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{
"id": "mp-780361",
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"structure_string": "La8 P16 O52\n1.0\n10.172245 0.000000 0.000000\n0.000000 9.221259 0.000000\n0.000000 4.086092 13.892901\nLa P O\n8 16 52\ndirect\n0.998738 0.722075 0.993832 La\n0.994110 0.778479 0.514671 La\n0.501262 0.722075 0.493832 La\n0.505890 0.778479 0.014671 La\n0.494110 0.221521 0.985329 La\n0.498738 0.277925 0.506168 La\n0.005890 0.221521 0.485329 La\n0.001262 0.277925 0.006168 La\n0.723970 0.972683 0.597248 P\n0.753606 0.897463 0.811067 P\n0.266417 0.771566 0.688813 P\n0.776030 0.972683 0.097248 P\n0.746394 0.897463 0.311067 P\n0.278102 0.544514 0.899101 P\n0.233583 0.771566 0.188813 P\n0.778102 0.455486 0.600899 P\n0.221898 0.544514 0.399101 P\n0.766417 0.228434 0.811187 P\n0.721898 0.455486 0.100899 P\n0.253606 0.102537 0.688933 P\n0.223970 0.027317 0.902752 P\n0.733583 0.228434 0.311187 P\n0.246394 0.102537 0.188933 P\n0.276030 0.027317 0.402752 P\n0.299535 0.927460 0.714253 O\n0.161951 0.876996 0.903329 O\n0.868798 0.987494 0.563259 O\n0.629623 0.870631 0.869726 O\n0.725126 0.870463 0.709103 O\n0.643318 0.882685 0.544375 O\n0.869295 0.798819 0.853291 O\n0.200465 0.927460 0.214253 O\n0.338049 0.876996 0.403329 O\n0.631202 0.987494 0.063259 O\n0.363788 0.626967 0.954412 O\n0.130516 0.776245 0.647655 O\n0.870377 0.870631 0.369726 O\n0.774874 0.870463 0.209103 O\n0.377249 0.739956 0.628330 O\n0.270640 0.647347 0.788868 O\n0.856682 0.882685 0.044375 O\n0.838947 0.604456 0.604819 O\n0.134023 0.524063 0.936645 O\n0.630705 0.798819 0.353291 O\n0.136212 0.626967 0.454412 O\n0.369484 0.776245 0.147655 O\n0.122751 0.739956 0.128330 O\n0.229360 0.647347 0.288868 O\n0.634023 0.475937 0.563355 O\n0.338947 0.395544 0.895181 O\n0.661053 0.604456 0.104819 O\n0.365977 0.524063 0.436645 O\n0.770640 0.352653 0.711132 O\n0.877249 0.260044 0.871670 O\n0.630516 0.223755 0.852345 O\n0.863788 0.373033 0.545588 O\n0.369295 0.201181 0.646709 O\n0.865977 0.475937 0.063355 O\n0.161053 0.395544 0.395181 O\n0.143318 0.117315 0.955625 O\n0.729360 0.352653 0.211132 O\n0.622751 0.260044 0.371670 O\n0.225126 0.129537 0.790897 O\n0.129623 0.129369 0.630274 O\n0.869484 0.223755 0.352345 O\n0.636212 0.373033 0.045588 O\n0.368798 0.012506 0.936741 O\n0.661951 0.123004 0.596671 O\n0.799535 0.072540 0.785747 O\n0.130705 0.201181 0.146709 O\n0.356682 0.117315 0.455625 O\n0.274874 0.129537 0.290897 O\n0.370377 0.129369 0.130274 O\n0.131202 0.012506 0.436741 O\n0.838049 0.123004 0.096671 O\n0.700465 0.072540 0.285747 O\n",
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"formula_full": "La8 P16 O52",
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"updated_at": "2021-11-28T01:34:34.605000Z",
"spacegroup": 14
},
{
"id": "mp-1177603",
