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{
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{
"id": "mp-1350565",
"created_at": "2022-09-04T14:46:57.651662Z",
"structure_string": "Li8 Mn12 Sn4 O32\n1.0\n8.726275 0.000000 0.000000\n0.000000 8.726275 0.000000\n0.000000 0.000000 8.347680\nLi Mn Sn O\n8 12 4 32\ndirect\n0.746258 0.499154 0.874701 Li\n0.500846 0.253742 0.625299 Li\n0.000846 0.246258 0.124701 Li\n0.246258 0.000846 0.875299 Li\n0.753742 0.999154 0.375299 Li\n0.999154 0.753742 0.624701 Li\n0.499154 0.746258 0.125299 Li\n0.253742 0.500846 0.374701 Li\n0.126724 0.377479 0.741605 Mn\n0.877479 0.373276 0.491605 Mn\n0.628310 0.371690 0.250000 Mn\n0.128310 0.128310 0.500000 Mn\n0.377479 0.126724 0.258395 Mn\n0.626724 0.122521 0.008395 Mn\n0.373276 0.877479 0.508395 Mn\n0.622521 0.873276 0.758395 Mn\n0.871690 0.871690 0.000000 Mn\n0.371690 0.628310 0.750000 Mn\n0.122521 0.626724 0.991605 Mn\n0.873276 0.622521 0.241605 Mn\n0.374673 0.374673 0.000000 Sn\n0.874673 0.125327 0.750000 Sn\n0.125327 0.874673 0.250000 Sn\n0.625327 0.625327 0.500000 Sn\n0.371971 0.403395 0.752763 O\n0.134962 0.379752 0.975477 O\n0.854710 0.385470 0.259324 O\n0.879752 0.365038 0.725477 O\n0.640214 0.381923 0.481802 O\n0.114530 0.354710 0.509324 O\n0.403395 0.371971 0.247237 O\n0.618077 0.359786 0.018198 O\n0.118077 0.140214 0.731802 O\n0.903395 0.128029 0.502763 O\n0.614530 0.145290 0.240676 O\n0.140214 0.118077 0.268198 O\n0.379752 0.134962 0.024523 O\n0.354710 0.114530 0.490676 O\n0.634962 0.120248 0.774523 O\n0.871971 0.096605 0.997237 O\n0.128029 0.903395 0.497237 O\n0.365038 0.879752 0.274523 O\n0.645290 0.885470 0.990676 O\n0.620248 0.865038 0.524523 O\n0.859786 0.881923 0.768198 O\n0.385470 0.854710 0.740676 O\n0.096605 0.871971 0.002763 O\n0.881923 0.859786 0.231802 O\n0.381923 0.640214 0.518198 O\n0.596605 0.628029 0.747237 O\n0.885470 0.645290 0.009324 O\n0.359786 0.618077 0.981802 O\n0.120248 0.634962 0.225477 O\n0.145290 0.614530 0.759324 O\n0.865038 0.620248 0.475477 O\n0.628029 0.596605 0.252763 O\n",
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"formula_full": "Li8 Mn12 Sn4 O32",
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"updated_at": "2021-11-28T01:37:45.846000Z",
"spacegroup": 92
},
{
"id": "mp-755729",
"created_at": "2022-09-04T14:44:59.434949Z",
"structure_string": "Fe6 O7 F5\n1.0\n4.694507 0.000000 0.000000\n0.110726 5.632454 0.000000\n0.058799 0.557633 7.727163\nFe O F\n6 7 5\ndirect\n0.523509 0.159998 0.335399 Fe\n0.460603 0.479286 0.985549 Fe\n0.526072 0.823715 0.663260 Fe\n0.993819 0.673766 0.323955 Fe\n0.966234 0.349395 0.677113 Fe\n0.015643 0.013854 0.017091 Fe\n0.807527 0.631108 0.552427 O\n0.805481 0.962266 0.234633 O\n0.803539 0.295749 0.906798 O\n0.691596 0.129325 0.563767 O\n0.305470 0.540150 0.759278 O\n0.312048 0.201393 0.114005 O\n0.192843 0.700448 0.100619 O\n0.702436 0.796168 0.899154 F\n0.692453 0.466344 0.229900 F\n0.298625 0.871000 0.436716 F\n0.202119 0.037490 0.769012 F\n0.199983 0.368546 0.431324 F\n",
"nsites": 18,
