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{
"id": "mp-758090",
"created_at": "2022-09-04T14:44:55.471895Z",
"structure_string": "Mn3 Fe1 Co2 P6 O24\n1.0\n7.306125 -4.292979 0.000000\n7.306125 4.292979 0.000000\n4.783629 0.000000 6.994714\nMn Fe Co P O\n3 1 2 6 24\ndirect\n0.642343 0.642343 0.642343 Mn\n0.856943 0.856943 0.856943 Mn\n0.356893 0.356893 0.356893 Mn\n0.143955 0.143955 0.143955 Fe\n0.001464 0.001464 0.001464 Co\n0.499331 0.499331 0.499331 Co\n0.956552 0.250038 0.545349 P\n0.545349 0.956552 0.250038 P\n0.250038 0.545349 0.956552 P\n0.749304 0.457706 0.039583 P\n0.457706 0.039583 0.749304 P\n0.039583 0.749304 0.457706 P\n0.511717 0.115680 0.311766 O\n0.311766 0.511717 0.115680 O\n0.115680 0.311766 0.511717 O\n0.937859 0.090595 0.745267 O\n0.991973 0.187552 0.387703 O\n0.756932 0.415444 0.558870 O\n0.745267 0.937859 0.090595 O\n0.558870 0.756932 0.415444 O\n0.813503 0.615009 0.006330 O\n0.415444 0.558870 0.756932 O\n0.908046 0.259824 0.056253 O\n0.615009 0.006330 0.813503 O\n0.387703 0.991973 0.187552 O\n0.090595 0.745267 0.937859 O\n0.585664 0.446056 0.238039 O\n0.187552 0.387703 0.991973 O\n0.446056 0.238039 0.585664 O\n0.259824 0.056253 0.908046 O\n0.238039 0.585664 0.446056 O\n0.006330 0.813503 0.615009 O\n0.056253 0.908046 0.259824 O\n0.879815 0.683064 0.497589 O\n0.683064 0.497589 0.879815 O\n0.497589 0.879815 0.683064 O\n",
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"formula_full": "Mn3 Fe1 Co2 P6 O24",
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{
"id": "mp-757046",
"created_at": "2022-09-04T14:44:55.473365Z",
"structure_string": "Li12 Mn4 B4 P4 O28\n1.0\n0.252101 0.000080 5.006314\n8.299908 -0.000223 0.456527\n-0.000376 13.396167 0.000236\nLi Mn B P O\n12 4 4 4 28\ndirect\n0.771561 0.098541 0.125014 Li\n0.771437 0.098574 0.625006 Li\n0.228291 0.901458 0.374990 Li\n0.228441 0.901368 0.875012 Li\n0.252132 0.242748 0.003202 Li\n0.251712 0.242680 0.503099 Li\n0.251725 0.242505 0.246955 Li\n0.252088 0.242817 0.746838 Li\n0.748162 0.757467 0.253040 Li\n0.747875 0.757172 0.753200 Li\n0.747790 0.757231 0.496786 Li\n0.748062 0.757187 0.996826 Li\n0.781766 0.325874 0.875003 Mn\n0.217781 0.674009 0.624900 Mn\n0.782143 0.325981 0.374875 Mn\n0.217985 0.673953 0.125096 Mn\n0.699321 0.044395 0.374988 B\n0.699585 0.044309 0.875009 B\n0.300709 0.955634 0.125034 B\n0.300576 0.955754 0.624974 B\n0.749037 0.414773 0.125033 P\n0.748939 0.414839 0.625026 P\n0.250995 0.585253 0.375000 P\n0.251172 0.585164 0.874981 P\n0.370561 0.107833 0.125020 O\n0.370504 0.107909 0.624961 O\n0.629413 0.892232 0.374971 O\n0.629437 0.892165 0.875035 O\n0.958502 0.091751 0.374968 O\n0.958672 0.091611 0.874974 O\n0.041577 0.908251 0.125071 O\n0.041453 0.908410 0.624992 O\n0.505578 0.181568 0.374995 O\n0.505673 0.181469 0.875013 O\n0.494528 0.818487 0.125037 O\n0.494365 0.818540 0.624933 O\n0.438222 0.458435 0.124992 O\n0.438005 0.458545 0.625017 O\n0.561878 0.541548 0.375038 O\n0.562128 0.541542 0.875008 O\n0.124496 0.422943 0.374907 O\n0.124733 0.422815 0.874889 O\n0.875530 0.577032 0.125145 O\n0.875356 0.577157 0.625104 O\n0.836979 0.306462 0.034394 O\n0.836778 0.306529 0.534362 O\n0.836747 0.306294 0.215566 O\n0.836660 0.306339 0.715538 O\n0.163189 0.693757 0.284473 O\n0.163416 0.693689 0.784458 O\n0.163015 0.693569 0.465603 O\n0.163322 0.693433 0.965652 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 2.746649050508915,
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"formula_full": "Li12 Mn4 B4 P4 O28",
"formula_reduced": "Li3MnBPO7",
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"energy": -378.9295161,
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"spacegroup": 11
},
{
"id": "mp-1035739",
"created_at": "2022-09-04T14:44:55.475987Z",
