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{
"id": "mp-1176615",
"created_at": "2022-09-04T14:48:06.947038Z",
"structure_string": "Li2 Mn2 V2 P8 O28\n1.0\n7.040973 0.000000 0.000000\n0.284817 8.181593 0.000000\n3.078347 0.030797 9.195851\nLi Mn V P O\n2 2 2 8 28\ndirect\n0.328930 0.862618 0.584572 Li\n0.671087 0.357754 0.912935 Li\n0.733628 0.007154 0.390966 Mn\n0.721644 0.992522 0.896460 Mn\n0.275096 0.505767 0.108984 V\n0.280659 0.495507 0.601368 V\n0.481998 0.175656 0.199970 P\n0.909999 0.780472 0.110075 P\n0.087208 0.286898 0.391524 P\n0.515200 0.678859 0.302368 P\n0.477030 0.177576 0.702843 P\n0.907594 0.780956 0.609741 P\n0.091113 0.291185 0.893919 P\n0.516420 0.681767 0.799296 P\n0.161242 0.340509 0.022006 O\n0.105117 0.677717 0.069210 O\n0.529622 0.038661 0.088249 O\n0.486182 0.344967 0.124884 O\n0.393870 0.661459 0.195303 O\n0.093735 0.439812 0.294548 O\n0.252542 0.152789 0.299682 O\n0.745633 0.653028 0.204409 O\n0.910080 0.931725 0.200184 O\n0.609656 0.174658 0.301542 O\n0.488179 0.844189 0.375623 O\n0.472521 0.536029 0.411365 O\n0.155823 0.338614 0.521559 O\n0.111590 0.688475 0.571075 O\n0.893862 0.200208 0.441781 O\n0.855018 0.826920 0.472440 O\n0.517725 0.039051 0.592176 O\n0.481573 0.347739 0.633144 O\n0.393014 0.668691 0.692982 O\n0.099452 0.440945 0.792633 O\n0.248002 0.150803 0.803891 O\n0.750251 0.648648 0.701402 O\n0.907742 0.930732 0.703950 O\n0.609924 0.176468 0.801648 O\n0.494520 0.847893 0.865988 O\n0.480708 0.537477 0.907984 O\n0.888937 0.214673 0.938126 O\n0.861268 0.821578 0.969846 O\n",
"nsites": 42,
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"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
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"volume": 529.7396449203227,
"volume_molar": 7.595635018720482,
"formula_full": "Li2 Mn2 V2 P8 O28",
"formula_reduced": "LiMnV(P2O7)2",
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"energy": -331.02376115,
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"updated_at": "2021-11-28T01:38:26.842000Z",
"spacegroup": 1
},
{
"id": "mp-2323",
"created_at": "2022-09-04T14:48:06.646742Z",
"structure_string": "Be1 Cu1\n1.0\n2.688247 0.000000 0.000000\n0.000000 2.688247 0.000000\n0.000000 0.000000 2.688247\nBe Cu\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Be-Cu",
"density": 6.201946001251134,
"density_atomic": 0.10294908386310031,
"volume": 19.427079143895646,
"volume_molar": 5.849630258009993,
"formula_full": "Be1 Cu1",
"formula_reduced": "BeCu",
"formula_anonymous": "AB",
"energy": -8.03910815,
"energy_per_atom": -4.019554075,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:26.848000Z",
"spacegroup": 221
},
{
"id": "mp-1247609",
"created_at": "2022-09-04T14:48:03.573163Z",
"structure_string": "Ca32 Mn28 Al4 O82\n1.0\n10.927740 -0.001025 -0.198429\n0.002126 15.414254 -0.015243\n-0.192233 -0.009081 10.949759\nCa Mn Al O\n32 28 4 82\ndirect\n0.991129 0.118901 0.528561 Ca\n0.013185 0.116239 0.984386 Ca\n0.008566 0.611481 0.509169 Ca\n0.996795 0.609894 0.015393 Ca\n0.534540 0.130666 0.501054 Ca\n0.531289 0.122192 0.992740 Ca\n0.536209 0.630921 0.474013 Ca\n0.547226 0.631259 0.977928 Ca\n0.505226 0.356400 0.997308 Ca\n0.508759 0.358348 0.484638 Ca\n0.503968 0.890324 0.983617 Ca\n0.487133 0.886931 0.505103 Ca\n0.964496 0.380040 0.002851 Ca\n0.957467 0.389729 0.520900 Ca\n0.976703 0.880805 0.987834 Ca\n0.958446 0.868697 0.528954 Ca\n0.239115 0.376959 0.257881 Ca\n0.227520 0.389208 0.769032 Ca\n0.256571 0.892224 0.259463 Ca\n0.243319 0.891693 0.763650 Ca\n0.735562 0.366143 0.245369 Ca\n0.747190 0.360514 0.754559 Ca\n0.752076 0.883876 0.249791 Ca\n0.728192 0.884145 0.756527 Ca\n0.275814 0.133264 0.228101 Ca\n0.263271 0.120239 0.757564 Ca\n0.227872 0.618161 0.246492 Ca\n0.227237 0.615378 0.739003 Ca\n0.736694 0.127276 0.246172 Ca\n0.767728 0.117280 0.758964 Ca\n0.785605 0.622097 