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"elements": [
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"density": 4.405416665315507,
"density_atomic": 0.08809774397472467,
"volume": 204.31851246002643,
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"formula_full": "Fe6 O7 F5",
"formula_reduced": "Fe6O7F5",
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"energy": -129.06411294999998,
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"spacegroup": 1
},
{
"id": "mp-774798",
"created_at": "2022-09-04T14:46:25.904198Z",
"structure_string": "Li8 Mn12 Sn4 O32\n1.0\n8.347680 0.000000 0.000000\n0.000000 8.709009 0.000000\n0.000000 0.000000 8.743540\nLi Mn Sn O\n8 12 4 32\ndirect\n0.249789 0.748898 0.746273 Li\n0.000153 0.503749 0.501375 Li\n0.499847 0.496251 0.001375 Li\n0.250211 0.251102 0.246273 Li\n0.750211 0.248898 0.753727 Li\n0.999847 0.003749 0.998625 Li\n0.500153 0.996251 0.498625 Li\n0.749789 0.751102 0.253727 Li\n0.116693 0.627224 0.126739 Mn\n0.866653 0.623996 0.877125 Mn\n0.625073 0.621514 0.628404 Mn\n0.874927 0.378486 0.128404 Mn\n0.633347 0.376004 0.377125 Mn\n0.383307 0.372776 0.626739 Mn\n0.883307 0.127224 0.373261 Mn\n0.133347 0.123996 0.622875 Mn\n0.374927 0.121514 0.871596 Mn\n0.125073 0.878486 0.371596 Mn\n0.366653 0.876004 0.122875 Mn\n0.616693 0.872776 0.873261 Mn\n0.374953 0.624673 0.374433 Sn\n0.125047 0.375327 0.874433 Sn\n0.625047 0.124673 0.125567 Sn\n0.874953 0.875327 0.625567 Sn\n0.127852 0.653140 0.371986 O\n0.350565 0.629496 0.134977 O\n0.634412 0.635214 0.854725 O\n0.099958 0.615809 0.879108 O\n0.856890 0.631667 0.640230 O\n0.884242 0.605150 0.115813 O\n0.622381 0.620996 0.403420 O\n0.393026 0.609233 0.618144 O\n0.106974 0.390767 0.118144 O\n0.877619 0.379004 0.903420 O\n0.615758 0.394850 0.615813 O\n0.643110 0.368333 0.140230 O\n0.400042 0.384191 0.379108 O\n0.865588 0.364786 0.354725 O\n0.149435 0.370504 0.634977 O\n0.372148 0.346860 0.871986 O\n0.872148 0.153140 0.128014 O\n0.649435 0.129496 0.365023 O\n0.365588 0.135214 0.645275 O\n0.900042 0.115809 0.620892 O\n0.143110 0.131667 0.859770 O\n0.115758 0.105150 0.384187 O\n0.377619 0.120996 0.096580 O\n0.606974 0.109233 0.881856 O\n0.893026 0.890767 0.381856 O\n0.122381 0.879004 0.596580 O\n0.384242 0.894850 0.884187 O\n0.356890 0.868333 0.359770 O\n0.599958 0.884191 0.120892 O\n0.134412 0.864786 0.145275 O\n0.850565 0.870504 0.865023 O\n0.627852 0.846860 0.628014 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Sn",
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"volume": 635.6555350489906,
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"formula_full": "Li8 Mn12 Sn4 O32",
"formula_reduced": "Li2Mn3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -416.22507768,
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{
"id": "mp-756982",
"created_at": "2022-09-04T14:46:53.544748Z",
