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{
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"results": [
{
"id": "mp-693605",
"created_at": "2022-09-04T14:40:23.153605Z",
"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n-8.149765 0.000000 0.000000\n3.841274 7.788687 0.000000\n-0.951963 -3.196929 -15.076796\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.872051 0.244947 0.276207 Na\n0.374893 0.052960 0.474394 Na\n0.625107 0.947040 0.525606 Na\n0.127949 0.755053 0.723793 Na\n0.465119 0.827639 0.037136 Na\n0.534881 0.172361 0.962864 Na\n0.963534 0.611355 0.081161 Mg\n0.027698 0.715858 0.476123 Mg\n0.972302 0.284142 0.523877 Mg\n0.036466 0.388645 0.918839 Mg\n0.445916 0.505648 0.768648 Mg\n0.280458 0.360496 0.087257 Mg\n0.719542 0.639504 0.912743 Mg\n0.554084 0.494352 0.231352 Mg\n0.523973 0.857148 0.249982 Cr\n0.476027 0.142852 0.750018 Cr\n0.291030 0.072043 0.173576 Si\n0.858914 0.885916 0.107080 Si\n0.078736 0.014829 0.640276 Si\n0.690581 0.692360 0.628585 Si\n0.309419 0.307640 0.371415 Si\n0.921264 0.985171 0.359724 Si\n0.141086 0.114084 0.892920 Si\n0.708970 0.927957 0.826424 Si\n0.316197 0.567798 0.542971 Si\n0.673961 0.355376 0.642163 Si\n0.926989 0.627040 0.308888 Si\n0.811325 0.244173 0.104432 Si\n0.188675 0.755827 0.895568 Si\n0.073011 0.372960 0.691112 Si\n0.326039 0.644624 0.357837 Si\n0.683803 0.432202 0.457029 Si\n0.485943 0.283122 0.414532 O\n0.848912 0.074358 0.443855 O\n0.374534 0.611393 0.245288 O\n0.144984 0.094071 0.357579 O\n0.527119 0.140159 0.624267 O\n0.846337 0.578594 0.209539 O\n0.242540 0.364677 0.486121 O\n0.757200 0.347903 0.524048 O\n0.547443 0.466907 0.625324 O\n0.371359 0.933047 0.183315 O\n0.185005 0.534060 0.632813 O\n0.814995 0.465940 0.367187 O\n0.757460 0.635323 0.513879 O\n0.628641 0.066953 0.816685 O\n0.452557 0.533093 0.374676 O\n0.242800 0.652097 0.475952 O\n0.153663 0.421406 0.790461 O\n0.472881 0.859841 0.375733 O\n0.855016 0.905929 0.642421 O\n0.625466 0.388607 0.754712 O\n0.151088 0.925642 0.556145 O\n0.514057 0.716878 0.585468 O\n0.636952 0.744319 0.744283 O\n0.380299 0.248152 0.870875 O\n0.202721 0.040422 0.728692 O\n0.156078 0.654347 0.981649 O\n0.554506 0.554416 0.105958 O\n0.866660 0.323654 0.662070 O\n0.356188 0.171155 0.089893 O\n0.861304 0.735572 0.024863 O\n0.832866 0.049445 0.086119 O\n0.109536 0.212711 0.630448 O\n0.058451 0.946841 0.159499 O\n0.941549 0.053159 0.840501 O\n0.643812 0.828845 0.910107 O\n0.890464 0.787289 0.369552 O\n0.167134 0.950555 0.913881 O\n0.138696 0.264428 0.975137 O\n0.133340 0.676346 0.337930 O\n0.445494 0.445584 0.894042 O\n0.843922 0.345653 0.018351 O\n0.797279 0.959578 0.271308 O\n0.619701 0.751848 0.129125 O\n0.363048 0.255681 0.255717 O\n0.137751 0.375964 0.337963 F\n0.862249 0.624036 0.662037 F\n0.943519 0.623784 0.854496 F\n0.056481 0.376216 0.145504 F\n",
"nsites": 80,
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"elements": [
"Na",
"Mg",
"Cr",
"Si",
"O",
"F"
],
"chemical_system": "Cr-F-Mg-Na-O-Si",
"density": 2.8902077354915363,
"density_atomic": 0.0835933232740641,
"volume": 957.0142311212674,
"volume_molar": 7.204093011419306,
"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
"formula_reduced": "Na3Mg4CrSi8(O11F)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -558.9931853100001,
