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{
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{
"id": "mp-1184508",
"created_at": "2022-09-04T14:41:45.187239Z",
"structure_string": "Gd1 Sn1 Pd2\n1.0\n0.000000 3.421559 3.421559\n3.421559 0.000000 3.421559\n3.421559 3.421559 0.000000\nGd Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Gd1 Sn1 Pd2",
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{
"id": "mp-1218756",
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"formula_full": "Sr2 La1 Mn2 O7",
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"formula_anonymous": "AB2C2D7",
"energy": -95.41881923,
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"spacegroup": 139
},
{
"id": "mp-768477",
"created_at": "2022-09-04T14:47:59.858800Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n8.682116 0.000000 0.000000\n-2.244498 8.831046 0.000000\n-2.110674 -3.951563 11.758195\nLi Mn P O\n6 12 12 48\ndirect\n0.012965 0.861440 0.872718 Li\n0.500000 0.500000 0.000000 Li\n0.498805 0.248380 0.749427 Li\n0.500000 0.000000 0.500000 Li\n0.501195 0.751620 0.250573 Li\n0.987035 0.138560 0.127282 Li\n0.616613 0.896092 0.960723 Mn\n0.263497 0.491112 0.755324 Mn\n0.933922 0.483870 0.868145 Mn\n0.064014 0.009135 0.628069 Mn\n0.381409 0.604647 0.538402 Mn\n0.729484 0.008301 0.738690 Mn\n0.270516 0.991699 0.261310 Mn\n0.618591 0.395353 0.461598 Mn\n0.935986 0.990865 0.371931 Mn\n0.066078 0.516130 0.131855 Mn\n0.736503 0.508888 0.244676 Mn\n0.383387 0.103908 0.039277 Mn\n0.126329 0.234100 0.891147 P\n0.344847 0.880138 0.749890 P\n0.709780 0.270454 0.980060 P\n0.654633 0.622966 0.750715 P\n0.131844 0.738631 0.392201 P\n0.290532 0.230283 0.520692 P\n0.709468 0.769717 0.479308 P\n0.868156 0.261369 0.607799 P\n0.345367 0.377034 0.249285 P\n0.290220 0.729546 0.019940 P\n0.655153 0.119862 0.250110 P\n0.873671 0.765900 0.108853 P\n0.042639 0.356186 0.952782 O\n0.402922 0.926958 0.882821 O\n0.168402 0.637384 0.900718 O\n0.167200 0.134901 0.970104 O\n0.172848 0.903092 0.724774 O\n0.535759 0.270287 0.994702 O\n0.277399 0.328337 0.861667 O\n0.469527 0.986938 0.706231 O\n0.999571 0.384073 0.714135 O\n0.675386 0.804369 0.799683 O\n0.330916 0.701000 0.700066 O\n0.529399 0.516946 0.794059 O\n0.724937 0.350944 0.885274 O\n0.045483 0.857862 0.452750 O\n0.737092 0.105165 0.934959 O\n0.831460 0.611769 0.786647 O\n0.186236 0.650394 0.473586 O\n0.268423 0.397103 0.568047 O\n0.828810 0.865473 0.597949 O\n0.594091 0.573611 0.617073 O\n0.274347 0.149293 0.614984 O\n0.534243 0.769297 0.495119 O\n0.280534 0.832654 0.359501 O\n0.004715 0.889616 0.215316 O\n0.995285 0.110384 0.784684 O\n0.719466 0.167346 0.640499 O\n0.465757 0.230703 0.504881 O\n0.725653 0.850707 0.385016 O\n0.405909 0.426389 0.382927 O\n0.171190 0.134527 0.402051 O\n0.731577 0.602897 0.431953 O\n0.813764 0.349606 0.526414 O\n0.168540 0.388231 0.213353 O\n0.262908 0.894835 0.065041 O\n0.954517 0.142138 0.547250 O\n0.275063 0.649056 0.114726 O\n0.470601 0.483054 0.205941 O\n0.669084 0.299000 0.299934 O\n0.324614 0.195631 0.200317 O\n0.000429 0.615927 0.285865 O\n0.530473 0.013062 0.293769 O\n0.722601 0.671663 0.138333 O\n0.464241 0.729713 0.005298 O\n0.827152 0.096908 0.275226 O\n0.832800 0.865099 0.029896 O\n0.831598 0.362616 0.099282 O\n0.597078 0.073042 0.117179 O\n0.957361 0.643814 0.047218 O\n",
