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{
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{
"id": "mp-1101482",
"created_at": "2022-09-04T14:46:08.878635Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.581446 0.000000 0.000000\n-0.095939 8.632711 0.000000\n-0.048278 -0.457782 10.150280\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.261691 0.084383 0.121373 Na\n0.998948 0.257278 0.375735 Na\n0.999806 0.255862 0.871774 Na\n0.501614 0.743504 0.625481 Na\n0.253731 0.081321 0.624431 Li\n0.477712 0.277013 0.384257 Li\n0.483053 0.273902 0.876142 Li\n0.519042 0.728542 0.121421 Li\n0.978159 0.726718 0.119777 Li\n0.986890 0.730969 0.621705 Li\n0.743197 0.912827 0.373565 Li\n0.748089 0.909780 0.876164 Li\n0.746490 0.346483 0.107866 Fe\n0.744774 0.345793 0.608075 Fe\n0.245418 0.657391 0.391831 Fe\n0.249893 0.653794 0.893097 Fe\n0.255130 0.418960 0.147825 P\n0.248178 0.407723 0.646726 P\n0.744222 0.593574 0.352765 P\n0.750622 0.589934 0.854390 P\n0.747971 0.038216 0.137933 C\n0.755671 0.042804 0.640923 C\n0.258420 0.958498 0.365451 C\n0.256216 0.950986 0.853991 C\n0.278737 0.104869 0.348418 O\n0.276438 0.098501 0.838060 O\n0.754521 0.084083 0.017626 O\n0.752863 0.083451 0.519300 O\n0.741030 0.141092 0.235490 O\n0.731574 0.147955 0.735853 O\n0.059951 0.323929 0.107839 O\n0.434311 0.321477 0.089764 O\n0.058983 0.302038 0.614288 O\n0.430501 0.313389 0.589077 O\n0.272392 0.431889 0.301066 O\n0.730911 0.430317 0.409864 O\n0.273118 0.429329 0.799635 O\n0.730865 0.427050 0.910508 O\n0.254652 0.585032 0.095002 O\n0.753657 0.575245 0.198717 O\n0.229758 0.568942 0.587666 O\n0.770242 0.571091 0.701449 O\n0.560575 0.697625 0.392393 O\n0.931739 0.688549 0.406732 O\n0.566236 0.695804 0.891544 O\n0.936506 0.682981 0.913447 O\n0.240039 0.860466 0.264093 O\n0.236488 0.856348 0.751209 O\n0.255026 0.906163 0.483804 O\n0.255240 0.894395 0.970170 O\n0.747602 0.891796 0.162888 O\n0.781109 0.899937 0.671399 O\n",
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"elements": [
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],
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"volume": 576.6954793950343,
"volume_molar": 6.678733370331877,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.87476129,
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"updated_at": "2021-11-28T01:37:18.280000Z",
"spacegroup": 1
},
{
"id": "mp-1228617",
"created_at": "2022-09-04T14:46:14.015486Z",
"structure_string": "Ba3 Sr2 Ca4 Mg3 Si6 O24\n1.0\n2.758728 -4.778256 0.000000\n2.758728 4.778256 0.000000\n0.000000 0.000000 20.860680\nBa Sr Ca Mg Si O\n3 2 4 3 6 24\ndirect\n0.333333 0.666667 0.165085 Ba\n0.333333 0.666667 0.500356 Ba\n0.333333 0.666667 0.834558 Ba\n0.666667 0.333333 0.279033 Sr\n0.666667 0.333333 0.615070 Sr\n0.666667 0.333333 0.945673 Ca\n0.000000 0.000000 0.054280 Ca\n0.000000 0.000000 0.389247 Ca\n0.000000 0.000000 0.723561 Ca\n0.333333 0.666667 0.998574 Mg\n0.333333 0.666667 0.333146 Mg\n0.333333 0.666667 0.668285 Mg\n0.666667 0.333333 