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{
"id": "mp-19459",
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"structure_string": "K8 Mg4 V8 O28\n1.0\n8.526081 0.000000 0.000000\n0.000000 8.526081 0.000000\n0.000000 0.000000 11.606977\nK Mg V O\n8 4 8 28\ndirect\n0.818452 0.818452 0.000000 K\n0.681548 0.318452 0.500000 K\n0.318452 0.681548 0.500000 K\n0.181548 0.181548 0.000000 K\n0.648130 0.351870 0.000000 K\n0.148130 0.148130 0.500000 K\n0.851870 0.851870 0.500000 K\n0.351870 0.648130 0.000000 K\n0.000000 0.500000 0.750000 Mg\n0.000000 0.500000 0.250000 Mg\n0.500000 0.000000 0.750000 Mg\n0.500000 0.000000 0.250000 Mg\n0.641936 0.641936 0.712907 V\n0.358064 0.358064 0.712907 V\n0.641936 0.641936 0.287093 V\n0.141936 0.858064 0.212907 V\n0.858064 0.141936 0.212907 V\n0.858064 0.141936 0.787093 V\n0.141936 0.858064 0.787093 V\n0.358064 0.358064 0.287093 V\n0.641126 0.641126 0.857805 O\n0.358874 0.358874 0.857805 O\n0.641126 0.641126 0.142195 O\n0.141126 0.858874 0.357805 O\n0.858874 0.141126 0.357805 O\n0.858874 0.141126 0.642195 O\n0.141126 0.858874 0.642195 O\n0.358874 0.358874 0.142195 O\n0.411023 0.175599 0.341347 O\n0.588977 0.824401 0.341347 O\n0.175599 0.411023 0.658653 O\n0.675599 0.088977 0.841347 O\n0.324401 0.911023 0.841347 O\n0.088977 0.675599 0.158653 O\n0.911023 0.324401 0.158653 O\n0.824401 0.588977 0.658653 O\n0.588977 0.824401 0.658653 O\n0.411023 0.175599 0.658653 O\n0.824401 0.588977 0.341347 O\n0.324401 0.911023 0.158653 O\n0.000000 0.000000 0.155817 O\n0.500000 0.500000 0.655817 O\n0.500000 0.500000 0.344183 O\n0.000000 0.000000 0.844183 O\n0.175599 0.411023 0.341347 O\n0.088977 0.675599 0.841347 O\n0.911023 0.324401 0.841347 O\n0.675599 0.088977 0.158653 O\n",
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{
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"structure_string": "Sm16 O12 F24\n1.0\n3.703916 0.000000 0.000000\n0.000000 4.681189 -0.046843\n0.000000 -0.700166 47.448139\nSm O F\n16 12 24\ndirect\n0.250000 0.099315 0.042041 Sm\n0.250000 0.171987 0.163255 Sm\n0.250000 0.193287 0.279265 Sm\n0.250000 0.214814 0.395560 Sm\n0.250000 0.248797 0.511444 Sm\n0.250000 0.292322 0.633261 Sm\n0.250000 0.343629 0.779103 Sm\n0.250000 0.135544 0.910398 Sm\n0.750000 0.659831 0.117035 Sm\n0.750000 0.705359 0.349364 Sm\n0.750000 0.686110 0.233126 Sm\n0.750000 0.733211 0.465536 Sm\n0.750000 0.766053 0.580868 Sm\n0.750000 0.816056 0.726874 Sm\n0.750000 0.725848 0.851410 Sm\n0.750000 0.667710 0.980245 Sm\n0.250000 0.766690 0.009061 O\n0.250000 0.666379 0.142648 O\n0.250000 0.691782 0.258981 O\n0.250000 0.709611 0.375248 O\n0.250000 0.739168 0.491393 O\n0.250000 0.676097 0.603290 O\n0.250000 0.716314 0.750155 O\n0.250000 0.884638 0.867073 O\n0.750000 0.163862 0.134769 O\n0.750000 0.188308 0.250352 O\n0.750000 0.207618 0.366654 O\n0.750000 0.237840 0.482586 O\n0.250000 0.801394 0.949011 F\n0.750000 0.359345 0.080509 F\n0.750000 0.866175 0.064883 F\n0.750000 0.428713 0.190730 F\n0.750000 0.445830 0.307064 F\n0.750000 0.593776 0.798449 F\n0.750000 0.933895 0.191345 F\n0.750000 0.951516 0.307361 F\n0.750000 0.467087 0.423611 F\n0.750000 0.505395 0.538843 F\n0.750000 0.159730 0.825539 F\n0.750000 0.478975 0.655035 F\n0.750000 0.972894 0.423374 F\n0.750000 0.011011 0.539235 F\n0.750000 0.064699 0.773128 F\n0.750000 0.986417 0.685977 F\n0.750000 0.269767 0.591302 F\n0.750000 0.324530 0.731425 F\n0.750000 0.365790 0.933690 F\n0.750000 0.987661 0.631523 F\n0.750000 0.158442 0.979880 F\n0.750000 0.336417 0.879980 F\n0.750000 0.335425 0.027705 F\n0.750000 0.851938 0.906408 F\n",
