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{
"count": 146323,
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"results": [
{
"id": "mp-778832",
"created_at": "2022-09-04T14:45:24.096111Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n5.284925 0.000000 0.000000\n-0.007908 9.137889 0.000000\n-2.290329 -4.547853 10.437441\nLi Mn B O\n6 8 8 24\ndirect\n0.085034 0.908944 0.834018 Li\n0.301748 0.184602 0.329485 Li\n0.575518 0.407333 0.839635 Li\n0.390764 0.554734 0.091832 Li\n0.666245 0.806392 0.647911 Li\n0.824536 0.670081 0.327965 Li\n0.090675 0.597737 0.867205 Mn\n0.161174 0.980889 0.614677 Mn\n0.346156 0.540540 0.380379 Mn\n0.596885 0.094829 0.872635 Mn\n0.384703 0.909953 0.112093 Mn\n0.651664 0.461315 0.614274 Mn\n0.827204 0.003210 0.362378 Mn\n0.911199 0.374319 0.123864 Mn\n0.119048 0.271330 0.885269 B\n0.152035 0.647236 0.628630 B\n0.351097 0.860023 0.363506 B\n0.595835 0.761928 0.867197 B\n0.386650 0.253272 0.128590 B\n0.661604 0.128846 0.622293 B\n0.829752 0.339817 0.360579 B\n0.900144 0.728200 0.131625 B\n0.028899 0.783869 0.638463 O\n0.050087 0.536360 0.664176 O\n0.189455 0.116981 0.827384 O\n0.261676 0.404179 0.898956 O\n0.107531 0.862789 0.395766 O\n0.361403 0.799062 0.908778 O\n0.125442 0.717015 0.085393 O\n0.384071 0.625329 0.583451 O\n0.264378 0.134422 0.143434 O\n0.292202 0.406726 0.164055 O\n0.567368 0.015977 0.661100 O\n0.434181 0.983295 0.332835 O\n0.584741 0.277903 0.664017 O\n0.682245 0.611912 0.842608 O\n0.502261 0.740254 0.366738 O\n0.732741 0.875761 0.847530 O\n0.598667 0.370403 0.403350 O\n0.888987 0.288298 0.934053 O\n0.603068 0.230579 0.074769 O\n0.849189 0.083365 0.546507 O\n0.789211 0.877255 0.176359 O\n0.778676 0.598931 0.138199 O\n0.929423 0.450646 0.315658 O\n0.960069 0.212832 0.359725 O\n",
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"elements": [
"Li",
"Mn",
"B",
"O"
],
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"density": 3.134986863346492,
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"volume": 504.05594382803133,
"volume_molar": 6.598904010102301,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.64951825,
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"updated_at": "2021-11-28T01:37:09.353000Z",
"spacegroup": 1
},
{
"id": "mp-766707",
"created_at": "2022-09-04T14:42:48.245331Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.370322 0.000000 0.000000\n0.000000 8.649739 0.000000\n0.000000 0.886577 9.626219\nLi Co P C O\n12 4 4 4 28\ndirect\n0.758398 0.886945 0.355347 Li\n0.741602 0.886945 0.855347 Li\n0.492969 0.718780 0.622756 Li\n0.007031 0.718780 0.122756 Li\n0.250290 0.639123 0.362511 Li\n0.249710 0.639123 0.862511 Li\n0.749710 0.360877 0.637489 Li\n0.750290 0.360877 0.137489 Li\n0.507031 0.281220 0.377244 Li\n0.992969 0.281220 0.877244 Li\n0.241602 0.113055 0.644653 Li\n0.258398 0.113055 0.144653 Li\n0.996807 0.739512 0.621754 Co\n0.503193 0.739512 0.121754 Co\n0.003193 0.260488 0.378246 Co\n0.496807 0.260488 0.878246 Co\n0.762227 0.593144 0.386404 P\n0.737773 0.593144 0.886404 P\n0.237773 0.406856 0.613596 P\n0.262227 0.406856 0.113596 P\n0.245662 0.952227 0.401850 C\n0.254338 0.952227 0.901850 C\n0.754338 0.047773 0.598150 C\n0.745662 0.047773 0.098150 C\n0.269636 0.935598 0.273440 O\n0.781876 0.907468 0.556142 O\n0.230364 0.935598 0.773440 O\n0.251909 0.833886 0.495301 O\n0.718124 0.907468 0.056142 O\n0.248091 0.833886 0.995301 O\n0.947273 0.694172 0.327729 O\n0.561891 0.684589 0.332927 O\n0.938109 0.684589 0.832927 O\n0.552727 0.694172 