0.087740 Si\n0.666667 0.333333 0.424060 Si\n0.666667 0.333333 0.760179 Si\n0.000000 0.000000 0.241667 Si\n0.000000 0.000000 0.576444 Si\n0.000000 0.000000 0.909185 Si\n0.666667 0.333333 0.165094 O\n0.666667 0.333333 0.501398 O\n0.666667 0.333333 0.837507 O\n0.000000 0.000000 0.163723 O\n0.000000 0.000000 0.498472 O\n0.000000 0.000000 0.831159 O\n0.977885 0.553399 0.056328 O\n0.979130 0.548484 0.392460 O\n0.979074 0.546769 0.728008 O\n0.446601 0.424487 0.056328 O\n0.451516 0.430646 0.392460 O\n0.453231 0.432305 0.728008 O\n0.575513 0.022115 0.056328 O\n0.569354 0.020870 0.392460 O\n0.567695 0.020926 0.728008 O\n0.683180 0.817909 0.273288 O\n0.683347 0.819018 0.608321 O\n0.688572 0.781244 0.940431 O\n0.182091 0.865272 0.273288 O\n0.180982 0.864329 0.608321 O\n0.218756 0.907328 0.940431 O\n0.134728 0.316820 0.273288 O\n0.135671 0.316653 0.608321 O\n0.092672 0.311428 0.940431 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 4.1453956752129875,
"density_atomic": 0.07636819693988879,
"volume": 549.967154954034,
"volume_molar": 7.885665763118865,
"formula_full": "Ba3 Sr2 Ca4 Mg3 Si6 O24",
"formula_reduced": "Ba3Sr2Ca4Mg3(SiO4)6",
"formula_anonymous": "A2B3C3D4E6F24",
"energy": -315.15770871,
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"updated_at": "2021-11-28T01:37:26.458000Z",
"spacegroup": 143
},
{
"id": "mp-777388",
"created_at": "2022-09-04T14:46:04.471956Z",
"structure_string": "Li2 V2 Fe2 P4 O16 F4\n1.0\n5.156975 0.015113 0.037720\n2.405853 2.521943 6.583961\n-1.346285 -8.109254 6.492070\nLi V Fe P O F\n2 2 2 4 16 4\ndirect\n0.553688 0.370274 0.804512 Li\n0.053747 0.870302 0.304499 Li\n0.501336 0.496691 0.498597 V\n0.001408 0.996604 0.998563 V\n0.004002 0.502659 0.002378 Fe\n0.504098 0.002778 0.502324 Fe\n0.996323 0.437654 0.320623 P\n0.496373 0.937618 0.820600 P\n0.997789 0.563720 0.678205 P\n0.497826 0.063712 0.178183 P\n0.743226 0.519342 0.389087 O\n0.243257 0.019337 0.889057 O\n0.643923 0.712963 0.888870 O\n0.143977 0.212993 0.388862 O\n0.868304 0.494241 0.170550 O\n0.368428 0.994220 0.670525 O\n0.781297 0.461210 0.664502 O\n0.281400 0.961155 0.164478 O\n0.187889 0.556325 0.345697 O\n0.687930 0.056285 0.845699 O\n0.143722 0.507075 0.828424 O\n0.643735 0.007109 0.328406 O\n0.364911 0.287113 0.103941 O\n0.864919 0.787113 0.603946 O\n0.256463 0.468083 0.617083 O\n0.756539 0.968111 0.117081 O\n0.846865 0.290425 0.966377 F\n0.346887 0.790461 0.466380 F\n0.147352 0.713056 0.028975 F\n0.647419 0.213135 0.529003 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
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"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.162568942943041,
"density_atomic": 0.08361401737486358,
"volume": 358.7915153687943,
"volume_molar": 7.20231003014861,
"formula_full": "Li2 V2 Fe2 P4 O16 F4",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -226.08257946,
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"updated_at": "2021-11-28T01:37:20.458000Z",
"spacegroup": 1
},
{
"id": "mp-1204493",
