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{
"id": "mp-850936",
"created_at": "2022-09-04T14:42:52.329344Z",
"structure_string": "Ni6 O1 F11\n1.0\n3.310347 4.555357 0.000000\n-3.310347 4.555357 0.000000\n0.000000 2.769109 6.817681\nNi O F\n6 1 11\ndirect\n0.666864 0.655512 0.838942 Ni\n0.669769 0.665975 0.333305 Ni\n0.334025 0.330231 0.666695 Ni\n0.344488 0.333136 0.161058 Ni\n0.000871 0.999129 0.500000 Ni\n0.992665 0.007335 0.000000 Ni\n0.691388 0.308612 0.000000 O\n0.637423 0.022604 0.670661 F\n0.977396 0.362577 0.329339 F\n0.898322 0.900764 0.297903 F\n0.564248 0.564654 0.631071 F\n0.230610 0.234313 0.964357 F\n0.099236 0.101678 0.702097 F\n0.765687 0.769390 0.035643 F\n0.435346 0.435752 0.368929 F\n0.365428 0.970097 0.332824 F\n0.029903 0.634572 0.667176 F\n0.296330 0.703670 0.000000 F\n",
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"formula_full": "Ni6 O1 F11",
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"updated_at": "2021-11-28T01:35:58.172000Z",
"spacegroup": 5
},
{
"id": "mp-850937",
"created_at": "2022-09-04T14:41:55.386074Z",
"structure_string": "V4 F16\n1.0\n5.080695 0.000000 0.000000\n0.000000 7.531057 0.000000\n0.000000 1.767161 7.338830\nV F\n4 16\ndirect\n0.746120 0.189822 0.198994 V\n0.753880 0.689822 0.198994 V\n0.246120 0.310178 0.801006 V\n0.253880 0.810178 0.801006 V\n0.051968 0.283753 0.034653 F\n0.448032 0.783753 0.034653 F\n0.642425 0.444911 0.184465 F\n0.448629 0.101461 0.304847 F\n0.857575 0.944911 0.184465 F\n0.051371 0.601461 0.304847 F\n0.950546 0.192090 0.385812 F\n0.549454 0.692090 0.385812 F\n0.450546 0.307910 0.614188 F\n0.049454 0.807910 0.614188 F\n0.948629 0.398539 0.695153 F\n0.142425 0.055089 0.815535 F\n0.551371 0.898539 0.695153 F\n0.357575 0.555089 0.815535 F\n0.551968 0.216247 0.965347 F\n0.948032 0.716247 0.965347 F\n",
"nsites": 20,
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"elements": [
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"volume": 280.8056790372099,
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"formula_full": "V4 F16",
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"updated_at": "2021-11-28T01:35:37.442000Z",
"spacegroup": 14
},
{
"id": "mp-850939",
"created_at": "2022-09-04T14:46:20.473161Z",
"structure_string": "Li2 Mn1 V1 P4 O14\n1.0\n4.854780 -0.015621 0.004812\n0.101694 8.336835 -0.004639\n-2.261363 -0.186684 6.708292\nLi Mn V P O\n2 1 1 4 14\ndirect\n0.172642 0.859216 0.670747 Li\n0.824486 0.355997 0.329947 Li\n0.790956 0.998777 0.271768 Mn\n0.211359 0.499436 0.725272 V\n0.402755 0.175536 0.522722 P\n0.220091 0.785797 0.091007 P\n0.784191 0.288949 0.912340 P\n0.600458 0.680794 0.480663 P\n0.042901 0.326748 0.843315 O\n0.141891 0.698986 0.888719 O\n0.188516 0.033542 0.477751 O\n0.248474 0.337737 0.505038 O\n0.388843 0.674776 0.601839 O\n0.594698 0.438140 0.910424 O\n0.591881 0.153188 0.752391 O\n0.405170 0.657120 0.247983 O\n0.405869 0.935380 0.096090 O\n0.610461 0.171586 0.397102 O\n0.755983 0.841350 0.506464 O\n0.809035 0.536925 0.513393 O\n0.865157 0.207909 0.111706 O\n0.944180 0.827691 0.143319 O\n",
"nsites": 22,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8591085491381265,
"density_atomic": 0.08099999030971243,
"volume": 271.60497076457125,
"volume_molar": 7.434742568454241,
"formula_full": "Li2 Mn1 V1 P4 O14",