"created_at": "2022-09-04T14:39:10.405432Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.457888 0.000000 0.000000\n-0.052441 8.867443 0.000000\n-0.365387 -0.152056 12.427692\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.003721 0.002231 0.999049 Li\n0.000133 0.897063 0.750626 Li\n0.000799 0.000042 0.500442 Li\n0.006911 0.103805 0.249232 Li\n0.290188 0.194473 0.952835 Li\n0.294223 0.807234 0.450504 Li\n0.498247 0.498560 0.000678 Li\n0.497385 0.602269 0.747308 Li\n0.503048 0.503647 0.500512 Li\n0.502828 0.398384 0.249589 Li\n0.708987 0.194376 0.552624 Li\n0.707462 0.804267 0.049048 Li\n0.210128 0.498172 0.852719 Mn\n0.288684 0.992524 0.142770 Mn\n0.789276 0.499434 0.645426 Mn\n0.790802 0.502429 0.147270 Mn\n0.214381 0.499601 0.356032 V\n0.284116 0.003548 0.640974 V\n0.715281 0.002693 0.858009 V\n0.716507 0.998291 0.359236 V\n0.999177 0.199856 0.750979 P\n0.004853 0.799136 0.249945 P\n0.155267 0.646088 0.603247 P\n0.152288 0.355523 0.106343 P\n0.347978 0.851998 0.894875 P\n0.348932 0.148808 0.397000 P\n0.500152 0.293938 0.750603 P\n0.505066 0.704594 0.250551 P\n0.647055 0.853903 0.602108 P\n0.646847 0.145170 0.105021 P\n0.846535 0.643974 0.893188 P\n0.842844 0.354909 0.397265 P\n0.017712 0.588673 0.893976 O\n0.012665 0.410890 0.395183 O\n0.070767 0.088195 0.666604 O\n0.078526 0.907445 0.164565 O\n0.125624 0.295655 0.812767 O\n0.127161 0.702881 0.309952 O\n0.143725 0.821785 0.588182 O\n0.135808 0.179693 0.093279 O\n0.252972 0.599315 0.702614 O\n0.249146 0.938573 0.979432 O\n0.250116 0.591698 0.504099 O\n0.242696 0.404170 0.211287 O\n0.251037 0.064635 0.482788 O\n0.276027 0.902583 0.785648 O\n0.254606 0.408105 0.012600 O\n0.272026 0.096978 0.288692 O\n0.347003 0.676881 0.906103 O\n0.348014 0.323561 0.410765 O\n0.381419 0.198244 0.685525 O\n0.387868 0.795704 0.182769 O\n0.423346 0.402949 0.835595 O\n0.431690 0.597032 0.334400 O\n0.471143 0.901237 0.589142 O\n0.467405 0.103697 0.092591 O\n0.526294 0.892466 0.908443 O\n0.526491 0.108179 0.408625 O\n0.576544 0.399931 0.665736 O\n0.582577 0.596654 0.164891 O\n0.615136 0.197817 0.816168 O\n0.619810 0.804994 0.315244 O\n0.641755 0.681332 0.588712 O\n0.646533 0.318841 0.092831 O\n0.722670 0.904633 0.712029 O\n0.746272 0.590895 0.988233 O\n0.721449 0.093631 0.212866 O\n0.747866 0.939507 0.518405 O\n0.754940 0.595424 0.788724 O\n0.747473 0.410328 0.496059 O\n0.743731 0.059849 0.018383 O\n0.746963 0.401413 0.296337 O\n0.858006 0.820595 0.906084 O\n0.854097 0.179331 0.411262 O\n0.873409 0.287236 0.688723 O\n0.876447 0.710762 0.185394 O\n0.932959 0.090521 0.837570 O\n0.935403 0.910962 0.334650 O\n0.983481 0.590336 0.604980 O\n0.981093 0.412845 0.105089 O\n",
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"elements": [
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"density": 2.9332642263827893,
"density_atomic": 0.08583001139064349,
"volume": 932.0749083428524,
"volume_molar": 7.016357871130945,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -606.55878101,
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"spacegroup": 1
