.375258 0.790214 O\n0.510647 0.875058 0.290675 O\n0.510284 0.874742 0.790214 O\n0.490097 0.125000 0.210402 O\n0.490288 0.125000 0.710324 O\n0.489751 0.625000 0.210802 O\n0.490207 0.625000 0.709859 O\n0.990856 0.125000 0.212504 O\n0.990587 0.125000 0.712765 O\n0.992209 0.625000 0.213258 O\n0.988796 0.625000 0.709564 O\n0.240796 0.125000 0.037040 O\n0.241097 0.125000 0.536934 O\n0.240898 0.625000 0.036727 O\n0.240270 0.625000 0.539761 O\n0.739412 0.125000 0.040831 O\n0.739198 0.125000 0.540726 O\n0.740341 0.625000 0.039697 O\n0.738918 0.625000 0.540538 O\n0.258942 0.377457 0.462997 O\n0.259353 0.374995 0.962585 O\n0.258943 0.872543 0.462998 O\n0.259354 0.875005 0.962586 O\n0.760137 0.375231 0.460649 O\n0.759538 0.374993 0.960122 O\n0.760137 0.874769 0.460649 O\n0.759538 0.875007 0.960123 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.209338306283954,
"density_atomic": 0.09029907978084213,
"volume": 1771.8895960880614,
"volume_molar": 6.669105349263657,
"formula_full": "Ca32 Ti12 Mn20 O96",
"formula_reduced": "Ca8Ti3Mn5O24",
"formula_anonymous": "A3B5C8D24",
"energy": -1279.7097789099998,
"energy_per_atom": -7.998186118187499,
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"updated_at": "2021-11-28T01:36:52.608000Z",
"spacegroup": 6
},
{
"id": "mp-1195883",
"created_at": "2022-09-04T14:47:40.425057Z",
"structure_string": "Rb16 Mn8 Si40 O96\n1.0\n-13.627353 0.000000 0.000000\n0.000000 0.000000 -13.861931\n0.000000 -13.980793 0.000000\nRb Mn Si O\n16 8 40 96\ndirect\n0.372054 0.651629 0.861539 Rb\n0.872054 0.348371 0.638461 Rb\n0.627946 0.848371 0.361539 Rb\n0.127946 0.151629 0.138461 Rb\n0.627946 0.348371 0.138461 Rb\n0.127946 0.651629 0.361539 Rb\n0.372054 0.151629 0.638461 Rb\n0.872054 0.848371 0.861539 Rb\n0.118059 0.893871 0.602897 Rb\n0.618059 0.106129 0.897103 Rb\n0.881941 0.606129 0.102897 Rb\n0.381941 0.393871 0.397103 Rb\n0.881941 0.106129 0.397103 Rb\n0.381941 0.893871 0.102897 Rb\n0.118059 0.393871 0.897103 Rb\n0.618059 0.606129 0.602897 Rb\n0.126467 0.440675 0.167979 Mn\n0.626467 0.559325 0.332021 Mn\n0.873533 0.059325 0.667979 Mn\n0.373533 0.940675 0.832021 Mn\n0.873533 0.559325 0.832021 Mn\n0.373533 0.440675 0.667979 Mn\n0.126467 0.940675 0.332021 Mn\n0.626467 0.059325 0.167979 Mn\n0.373473 0.103173 0.333073 Si\n0.873473 0.896827 0.166927 Si\n0.626527 0.396827 0.833073 Si\n0.126527 0.603173 0.666927 Si\n0.626527 0.896827 0.666927 Si\n0.126527 0.103173 0.833073 Si\n0.373473 0.603173 0.166927 Si\n0.873473 0.396827 0.333073 Si\n0.909568 0.132095 0.885806 Si\n0.409568 0.867905 0.614194 Si\n0.090432 0.367905 0.385806 Si\n0.590432 0.632095 0.114194 Si\n0.090432 0.867905 0.114194 Si\n0.590432 0.132095 0.385806 Si\n0.909568 0.632095 0.614194 Si\n0.409568 0.367905 0.885806 Si\n0.850500 0.605685 