"formula_reduced": "Li2MnV(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -171.61290649,
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"updated_at": "2021-11-28T01:37:27.513000Z",
"spacegroup": 1
},
{
"id": "mp-850940",
"created_at": "2022-09-04T14:46:10.662678Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.880547 0.000000 0.000000\n0.271192 5.856905 0.000000\n0.071359 0.166421 15.952091\nMn O F\n12 5 19\ndirect\n0.044898 0.198584 0.425059 Mn\n0.986453 0.853403 0.250314 Mn\n0.972744 0.161096 0.084684 Mn\n0.992497 0.164271 0.746466 Mn\n0.990806 0.837059 0.583582 Mn\n0.017280 0.839719 0.905017 Mn\n0.507085 0.351524 0.588005 Mn\n0.507176 0.331492 0.924835 Mn\n0.511751 0.321080 0.244915 Mn\n0.521050 0.649435 0.080989 Mn\n0.493546 0.645507 0.417078 Mn\n0.490244 0.652002 0.752327 Mn\n0.221427 0.882705 0.800170 O\n0.309525 0.400965 0.482347 O\n0.718669 0.373643 0.031955 O\n0.704611 0.389417 0.695399 O\n0.784833 0.109204 0.187914 O\n0.237450 0.103530 0.307725 F\n0.223515 0.119763 0.636742 F\n0.204773 0.123176 0.978114 F\n0.235806 0.891741 0.130983 F\n0.237240 0.892316 0.473423 F\n0.262801 0.396850 0.139613 F\n0.262509 0.605035 0.302673 F\n0.264953 0.612538 0.644161 F\n0.261555 0.382747 0.814287 F\n0.272616 0.622864 0.971093 F\n0.728633 0.618328 0.195670 F\n0.742023 0.385013 0.357082 F\n0.742076 0.608381 0.527319 F\n0.724045 0.609957 0.859982 F\n0.770398 0.120695 0.529049 F\n0.759312 0.875275 0.364878 F\n0.777877 0.869745 0.013494 F\n0.769986 0.111318 0.858749 F\n0.747834 0.889621 0.693906 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.0065964204689095,
"density_atomic": 0.07894928535603636,
"volume": 455.9889280523739,
"volume_molar": 7.627859749258079,
"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
"formula_anonymous": "A5B12C19",
"energy": -266.62199565,
"energy_per_atom": -7.406166545833333,
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"updated_at": "2021-11-28T01:37:23.346000Z",
"spacegroup": 1
},
{
"id": "mp-850942",
"created_at": "2022-09-04T14:44:14.177173Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.842625 0.000000 0.000000\n0.527735 5.798401 0.000000\n0.211424 0.308024 15.816692\nMn O F\n12 7 17\ndirect\n0.003017 0.823117 0.416814 Mn\n0.967903 0.166456 0.245171 Mn\n0.004151 0.846387 0.084297 Mn\n0.994914 0.848878 0.746696 Mn\n0.991815 0.182995 0.583204 Mn\n0.989984 0.170730 0.904718 Mn\n0.489804 0.648776 0.595462 Mn\n0.491485 0.672705 0.926897 Mn\n0.505322 0.647897 0.257026 Mn\n0.492850 0.336547 0.084246 Mn\n0.491107 0.349290 0.406963 Mn\n0.513238 0.348513 0.746957 Mn\n0.777695 0.112927 0.133774 O\n0.776151 0.111262 0.795906 O\n0.717685 0.392937 0.308900 O\n0.707315 0.395286 0.642665 O\n0.274960 0.609125 0.036616 O\n0.286515 0.609491 0.357338 O\n0.266367 0.609612 0.696578 O\n0.763333 0.890305 0.307231 F\n0.776890 0.890206 0.637819 F\n0.786632 0.886647 0.974379 F\n0.756954 0.121582 0.468422 F\n0.735009 0.618385 0.149997 F\n0.723220 0.620365 0.487981 F\n0.750429 0.618429 0.815860 F\n0.731400 0.381961 0.980479 F\n0.273102 0.372023 0.190540 F\n0.266984 0.383701 0.514382 F\n0.300778 0.379198 0.856571 F\n0.234967 0.874920 0.196249 F\n0.237922 0.881047 0.531699 F\n0.213656 0.109570 0.356188 F\n0.240950 0.104497 0.018682 F\n0.228114 0.881282 0.852879 F\n0.237383 0.102953 0.690413 F\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.091203325104186,