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{
"id": "mp-25219",
"created_at": "2022-09-04T14:39:10.409668Z",
"structure_string": "K8 Li8 Fe4 O16\n1.0\n9.103772 0.000000 0.000000\n0.000000 5.542339 0.000000\n0.000000 3.971809 10.492408\nK Li Fe O\n8 8 4 16\ndirect\n0.748470 0.233201 0.132740 K\n0.500613 0.290976 0.357468 K\n0.751530 0.233201 0.632740 K\n0.000613 0.709024 0.142532 K\n0.999387 0.290976 0.857468 K\n0.248470 0.766799 0.367260 K\n0.499387 0.709024 0.642532 K\n0.251530 0.766799 0.867260 K\n0.486690 0.640204 0.073754 Li\n0.246605 0.379887 0.195688 Li\n0.986690 0.359796 0.426246 Li\n0.746605 0.620113 0.304312 Li\n0.253395 0.379887 0.695688 Li\n0.013310 0.640204 0.573754 Li\n0.513310 0.359796 0.926246 Li\n0.753395 0.620113 0.804312 Li\n0.292520 0.109434 0.053726 Fe\n0.207480 0.109434 0.553726 Fe\n0.792520 0.890566 0.446274 Fe\n0.707480 0.890566 0.946274 Fe\n0.309211 0.262652 0.876907 O\n0.704947 0.245486 0.878874 O\n0.932451 0.719864 0.382918 O\n0.621192 0.790074 0.402114 O\n0.690789 0.737348 0.123093 O\n0.295053 0.754514 0.121126 O\n0.067549 0.280136 0.617082 O\n0.378808 0.209926 0.597886 O\n0.795053 0.245486 0.378874 O\n0.190789 0.262652 0.376907 O\n0.121192 0.209926 0.097886 O\n0.432451 0.280136 0.117082 O\n0.878808 0.790074 0.902114 O\n0.567549 0.719864 0.882918 O\n0.809211 0.737348 0.623093 O\n0.204947 0.754514 0.621126 O\n",
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"density": 2.6588501693394515,
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"formula_full": "K8 Li8 Fe4 O16",
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{
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"structure_string": "Eu8 C4 I9 N7\n1.0\n5.309429 -9.196200 0.000000\n5.309429 9.196200 0.000000\n0.000000 0.000000 7.796920\nEu C I N\n8 4 9 7\ndirect\n0.465574 0.931148 0.140501 Eu\n0.271425 0.135713 0.610712 Eu\n0.465574 0.534426 0.140501 Eu\n0.333333 0.666667 0.534932 Eu\n0.000000 0.000000 0.211879 Eu\n0.864287 0.728575 0.610712 Eu\n0.068852 0.534426 0.140501 Eu\n0.864287 0.135713 0.610712 Eu\n0.333333 0.666667 0.862424 C\n0.668387 0.834194 0.384241 C\n0.165806 0.834194 0.384241 C\n0.165806 0.331613 0.384241 C\n0.517832 0.035664 0.672651 I\n0.517832 0.482168 0.672651 I\n0.738341 0.869170 0.910228 I\n0.796854 0.593709 0.215231 I\n0.130830 0.869170 0.910228 I\n0.964336 0.482168 0.672651 I\n0.406291 0.203146 0.215231 I\n0.796854 0.203146 0.215231 I\n0.130830 0.261659 0.910228 I\n0.103180 0.896820 0.443078 N\n0.333333 0.666667 0.014749 N\n0.793640 0.896820 0.443078 N\n0.228388 0.456776 0.324830 N\n0.228388 0.771612 0.324830 N\n0.103180 0.206360 0.443078 N\n0.543224 0.771612 0.324830 N\n",
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{
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"created_at": "2022-09-04T14:39:10.410286Z",