0.404268 Si\n0.350500 0.394315 0.095732 Si\n0.149500 0.894315 0.904268 Si\n0.649500 0.105685 0.595732 Si\n0.149500 0.394315 0.595732 Si\n0.649500 0.605685 0.904268 Si\n0.850500 0.105685 0.095732 Si\n0.350500 0.894315 0.404268 Si\n0.595264 0.316652 0.635067 Si\n0.095264 0.683348 0.864933 Si\n0.404736 0.183348 0.135067 Si\n0.904736 0.816652 0.364933 Si\n0.404736 0.683348 0.364933 Si\n0.904736 0.316652 0.135067 Si\n0.595264 0.816652 0.864933 Si\n0.095264 0.183348 0.635067 Si\n0.671547 0.843034 0.075826 Si\n0.171547 0.156966 0.424174 Si\n0.328453 0.656966 0.575826 Si\n0.828453 0.343034 0.924174 Si\n0.328453 0.156966 0.924174 Si\n0.828453 0.843034 0.575826 Si\n0.671547 0.343034 0.424174 Si\n0.171547 0.656966 0.075826 Si\n0.025569 0.660265 0.639013 O\n0.525569 0.339735 0.860987 O\n0.974431 0.839735 0.139013 O\n0.474431 0.160265 0.360987 O\n0.974431 0.339735 0.360987 O\n0.474431 0.660265 0.139013 O\n0.025569 0.160265 0.860987 O\n0.525569 0.839735 0.639013 O\n0.413789 0.907580 0.503450 O\n0.913789 0.092420 0.996550 O\n0.586211 0.592420 0.003450 O\n0.086211 0.407580 0.496550 O\n0.586211 0.092420 0.496550 O\n0.086211 0.907580 0.003450 O\n0.413789 0.407580 0.996550 O\n0.913789 0.592420 0.503450 O\n0.115110 0.986221 0.835499 O\n0.615110 0.013779 0.664501 O\n0.884890 0.513779 0.335499 O\n0.384890 0.486221 0.164501 O\n0.884890 0.013779 0.164501 O\n0.384890 0.986221 0.335499 O\n0.115110 0.486221 0.664501 O\n0.615110 0.513779 0.835499 O\n0.765287 0.113276 0.579907 O\n0.265287 0.886724 0.920093 O\n0.234713 0.386724 0.079907 O\n0.734713 0.613276 0.420093 O\n0.234713 0.886724 0.420093 O\n0.734713 0.113276 0.079907 O\n0.765287 0.613276 0.920093 O\n0.265287 0.386724 0.579907 O\n0.841650 0.866871 0.275903 O\n0.341650 0.133129 0.224097 O\n0.158350 0.633129 0.775903 O\n0.658350 0.366871 0.724097 O\n0.158350 0.133129 0.724097 O\n0.658350 0.866871 0.775903 O\n0.841650 0.366871 0.224097 O\n0.341650 0.633129 0.275903 O\n0.152824 0.266668 0.384208 O\n0.652824 0.733332 0.115792 O\n0.847176 0.233332 0.884208 O\n0.347176 0.766668 0.615792 O\n0.847176 0.733332 0.615792 O\n0.347176 0.266668 0.884208 O\n0.152824 0.766668 0.115792 O\n0.652824 0.233332 0.384208 O\n0.515487 0.148488 0.125972 O\n0.015487 0.851512 0.374028 O\n0.484513 0.351512 0.625973 O\n0.984513 0.648488 0.874027 O\n0.484513 0.851512 0.874027 O\n0.984513 0.148488 0.625973 O\n0.515487 0.648488 0.374028 O\n0.015487 0.351512 0.125972 O\n0.837190 0.345721 0.041743 O\n0.337190 0.654279 0.458257 O\n0.162810 0.154279 0.541743 O\n0.662810 0.845721 0.958257 O\n0.162810 0.654279 0.958257 O\n0.662810 0.345721 0.541743 O\n0.837190 0.845721 0.458257 O\n0.337190 0.154279 0.041743 O\n0.602245 0.418096 0.370229 O\n0.102245 0.581904 0.129771 O\n0.397755 0.081904 0.870229 O\n0.897755 0.918096 0.629771 