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"volume": 444.1245126610537,
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"formula_full": "Mn12 O7 F17",
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"energy": -269.90075023,
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"spacegroup": 1
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{
"id": "mp-850943",
"created_at": "2022-09-04T14:47:11.809423Z",
"structure_string": "Li6 Ti1 Ni3 P6 O24\n1.0\n8.601910 0.000000 0.000000\n4.164535 7.569522 0.000000\n4.160245 2.440248 7.191186\nLi Ti Ni P O\n6 1 3 6 24\ndirect\n0.977036 0.998889 0.984148 Li\n0.256095 0.648510 0.842435 Li\n0.520860 0.512297 0.496541 Li\n0.705856 0.357512 0.150114 Li\n0.349492 0.160150 0.700075 Li\n0.156417 0.701531 0.353188 Li\n0.148658 0.146445 0.148024 Ti\n0.857331 0.858607 0.853805 Ni\n0.642449 0.644047 0.641181 Ni\n0.353952 0.353079 0.352447 Ni\n0.953616 0.552079 0.249889 P\n0.550094 0.250970 0.955514 P\n0.249981 0.958177 0.548759 P\n0.752506 0.046898 0.452423 P\n0.450689 0.751106 0.037787 P\n0.045994 0.460638 0.755150 P\n0.865211 0.492820 0.737529 O\n0.723990 0.873538 0.479561 O\n0.941395 0.736983 0.086305 O\n0.446805 0.718769 0.880457 O\n0.766090 0.554697 0.408281 O\n0.012953 0.385156 0.183970 O\n0.741118 0.100037 0.917966 O\n0.526410 0.422321 0.779768 O\n0.405559 0.765460 0.553266 O\n0.819857 0.999469 0.607900 O\n0.897456 0.101349 0.252220 O\n0.615351 0.808975 0.982223 O\n0.385398 0.178323 0.021289 O\n0.097604 0.928150 0.741882 O\n0.178853 0.018064 0.386746 O\n0.578796 0.227797 0.456486 O\n0.456269 0.578251 0.219696 O\n0.253901 0.900679 0.102150 O\n0.037885 0.608081 0.812812 O\n0.222418 0.455922 0.575165 O\n0.532051 0.298324 0.115230 O\n0.101218 0.258011 0.899176 O\n0.310012 0.111395 0.523672 O\n0.112379 0.525494 0.305769 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Li6 Ti1 Ni3 P6 O24",
"formula_reduced": "Li6TiNi3(PO4)6",
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{
"id": "mp-850944",
"created_at": "2022-09-04T14:41:29.152997Z",
"structure_string": "Li21 Co8 O18\n1.0\n7.693323 0.000000 0.000000\n3.822924 6.799284 0.000000\n2.101733 1.644518 9.361072\nLi Co O\n21 8 18\ndirect\n0.030074 0.161973 0.132202 Li\n0.894364 0.614773 0.095340 Li\n0.418372 0.919640 0.133705 Li\n0.260598 0.335276 0.158002 Li\n0.174967 0.869171 0.345997 Li\n0.155345 0.713768 0.151692 Li\n0.528588 0.623426 0.392975 Li\n0.416939 0.077062 0.380125 Li\n0.301096 0.466683 0.376952 Li\n0.677720 0.186194 0.384680 Li\n0.332746 0.821287 0.604887 Li\n0.705362 0.538699 0.622533 Li\n0.587387 0.931218 0.623456 Li\n0.470340 0.378666 0.610091 Li\n0.846060 0.124466 0.630759 Li\n0.844916 0.314826 0.853390 Li\n0.733620 0.677612 0.846643 Li\n0.493773 0.115460 0.888633 Li\n0.788915 0.053871 0.855311 Li\n0.094789 0.385074 0.905232 Li\n0.029570 0.786163 0.843657 Li\n0.030297 0.668334 0.623631 Co\n0.838076 0.752723 0.369388 Co\n0.179223 0.235764 0.634136 Co\n0.271444 0.964916 0.852936 Co\n0.581516 0.475505 0.118253 Co\n0.716527 0.036763 0.144298 Co\n0.981096 0.311127 0.374016 Co\n0.408222 0.531276 0.878145 Co\n0.710645 0.904649 0.019907 O\n0.392798 0.680168 0.223715 O\n0.200345 0.115187 0.285519 O\n0.515241 0.258711 0.224787 O\n0.049626 0.532519 0.288743 O\n0.922598 0.957817 0.263567 O\n0.739162 0.346614 0.475049 O\n0.595025 0.795005 0.468821 O\n0.418413 0.206377 0.529618 O\n0.265483 0.661812 0.525154 O\n0.035933 0.052953 0.766690 O\n0.945442 0.471017 0.712377 O\n0.484345 0.733603 0.773880 O\n0.815033 0.880836 0.714780 O\n0.596696 0.312418 0.791568 O\n0.261478 0.106417 0.981697 O\n0.835783 0.435856 0.018871 O\n0.170440 0.562193 0.984928 O\n",