"structure_string": "Li8 Cr8 P8 O32\n1.0\n5.774383 0.000000 0.000000\n0.000000 7.781853 0.000000\n0.000000 0.000000 14.145792\nLi Cr P O\n8 8 8 32\ndirect\n0.421993 0.173613 0.526967 Li\n0.921993 0.173613 0.973033 Li\n0.421993 0.326387 0.026967 Li\n0.921993 0.326387 0.473033 Li\n0.078007 0.673613 0.526967 Li\n0.578007 0.673613 0.973033 Li\n0.078007 0.826387 0.026967 Li\n0.578007 0.826387 0.473033 Li\n0.129188 0.140473 0.188486 Cr\n0.629188 0.140473 0.311514 Cr\n0.629188 0.359527 0.811514 Cr\n0.129188 0.359527 0.688486 Cr\n0.370812 0.640473 0.188486 Cr\n0.870812 0.640473 0.311514 Cr\n0.370812 0.859527 0.688486 Cr\n0.870812 0.859527 0.811514 Cr\n0.891981 0.031966 0.627240 P\n0.391981 0.031966 0.872760 P\n0.891981 0.468034 0.127240 P\n0.391981 0.468034 0.372760 P\n0.608019 0.531966 0.627240 P\n0.108019 0.531966 0.872760 P\n0.608019 0.968034 0.127240 P\n0.108019 0.968034 0.372760 P\n0.824391 0.991589 0.066475 O\n0.324391 0.991589 0.433525 O\n0.320782 0.076580 0.768780 O\n0.820782 0.076580 0.731220 O\n0.463642 0.138242 0.133869 O\n0.963642 0.138242 0.366131 O\n0.050751 0.178971 0.588900 O\n0.550751 0.178971 0.911100 O\n0.050751 0.321029 0.088900 O\n0.550751 0.321029 0.411100 O\n0.463642 0.361758 0.633869 O\n0.963642 0.361758 0.866131 O\n0.820782 0.423420 0.231220 O\n0.320782 0.423420 0.268780 O\n0.824391 0.508411 0.566475 O\n0.324391 0.508411 0.933525 O\n0.175609 0.491589 0.433525 O\n0.675609 0.491589 0.066475 O\n0.679218 0.576580 0.731220 O\n0.179218 0.576580 0.768780 O\n0.036358 0.638242 0.133869 O\n0.536358 0.638242 0.366131 O\n0.449249 0.678971 0.588900 O\n0.949249 0.678971 0.911100 O\n0.449249 0.821029 0.088900 O\n0.949249 0.821029 0.411100 O\n0.036358 0.861758 0.633869 O\n0.536358 0.861758 0.866131 O\n0.679218 0.923420 0.231220 O\n0.179218 0.923420 0.268780 O\n0.675609 0.008411 0.566475 O\n0.175609 0.008411 0.933525 O\n",
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"formula_full": "Li8 Cr8 P8 O32",
"formula_reduced": "LiCrPO4",
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{
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"structure_string": "Ga1 Cu1 O2\n1.0\n5.838968 -1.506647 0.000000\n5.838968 1.506647 0.000000\n5.450204 0.000000 2.580468\nGa Cu O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.892107 0.892107 0.892107 O\n0.107893 0.107893 0.107893 O\n",
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{
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"structure_string": "Lu2 B2 O6\n1.0\n5.589452 -2.461994 0.000000\n5.589452 2.461994 0.000000\n4.505013 0.000000 4.124105\nLu B O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.031945 0.750000 0.468055 O\n0.750000 0.468055 0.031945 O\n0.531945 0.968055 0.250000 O\n0.968055 0.250000 0.531945 O\n0.250000 0.531945 0.968055 O\n0.468055 0.031945 0.750000 O\n",
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{
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{