O\n0.397755 0.581904 0.629771 O\n0.897755 0.418096 0.870229 O\n0.602245 0.918096 0.129771 O\n0.102245 0.081904 0.370229 O\n0.291215 0.639226 0.090291 O\n0.791215 0.360774 0.409709 O\n0.708785 0.860774 0.590291 O\n0.208785 0.139226 0.909709 O\n0.708785 0.360774 0.909709 O\n0.208785 0.639226 0.590291 O\n0.291215 0.139226 0.409709 O\n0.791215 0.860774 0.090291 O\n0.362203 0.444561 0.814272 O\n0.862203 0.555439 0.685728 O\n0.637797 0.055439 0.314272 O\n0.137797 0.944561 0.185728 O\n0.637797 0.555439 0.185728 O\n0.137797 0.444561 0.314272 O\n0.362203 0.944561 0.685728 O\n0.862203 0.055439 0.814272 O\n0.601655 0.698960 0.846809 O\n0.101655 0.301040 0.653191 O\n0.398345 0.801040 0.346809 O\n0.898345 0.198960 0.153191 O\n0.398345 0.301040 0.153191 O\n0.898345 0.698960 0.346809 O\n0.601655 0.198960 0.653191 O\n0.101655 0.801040 0.846809 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Mn",
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],
"chemical_system": "Mn-O-Rb-Si",
"density": 2.808244764642186,
"density_atomic": 0.06058330174815928,
"volume": 2640.991748272639,
"volume_molar": 9.9402650338102,
"formula_full": "Rb16 Mn8 Si40 O96",
"formula_reduced": "Rb2MnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1263.29743287,
"energy_per_atom": -7.8956089554375,
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"formation_energy": null,
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"band_gap": 3.1643,
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"total_magnetization": 39.9999983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.105000Z",
"spacegroup": 61
},
{
"id": "mp-1177475",
"created_at": "2022-09-04T14:48:07.579344Z",
"structure_string": "Li40 Mn10 P20 O90\n1.0\n12.639972 0.000000 -0.276407\n0.000000 7.113216 0.000000\n-2.339501 0.000000 19.259318\nLi Mn P O\n40 10 20 90\ndirect\n0.093865 0.515147 0.949167 Li\n0.086277 0.274613 0.828450 Li\n0.104193 0.014592 0.701123 Li\n0.106998 0.788073 0.562505 Li\n0.093865 0.484853 0.449167 Li\n0.086277 0.725387 0.328450 Li\n0.104193 0.985408 0.201123 Li\n0.106998 0.211927 0.062505 Li\n0.294679 0.786280 0.978150 Li\n0.299635 0.955291 0.837894 Li\n0.303961 0.542621 0.846352 Li\n0.293802 0.953341 0.642278 Li\n0.294679 0.213720 0.478150 Li\n0.299635 0.044709 0.337894 Li\n0.303961 0.457379 0.346352 Li\n0.293802 0.046659 0.142278 Li\n0.515678 0.259888 0.867615 Li\n0.500000 0.572506 0.750000 Li\n0.484322 0.259888 0.632385 Li\n0.500000 0.000000 0.500000 Li\n0.515678 0.740112 0.367615 Li\n0.500000 0.427494 0.250000 Li\n0.484322 0.740112 0.132385 Li\n0.500000 0.000000 0.000000 Li\n0.706198 0.953341 0.857722 Li\n0.696039 0.542621 0.653648 Li\n0.700365 0.955291 0.662106 Li\n0.705321 0.786280 0.521850 Li\n0.706198 0.046659 0.357722 Li\n0.696039 0.457379 