0.255688 Ca\n0.777598 0.622988 0.753720 Ca\n0.024659 0.988314 0.255556 Mn\n0.997843 0.997133 0.751321 Mn\n0.994950 0.492530 0.263531 Mn\n0.991515 0.497748 0.757608 Mn\n0.488455 0.004959 0.746102 Mn\n0.508230 0.490593 0.228841 Mn\n0.508617 0.487646 0.726475 Mn\n0.252474 0.002991 0.004159 Mn\n0.239466 0.497133 0.018663 Mn\n0.244356 0.496812 0.515704 Mn\n0.754630 0.000272 0.004843 Mn\n0.732885 0.997238 0.507404 Mn\n0.743970 0.499462 0.997924 Mn\n0.739019 0.501527 0.494328 Mn\n0.241492 0.242007 0.467643 Mn\n0.267539 0.735399 0.955482 Mn\n0.264870 0.748519 0.454826 Mn\n0.762353 0.245460 0.005633 Mn\n0.756460 0.246875 0.500209 Mn\n0.760048 0.750688 0.006575 Mn\n0.749145 0.748452 0.504471 Mn\n0.005065 0.250130 0.764378 Mn\n0.995250 0.754965 0.268488 Mn\n0.991838 0.750593 0.762579 Mn\n0.500385 0.244541 0.246628 Mn\n0.511652 0.244707 0.756297 Mn\n0.519583 0.762067 0.251885 Mn\n0.511221 0.750110 0.746158 Mn\n0.511479 0.999518 0.230635 Al\n0.221158 0.001153 0.518184 Al\n0.275970 0.250887 0.979846 Al\n0.982674 0.264891 0.280111 Al\n0.621902 0.262090 0.117108 O\n0.611580 0.264170 0.612439 O\n0.585088 0.765092 0.093799 O\n0.578876 0.759865 0.580810 O\n0.399070 0.220479 0.386559 O\n0.410096 0.227565 0.895141 O\n0.403098 0.699760 0.339933 O\n0.397592 0.684149 0.849242 O\n0.894627 0.214537 0.392638 O\n0.904278 0.235666 0.909843 O\n0.907927 0.731704 0.427987 O\n0.916549 0.736100 0.925950 O\n0.135923 0.232183 0.298366 O\n0.173023 0.247930 0.828242 O\n0.166856 0.756286 0.289169 O\n0.165474 0.748930 0.804120 O\n0.642331 0.229622 0.363415 O\n0.661859 0.227818 0.861858 O\n0.660757 0.724301 0.345296 O\n0.660337 0.731270 0.856392 O\n0.360866 0.266266 0.138740 O\n0.885270 0.264260 0.147451 O\n0.876275 0.269401 0.631540 O\n0.856117 0.774986 0.157623 O\n0.841238 0.772461 0.657402 O\n0.345286 0.499880 0.169410 O\n0.345330 0.498978 0.668518 O\n0.358120 0.996626 0.150787 O\n0.343280 0.994893 0.635388 O\n0.852056 0.478830 0.153985 O\n0.837478 0.480067 0.647481 O\n0.868930 0.006482 0.188302 O\n0.852018 0.980263 0.644042 O\n0.168402 0.019482 0.356366 O\n0.145953 0.011462 0.853798 O\n0.153722 0.509334 0.364828 O\n0.148336 0.511803 0.868116 O\n0.619618 0.019449 0.367079 O\n0.630756 0.015227 0.853284 O\n0.634365 0.529995 0.338815 O\n0.630101 0.529109 0.835625 O\n0.389450 0.020841 0.896529 O\n0.894040 0.010849 0.893422 O\n0.888990 0.518944 0.401321 O\n0.890359 0.513243 0.897218 O\n0.095984 0.468518 0.126365 O\n0.095343 0.482859 0.620855 O\n0.109198 0.977821 0.102010 O\n0.086092 0.978961 0.599767 O\n0.582769 0.493975 0.075279 O\n0.577444 0.493329 0.568135 O\n0.617819 0.978887 0.114835 O\n0.593260 0.986726 0.615299 O\n0.998902 0.375970 0.316436 O\n0.004169 0.372739 0.787767 O\n0.989040 0.878671 0.320810 O\n0.009704 0.874500 0.779423 O\n0.508325 0.370240 0.279644 O\n0.495637 0.369817 0.782331 O\n0.477169 0.885020 0.286887 O\n0.479965 0.877282 0.769804 O\n0.501826 0.121793 0.210322 O\n0.475924 0.130664 0.702889 O\n0.992966 0.124514 0.734088 O\n0.002920 0.626198 0.227556 O\n0.995697 0.628543 0.721289 O\n0.211351 0.148846 0.029289 O\n0.204997 0.130391 0.546895 O\n0.223468 0.628516 0.033854 O\n0.232013 0.631427 0.529168 O\n0.751701 0.122480 0.036152 O\n0.755370 0.119171 0.537490 O\n0.754292 0.626192 0.041217 O\n0.740427 0.626143 0.541892 O\n0.283367 0.373202 0.483626 O\n0.275580 0.375541 0.977413 O\n0.271653 0.878552 0.478105 O\n0.290151 0.853769 0.979734 O\n0.745396 0.375474 0.460771 O\n0.748531 0.372846 0.970120 O\n0.750928 0.876660 0.462094 O\n0.760977 0.876028 0.971720 O\n",
"nsites": 146,
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"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.819106014743935,
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"volume": 1843.82035878106,
"volume_molar": 7.605305299132358,
"formula_full": "Ca32 Mn28 Al4 O82",
"formula_reduced": "Ca16Mn14Al2O41",