"nsites": 78,
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"elements": [
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"O"
],
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"density": 3.3901617865459706,
"density_atomic": 0.08651994074507662,
"volume": 901.5262762352106,
"volume_molar": 6.960407864521899,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -620.22733732,
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"updated_at": "2021-11-28T01:38:23.827000Z",
"spacegroup": 2
},
{
"id": "mp-540750",
"created_at": "2022-09-04T14:44:51.746025Z",
"structure_string": "Cs4 Nb4 P8 O32\n1.0\n9.048715 0.000000 0.000000\n0.000000 4.995033 0.000000\n0.000000 3.215915 18.731646\nCs Nb P O\n4 4 8 32\ndirect\n0.289551 0.835696 0.939423 Cs\n0.789551 0.164304 0.560577 Cs\n0.710449 0.164304 0.060577 Cs\n0.210449 0.835696 0.439423 Cs\n0.942775 0.338880 0.832025 Nb\n0.442775 0.661120 0.667975 Nb\n0.057225 0.661120 0.167975 Nb\n0.557225 0.338880 0.332025 Nb\n0.715381 0.808878 0.892684 P\n0.215381 0.191122 0.607316 P\n0.284619 0.191122 0.107316 P\n0.784619 0.808878 0.392684 P\n0.619242 0.127103 0.757507 P\n0.119242 0.872897 0.742493 P\n0.380758 0.872897 0.242493 P\n0.880758 0.127103 0.257507 P\n0.066828 0.408350 0.897752 O\n0.566828 0.591650 0.602248 O\n0.933172 0.591650 0.102248 O\n0.433172 0.408350 0.397752 O\n0.773045 0.577084 0.855375 O\n0.273045 0.422916 0.644625 O\n0.226955 0.422916 0.144625 O\n0.726955 0.577084 0.355375 O\n0.841773 0.016924 0.896092 O\n0.341773 0.983076 0.603908 O\n0.158227 0.983076 0.103908 O\n0.658227 0.016924 0.396092 O\n0.638173 0.721422 0.961991 O\n0.138173 0.278578 0.538009 O\n0.361827 0.278578 0.038009 O\n0.861827 0.721422 0.461991 O\n0.591219 0.966744 0.837733 O\n0.091219 0.033256 0.662267 O\n0.408781 0.033256 0.162267 O\n0.908781 0.966744 0.337733 O\n0.778277 0.219724 0.750212 O\n0.278277 0.780276 0.749788 O\n0.221723 0.780276 0.249788 O\n0.721723 0.219724 0.250212 O\n0.004857 0.640008 0.750447 O\n0.504857 0.359992 0.749553 O\n0.995143 0.359992 0.249553 O\n0.495143 0.640008 0.250447 O\n0.081919 0.070492 0.794011 O\n0.581919 0.929508 0.705989 O\n0.918081 0.929508 0.205989 O\n0.418081 0.070492 0.294011 O\n",
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"formula_full": "Cs4 Nb4 P8 O32",
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"updated_at": "2021-11-28T01:36:43.510000Z",
"spacegroup": 14
},
{
"id": "mp-37995",
"created_at": "2022-09-04T14:43:35.231538Z",
"structure_string": "Ti3 Zn2 O8\n1.0\n5.099653 -3.006666 0.000000\n5.099653 3.006666 0.000000\n3.326976 0.000000 4.896707\nTi Zn O\n3 2 8\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.615562 0.615562 0.615562 Zn\n0.384438 0.384438 0.384438 Zn\n0.252487 0.787396 0.252487 O\n0.252487 0.252487 0.787396 O\n0.787396 0.252487 0.252487 O\n0.243215 0.243215 0.243215 O\n0.756785 0.756785 0.756785 O\n0.747513 0.747513 0.212604 O\n0.212604 0.747513 0.747513 O\n0.747513 0.212604 0.747513 O\n",
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],
