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{
"id": "mp-730082",
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"structure_string": "Na5 Ti7 Al1 P12 O48\n1.0\n8.609199 0.000000 0.000000\n-4.295441 7.741457 0.000000\n-0.050151 -4.775514 14.112810\nNa Ti Al P O\n5 7 1 12 48\ndirect\n0.004343 0.000497 0.000326 Na\n0.750045 0.999523 0.750146 Na\n0.500584 0.000179 0.499783 Na\n0.243503 0.997425 0.252381 Na\n0.699819 0.148885 0.051192 Na\n0.927208 0.712037 0.927694 Ti\n0.820547 0.287844 0.823104 Ti\n0.429033 0.711711 0.426901 Ti\n0.322905 0.291355 0.321400 Ti\n0.679837 0.711472 0.676543 Ti\n0.572620 0.289785 0.572399 Ti\n0.166041 0.698863 0.180105 Ti\n0.079201 0.294260 0.073008 Al\n0.481604 0.213141 0.768463 P\n0.337715 0.500001 0.625047 P\n0.549103 0.780474 0.982438 P\n0.945133 0.213747 0.518265 P\n0.168943 0.503220 0.874675 P\n0.981628 0.210256 0.266361 P\n0.018805 0.787216 0.731361 P\n0.838168 0.494770 0.124241 P\n0.056518 0.787382 0.481122 P\n0.434337 0.213892 0.019073 P\n0.660845 0.499393 0.375204 P\n0.525863 0.793218 0.229417 P\n0.969608 0.582818 0.747912 O\n0.559548 0.212768 0.933956 O\n0.217257 0.015347 0.859618 O\n0.004799 0.358862 0.861691 O\n0.642752 0.204255 0.780781 O\n0.534747 0.212720 0.682970 O\n0.400348 0.658072 0.538175 O\n0.069187 0.342564 0.712088 O\n0.670985 0.984940 0.890811 O\n0.131949 0.416783 0.502399 O\n0.750229 0.204507 0.530768 O\n0.113403 0.638339 0.891429 O\n0.386261 0.360930 0.608963 O\n0.472478 0.586757 0.246898 O\n0.748399 0.794282 0.969139 O\n0.364063 0.580578 0.998718 O\n0.828986 0.014931 0.609546 O\n0.062748 0.213093 0.432819 O\n0.434487 0.660139 0.787463 O\n0.717733 0.015500 0.359058 O\n0.098400 0.342173 0.963789 O\n0.507393 0.361294 0.358615 O\n0.142318 0.204980 0.280607 O\n0.035526 0.213618 0.181428 O\n0.965208 0.787056 0.817141 O\n0.857622 0.795685 0.719092 O\n0.492812 0.638550 0.641322 O\n0.900356 0.656925 0.038173 O\n0.283091 0.985038 0.640440 O\n0.570731 0.342879 0.211321 O\n0.937968 0.787008 0.566890 O\n0.171162 0.985290 0.390182 O\n0.631563 0.413206 0.002895 O\n0.244063 0.206924 0.031428 O\n0.530069 0.416661 0.752397 O\n0.614084 0.639241 0.391097 O\n0.884566 0.356441 0.107574 O\n0.249835 0.795499 0.469453 O\n0.868198 0.583528 0.497729 O\n0.329647 0.017041 0.108921 O\n0.931000 0.657919 0.288325 O\n0.600123 0.342401 0.461716 O\n0.466167 0.787367 0.316747 O\n0.364657 0.803252 0.216100 O\n0.992595 0.636468 0.140949 O\n0.787516 0.994505 0.137482 O\n0.442974 0.792764 0.066168 O\n0.030040 0.415557 0.252163 O\n",
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"formula_full": "Na5 Ti7 Al1 P12 O48",
"formula_reduced": "Na5Ti7Al(PO4)12",
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},
{
"id": "mp-1211933",
"created_at": "2022-09-04T14:41:19.481240Z",