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"energy": -1123.20007876,
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"updated_at": "2021-11-28T01:38:26.851000Z",
"spacegroup": 1
},
{
"id": "mp-1079832",
"created_at": "2022-09-04T14:47:58.707370Z",
"structure_string": "Sc4 Te4\n1.0\n2.058633 -3.565657 0.000000\n2.058633 3.565657 0.000000\n0.000000 0.000000 13.843522\nSc Te\n4 4\ndirect\n0.333333 0.666667 0.882683 Sc\n0.666667 0.333333 0.117317 Sc\n0.666667 0.333333 0.382683 Sc\n0.333333 0.666667 0.617317 Sc\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n",
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"formula_full": "Sc4 Te4",
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"spacegroup": 194
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{
"id": "mp-977112",
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"structure_string": "Na1 Sr1 O3\n1.0\n4.208330 0.000000 0.000000\n0.000000 4.208330 0.000000\n0.000000 0.000000 4.208330\nNa Sr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-770500",
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"structure_string": "Na12 Mn4 B8 S2 O32\n1.0\n0.000000 6.953954 6.953954\n6.953954 0.000000 6.953954\n6.953954 6.953954 0.000000\nNa Mn B S O\n12 4 8 2 32\ndirect\n0.967646 0.967646 0.532354 Na\n0.717646 0.282354 0.282354 Na\n0.967646 0.532354 0.967646 Na\n0.532354 0.967646 0.532354 Na\n0.717646 0.717646 0.282354 Na\n0.282354 0.717646 0.717646 Na\n0.532354 0.532354 0.967646 Na\n0.967646 0.532354 0.532354 Na\n0.717646 0.282354 0.717646 Na\n0.282354 0.717646 0.282354 Na\n0.532354 0.967646 0.967646 Na\n0.282354 0.282354 0.717646 Na\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.336054 0.991837 0.336054 B\n0.991837 0.336054 0.336054 B\n0.336054 0.336054 0.991837 B\n0.336054 0.336054 0.336054 B\n0.913946 0.913946 0.913946 B\n0.258163 0.913946 0.913946 B\n0.913946 0.913946 0.258163 B\n0.913946 0.258163 0.913946 B\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.942513 0.033971 0.265272 O\n0.758243 0.265272 0.033971 O\n0.216029 0.984728 0.307487 O\n0.307487 0.984728 0.491757 O\n0.687866 0.687866 0.687866 O\n0.984728 0.307487 0.216029 O\n0.984728 0.216029 0.491757 O\n0.687866 0.687866 0.936401 O\n0.936401 0.687866 0.687866 O\n0.491757 0.307487 0.984728 O\n0.216029 0.491757 0.984728 O\n0.687866 0.936401 0.687866 O\n0.491757 0.216029 0.307487 O\n0.984728 0.491757 0.307487 O\n0.216029 0.307487 0.491757 O\n0.942513 0.758243 0.033971 O\n0.307487 0.491757 0.216029 O\n0.033971 0.942513 0.758243 O\n0.265272 0.758243 0.942513 O\n0.758243 0.033971 0.942513 O\n0.562134 0.313599 0.562134 O\n0.033971 0.758243 0.265272 O\n0.758243 0.942513 0.265272 O\n0.562134 0.562134 0.313599 O\n0.313599 0.562134 0.562134 O\n0.265272 0.033971 0.758243 O\n0.265272 0.942513 0.033971 O\n0.562134 0.562134 0.562134 O\n0.942513 0.265272 0.758243 O\n0.033971 0.265272 0.942513 O\n0.491757 0.984728 0.216029 O\n0.307487 0.216029 0.984728 O\n",
"nsites": 58,
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"formula_full": "Na12 Mn4 B8 S2 O32",
"formula_reduced": "Na6Mn2B4SO16",
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"spacegroup": 203
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{
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"structure_string": "Mo2 N2\n1.0\n1.487531 -2.576480 0.000000\n1.487531 2.576480 0.000000\n0.000000 0.000000 6.255530\nMo N\n2 2\ndirect\n0.333333 0.666667 0.472206 Mo\n0.666667 0.333333 0.972206 Mo\n0.333333 0.666667 0.152994 N\n0.666667 0.333333 0.652994 N\n",
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{
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"structure_string": "Dy1 Tl3\n1.0\n4.778292 0.000000 0.000000\n0.000000 4.778292 0.000000\n0.000000 0.000000 4.778292\nDy Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n",
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