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"density": 4.450025178201096,
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"volume": 150.1619593812529,
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"formula_full": "Ti3 Zn2 O8",
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"energy": -103.37279815,
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"spacegroup": 166
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{
"id": "mp-768515",
"created_at": "2022-09-04T14:44:05.128553Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n8.662220 0.000000 0.000000\n-0.084793 8.665420 0.000000\n-4.238818 -4.296093 11.924955\nLi Mn P O\n6 12 12 48\ndirect\n0.120050 0.145534 0.131877 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.249011 0.250296 0.748978 Li\n0.750989 0.749704 0.251022 Li\n0.879950 0.854466 0.868123 Li\n0.005877 0.687975 0.071277 Mn\n0.562313 0.246138 0.182761 Mn\n0.112351 0.640476 0.376094 Mn\n0.396850 0.855583 0.125832 Mn\n0.505563 0.189693 0.570578 Mn\n0.939495 0.257755 0.324193 Mn\n0.060505 0.742245 0.675807 Mn\n0.494437 0.810307 0.429422 Mn\n0.887649 0.359524 0.623906 Mn\n0.603150 0.144417 0.874168 Mn\n0.437687 0.753862 0.817239 Mn\n0.994123 0.312025 0.928723 Mn\n0.314474 0.530435 0.185157 P\n0.664604 0.084004 0.375351 P\n0.834144 0.413987 0.125483 P\n0.184916 0.968730 0.313036 P\n0.218054 0.432719 0.564528 P\n0.719841 0.937602 0.062894 P\n0.280159 0.062398 0.937106 P\n0.781946 0.567281 0.435472 P\n0.815084 0.031270 0.686964 P\n0.165856 0.586013 0.874517 P\n0.335396 0.915996 0.624649 P\n0.685526 0.469565 0.814843 P\n0.378518 0.046545 0.052193 O\n0.138435 0.498744 0.094835 O\n0.123990 0.132636 0.300656 O\n0.363172 0.359604 0.186310 O\n0.535181 0.095717 0.267906 O\n0.849107 0.282238 0.019440 O\n0.360323 0.000261 0.404529 O\n0.752403 0.111463 0.155276 O\n0.651917 0.390786 0.118746 O\n0.433963 0.624330 0.153512 O\n0.121074 0.449336 0.449770 O\n0.201897 0.874834 0.197467 O\n0.298983 0.631164 0.299573 O\n0.066596 0.874527 0.344550 O\n0.120345 0.316639 0.596210 O\n0.628993 0.816482 0.094508 O\n0.359207 0.098948 0.632256 O\n0.847218 0.106102 0.382223 O\n0.856006 0.595872 0.132399 O\n0.751838 0.389249 0.345617 O\n0.967621 0.398237 0.230816 O\n0.653012 0.214393 0.482508 O\n0.384769 0.376491 0.562317 O\n0.887415 0.884725 0.051586 O\n0.112585 0.115275 0.948414 O\n0.615231 0.623509 0.437683 O\n0.032379 0.601763 0.769184 O\n0.346988 0.785607 0.517492 O\n0.248162 0.610751 0.654383 O\n0.143994 0.404128 0.867601 O\n0.152782 0.893898 0.617777 O\n0.640793 0.901052 0.367744 O\n0.371007 0.183518 0.905492 O\n0.933404 0.125473 0.655450 O\n0.879655 0.683361 0.403790 O\n0.701017 0.368836 0.700427 O\n0.798103 0.125166 0.802533 O\n0.878926 0.550664 0.550230 O\n0.566037 0.375670 0.846488 O\n0.348083 0.609214 0.881254 O\n0.247597 0.888537 0.844724 O\n0.639677 0.999739 0.595471 O\n0.150893 0.717762 0.980560 O\n0.464819 0.904283 0.732094 O\n0.636828 0.640396 0.813690 O\n0.876010 0.867364 0.699344 O\n0.861565 0.501256 0.905165 O\n0.621482 0.953455 0.947807 O\n",
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"formula_full": "Li6 Mn12 P12 O48",
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{
"id": "mp-773045",