"structure_string": "Mo8 P9 Br1 N12 O56\n1.0\n9.906669 0.000000 0.000000\n0.000000 9.906669 0.000000\n0.000000 0.000000 15.236341\nMo P Br N O\n8 9 1 12 56\ndirect\n0.148264 0.618525 0.303983 Mo\n0.851736 0.381475 0.303983 Mo\n0.618525 0.851736 0.696017 Mo\n0.381475 0.148264 0.696017 Mo\n0.355056 0.121213 0.338528 Mo\n0.644944 0.878787 0.338528 Mo\n0.121213 0.644944 0.661472 Mo\n0.878787 0.355056 0.661472 Mo\n0.150354 0.313079 0.194277 P\n0.849646 0.686921 0.194277 P\n0.313079 0.849646 0.805723 P\n0.686921 0.150354 0.805723 P\n0.641617 0.156941 0.200369 P\n0.358383 0.843059 0.200369 P\n0.156941 0.358383 0.799631 P\n0.843059 0.641617 0.799631 P\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 Br\n0.178025 0.326011 0.504478 N\n0.821975 0.673989 0.504478 N\n0.326011 0.821975 0.495522 N\n0.673989 0.178025 0.495522 N\n0.000000 0.000000 0.277181 N\n0.000000 0.000000 0.722819 N\n0.290063 0.561732 0.009344 N\n0.709937 0.438268 0.009344 N\n0.561732 0.709937 0.990656 N\n0.438268 0.290063 0.990656 N\n0.500000 0.500000 0.248668 N\n0.500000 0.500000 0.751332 N\n0.633958 0.131093 0.100519 O\n0.366042 0.868907 0.100519 O\n0.131093 0.366042 0.899481 O\n0.868907 0.633958 0.899481 O\n0.244024 0.085176 0.424367 O\n0.755976 0.914824 0.424367 O\n0.085176 0.755976 0.575633 O\n0.914824 0.244024 0.575633 O\n0.702229 0.037083 0.250187 O\n0.297771 0.962917 0.250187 O\n0.037083 0.297771 0.749813 O\n0.962917 0.702229 0.749813 O\n0.490544 0.182732 0.221174 O\n0.509456 0.817268 0.221174 O\n0.182732 0.509456 0.778826 O\n0.817268 0.490544 0.778826 O\n0.277695 0.713006 0.220604 O\n0.722305 0.286994 0.220604 O\n0.713006 0.722305 0.779396 O\n0.286994 0.277695 0.779396 O\n0.000000 0.500000 0.632289 O\n0.500000 0.000000 0.367711 O\n0.196482 0.460277 0.208293 O\n0.803518 0.539723 0.208293 O\n0.460277 0.803518 0.791707 O\n0.539723 0.196482 0.791707 O\n0.193314 0.278338 0.099361 O\n0.806686 0.721662 0.099361 O\n0.278338 0.806686 0.900639 O\n0.721662 0.193314 0.900639 O\n0.266800 0.560226 0.378528 O\n0.733200 0.439774 0.378528 O\n0.560226 0.733200 0.621472 O\n0.439774 0.266800 0.621472 O\n0.000000 0.500000 0.332485 O\n0.500000 0.000000 0.667515 O\n0.004371 0.700355 0.203729 O\n0.995629 0.299645 0.203729 O\n0.700355 0.995629 0.796271 O\n0.299645 0.004371 0.796271 O\n0.216320 0.218689 0.261930 O\n0.783680 0.781311 0.261930 O\n0.218689 0.783680 0.738070 O\n0.781311 0.216320 0.738070 O\n0.428991 0.271481 0.376079 O\n0.571009 0.728519 0.376079 O\n0.271481 0.571009 0.623921 O\n0.728519 0.428991 0.623921 O\n0.232036 0.099229 0.640129 O\n0.767964 0.900771 0.640129 O\n0.099229 0.767964 0.359871 O\n0.900771 0.232036 0.359871 O\n0.118461 0.023614 0.064151 O\n0.881539 0.976386 0.064151 O\n0.023614 0.881539 0.935849 O\n0.976386 0.118461 0.935849 O\n",
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{
"id": "mp-706342",