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"energy_uncorrected": -532.68718531,
"band_gap": 1.1580000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.342000Z",
"spacegroup": 2
},
{
"id": "mp-14753",
"created_at": "2022-09-04T14:42:03.512897Z",
"structure_string": "Li56 Ta8 N32\n1.0\n9.851578 0.000000 0.000000\n0.000000 9.851578 0.000000\n0.000000 0.000000 9.851578\nLi Ta N\n56 8 32\ndirect\n0.868518 0.360232 0.384179 Li\n0.368518 0.139768 0.615821 Li\n0.131482 0.860232 0.115821 Li\n0.139768 0.615821 0.368518 Li\n0.115821 0.131482 0.860232 Li\n0.615821 0.368518 0.139768 Li\n0.360232 0.384179 0.868518 Li\n0.384179 0.868518 0.360232 Li\n0.860232 0.115821 0.131482 Li\n0.639768 0.884179 0.631482 Li\n0.884179 0.631482 0.639768 Li\n0.631482 0.639768 0.884179 Li\n0.131482 0.639768 0.615821 Li\n0.631482 0.860232 0.384179 Li\n0.868518 0.139768 0.884179 Li\n0.860232 0.384179 0.631482 Li\n0.884179 0.868518 0.139768 Li\n0.384179 0.631482 0.860232 Li\n0.639768 0.615821 0.131482 Li\n0.615821 0.131482 0.639768 Li\n0.139768 0.884179 0.868518 Li\n0.360232 0.115821 0.368518 Li\n0.115821 0.368518 0.360232 Li\n0.867560 0.620123 0.099347 Li\n0.368518 0.360232 0.115821 Li\n0.120123 0.099347 0.632440 Li\n0.379877 0.900653 0.132440 Li\n0.099347 0.632440 0.120123 Li\n0.132440 0.379877 0.900653 Li\n0.632440 0.120123 0.099347 Li\n0.400653 0.367560 0.620123 Li\n0.367560 0.620123 0.400653 Li\n0.900653 0.132440 0.379877 Li\n0.599347 0.867560 0.879877 Li\n0.867560 0.879877 0.599347 Li\n0.879877 0.599347 0.867560 Li\n0.379877 0.599347 0.632440 Li\n0.879877 0.900653 0.367560 Li\n0.620123 0.099347 0.867560 Li\n0.900653 0.367560 0.879877 Li\n0.368107 0.368107 0.368107 Li\n0.131893 0.631893 0.868107 Li\n0.868107 0.131893 0.631893 Li\n0.631893 0.868107 0.131893 Li\n0.631893 0.631893 0.631893 Li\n0.868107 0.368107 0.131893 Li\n0.131893 0.868107 0.368107 Li\n0.368107 0.131893 0.868107 Li\n0.120123 0.400653 0.132440 Li\n0.132440 0.120123 0.400653 Li\n0.400653 0.132440 0.120123 Li\n0.099347 0.867560 0.620123 Li\n0.632440 0.379877 0.599347 Li\n0.599347 0.632440 0.379877 Li\n0.367560 0.879877 0.900653 Li\n0.620123 0.400653 0.367560 Li\n0.127642 0.372358 0.627642 Ta\n0.372358 0.627642 0.127642 Ta\n0.627642 0.127642 0.372358 Ta\n0.872358 0.872358 0.872358 Ta\n0.872358 0.627642 0.372358 Ta\n0.627642 0.372358 0.872358 Ta\n0.372358 0.872358 0.627642 Ta\n0.127642 0.127642 0.127642 Ta\n0.010261 0.244268 0.014325 N\n0.510261 0.255732 0.985675 N\n0.989739 0.744268 0.485675 N\n0.255732 0.985675 0.510261 N\n0.485675 0.989739 0.744268 N\n0.985675 0.510261 0.255732 N\n0.244268 0.014325 0.010261 N\n0.014325 0.010261 0.244268 N\n0.744268 0.485675 0.989739 N\n0.755732 0.514325 0.489739 N\n0.514325 0.489739 0.755732 N\n0.489739 0.755732 0.514325 N\n0.989739 0.755732 0.985675 N\n0.489739 0.744268 0.014325 N\n0.010261 0.255732 0.514325 N\n0.744268 0.014325 0.489739 N\n0.514325 0.010261 0.255732 N\n0.014325 0.489739 0.744268 N\n0.755732 0.985675 0.989739 N\n0.985675 0.989739 0.755732 N\n0.255732 0.514325 0.010261 N\n0.244268 0.485675 0.510261 N\n0.485675 0.510261 0.244268 N\n0.510261 0.244268 0.485675 N\n0.242364 0.257636 0.742364 N\n0.257636 0.742364 0.242364 N\n0.742364 0.242364 0.257636 N\n0.757636 0.757636 0.757636 N\n0.757636 0.742364 0.257636 N\n0.742364 0.257636 0.757636 N\n0.257636 0.757636 0.742364 N\n0.242364 0.242364 0.242364 N\n",