"created_at": "2022-09-04T14:46:04.399967Z",
"structure_string": "Na2 Sr6 Gd2 P6 O24 F2\n1.0\n4.843717 -8.389564 0.000000\n4.843717 8.389564 0.000000\n0.000000 0.000000 7.206726\nNa Sr Gd P O F\n2 6 2 6 24 2\ndirect\n0.666667 0.333333 0.984628 Na\n0.333333 0.666667 0.015372 Na\n0.980875 0.240425 0.761881 Sr\n0.259550 0.019125 0.761881 Sr\n0.759575 0.740450 0.761881 Sr\n0.019125 0.759575 0.238119 Sr\n0.740450 0.980875 0.238119 Sr\n0.240425 0.259550 0.238119 Sr\n0.666667 0.333333 0.482600 Gd\n0.333333 0.666667 0.517400 Gd\n0.966855 0.374323 0.261162 P\n0.407467 0.033145 0.261162 P\n0.625677 0.592533 0.261162 P\n0.033145 0.625677 0.738838 P\n0.592533 0.966855 0.738838 P\n0.374323 0.407467 0.738838 P\n0.147566 0.497794 0.280892 O\n0.350227 0.852434 0.280892 O\n0.502206 0.649773 0.280892 O\n0.852434 0.502206 0.719108 O\n0.649773 0.147566 0.719108 O\n0.497794 0.350227 0.719108 O\n0.869047 0.460074 0.232700 O\n0.591027 0.130953 0.232700 O\n0.539926 0.408973 0.232700 O\n0.130953 0.539926 0.767300 O\n0.408973 0.869047 0.767300 O\n0.460074 0.591027 0.767300 O\n0.944522 0.260174 0.099127 O\n0.315652 0.055478 0.099127 O\n0.739826 0.684348 0.099127 O\n0.055478 0.739826 0.900873 O\n0.684348 0.944522 0.900873 O\n0.260174 0.315652 0.900873 O\n0.894880 0.271050 0.439867 O\n0.376169 0.105120 0.439867 O\n0.728950 0.623831 0.439867 O\n0.105120 0.728950 0.560133 O\n0.623831 0.894880 0.560133 O\n0.271050 0.376169 0.560133 O\n0.000000 0.000000 0.737390 F\n0.000000 0.000000 0.262610 F\n",
"nsites": 42,
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"elements": [
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],
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"density": 4.235655821134723,
"density_atomic": 0.0717072606220123,
"volume": 585.714746814733,
"volume_molar": 8.3982301203002,
"formula_full": "Na2 Sr6 Gd2 P6 O24 F2",
"formula_reduced": "NaSr3GdP3O12F",
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"energy": -337.06642673,
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"updated_at": "2021-11-28T01:37:19.431000Z",
"spacegroup": 147
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{
"id": "mp-771007",
"created_at": "2022-09-04T14:46:12.302124Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n0.211352 6.518289 5.103232\n0.077902 -6.576822 5.177760\n8.670011 0.090341 0.295290\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.503046 0.254646 0.087179 Na\n0.003218 0.754715 0.087177 Na\n0.625785 0.122221 0.743602 Na\n0.125779 0.622235 0.743592 Na\n0.132471 0.103591 0.281940 Li\n0.632714 0.603511 0.282124 Li\n0.365132 0.883924 0.275446 Li\n0.864978 0.383844 0.275568 Li\n0.863612 0.893292 0.719715 Li\n0.363505 0.393461 0.719532 Li\n0.507015 0.723639 0.905099 Li\n0.006999 0.223630 0.905024 Li\n0.270345 0.521834 0.339896 Fe\n0.729369 0.490108 0.655817 Fe\n0.770199 0.022039 0.340061 Fe\n0.229844 0.990021 0.655496 Fe\n0.483824 0.241617 0.416856 P\n0.983843 0.741543 0.416865 P\n0.522748 0.772262 0.582434 P\n0.022716 0.272279 0.582421 