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"O"
],
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"formula_full": "Li21 Co8 O18",
"formula_reduced": "Li21(Co4O9)2",
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{
"id": "mp-850945",
"created_at": "2022-09-04T14:42:27.041377Z",
"structure_string": "Li47 Ni8 O32\n1.0\n9.160415 0.000000 0.000000\n0.001812 9.402270 0.000000\n0.011606 0.033923 9.423171\nLi Ni O\n47 8 32\ndirect\n0.117003 0.148339 0.364604 Li\n0.119986 0.648171 0.132939 Li\n0.116317 0.115298 0.604137 Li\n0.115227 0.613396 0.894127 Li\n0.121509 0.364854 0.612447 Li\n0.121454 0.860350 0.887314 Li\n0.133789 0.882015 0.351320 Li\n0.116723 0.378287 0.142242 Li\n0.133906 0.106200 0.125614 Li\n0.137624 0.612266 0.377992 Li\n0.161166 0.371732 0.881631 Li\n0.160496 0.875309 0.617666 Li\n0.333277 0.374705 0.380654 Li\n0.340840 0.874233 0.116767 Li\n0.365184 0.608079 0.871038 Li\n0.366255 0.108273 0.627788 Li\n0.366833 0.880433 0.851219 Li\n0.367121 0.381022 0.647383 Li\n0.379968 0.861461 0.385559 Li\n0.378778 0.361829 0.114894 Li\n0.383854 0.114455 0.106952 Li\n0.386020 0.613898 0.392543 Li\n0.384465 0.147060 0.868665 Li\n0.383019 0.647674 0.630387 Li\n0.603577 0.351252 0.369810 Li\n0.617492 0.848789 0.129532 Li\n0.615941 0.383527 0.608869 Li\n0.615998 0.887059 0.892300 Li\n0.617860 0.640868 0.883561 Li\n0.619984 0.138060 0.613827 Li\n0.633615 0.620246 0.348319 Li\n0.632266 0.114741 0.147978 Li\n0.634511 0.890967 0.370612 Li\n0.649769 0.391056 0.125435 Li\n0.661156 0.126402 0.882820 Li\n0.658748 0.626525 0.618443 Li\n0.840833 0.119740 0.385334 Li\n0.845662 0.607849 0.115718 Li\n0.868129 0.391189 0.635976 Li\n0.866864 0.892833 0.871167 Li\n0.863863 0.621817 0.851583 Li\n0.864656 0.120242 0.652261 Li\n0.881738 0.641732 0.390416 Li\n0.881266 0.154029 0.114200 Li\n0.884909 0.884526 0.391507 Li\n0.884552 0.361120 0.896819 Li\n0.883931 0.853940 0.630081 Li\n0.101189 0.120919 0.867263 Ni\n0.098826 0.623817 0.633317 Ni\n0.401318 0.122590 0.368747 Ni\n0.402397 0.621799 0.130120 Ni\n0.598057 0.378322 0.869071 Ni\n0.598422 0.877636 0.629616 Ni\n0.887277 0.376468 0.360087 Ni\n0.899535 0.877442 0.130578 Ni\n0.011025 0.484175 0.762924 O\n0.010825 0.984483 0.735213 O\n0.027943 0.250720 0.006922 O\n0.020201 0.759183 0.491045 O\n0.250901 0.007174 0.980392 O\n0.249252 0.511101 0.520323 O\n0.235907 0.233613 0.735603 O\n0.236050 0.735145 0.759999 O\n0.264291 0.232774 0.240031 O\n0.264785 0.734099 0.260291 O\n0.251198 0.009721 0.480837 O\n0.249498 0.510013 0.019768 O\n0.479377 0.257569 0.510542 O\n0.479496 0.758760 0.988677 O\n0.490053 0.982520 0.238971 O\n0.489300 0.484352 0.261183 O\n0.510394 0.516919 0.736034 O\n0.510968 0.016382 0.760084 O\n0.521581 0.240914 0.011002 O\n0.521287 0.741711 0.488995 O\n0.739061 0.499327 0.975197 O\n0.749217 0.990488 0.518321 O\n0.735999 0.265432 0.741027 O\n0.735998 0.767578 0.758042 O\n0.758337 0.261819 0.256145 O\n0.766244 0.762445 0.259830 O\n0.754995 0.486855 0.477056 O\n0.751774 0.992187 0.018677 O\n0.981568 0.739776 0.992207 O\n0.977425 0.253658 0.497415 O\n0.992613 0.511657 0.259198 O\n0.988080 0.016532 0.261336 O\n",