"nsites": 96,
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"elements": [
"Li",
"Ta",
"N"
],
"chemical_system": "Li-N-Ta",
"density": 3.9675427239660914,
"density_atomic": 0.10040465133820999,
"volume": 956.1310031009116,
"volume_molar": 5.997870297576757,
"formula_full": "Li56 Ta8 N32",
"formula_reduced": "Li7TaN4",
"formula_anonymous": "AB4C7",
"energy": -559.0117801800001,
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"updated_at": "2021-11-28T01:35:31.549000Z",
"spacegroup": 205
},
{
"id": "mp-6585",
"created_at": "2022-09-04T14:44:58.781436Z",
"structure_string": "Ca8 Mg8 B16 O40\n1.0\n11.218843 0.000000 0.000000\n0.000000 5.571140 0.000000\n0.000000 2.523071 12.144477\nCa Mg B O\n8 8 16 40\ndirect\n0.619421 0.370500 0.592057 Ca\n0.119421 0.129500 0.407943 Ca\n0.380579 0.629500 0.407943 Ca\n0.880579 0.870500 0.592057 Ca\n0.372306 0.651608 0.910994 Ca\n0.872306 0.848392 0.089006 Ca\n0.627694 0.348392 0.089006 Ca\n0.127694 0.151608 0.910994 Ca\n0.372969 0.255270 0.736485 Mg\n0.872969 0.244730 0.263515 Mg\n0.627031 0.744730 0.263515 Mg\n0.127031 0.755270 0.736485 Mg\n0.627298 0.748146 0.762213 Mg\n0.127298 0.751854 0.237787 Mg\n0.372702 0.251854 0.237787 Mg\n0.872702 0.248146 0.762213 Mg\n0.619445 0.852659 0.988571 B\n0.375857 0.128549 0.509413 B\n0.875857 0.371451 0.490587 B\n0.624143 0.871451 0.490587 B\n0.124143 0.628549 0.509413 B\n0.119445 0.647341 0.011429 B\n0.380555 0.147341 0.011429 B\n0.880555 0.352659 0.988571 B\n0.382378 0.791889 0.673551 B\n0.882378 0.708111 0.326449 B\n0.617622 0.208111 0.326449 B\n0.117622 0.291889 0.673551 B\n0.625374 0.201680 0.825646 B\n0.125374 0.298320 0.174354 B\n0.374626 0.798320 0.174354 B\n0.874626 0.701680 0.825646 B\n0.668811 0.812429 0.595117 O\n0.419093 0.313727 0.070331 O\n0.080907 0.813727 0.070331 O\n0.580907 0.686273 0.929669 O\n0.092753 0.803260 0.567163 O\n0.592753 0.696740 0.432837 O\n0.907247 0.196740 0.432837 O\n0.407247 0.303260 0.567163 O\n0.157933 0.716454 0.904939 O\n0.657933 0.783546 0.095061 O\n0.842067 0.283546 0.095061 O\n0.919093 0.186273 0.929669 O\n0.342067 0.216454 0.904939 O\n0.831189 0.312429 0.595117 O\n0.331189 0.187571 0.404883 O\n0.168811 0.687571 0.404883 O\n0.802041 0.894079 0.781586 O\n0.302041 0.605921 0.218414 O\n0.197959 0.105921 0.218414 O\n0.697959 0.394079 0.781586 O\n0.195802 0.405011 0.732362 O\n0.695802 0.094989 0.267638 O\n0.804198 0.594989 0.267638 O\n0.304198 0.905011 0.732362 O\n0.949138 0.599055 0.759527 O\n0.449138 0.900945 0.240473 O\n0.050862 0.400945 0.240473 O\n0.550862 0.099055 0.759527 O\n0.045640 0.104036 0.725959 O\n0.545640 0.395964 0.274041 O\n0.954360 0.895964 0.274041 O\n0.454360 0.604036 0.725959 O\n0.870390 0.607949 0.941522 O\n0.370390 0.892051 0.058478 O\n0.129610 0.392051 0.058478 O\n0.629610 0.107949 0.941522 O\n0.111804 0.373565 0.557626 O\n0.611804 0.126435 0.442374 O\n0.388196 0.873565 0.557626 O\n0.888196 0.626435 0.442374 O\n",
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],
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"formula_full": "Ca8 Mg8 B16 O40",
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"updated_at": "2021-11-28T01:36:46.921000Z",