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"structure_string": "Na4 Ca34 V4 P28 O112\n1.0\n10.440626 0.000000 0.000000\n-5.204410 12.847732 0.000000\n-0.005204 -4.250410 17.575638\nNa Ca V P O\n4 34 4 28 112\ndirect\n0.850028 0.719828 0.088894 Na\n0.814418 0.629528 0.269189 Na\n0.401198 0.219714 0.140358 Na\n0.067616 0.129383 0.022843 Na\n0.279214 0.000307 0.898922 Ca\n0.515624 0.002121 0.688590 Ca\n0.704837 0.999468 0.913241 Ca\n0.349739 0.720031 0.590973 Ca\n0.070930 0.718457 0.891266 Ca\n0.976154 0.501630 0.649272 Ca\n0.658373 0.718912 0.880768 Ca\n0.193190 0.398399 0.538363 Ca\n0.910547 0.399792 0.833968 Ca\n0.237473 0.503763 0.938917 Ca\n0.540270 0.501586 0.663944 Ca\n0.899013 0.220130 0.639720 Ca\n0.494889 0.399640 0.828131 Ca\n0.311029 0.220228 0.629482 Ca\n0.775462 0.002254 0.398340 Ca\n0.121515 0.222120 0.837459 Ca\n0.015142 0.997359 0.189139 Ca\n0.213311 0.002998 0.412895 Ca\n0.737877 0.899041 0.583885 Ca\n0.566002 0.721886 0.390890 Ca\n0.155231 0.899368 0.577826 Ca\n0.955720 0.898360 0.788531 Ca\n0.472209 0.497956 0.146203 Ca\n0.165704 0.721640 0.381144 Ca\n0.692506 0.399948 0.038996 Ca\n0.408819 0.396262 0.331739 Ca\n0.733782 0.498660 0.440202 Ca\n0.042616 0.500953 0.161471 Ca\n0.995079 0.397739 0.326850 Ca\n0.804434 0.220000 0.131067 Ca\n0.618014 0.218448 0.339828 Ca\n0.238217 0.899185 0.083765 Ca\n0.653699 0.896627 0.077569 Ca\n0.455316 0.899015 0.287672 Ca\n0.596009 0.192927 0.865729 V\n0.096998 0.193169 0.365177 V\n0.846722 0.693529 0.616379 V\n0.346800 0.692706 0.114872 V\n0.946126 0.891803 0.981742 P\n0.370154 0.289016 0.961434 P\n0.661165 0.287802 0.704864 P\n0.900774 0.288268 0.978396 P\n0.446864 0.893777 0.482492 P\n0.167480 0.787934 0.711003 P\n0.376714 0.787864 0.954830 P\n0.637707 0.787914 0.728375 P\n0.870595 0.287828 0.460909 P\n0.161489 0.288122 0.204213 P\n0.196759 0.393524 0.732202 P\n0.399818 0.288106 0.478257 P\n0.032273 0.102856 0.522278 P\n0.819463 0.103166 0.774444 P\n0.668594 0.787933 0.211311 P\n0.303061 0.102845 0.754904 P\n0.876983 0.788549 0.454671 P\n0.137516 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},
{
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"structure_string": "Li4 Ti3 Fe2 Co3 O16\n1.0\n5.775883 -0.044519 0.011883\n-2.926764 5.042773 -0.004664\n0.018730 0.001890 9.530682\nLi Ti Fe Co O\n4 3 2 3 16\ndirect\n0.339821 0.667980 0.889688 Li\n0.979183 0.989570 0.994861 Li\n0.989159 0.991640 0.498080 Li\n0.672289 0.336183 0.396452 Li\n0.175107 0.834109 0.215685 Ti\n0.174840 0.341088 0.215059 Ti\n0.345652 0.173107 0.717713 Ti\n0.332986 0.670986 0.493835 Fe\n0.675196 0.339731 0.990177 Fe\n0.656186 0.828246 0.213224 Co\n0.830401 0.660299 0.713155 Co\n0.831081 0.168326 0.712269 Co\n0.163563 0.839884 0.601242 O\n0.036256 0.517501 0.335461 O\n0.328068 0.664652 0.100509 O\n0.991528 0.995400 0.310644 O\n0.991468 0.996261 0.808911 O\n0.155031 0.321837 0.603372 O\n0.485808 0.965708 0.338291 O\n0.484656 0.519510 0.339337 O\n0.326925 0.163267 0.099473 O\n0.677229 0.845014 0.610140 O\n0.520198 0.482616 0.838094 O\n0.526618 0.036386 0.835118 O\n0.673160 0.335920 0.604541 O\n0.836844 0.674894 0.103563 O\n0.964011 0.478032 0.825912 O\n0.836738 0.162150 0.103039 O\n",