"nsites": 87,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 2.675657662323291,
"density_atomic": 0.10719494671461435,
"volume": 811.6054223304064,
"volume_molar": 5.617933442359718,
"formula_full": "Li47 Ni8 O32",
"formula_reduced": "Li47(NiO4)8",
"formula_anonymous": "A8B32C47",
"energy": -458.3100010400001,
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"formation_energy": null,
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"energy_uncorrected": -415.99800104,
"band_gap": 1.067,
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"updated_at": "2021-11-28T01:35:51.507000Z",
"spacegroup": 1
},
{
"id": "mp-850947",
"created_at": "2022-09-04T14:40:17.541984Z",
"structure_string": "Li3 Mn5 Cr2 O12\n1.0\n4.568694 2.548544 0.000000\n-4.568694 2.548544 0.000000\n0.000000 1.919586 9.888058\nLi Mn Cr O\n3 5 2 12\ndirect\n0.683235 0.846207 0.733681 Li\n0.153793 0.316765 0.266319 Li\n0.081806 0.918194 0.500000 Li\n0.918206 0.081794 0.000000 Mn\n0.583366 0.416634 0.000000 Mn\n0.423478 0.576522 0.500000 Mn\n0.484140 0.001159 0.260477 Mn\n0.998841 0.515860 0.739523 Mn\n0.744054 0.255946 0.500000 Cr\n0.249606 0.750394 0.000000 Cr\n0.879618 0.362532 0.114325 O\n0.942483 0.764383 0.890231 O\n0.637468 0.120382 0.885675 O\n0.711951 0.549543 0.606944 O\n0.450457 0.288049 0.393056 O\n0.753574 0.960584 0.386628 O\n0.235617 0.057517 0.109769 O\n0.544078 0.732610 0.106003 O\n0.397021 0.850842 0.613210 O\n0.267390 0.455922 0.893997 O\n0.039416 0.246426 0.613372 O\n0.149158 0.602979 0.386790 O\n",
"nsites": 22,
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"elements": [
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"Cr",
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],
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"density": 4.265572573195857,
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"volume": 230.26355631810696,
"volume_molar": 6.303088854753762,
"formula_full": "Li3 Mn5 Cr2 O12",
"formula_reduced": "Li3Mn5Cr2O12",
"formula_anonymous": "A2B3C5D12",
"energy": -176.61622586,
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"updated_at": "2021-11-28T01:34:54.665000Z",
"spacegroup": 5
},
{
"id": "mp-850948",
"created_at": "2022-09-04T14:42:15.628178Z",
"structure_string": "Li1 Mn1 Cr2 O6\n1.0\n1.466900 6.445668 0.000000\n-1.466900 6.445668 0.000000\n0.000000 1.389249 5.819087\nLi Mn Cr O\n1 1 2 6\ndirect\n0.334023 0.334023 0.835515 Li\n0.662992 0.662992 0.654764 Mn\n0.332487 0.332487 0.331564 Cr\n0.007652 0.007652 0.013367 Cr\n0.172419 0.172419 0.441346 O\n0.850067 0.850067 0.092306 O\n0.162652 0.162652 0.874859 O\n0.817160 0.817160 0.570098 O\n0.493006 0.493006 0.222037 O\n0.509028 0.509028 0.787835 O\n",
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"elements": [
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"Cr",
"O"
],
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"density": 3.9516425503795745,
"density_atomic": 0.09087547902229405,
"volume": 110.04068542567734,
"volume_molar": 6.626804969603094,
"formula_full": "Li1 Mn1 Cr2 O6",
"formula_reduced": "LiMnCr2O6",
"formula_anonymous": "ABC2D6",
"energy": -80.90084381,