0.827729 O\n0.238666 0.574272 0.656961 O\n0.766132 0.586634 0.549011 O\n0.261334 0.574272 0.156961 O\n0.733868 0.586634 0.049011 O\n0.233868 0.413366 0.450989 O\n0.761334 0.425728 0.343039 O\n0.266132 0.413366 0.950989 O\n0.738666 0.425728 0.843039 O\n0.052727 0.305828 0.672271 O\n0.438109 0.315411 0.667073 O\n0.447273 0.305828 0.172271 O\n0.061891 0.315411 0.167073 O\n0.748091 0.166114 0.504699 O\n0.218124 0.092532 0.443858 O\n0.751909 0.166114 0.004699 O\n0.730364 0.064402 0.726560 O\n0.281876 0.092532 0.943858 O\n0.769636 0.064402 0.226560 O\n",
"nsites": 52,
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"elements": [
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"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P",
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"density_atomic": 0.09803546600615044,
"volume": 530.4202868453513,
"volume_molar": 6.142818517965925,
"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -366.59280784,
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"band_gap": 2.8344,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.315000Z",
"spacegroup": 14
},
{
"id": "mp-778377",
"created_at": "2022-09-04T14:39:30.218096Z",
"structure_string": "Ba10 Y6 F38\n1.0\n8.242771 0.000000 0.000000\n3.035646 11.296153 0.000000\n4.099989 0.124478 11.105113\nBa Y F\n10 6 38\ndirect\n0.281512 0.461949 0.480136 Ba\n0.258627 0.171974 0.273816 Ba\n0.270122 0.669374 0.806080 Ba\n0.570868 0.719493 0.173252 Ba\n0.948195 0.814737 0.323263 Ba\n0.051805 0.185263 0.676737 Ba\n0.429132 0.280507 0.826748 Ba\n0.729878 0.330626 0.193920 Ba\n0.741373 0.828026 0.726184 Ba\n0.718488 0.538051 0.519864 Ba\n0.161283 0.516805 0.164849 Y\n0.741671 0.003485 0.012635 Y\n0.664287 0.161983 0.485942 Y\n0.335713 0.838017 0.514058 Y\n0.258329 0.996515 0.987365 Y\n0.838717 0.483195 0.835151 Y\n0.280115 0.663625 0.158631 F\n0.271213 0.486877 0.969960 F\n0.087449 0.853420 0.666640 F\n0.044367 0.557847 0.359091 F\n0.018964 0.376890 0.212568 F\n0.364098 0.391886 0.229147 F\n0.612197 0.178389 0.091171 F\n0.202968 0.177745 0.051500 F\n0.353656 0.647587 0.561986 F\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.000000 F\n0.134013 0.288606 0.464130 F\n0.541518 0.182253 0.346262 F\n0.682143 0.920355 0.191273 F\n0.199297 0.934416 0.173412 F\n0.439380 0.464261 0.693177 F\n0.389442 0.237843 0.608086 F\n0.747720 0.203569 0.627961 F\n0.928303 0.658502 0.162288 F\n0.260234 0.028883 0.485118 F\n0.739766 0.971117 0.514882 F\n0.071697 0.341498 0.837712 F\n0.252280 0.796431 0.372039 F\n0.610558 0.762157 0.391914 F\n0.560620 0.535739 0.306823 F\n0.800703 0.065584 0.826588 F\n0.317857 0.079645 0.808727 F\n0.458482 0.817747 0.653738 F\n0.865987 0.711394 0.535870 F\n0.646344 0.352413 0.438014 F\n0.797032 0.822255 0.948500 F\n0.387803 0.821611 0.908829 F\n0.635902 0.608114 0.770853 F\n0.981036 0.623110 0.787432 F\n0.955633 0.442153 0.640909 F\n0.912551 0.146580 0.333360 F\n0.728787 0.513123 0.030040 F\n0.719885 0.336375 0.841369 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 4.2213771760543795,
"density_atomic": 0.05222362055429182,
"volume": 1034.0148658184557,
"volume_molar": 11.531450129428247,
"formula_full": "Ba10 Y6 F38",
"formula_reduced": "Ba5Y3F19",
"formula_anonymous": "A3B5C19",
"energy": -358.33633606,
"energy_per_atom": -6.635858075185185,
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"updated_at": "2021-11-28T01:34:29.819000Z",
"spacegroup": 2
},
{
"id": "mp-781598",