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"structure_string": "Li1 Y1 B4 H16\n1.0\n6.279204 0.000000 0.000000\n0.000000 6.279204 0.000000\n0.000000 0.000000 6.333247\nLi Y B H\n1 1 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Y\n0.744622 0.744622 0.309371 B\n0.255378 0.255378 0.309371 B\n0.744622 0.255378 0.690629 B\n0.255378 0.744622 0.690629 B\n0.760974 0.760974 0.503667 H\n0.239026 0.239026 0.503667 H\n0.760974 0.239026 0.496333 H\n0.239026 0.760974 0.496333 H\n0.863308 0.863308 0.215621 H\n0.136692 0.136692 0.215621 H\n0.863308 0.136692 0.784379 H\n0.136692 0.863308 0.784379 H\n0.782302 0.555498 0.266674 H\n0.217698 0.444502 0.266674 H\n0.782302 0.444502 0.733326 H\n0.217698 0.555498 0.733326 H\n0.555498 0.217698 0.733326 H\n0.444502 0.782302 0.733326 H\n0.444502 0.217698 0.266674 H\n0.555498 0.782302 0.266674 H\n",
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{
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"structure_string": "Li20 Mn8 P12 O48\n1.0\n8.922320 0.000000 0.000000\n0.000000 8.899195 0.000000\n0.000000 0.113618 12.579606\nLi Mn P O\n20 8 12 48\ndirect\n0.519467 0.200615 0.092330 Li\n0.095776 0.176814 0.446973 Li\n0.727639 0.120477 0.496491 Li\n0.645293 0.154857 0.733650 Li\n0.770078 0.042477 0.932456 Li\n0.270078 0.957523 0.067544 Li\n0.145293 0.845143 0.266350 Li\n0.227639 0.879523 0.503509 Li\n0.595776 0.823186 0.553027 Li\n0.019467 0.799385 0.907670 Li\n0.983253 0.704474 0.587894 Li\n0.406754 0.672180 0.944764 Li\n0.776670 0.636607 0.006144 Li\n0.682558 0.595894 0.239570 Li\n0.734746 0.547033 0.446073 Li\n0.234746 0.452967 0.553927 Li\n0.182558 0.404106 0.760430 Li\n0.276670 0.363393 0.993856 Li\n0.906754 0.327820 0.055236 Li\n0.483253 0.295526 0.412106 Li\n0.535318 0.991997 0.350666 Mn\n0.035318 0.008003 0.649334 Mn\n0.439801 0.994410 0.857383 Mn\n0.939801 0.005590 0.142617 Mn\n0.045837 0.499677 0.349128 Mn\n0.545837 0.500323 0.650872 Mn\n0.933923 0.498506 0.852401 Mn\n0.433923 0.501494 0.147599 Mn\n0.247718 0.196878 0.242479 P\n0.393122 0.146428 0.595173 P\n0.101685 0.150313 0.906972 P\n0.893122 0.853572 0.404827 P\n0.601685 0.849687 0.093028 P\n0.747718 0.803122 0.757521 P\n0.243470 0.698096 0.740629 P\n0.403345 0.650159 0.402850 P\n0.110816 0.648989 0.092862 P\n0.903345 0.349841 0.597150 P\n0.610816 0.351011 0.907138 P\n0.743470 0.301904 0.259371 P\n0.858746 0.218570 0.190597 O\n0.869848 0.177726 0.607940 O\n0.683152 0.208313 0.355340 O\n0.595997 0.181153 0.939676 O\n0.379120 0.163509 0.319629 O\n0.234182 0.092378 0.561178 O\n0.419665 0.126210 0.715134 O\n0.972524 0.124857 0.988998 O\n0.255485 0.094465 0.949422 O\n0.182564 0.045279 0.200392 O\n0.061291 0.068106 0.804576 O\n0.516957 0.058906 0.532868 O\n0.016957 0.941094 0.467132 O\n0.561291 0.931894 0.195424 O\n0.682564 0.954721 0.799608 O\n0.755485 0.905535 0.050578 O\n0.919665 0.873790 0.284866 O\n0.472524 0.875143 0.011002 O\n0.734182 0.907622 0.438822 O\n0.879120 0.836491 0.680371 O\n0.183152 0.791687 0.644660 O\n0.369848 0.822274 0.392060 O\n0.095997 0.818847 0.060324 O\n0.358746 0.781430 0.809403 O\n0.629560 0.717049 0.692539 O\n0.907851 0.683869 0.438008 O\n0.617320 0.675125 0.107887 O\n0.807690 0.711938 0.855851 O\n0.114443 0.650230 0.816747 O\n0.262838 0.589144 0.048412 O\n0.525120 0.625081 0.490779 O\n0.115137 0.635443 0.215579 O\n0.253205 0.573917 0.432111 O\n0.310475 0.548897 0.693921 O\n0.471838 0.584986 0.300122 O\n0.979686 0.561715 0.041150 O\n0.479686 0.438285 0.958850 O\n0.971838 0.415014 0.699878 O\n0.810475 0.451103 0.306079 O\n0.753205 0.426083 0.567889 O\n0.025120 0.374919 0.509221 O\n0.615137 0.364557 0.784421 O\n0.762838 0.410856 0.951588 O\n0.614443 0.349770 0.183253 O\n0.407851 0.316131 0.561992 O\n0.307690 0.288062 0.144149 O\n0.117320 0.324875 0.892113 O\n0.129560 0.282951 0.307461 O\n",