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"id": "mp-732039",
"created_at": "2022-09-04T14:41:23.035389Z",
"structure_string": "Mo2 H16 N4 O10 F4\n1.0\n-5.956646 0.000000 0.000000\n-0.011866 -7.621320 0.000000\n2.742899 0.978100 8.314198\nMo H N O F\n2 16 4 10 4\ndirect\n0.849466 0.754257 0.742401 Mo\n0.150534 0.245743 0.257599 Mo\n0.680417 0.284859 0.478756 H\n0.319583 0.715141 0.521244 H\n0.838080 0.177843 0.636107 H\n0.161920 0.822157 0.363893 H\n0.573095 0.338805 0.937816 H\n0.426905 0.661195 0.062184 H\n0.940861 0.379116 0.609388 H\n0.059139 0.620884 0.390612 H\n0.450929 0.782252 0.926282 H\n0.549071 0.217748 0.073718 H\n0.542799 0.862329 0.116797 H\n0.457201 0.137671 0.883203 H\n0.501277 0.618177 0.369533 H\n0.498723 0.381823 0.630467 H\n0.781987 0.710133 0.005202 H\n0.218013 0.289867 0.994798 H\n0.790179 0.302439 0.598294 N\n0.209821 0.697561 0.401706 N\n0.536714 0.751191 0.039224 N\n0.463286 0.248809 0.960776 N\n0.961004 0.960988 0.658110 O\n0.038996 0.039012 0.341890 O\n0.024044 0.972251 0.834973 O\n0.975956 0.027749 0.165027 O\n0.918127 0.694008 0.951593 O\n0.081873 0.305992 0.048407 O\n0.673723 0.399828 0.697387 O\n0.326277 0.600172 0.302613 O\n0.550437 0.793225 0.712261 O\n0.449563 0.206775 0.287739 O\n0.734686 0.661986 0.493660 F\n0.265314 0.338014 0.506340 F\n0.092199 0.585758 0.713477 F\n0.907801 0.414242 0.286523 F\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "F-H-Mo-N-O",
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"density_atomic": 0.09537842574052567,
"volume": 377.443847709722,
"volume_molar": 6.313944388622081,
"formula_full": "Mo2 H16 N4 O10 F4",
"formula_reduced": "MoH8N2O5F2",
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"energy_above_hull": null,
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"energy_uncorrected": -189.40686779,
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"updated_at": "2021-11-28T01:35:18.652000Z",
"spacegroup": 2
},
{
"id": "mp-1177363",
"created_at": "2022-09-04T14:41:16.939826Z",
"structure_string": "Li4 Mn3 Sn3 Sb2 O16\n1.0\n3.125249 5.460491 0.000000\n-3.125249 5.460491 0.000000\n0.000000 0.202803 9.951998\nLi Mn Sn Sb O\n4 3 3 2 16\ndirect\n0.661982 0.661982 0.101656 Li\n0.992714 0.992714 0.019799 Li\n0.993967 0.993967 0.505417 Li\n0.326549 0.326549 0.591317 Li\n0.830615 0.830615 0.787687 Mn\n0.173832 0.661805 0.290412 Mn\n0.661805 0.173832 0.290412 Mn\n0.339752 0.831825 0.786960 Sn\n0.831825 0.339752 0.786960 Sn\n0.173334 0.173334 0.286206 Sn\n0.672606 0.672606 0.509085 Sb\n0.342938 0.342938 0.019385 Sb\n0.346022 0.833638 0.410559 O\n0.518999 0.518999 0.653736 O\n0.658858 0.658858 0.897877 O\n0.005556 0.005556 0.691749 O\n0.008880 0.008880 0.201378 O\n0.833638 0.346022 0.410559 O\n0.511511 0.956053 0.650796 O\n0.956053 0.511511 0.650796 O\n0.167318 0.167318 0.901225 O\n0.831774 0.831774 0.414148 O\n0.039208 0.474245 0.141449 O\n0.474245 0.039208 0.141449 O\n0.325675 0.325675 0.396522 O\n0.174776 0.664417 0.905142 O\n0.480946 0.480946 0.144303 O\n0.664417 0.174776 0.905142 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Sn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb-Sn",