"structure_string": "Mg12 In4\n1.0\n7.240257 -4.174644 0.000000\n7.240257 4.174644 0.000000\n4.833209 0.000000 6.818289\nMg In\n12 4\ndirect\n0.430342 0.818436 0.430342 Mg\n0.569658 0.181564 0.569658 Mg\n0.063280 0.682457 0.063280 Mg\n0.430342 0.430342 0.818436 Mg\n0.818436 0.430342 0.430342 Mg\n0.682457 0.063280 0.063280 Mg\n0.936720 0.936720 0.317543 Mg\n0.181564 0.569658 0.569658 Mg\n0.569658 0.569658 0.181564 Mg\n0.063280 0.063280 0.682457 Mg\n0.317543 0.936720 0.936720 Mg\n0.936720 0.317543 0.936720 Mg\n0.816422 0.816422 0.816422 In\n0.326225 0.326225 0.326225 In\n0.673775 0.673775 0.673775 In\n0.183578 0.183578 0.183578 In\n",
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{
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"structure_string": "Na2 Li2 Mn2 P2 C2 O14\n1.0\n0.173352 0.000168 5.305916\n-0.000131 6.374331 0.000209\n-8.900867 0.000184 0.072461\nNa Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.226892 0.470464 0.761387 Na\n0.773139 0.970453 0.238592 Na\n0.232133 0.940648 0.813367 Li\n0.767844 0.440632 0.186607 Li\n0.774193 0.768682 0.644707 Mn\n0.225661 0.268806 0.355298 Mn\n0.703801 0.266831 0.564107 P\n0.296175 0.766866 0.435858 P\n0.721172 0.734587 0.931218 C\n0.278835 0.234579 0.068851 C\n0.263986 0.200466 0.929248 O\n0.929885 0.758249 0.852002 O\n0.514869 0.746660 0.851141 O\n0.785562 0.074277 0.659551 O\n0.788385 0.459134 0.659346 O\n0.180104 0.768892 0.592767 O\n0.407279 0.270898 0.547003 O\n0.592684 0.770925 0.452950 O\n0.819885 0.268904 0.407243 O\n0.211630 0.959211 0.340648 O\n0.214418 0.574349 0.340423 O\n0.485197 0.246637 0.148937 O\n0.070158 0.258280 0.147976 O\n0.736102 0.700554 0.070770 O\n",
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"formula_full": "Na2 Li2 Mn2 P2 C2 O14",
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{
"id": "mp-1223184",
"created_at": "2022-09-04T14:39:10.418699Z",
"structure_string": "La12 Se16 Cl4\n1.0\n8.008470 0.000000 0.000000\n0.000000 8.600451 0.000000\n0.000000 0.000000 12.829345\nLa Se Cl\n12 16 4\ndirect\n0.420037 0.251553 0.510014 La\n0.079963 0.251553 0.010014 La\n0.579963 0.751553 0.489986 La\n0.920037 0.751553 0.989986 La\n0.473184 0.999155 0.818720 La\n0.014970 0.498491 0.324974 La\n0.526816 0.499155 0.181280 La\n0.985030 0.998491 0.675026 La\n0.514970 0.998491 0.175026 La\n0.973184 0.499155 0.681280 La\n0.485030 0.498491 0.824974 La\n0.026816 0.999155 0.318720 La\n0.199692 0.252172 0.781112 Se\n0.300308 0.252172 0.281112 Se\n0.800308 0.752172 0.218888 Se\n0.699692 0.752172 0.718888 Se\n0.035398 0.253288 0.500823 Se\n0.464602 0.253288 0.000823 Se\n0.964602 0.753288 0.499177 Se\n0.535398 0.753288 0.999177 Se\n0.673526 0.249463 0.688365 Se\n0.826474 0.249463 0.188365 Se\n0.326474 0.749463 0.311635 Se\n0.173526 0.749463 0.811635 Se\n0.837295 0.453992 0.900431 Se\n0.162705 0.953992 0.099569 Se\n0.337295 0.953992 0.599569 Se\n0.662705 0.453992 0.400431 Se\n0.660553 0.041886 0.397750 Cl\n0.339447 0.541886 0.602250 Cl\n0.160553 0.541886 0.102250 Cl\n0.839447 0.041886 0.897750 Cl\n",
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