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],
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"formula_full": "Li20 Mn8 P12 O48",
"formula_reduced": "Li5Mn2(PO4)3",
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"updated_at": "2021-11-28T01:34:38.835000Z",
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},
{
"id": "mp-34864",
"created_at": "2022-09-04T14:40:40.680720Z",
"structure_string": "V2 Fe4 O8\n1.0\n-3.017816 3.060166 4.301716\n3.017816 -3.060166 4.301716\n3.017816 3.060166 -4.301716\nV Fe O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.620395 0.870395 0.750000 Fe\n0.379605 0.129605 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.251496 0.265089 0.513593 O\n0.251496 0.737903 0.986407 O\n0.767027 0.263450 0.503577 O\n0.259873 0.263450 0.996423 O\n0.740127 0.736550 0.003577 O\n0.748504 0.262097 0.013593 O\n0.232973 0.736550 0.496423 O\n0.748504 0.734911 0.486407 O\n",
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"elements": [
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"formula_full": "V2 Fe4 O8",
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"updated_at": "2021-11-28T01:35:06.519000Z",
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},
{
"id": "mp-567219",
"created_at": "2022-09-04T14:44:00.427334Z",
"structure_string": "Li4 Ca3 Si2 N6\n1.0\n4.877430 2.909600 0.000000\n-4.877430 2.909600 0.000000\n0.000000 0.051202 5.998556\nLi Ca Si N\n4 3 2 6\ndirect\n0.314933 0.963972 0.126292 Li\n0.963972 0.314933 0.126292 Li\n0.685067 0.036028 0.873708 Li\n0.036028 0.685067 0.873708 Li\n0.315217 0.684783 0.500000 Ca\n0.684783 0.315217 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.118962 0.118962 0.669235 Si\n0.881038 0.881038 0.330765 Si\n0.933752 0.635137 0.209244 N\n0.192506 0.192506 0.367069 N\n0.807494 0.807494 0.632931 N\n0.066248 0.364863 0.790756 N\n0.364863 0.066248 0.790756 N\n0.635137 0.933752 0.209244 N\n",
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{
"id": "mp-1103592",
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"structure_string": "Hf2 Ta2 N2 O6\n1.0\n5.128718 0.000000 0.000000\n0.000000 5.072272 0.000000\n0.000000 0.852611 5.235741\nHf Ta N O\n2 2 2 6\ndirect\n0.461142 0.281912 0.536705 Hf\n0.961142 0.718088 0.463295 Hf\n0.054144 0.287975 0.037390 Ta\n0.554144 0.712025 0.962610 Ta\n0.266347 0.552302 0.211581 N\n0.766347 0.447698 0.788419 N\n0.310823 0.060608 0.900344 O\n0.810823 0.939392 0.099656 O\n0.655754 0.924380 0.601050 O\n0.155754 0.075620 0.398950 O\n0.752690 0.446111 0.271239 O\n0.252690 0.553889 0.728761 O\n",
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}