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"formula_full": "Sm16 O12 F24",
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"updated_at": "2021-11-28T01:40:01.875000Z",
"spacegroup": 6
},
{
"id": "mp-540951",
"created_at": "2022-09-04T14:48:31.054040Z",
"structure_string": "Na4 Sr2 P8 O24\n1.0\n9.973588 0.000000 0.000000\n0.000000 9.973588 0.000000\n0.000000 0.000000 5.056212\nNa Sr P O\n4 2 8 24\ndirect\n0.750000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.287888 0.000000 P\n0.287888 0.000000 0.000000 P\n0.712112 0.000000 0.000000 P\n0.000000 0.712112 0.000000 P\n0.500000 0.212112 0.000000 P\n0.212112 0.500000 0.000000 P\n0.787888 0.500000 0.000000 P\n0.500000 0.787888 0.000000 P\n0.109884 0.390116 0.130423 O\n0.390116 0.890116 0.130423 O\n0.609884 0.109884 0.130423 O\n0.890116 0.609884 0.130423 O\n0.890116 0.390116 0.869577 O\n0.109884 0.609884 0.869577 O\n0.390116 0.109884 0.869577 O\n0.609884 0.890116 0.869577 O\n0.786276 0.939418 0.228179 O\n0.939418 0.213724 0.228179 O\n0.060582 0.786276 0.228179 O\n0.213724 0.060582 0.228179 O\n0.213724 0.939418 0.771821 O\n0.786276 0.060582 0.771821 O\n0.939418 0.786276 0.771821 O\n0.060582 0.213724 0.771821 O\n0.713724 0.560582 0.771821 O\n0.560582 0.286276 0.771821 O\n0.439418 0.713724 0.771821 O\n0.286276 0.439418 0.771821 O\n0.286276 0.560582 0.228179 O\n0.713724 0.439418 0.228179 O\n0.560582 0.713724 0.228179 O\n0.439418 0.286276 0.228179 O\n",
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"elements": [
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"volume": 502.9538337549795,
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"formula_full": "Na4 Sr2 P8 O24",
"formula_reduced": "Na2Sr(PO3)4",
"formula_anonymous": "AB2C4D12",
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"spacegroup": 125
},
{
"id": "mp-29246",
"created_at": "2022-09-04T14:48:31.691371Z",
"structure_string": "Cd4 P6 Cl2\n1.0\n4.573614 4.061072 0.000000\n-4.573614 4.061072 0.000000\n0.000000 1.391313 7.539951\nCd P Cl\n4 6 2\ndirect\n0.667332 0.359880 0.567232 Cd\n0.359880 0.667332 0.067232 Cd\n0.149275 0.842131 0.499517 Cd\n0.842131 0.149275 0.999517 Cd\n0.949648 0.559931 0.032866 P\n0.559931 0.949648 0.532866 P\n0.684933 0.594472 0.247252 P\n0.594472 0.684933 0.747252 P\n0.824454 0.914811 0.318496 P\n0.914811 0.824454 0.818496 P\n0.119459 0.391672 0.526637 Cl\n0.391672 0.119459 0.026637 Cl\n",
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],
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"density": 4.187901940975319,
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"formula_full": "Cd4 P6 Cl2",
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"energy": -45.34517544,
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{
"id": "mp-1205311",
"created_at": "2022-09-04T14:48:14.067180Z",