0.153648 Li\n0.700365 0.044709 0.162106 Li\n0.705321 0.213720 0.021850 Li\n0.893002 0.788073 0.937495 Li\n0.895807 0.014592 0.798877 Li\n0.913723 0.274613 0.671550 Li\n0.906135 0.515147 0.550833 Li\n0.893002 0.211927 0.437495 Li\n0.895807 0.985408 0.298877 Li\n0.913723 0.725387 0.171550 Li\n0.906135 0.484853 0.050833 Li\n0.100559 0.539294 0.698453 Mn\n0.100559 0.460706 0.198453 Mn\n0.297635 0.519904 0.597661 Mn\n0.297635 0.480096 0.097661 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.702365 0.519904 0.902339 Mn\n0.702365 0.480096 0.402339 Mn\n0.899441 0.539294 0.801547 Mn\n0.899441 0.460706 0.301547 Mn\n0.100561 0.800384 0.833489 P\n0.099186 0.244748 0.568866 P\n0.100561 0.199616 0.333489 P\n0.099186 0.755252 0.068866 P\n0.293165 0.256730 0.954010 P\n0.304495 0.280459 0.739739 P\n0.293165 0.743270 0.454010 P\n0.304495 0.719541 0.239739 P\n0.505229 0.793704 0.874004 P\n0.494771 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{
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"structure_string": "Ba8 Na32 Cu24 F96\n1.0\n-8.127937 8.127937 8.127937\n8.127937 -8.127937 8.127937\n8.127937 8.127937 -8.127937\nBa Na Cu F\n8 32 24 96\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.251896 0.251896 0.251896 Na\n0.250000 0.774462 0.524462 Na\n0.751896 0.500000 0.000000 Na\n0.748104 0.748104 0.748104 Na\n0.750000 0.225538 0.475538 Na\n0.504460 0.254460 0.250000 Na\n0.248104 0.500000 0.000000 Na\n0.000000 0.751896 0.500000 Na\n0.004460 0.754460 0.250000 Na\n0.754460 0.250000 0.004460 Na\n0.250000 0.274462 0.024462 Na\n0.995540 0.245540 0.750000 Na\n0.475538 0.750000 0.225538 Na\n0.750000 0.495540 0.745540 Na\n0.975538 0.750000 0.725538 Na\n0.274462 0.024462 0.250000 Na\n0.024462 0.250000 0.274462 Na\n0.000000 0.248104 0.500000 Na\n0.750000 0.995540 0.245540 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Cu\n0.001145 0.751234 0.999727 Cu\n0.751508 0.251234 0.250089 Cu\n0.001419 0.500273 0.251508 Cu\n0.749911 0.248492 0.748766 Cu\n0.250089 0.751508 0.251234 Cu\n0.138767 0.392127 0.051832 F\n0.413064 0.253360 0.361233 F\n0.392127 0.051832 0.138767 F\n0.262252 0.347759 0.895657 F\n0.654385 0.416767 0.548184 F\n0.107873 0.246640 0.659705 F\n0.047898 0.633404 0.395657 F\n0.916221 0.554764 0.659182 F\n0.340818 0.083779 0.445236 F\n0.845615 0.393799 0.762382 F\n0.361457 0.416221 0.757039 F\n0.737618 0.131417 0.083233 F\n0.242961 0.638543 0.583779 F\n0.159705 0.913064 0.551832 F\n0.652241 0.104343 0.737748 F\n0.104343 0.737748 0.652241 F\n0.659182 0.916221 0.554764 F\n0.916767 0.262382 0.868583 F\n0.131417 0.083233 0.737618 F\n0.051832 0.138767 0.392127 F\n0.895582 0.054764 0.138543 F\n0.948168 0.861233 0.607873 F\n0.083779 0.445236 0.340818 F\n0.452102 0.847759 0.585506 F\n0.952102 0.366596 0.604343 