"created_at": "2022-09-04T14:41:30.479400Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n-7.863447 0.000000 0.000000\n-0.901137 -7.880384 0.000000\n3.005899 2.842660 8.116450\nLi Mn B O\n6 8 8 24\ndirect\n0.076661 0.233253 0.775193 Li\n0.657998 0.001058 0.721333 Li\n0.173831 0.509766 0.723695 Li\n0.421393 0.257554 0.218449 Li\n0.327111 0.988275 0.276483 Li\n0.909256 0.749669 0.225291 Li\n0.024501 0.221996 0.412330 Mn\n0.461739 0.294153 0.577770 Mn\n0.772769 0.466460 0.922597 Mn\n0.289615 0.955841 0.911843 Mn\n0.721473 0.026862 0.075533 Mn\n0.213595 0.539729 0.079858 Mn\n0.537707 0.702955 0.426074 Mn\n0.968352 0.779478 0.574325 Mn\n0.460073 0.283980 0.907700 B\n0.037335 0.202357 0.080920 B\n0.701529 0.031616 0.403263 B\n0.210776 0.539824 0.406980 B\n0.806518 0.469649 0.607238 B\n0.282729 0.966801 0.583728 B\n0.954841 0.784188 0.904915 B\n0.548078 0.728798 0.106604 B\n0.009297 0.308395 0.981868 O\n0.253498 0.069027 0.480181 O\n0.309639 0.390706 0.881266 O\n0.192694 0.103364 0.112608 O\n0.577631 0.258764 0.815072 O\n0.075592 0.752406 0.813564 O\n0.228482 0.446140 0.515065 O\n0.555087 0.142141 0.379631 O\n0.077884 0.664903 0.387297 O\n0.816582 0.003607 0.306295 O\n0.329129 0.498804 0.312500 O\n0.491213 0.187476 0.015670 O\n0.532828 0.847471 0.017498 O\n0.683025 0.475950 0.686833 O\n0.160881 0.986499 0.675751 O\n0.952427 0.356419 0.622698 O\n0.431534 0.862668 0.610628 O\n0.782424 0.584918 0.515691 O\n0.911361 0.208203 0.163578 O\n0.421145 0.746778 0.188470 O\n0.821894 0.910316 0.888947 O\n0.684371 0.608135 0.117684 O\n0.737621 0.938533 0.514627 O\n0.973023 0.684000 0.009188 O\n",
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"elements": [
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"B",
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],
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"density": 3.141868495793999,
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"volume": 502.9519104341928,
"volume_molar": 6.584450435099179,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
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"updated_at": "2021-11-28T01:35:19.431000Z",
"spacegroup": 1
},
{
"id": "mp-754820",
"created_at": "2022-09-04T14:39:07.827540Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n-0.002101 0.003180 6.383578\n8.591695 0.031373 -0.002712\n0.832084 9.784815 0.004672\nLi Co P C O\n12 4 4 4 28\ndirect\n0.264028 0.109198 0.388696 Li\n0.266285 0.107106 0.888751 Li\n0.768089 0.891582 0.110164 Li\n0.765001 0.891865 0.612513 Li\n0.478908 0.283254 0.121368 Li\n0.478975 0.283608 0.621397 Li\n0.989599 0.716236 0.377231 Li\n0.980354 0.716188 0.878469 Li\n0.741422 0.358156 0.390621 Li\n0.741547 0.356725 0.889702 Li\n0.242221 0.643739 0.112333 Li\n0.241451 0.642736 0.608237 Li\n0.995682 0.267614 0.627673 Co\n0.495143 0.733097 0.872129 Co\n0.996308 0.267618 0.127850 Co\n0.503360 0.740035 0.370474 Co\n0.249700 0.408687 0.362043 P\n0.247604 0.408560 0.861974 P\n0.746771 0.590883 0.138136 P\n0.745712 0.591585 0.637451 P\n0.762309 0.041518 0.351918 C\n0.763092 0.040939 0.851964 C\n0.258621 0.957208 0.149373 C\n0.263531 0.959692 0.647877 C\n0.760647 0.064753 0.478088 O\n0.759983 0.065892 0.978096 O\n0.259346 0.933618 0.022877 O\n0.262485 0.935629 0.521491 O\n0.243699 0.100793 0.187687 O\n0.244808 0.102871 0.686420 O\n0.741266 0.897775 0.313061 O\n0.744982 0.897368 0.814144 O\n0.780476 0.155792 0.257009 O\n0.779669 0.155764 0.756755 O\n0.268152 0.840866 0.244040 O\n0.278538 0.844323 0.742733 O\n0.055577 0.317261 0.424867 O\n0.054941 0.316056 0.924920 O\n0.555010 0.684913 0.075839 O\n0.553253 0.684540 0.575806 O\n0.440518 0.309185 0.412000 O\n0.439863 0.310983 0.912262 O\n0.939758 0.687796 0.087940 O\n0.938571 0.688618 0.586131 O\n0.746691 0.421083 0.095727 O\n0.746325 0.421250 0.596116 O\n0.253299 0.578107 0.403970 O\n0.247977 0.578505 0.903955 O\n0.231059 0.414539 0.202321 O\n0.229661 0.415133 0.702382 O\n0.728205 0.583517 0.297745 O\n0.729522 0.585241 0.797273 O\n",