"structure_string": "Sr8 Ni4 Te4 O24\n1.0\n0.004089 5.664918 5.662428\n-0.004086 5.664916 -5.662426\n-7.994536 -0.000001 5.657814\nSr Ni Te O\n8 4 4 24\ndirect\n0.374785 0.125201 0.750044 Sr\n0.874815 0.625199 0.750044 Sr\n0.124799 0.875185 0.250044 Sr\n0.624800 0.375214 0.250045 Sr\n0.625201 0.874785 0.249956 Sr\n0.125199 0.374815 0.249956 Sr\n0.375185 0.624799 0.749956 Sr\n0.875215 0.124800 0.749955 Sr\n0.499999 0.999997 0.999998 Ni\n0.750008 0.250004 0.499999 Ni\n0.999989 0.500003 0.999998 Ni\n0.250008 0.750001 0.500001 Ni\n0.750028 0.749973 0.499945 Te\n0.249973 0.250028 0.500055 Te\n0.499974 0.500023 0.000049 Te\n0.000024 0.999975 0.999951 Te\n0.258836 0.499280 0.998388 O\n0.758829 0.999272 0.998376 O\n0.008748 0.249359 0.498547 O\n0.508753 0.749358 0.498545 O\n0.000641 0.241246 0.998545 O\n0.500642 0.741253 0.998546 O\n0.750727 0.991170 0.498376 O\n0.250720 0.491164 0.498387 O\n0.741247 0.500641 0.001454 O\n0.241253 0.000642 0.001454 O\n0.491170 0.250727 0.501624 O\n0.991164 0.750720 0.501612 O\n0.999279 0.758836 0.001613 O\n0.499272 0.258829 0.001624 O\n0.749359 0.508748 0.501454 O\n0.249358 0.008753 0.501456 O\n0.127916 0.372087 0.742209 O\n0.627905 0.872102 0.742227 O\n0.877898 0.122095 0.242226 O\n0.377914 0.622084 0.242210 O\n0.872086 0.627916 0.257791 O\n0.372102 0.127904 0.257773 O\n0.622094 0.377898 0.757774 O\n0.122084 0.877913 0.757791 O\n",
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"formula_full": "Sr8 Ni4 Te4 O24",
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{
"id": "mp-861730",
"created_at": "2022-09-04T14:48:19.324773Z",
"structure_string": "Ba10 Y6 Br38\n1.0\n10.612823 0.000000 0.000000\n3.016171 13.904034 0.000000\n5.090201 0.010656 14.192288\nBa Y Br\n10 6 38\ndirect\n0.232871 0.572759 0.454342 Ba\n0.507221 0.825606 0.245688 Ba\n0.918583 0.340709 0.803300 Ba\n0.239527 0.275730 0.171562 Ba\n0.715926 0.188133 0.338094 Ba\n0.284074 0.811867 0.661906 Ba\n0.760473 0.724270 0.828438 Ba\n0.081417 0.659291 0.196700 Ba\n0.492779 0.174394 0.754312 Ba\n0.767129 0.427241 0.545658 Ba\n0.674703 0.470893 0.170888 Y\n0.243386 0.996899 0.014545 Y\n0.850342 0.824844 0.478648 Y\n0.149658 0.175156 0.521352 Y\n0.756614 0.003101 0.985455 Y\n0.325297 0.529107 0.829112 Y\n0.544498 0.329995 0.150154 Br\n0.766185 0.511380 0.975187 Br\n0.238709 0.147494 0.677140 Br\n0.593421 0.435763 0.368994 Br\n0.785304 0.619100 0.209609 Br\n0.427505 0.613508 0.216275 Br\n0.290573 0.810558 0.080878 Br\n0.756736 0.805243 0.036639 Br\n0.106827 0.376332 0.559447 Br\n0.500000 0.000000 0.000000 Br\n0.000000 0.000000 0.000000 Br\n0.420866 0.729298 0.446740 Br\n0.120356 0.799892 0.345104 Br\n0.140052 0.065147 0.199337 Br\n0.637264 0.047145 0.180396 Br\n0.835595 0.539695 0.703819 Br\n0.009454 0.757184 0.604838 Br\n0.619095 0.797872 0.625627 Br\n0.903618 0.322412 0.164064 Br\n0.220215 0.978930 0.494108 Br\n0.779785 0.021070 0.505892 Br\n0.096382 0.677588 0.835936 Br\n0.380905 0.202128 0.374373 Br\n0.990546 0.242816 0.395162 Br\n0.164405 0.460305 0.296181 Br\n0.362736 0.952855 0.819604 Br\n0.859948 0.934853 0.800663 Br\n0.879644 0.200108 0.654896 Br\n0.579134 0.270702 0.553260 Br\n0.893173 0.623668 0.440553 Br\n0.243264 0.194757 0.963361 Br\n0.709427 0.189442 0.919122 Br\n0.572495 0.386492 0.783725 Br\n0.214696 0.380900 0.790391 Br\n0.406579 0.564237 0.631006 Br\n0.761291 0.852506 0.322860 Br\n0.233815 0.488620 0.024813 Br\n0.455502 0.670005 0.849846 Br\n",
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"elements": [
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"density": 3.9194088316318445,
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"volume": 2094.228945125647,
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"formula_full": "Ba10 Y6 Br38",
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{
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