F\n0.152241 0.414494 0.547898 F\n0.585506 0.452102 0.847759 F\n0.753360 0.340295 0.892127 F\n0.914494 0.762252 0.866596 F\n0.361233 0.413064 0.253360 F\n0.138543 0.895582 0.054764 F\n0.945236 0.861457 0.104418 F\n0.416767 0.548184 0.654385 F\n0.416221 0.757039 0.361457 F\n0.913064 0.551832 0.159705 F\n0.548184 0.654385 0.416767 F\n0.083233 0.737618 0.131417 F\n0.604418 0.742961 0.159182 F\n0.866596 0.914494 0.762252 F\n0.253360 0.361233 0.413064 F\n0.104418 0.945236 0.861457 F\n0.086936 0.448168 0.840295 F\n0.395582 0.257039 0.840818 F\n0.237618 0.154385 0.606201 F\n0.237748 0.133404 0.085506 F\n0.951816 0.368583 0.106201 F\n0.737748 0.652241 0.104343 F\n0.631417 0.893799 0.048184 F\n0.638543 0.583779 0.242961 F\n0.847759 0.585506 0.452102 F\n0.445236 0.340818 0.083779 F\n0.246640 0.659705 0.107873 F\n0.633404 0.395657 0.047898 F\n0.154385 0.606201 0.237618 F\n0.347759 0.895657 0.262252 F\n0.551832 0.159705 0.913064 F\n0.840818 0.395582 0.257039 F\n0.586936 0.746640 0.638767 F\n0.606201 0.237618 0.154385 F\n0.861233 0.607873 0.948168 F\n0.340295 0.892127 0.753360 F\n0.451816 0.345615 0.583233 F\n0.583779 0.242961 0.638543 F\n0.448168 0.840295 0.086936 F\n0.583233 0.451816 0.345615 F\n0.257039 0.840818 0.395582 F\n0.762252 0.866596 0.914494 F\n0.106201 0.951816 0.368583 F\n0.861457 0.104418 0.945236 F\n0.366596 0.604343 0.952102 F\n0.054764 0.138543 0.895582 F\n0.746640 0.638767 0.586936 F\n0.895657 0.262252 0.347759 F\n0.659705 0.107873 0.246640 F\n0.345615 0.583233 0.451816 F\n0.262382 0.868583 0.916767 F\n0.892127 0.753360 0.340295 F\n0.393799 0.762382 0.845615 F\n0.085506 0.237748 0.133404 F\n0.048184 0.631417 0.893799 F\n0.414494 0.547898 0.152241 F\n0.604343 0.952102 0.366596 F\n0.159182 0.604418 0.742961 F\n0.368583 0.106201 0.951816 F\n0.638767 0.586936 0.746640 F\n0.547898 0.152241 0.414494 F\n0.893799 0.048184 0.631417 F\n0.742961 0.159182 0.604418 F\n0.607873 0.948168 0.861233 F\n0.762382 0.845615 0.393799 F\n0.395657 0.047898 0.633404 F\n0.868583 0.916767 0.262382 F\n0.554764 0.659182 0.916221 F\n0.757039 0.361457 0.416221 F\n0.840295 0.086936 0.448168 F\n0.133404 0.085506 0.237748 F\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Cu",
"F"
],
"chemical_system": "Ba-Cu-F-Na",
"density": 4.007277166904394,
"density_atomic": 0.07449360729854496,
"volume": 2147.835308320815,
"volume_molar": 8.084104097503717,
"formula_full": "Ba8 Na32 Cu24 F96",
"formula_reduced": "BaNa4Cu3F12",
"formula_anonymous": "AB3C4D12",
"energy": -763.41378738,
"energy_per_atom": -4.771336171125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -719.06178738,
"band_gap": 0.1595999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0854009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.200000Z",
"spacegroup": 206
}
]
}