P\n0.727481 0.968556 0.040735 C\n0.227541 0.468447 0.040672 C\n0.264713 0.016050 0.957350 C\n0.764773 0.516151 0.957408 C\n0.273285 0.019896 0.106800 O\n0.773473 0.520032 0.106825 O\n0.849429 0.091974 0.069384 O\n0.349371 0.591968 0.069340 O\n0.630514 0.889797 0.156095 O\n0.130748 0.389509 0.156072 O\n0.444317 0.382388 0.315994 O\n0.944130 0.882196 0.316000 O\n0.636917 0.200050 0.328478 O\n0.136894 0.699993 0.328422 O\n0.332632 0.087354 0.425089 O\n0.832657 0.587184 0.425198 O\n0.471272 0.715304 0.419948 O\n0.971093 0.215304 0.419945 O\n0.524154 0.297568 0.581609 O\n0.024226 0.797542 0.581564 O\n0.685368 0.912275 0.565794 O\n0.185273 0.412353 0.565684 O\n0.384769 0.832910 0.675595 O\n0.884733 0.332879 0.675691 O\n0.551409 0.627354 0.687364 O\n0.051519 0.127395 0.687264 O\n0.365999 0.125243 0.866720 O\n0.865907 0.625335 0.866671 O\n0.153723 0.904099 0.894497 O\n0.653738 0.404119 0.894645 O\n0.700395 0.922195 0.900679 O\n0.200410 0.422168 0.900623 O\n",
"nsites": 52,
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"volume_molar": 6.751545897999994,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
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"updated_at": "2021-11-28T01:37:24.296000Z",
"spacegroup": 1
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{
"id": "mp-1177396",
"created_at": "2022-09-04T14:46:08.572185Z",
"structure_string": "Li4 Mn3 V2 Cr1 P6 O24\n1.0\n8.457842 0.000000 0.000000\n3.711872 7.673096 0.000000\n3.721087 2.409450 7.296121\nLi Mn V Cr P O\n4 3 2 1 6 24\ndirect\n0.752682 0.144749 0.352469 Li\n0.265387 0.858150 0.651872 Li\n0.645707 0.263310 0.863337 Li\n0.865004 0.645324 0.265278 Li\n0.348015 0.348287 0.344869 Mn\n0.151450 0.152924 0.150573 Mn\n0.655890 0.658256 0.660512 Mn\n0.009210 0.002765 0.999488 V\n0.492076 0.502304 0.500747 V\n0.853370 0.849527 0.853066 Cr\n0.059133 0.746037 0.446650 P\n0.442725 0.058345 0.750160 P\n0.747182 0.443872 0.058118 P\n0.244428 0.557539 0.939661 P\n0.568137 0.941961 0.248006 P\n0.928878 0.242490 0.553599 P\n0.464705 0.913548 0.674425 O\n0.672329 0.465220 0.913033 O\n0.916161 0.663543 0.473004 O\n0.065645 0.902561 0.261602 O\n0.009035 0.810060 0.610743 O\n0.257369 0.601547 0.436687 O\n0.254030 0.080546 0.897099 O\n0.450390 0.248701 0.592851 O\n0.170197 0.409290 0.976790 O\n0.604228 0.428790 0.256989 O\n0.096497 0.758548 0.911102 O\n0.405553 0.001753 0.183452 O\n0.607787 0.004025 0.818088 O\n0.892996 0.250475 0.082869 O\n0.394469 0.580297 0.741845 O\n0.811613 0.607920 0.009262 O\n0.579054 0.743470 0.396627 O\n0.763393 0.908005 0.094804 O\n0.733904 0.396951 0.582043 O\n0.940800 0.175532 0.410233 O\n0.911522 0.094963 0.753834 O\n0.094465 0.300604 0.504030 O\n0.309693 0.528622 0.092438 O\n0.564889 0.086189 0.310749 O\n",
"nsites": 40,
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"formula_full": "Li4 Mn3 V2 Cr1 P6 O24",
"formula_reduced": "Li4Mn3V2Cr(PO4)6",
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{
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