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"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.155875 -2.970285 0.000000\n5.155875 2.970285 0.000000\n3.444702 0.000000 4.851769\nLi V Fe O\n2 3 1 8\ndirect\n0.121018 0.121018 0.121018 Li\n0.500610 0.500610 0.500610 Li\n0.495960 0.014360 0.495960 V\n0.014360 0.495960 0.495960 V\n0.495960 0.495960 0.014360 V\n0.879894 0.879894 0.879894 Fe\n0.258159 0.258159 0.258159 O\n0.249479 0.249479 0.714817 O\n0.714817 0.249479 0.249479 O\n0.249479 0.714817 0.249479 O\n0.750067 0.274811 0.750067 O\n0.274811 0.750067 0.750067 O\n0.750067 0.750067 0.274811 O\n0.745320 0.745320 0.745320 O\n",
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{
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"structure_string": "Er4 Rh4 O12\n1.0\n5.279614 0.000000 0.000000\n0.000000 5.767995 0.000000\n0.000000 0.000000 7.646642\nEr Rh O\n4 4 12\ndirect\n0.029444 0.416439 0.250000 Er\n0.970556 0.583561 0.750000 Er\n0.529444 0.083561 0.750000 Er\n0.470556 0.916439 0.250000 Er\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.322610 0.189505 0.065752 O\n0.677390 0.810495 0.934248 O\n0.822610 0.310495 0.934248 O\n0.677390 0.810495 0.565752 O\n0.177390 0.689505 0.065752 O\n0.322610 0.189505 0.434248 O\n0.177390 0.689505 0.434248 O\n0.822610 0.310495 0.565752 O\n0.638704 0.555726 0.250000 O\n0.361296 0.444274 0.750000 O\n0.138704 0.944274 0.750000 O\n0.861296 0.055726 0.250000 O\n",
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{
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"structure_string": "Mn4 O8\n1.0\n1.449891 -4.713784 0.000000\n1.449891 4.713784 0.000000\n0.000000 0.000000 9.590060\nMn O\n4 8\ndirect\n0.134927 0.865073 0.423772 Mn\n0.865073 0.134927 0.923772 Mn\n0.865073 0.134927 0.576228 Mn\n0.134927 0.865073 0.076228 Mn\n0.762310 0.237690 0.108239 O\n0.237690 0.762310 0.891760 O\n0.500000 0.500000 0.000000 O\n0.762310 0.237690 0.391760 O\n0.947628 0.052372 0.750000 O\n0.500000 0.500000 0.500000 O\n0.052372 0.947628 0.250000 O\n0.237690 0.762310 0.608240 O\n",
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"structure_string": "Li4 Ti5 Co3 O16\n1.0\n2.927577 5.012179 0.000000\n-2.927577 5.012179 0.000000\n0.000000 0.060902 9.515297\nLi Ti Co O\n4 5 3 16\ndirect\n0.333571 0.333571 0.107771 Li\n0.011362 0.011362 0.008077 Li\n0.004255 0.004255 0.504566 Li\n0.665075 0.665075 0.598104 Li\n0.824707 0.824707 0.273452 Ti\n0.651470 0.161418 0.778883 Ti\n0.333420 0.333420 0.496498 Ti\n0.161418 0.651470 0.778883 Ti\n0.654148 0.654148 0.005817 Ti\n0.172689 0.172689 0.790793 Co\n0.828970 0.343655 0.288054 Co\n0.343655 0.828970 0.288054 Co\n0.666318 0.174640 0.402579 O\n0.483995 0.483995 0.664923 O\n0.339156 0.339156 0.898480 O\n0.003075 0.003075 0.695123 O\n0.003787 0.003787 0.196505 O\n0.174640 0.666318 0.402579 O\n0.499348 0.035660 0.650805 O\n0.035660 0.499348 0.650805 O\n0.833116 0.833116 0.904161 O\n0.168371 0.168371 0.399139 O\n0.964896 0.517127 0.162835 O\n0.517127 0.964896 0.162835 O\n0.666347 0.666347 0.393156 O\n0.819622 0.339930 0.908893 O\n0.521521 0.521521 0.169887 O\n0.339930 0.819622 0.908893 O\n",
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}