"density": 5.124415498329515,
"density_atomic": 0.08243306255992239,
"volume": 339.669534656027,
"volume_molar": 7.305491962793902,
"formula_full": "Li4 Mn3 Sn3 Sb2 O16",
"formula_reduced": "Li4Mn3Sn3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -193.21329157,
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"energy_uncorrected": -177.21729157,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.769000Z",
"spacegroup": 8
},
{
"id": "mp-1201319",
"created_at": "2022-09-04T14:41:22.761336Z",
"structure_string": "Co4 C4 Br4 N16 O12\n1.0\n8.243940 0.000000 0.000000\n0.000000 4.505530 0.000000\n0.000000 0.000000 15.046411\nCo C Br N O\n4 4 4 16 12\ndirect\n0.385052 0.250000 0.615169 Co\n0.114948 0.250000 0.115169 Co\n0.614948 0.750000 0.384831 Co\n0.885052 0.750000 0.884831 Co\n0.730675 0.250000 0.546962 C\n0.769325 0.250000 0.046962 C\n0.269325 0.750000 0.453038 C\n0.230675 0.750000 0.953038 C\n0.083851 0.250000 0.714422 Br\n0.416149 0.250000 0.214422 Br\n0.916149 0.750000 0.285578 Br\n0.583851 0.750000 0.785578 Br\n0.481380 0.250000 0.718684 N\n0.018620 0.250000 0.218684 N\n0.518620 0.750000 0.281316 N\n0.981380 0.750000 0.781316 N\n0.202326 0.250000 0.986277 N\n0.297674 0.250000 0.486277 N\n0.797674 0.750000 0.013723 N\n0.702326 0.750000 0.513723 N\n0.241091 0.992362 0.652554 N\n0.258909 0.507638 0.152554 N\n0.758909 0.492362 0.347446 N\n0.741091 0.007638 0.847446 N\n0.758909 0.007638 0.347446 N\n0.741091 0.492362 0.847446 N\n0.241091 0.507638 0.652554 N\n0.258909 0.992362 0.152554 N\n0.868047 0.250000 0.521868 O\n0.631953 0.250000 0.021868 O\n0.131953 0.750000 0.478132 O\n0.368047 0.750000 0.978132 O\n0.630520 0.005862 0.561853 O\n0.869480 0.494138 0.061853 O\n0.369480 0.505862 0.438147 O\n0.130520 0.994138 0.938147 O\n0.369480 0.994138 0.438147 O\n0.130520 0.505862 0.938147 O\n0.630520 0.494138 0.561853 O\n0.869480 0.005862 0.061853 O\n",
"nsites": 40,
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"elements": [
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"C",
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"O"
],
"chemical_system": "Br-C-Co-N-O",
"density": 3.0291383690219997,
"density_atomic": 0.07157252891121009,
"volume": 558.8736434005614,
"volume_molar": 8.414039369030565,
"formula_full": "Co4 C4 Br4 N16 O12",
"formula_reduced": "CoCBrN4O3",
"formula_anonymous": "ABCD3E4",
"energy": -239.37222488,
"energy_per_atom": -5.984305622,
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"updated_at": "2021-11-28T01:35:19.883000Z",
"spacegroup": 62
}
]
}