"spacegroup": 14
},
{
"id": "mp-1019806",
"created_at": "2022-09-04T14:40:41.998874Z",
"structure_string": "K2 Mg12 P14 O48\n1.0\n26.693900 0.000000 0.000000\n0.000000 5.326632 0.000000\n0.000000 1.924930 6.157583\nK Mg P O\n2 12 14 48\ndirect\n0.750000 0.739422 0.375309 K\n0.250000 0.260578 0.624691 K\n0.596208 0.804750 0.092972 Mg\n0.096208 0.195250 0.907028 Mg\n0.403792 0.195250 0.907028 Mg\n0.903792 0.804750 0.092972 Mg\n0.549058 0.205379 0.311701 Mg\n0.049058 0.794621 0.688299 Mg\n0.450942 0.794621 0.688299 Mg\n0.950942 0.205379 0.311701 Mg\n0.682763 0.136586 0.733220 Mg\n0.182763 0.863414 0.266780 Mg\n0.317237 0.863414 0.266780 Mg\n0.817237 0.136586 0.733220 Mg\n0.609467 0.697943 0.627542 P\n0.109467 0.302057 0.372458 P\n0.390533 0.302057 0.372458 P\n0.890533 0.697943 0.627542 P\n0.524871 0.298399 0.796564 P\n0.024871 0.701601 0.203436 P\n0.475129 0.701601 0.203436 P\n0.975129 0.298399 0.796564 P\n0.667355 0.264942 0.201511 P\n0.167355 0.735058 0.798489 P\n0.332645 0.735058 0.798489 P\n0.832645 0.264942 0.201511 P\n0.750000 0.556974 0.909939 P\n0.250000 0.443026 0.090061 P\n0.665952 0.074279 0.063742 O\n0.165952 0.925721 0.936258 O\n0.334048 0.925721 0.936258 O\n0.834048 0.074279 0.063742 O\n0.647957 0.490350 0.630492 O\n0.147957 0.509650 0.369508 O\n0.352043 0.509650 0.369508 O\n0.852043 0.490350 0.630492 O\n0.595200 0.871176 0.397603 O\n0.095200 0.128824 0.602397 O\n0.404800 0.128824 0.602397 O\n0.904800 0.871176 0.397603 O\n0.472827 0.407262 0.825067 O\n0.972827 0.592738 0.174933 O\n0.527173 0.592738 0.174933 O\n0.027173 0.407262 0.825067 O\n0.618187 0.410492 0.207728 O\n0.118187 0.589508 0.792272 O\n0.381813 0.589508 0.792272 O\n0.881813 0.410492 0.207728 O\n0.693236 0.151075 0.417632 O\n0.193236 0.848925 0.582368 O\n0.306764 0.848925 0.582368 O\n0.806764 0.151075 0.417632 O\n0.750000 0.358362 0.782482 O\n0.250000 0.641638 0.217518 O\n0.556987 0.566332 0.725780 O\n0.056987 0.433668 0.274220 O\n0.443013 0.433668 0.274220 O\n0.943013 0.566332 0.725780 O\n0.703237 0.514188 0.067591 O\n0.203237 0.485812 0.932409 O\n0.296763 0.485812 0.932409 O\n0.796763 0.514188 0.067591 O\n0.525946 0.161906 0.620011 O\n0.025946 0.838094 0.379989 O\n0.474054 0.838094 0.379989 O\n0.974054 0.161906 0.620011 O\n0.547861 0.129987 0.012315 O\n0.047861 0.870013 0.987685 O\n0.452139 0.870013 0.987685 O\n0.952139 0.129987 0.012315 O\n0.750000 0.847349 0.786076 O\n0.250000 0.152651 0.213924 O\n0.623545 0.865822 0.777182 O\n0.123545 0.134178 0.222818 O\n0.376455 0.134178 0.222818 O\n0.876455 0.865822 0.777182 O\n",
"nsites": 76,
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"elements": [
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"P",
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],
"chemical_system": "K-Mg-O-P",
"density": 2.9804206256050083,
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"volume": 875.5379949774074,
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"formula_full": "K2 Mg12 P14 O48",
"formula_reduced": "KMg6P7O24",
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"energy": -559.02695927,
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"spacegroup": 11
},
{
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