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"updated_at": "2021-11-28T01:35:39.299000Z",
"spacegroup": 8
},
{
"id": "mp-850949",
"created_at": "2022-09-04T14:47:16.541220Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n10.045670 0.000000 0.000000\n0.000000 4.824483 0.000000\n0.000000 0.009326 6.016169\nLi Mn Si O\n4 4 4 16\ndirect\n0.304013 0.751401 0.256562 Li\n0.786515 0.260875 0.248423 Li\n0.286515 0.739125 0.751577 Li\n0.804013 0.248599 0.743438 Li\n0.023060 0.729884 0.996887 Mn\n0.071208 0.232039 0.496718 Mn\n0.571208 0.767961 0.503282 Mn\n0.523060 0.270116 0.003113 Mn\n0.203967 0.183414 0.016923 Si\n0.891032 0.687291 0.482606 Si\n0.391032 0.312709 0.517394 Si\n0.703967 0.816586 0.983077 Si\n0.358204 0.066890 0.021016 O\n0.192739 0.521013 0.008140 O\n0.628218 0.982385 0.190578 O\n0.133202 0.030551 0.235660 O\n0.956267 0.534951 0.259504 O\n0.237698 0.434256 0.504943 O\n0.900556 0.025084 0.488847 O\n0.472240 0.479336 0.315316 O\n0.972240 0.520664 0.684684 O\n0.400556 0.974916 0.511153 O\n0.737698 0.565744 0.495057 O\n0.456267 0.465049 0.740496 O\n0.633202 0.969449 0.764340 O\n0.128218 0.017615 0.809422 O\n0.692739 0.478987 0.991860 O\n0.858204 0.933110 0.978984 O\n",
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"elements": [
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"Mn",
"Si",
"O"
],
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"density": 3.5073033207316406,
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"volume": 291.57461807061713,
"volume_molar": 6.271083543087486,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -218.99822704,
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"band_gap": 0.7303999999999999,
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"updated_at": "2021-11-28T01:38:01.105000Z",
"spacegroup": 4
},
{
"id": "mp-850950",
"created_at": "2022-09-04T14:45:39.705860Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n5.321516 0.000000 0.000000\n0.328723 5.939052 0.000000\n2.132644 1.151471 11.759103\nLi Mn B O\n2 6 6 18\ndirect\n0.039475 0.411507 0.093977 Li\n0.702513 0.089737 0.760641 Li\n0.616732 0.246912 0.988709 Mn\n0.950894 0.596312 0.328826 Mn\n0.282045 0.904722 0.651105 Mn\n0.713865 0.099046 0.348683 Mn\n0.068240 0.420772 0.670604 Mn\n0.395370 0.759366 0.007983 Mn\n0.844922 0.857623 0.117124 B\n0.476088 0.460273 0.221020 B\n0.815579 0.827802 0.557057 B\n0.187858 0.189939 0.442882 B\n0.518156 0.522797 0.779568 B\n0.153765 0.140691 0.884397 B\n0.620284 0.963056 0.086203 O\n0.005786 0.732146 0.046355 O\n0.415660 0.433636 0.115747 O\n0.879545 0.871559 0.229502 O\n0.318229 0.574549 0.299766 O\n0.725363 0.385122 0.242312 O\n0.051463 0.741564 0.577223 O\n0.760447 0.818303 0.447836 O\n0.649081 0.925594 0.640299 O\n0.354130 0.098054 0.358721 O\n0.228196 0.185504 0.554074 O\n0.953195 0.288348 0.417743 O\n0.290599 0.628721 0.751602 O\n0.678240 0.407327 0.704264 O\n0.077717 0.107414 0.783048 O\n0.554739 0.526755 0.892507 O\n0.996334 0.242739 0.970199 O\n0.406364 0.073428 0.898371 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1114271069280255,
"density_atomic": 0.08610399138314727,
"volume": 371.6436309857665,
"volume_molar": 6.994032057355573,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -264.41073636,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:08.692000Z",
"spacegroup": 1
}
]
}