"nsites": 52,
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"elements": [
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"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P",
"density": 2.906223616572278,
"density_atomic": 0.09692654608230523,
"volume": 536.4887340135299,
"volume_molar": 6.213097446891687,
"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -366.53949181,
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"updated_at": "2021-11-28T01:34:24.708000Z",
"spacegroup": 4
},
{
"id": "mp-1047769",
"created_at": "2022-09-04T14:48:08.645983Z",
"structure_string": "Mg6 Mn6 As8 O32\n1.0\n5.267858 0.000000 0.000000\n0.000000 8.713788 0.000000\n0.000000 6.281230 15.211014\nMg Mn As O\n6 6 8 32\ndirect\n0.551636 0.316724 0.210361 Mg\n0.051636 0.683276 0.289639 Mg\n0.448364 0.683276 0.789639 Mg\n0.948364 0.316724 0.710361 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.496897 0.195326 0.625436 Mn\n0.503103 0.804674 0.374564 Mn\n0.996897 0.804674 0.874564 Mn\n0.003103 0.195326 0.125436 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.982319 0.031923 0.352810 As\n0.503976 0.417072 0.392543 As\n0.003976 0.582928 0.107457 As\n0.996024 0.417072 0.892543 As\n0.017681 0.968077 0.647190 As\n0.496024 0.582928 0.607457 As\n0.517681 0.031923 0.852810 As\n0.482319 0.968077 0.147190 As\n0.390531 0.820091 0.248130 O\n0.954242 0.751961 0.012248 O\n0.421129 0.394920 0.299195 O\n0.401133 0.162572 0.150309 O\n0.578871 0.605080 0.700805 O\n0.109469 0.820091 0.748130 O\n0.921129 0.605080 0.200805 O\n0.700414 0.504680 0.890131 O\n0.687101 0.072416 0.928465 O\n0.609469 0.179909 0.751870 O\n0.098867 0.162572 0.650309 O\n0.299586 0.495320 0.109869 O\n0.294320 0.569351 0.401885 O\n0.312899 0.927584 0.071535 O\n0.693923 0.977456 0.629212 O\n0.193923 0.022544 0.870788 O\n0.794320 0.430649 0.098115 O\n0.078871 0.394920 0.799195 O\n0.187101 0.927584 0.571535 O\n0.200414 0.495320 0.609869 O\n0.806077 0.977456 0.129212 O\n0.306077 0.022544 0.370788 O\n0.045758 0.248039 0.987752 O\n0.454242 0.248039 0.487752 O\n0.705680 0.430649 0.598115 O\n0.890531 0.179909 0.251870 O\n0.598867 0.837428 0.849691 O\n0.812899 0.072416 0.428465 O\n0.545758 0.751961 0.512248 O\n0.799586 0.504680 0.390131 O\n0.205680 0.569351 0.901885 O\n0.901133 0.837428 0.349691 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"As",
"O"
],
"chemical_system": "As-Mg-Mn-O",
"density": 3.773769087071594,
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"volume": 698.2311425748375,
"volume_molar": 8.086242737694809,
"formula_full": "Mg6 Mn6 As8 O32",
"formula_reduced": "Mg3Mn3(AsO4)4",
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"energy": -372.73749821,
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"updated_at": "2021-11-28T01:38:32.126000Z",
"spacegroup": 14
},
{
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{
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{
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{
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{
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}