"structure_string": "Hf1 Mg14 Zn1 O16\n1.0\n8.723001 0.000000 0.000000\n0.000000 8.723001 0.000000\n0.000000 0.000000 4.298934\nHf Mg Zn O\n1 14 1 16\ndirect\n0.500000 0.500000 -0.000000 Hf\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.247067 0.500000 Mg\n0.000000 0.752933 0.500000 Mg\n0.500000 0.238769 0.500000 Mg\n0.500000 0.761231 0.500000 Mg\n0.247067 0.000000 0.500000 Mg\n0.238769 0.500000 0.500000 Mg\n0.752933 0.000000 0.500000 Mg\n0.761231 0.500000 0.500000 Mg\n0.240798 0.240798 0.000000 Mg\n0.240798 0.759202 0.000000 Mg\n0.759202 0.240798 -0.000000 Mg\n0.759202 0.759202 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.270415 0.000000 -0.000000 O\n0.254135 0.500000 -0.000000 O\n0.729585 0.000000 0.000000 O\n0.745865 0.500000 0.000000 O\n0.252519 0.252519 0.500000 O\n0.252519 0.747481 0.500000 O\n0.747481 0.252519 0.500000 O\n0.747481 0.747481 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.270415 -0.000000 O\n0.000000 0.729585 0.000000 O\n0.500000 0.254135 -0.000000 O\n0.500000 0.745865 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Mg",
"Zn",
"O"
],
"chemical_system": "Hf-Mg-O-Zn",
"density": 4.2649914623058915,
"density_atomic": 0.09782668930712066,
"volume": 327.10909698209286,
"volume_molar": 6.155928205945795,
"formula_full": "Hf1 Mg14 Zn1 O16",
"formula_reduced": "HfMg14ZnO16",
"formula_anonymous": "ABC14D16",
"energy": -204.34573561,
"energy_per_atom": -6.3858042378125,
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"updated_at": "2021-11-28T01:36:45.574000Z",
"spacegroup": 123
},
{
"id": "mp-1223295",
"created_at": "2022-09-04T14:44:55.469859Z",
"structure_string": "Li2 Mg1 Zr2 H4 O4 F12\n1.0\n-6.907856 0.064572 -0.012823\n-1.866996 5.958375 -3.010909\n-0.006197 -0.022292 -7.537159\nLi Mg Zr H O F\n2 1 2 4 4 12\ndirect\n0.072194 0.473339 0.324779 Li\n0.927806 0.526661 0.675221 Li\n0.500000 0.000000 0.000000 Mg\n0.998941 0.990958 0.750423 Zr\n0.001059 0.009042 0.249577 Zr\n0.248167 0.450538 0.861942 H\n0.751833 0.549462 0.138058 H\n0.464211 0.439427 0.797546 H\n0.535789 0.560573 0.202454 H\n0.381828 0.344732 0.871851 O\n0.618172 0.655268 0.128149 O\n0.397865 0.347173 0.330799 O\n0.602135 0.652827 0.669201 O\n0.035101 0.658768 0.811947 F\n0.964899 0.341232 0.188053 F\n0.291728 0.970884 0.832149 F\n0.708272 0.029116 0.167851 F\n0.042839 0.792550 0.082352 F\n0.957161 0.207450 0.917648 F\n0.699102 0.034783 0.803867 F\n0.300898 0.965217 0.196133 F\n0.177715 0.971884 0.514622 F\n0.822285 0.028116 0.485378 F\n0.937647 0.328914 0.554280 F\n0.062353 0.671086 0.445720 F\n",
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"elements": [
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"F"
],
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"density": 2.769400994534426,
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"volume_molar": 7.4621941602691395,
"formula_full": "Li2 Mg1 Zr2 H4 O4 F12",
"formula_reduced": "Li2MgZr2H4(OF3)4",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -146.06466719,
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"spacegroup": 2
},
{
"id": "mp-757905",
"created_at": "2022-09-04T14:44:55.537933Z",
"structure_string": "Li3 Ti1 P2 O8\n1.0\n2.748734 4.154682 0.000000\n-2.748734 4.154682 0.000000\n0.000000 0.051851 6.250843\nLi Ti P O\n3 1 2 8\ndirect\n0.670425 0.670425 0.778087 Li\n0.000000 0.000000 0.000000 Li\n0.329575 0.329575 0.221913 Li\n0.000000 0.000000 0.500000 Ti\n0.650109 0.650109 0.267485 P\n0.349891 0.349891 0.732515 P\n0.242845 0.242845 0.933304 O\n0.244322 0.244322 0.528607 O\n0.756365 0.310840 0.271712 O\n0.310840 0.756365 0.271712 O\n0.689160 0.243635 0.728288 O\n0.243635 0.689160 0.728288 O\n0.755678 0.755678 0.471393 O\n0.757155 0.757155 0.066696 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 3.0081083964304316,
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"volume": 142.770700222374,
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"formula_full": "Li3 Ti1 P2 O8",
"formula_reduced": "Li3Ti(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -103.3794951,
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{
"id": "mp-1113058",
"created_at": "2022-09-04T14:44:55.544022Z",
"structure_string": "Cs2 K1 Er1 Cl6\n1.0\n0.000000 5.651605 5.651605\n5.651605 0.000000 5.651605\n5.651605 5.651605 0.000000\nCs K Er Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Er\n0.768399 0.231601 0.231601 Cl\n0.231601 0.231601 0.768399 Cl\n0.231601 0.768399 0.768399 Cl\n0.231601 0.768399 0.231601 Cl\n0.768399 0.231601 0.768399 Cl\n0.768399 0.768399 0.231601 Cl\n",
"nsites": 10,
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"elements": [
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"Er",
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],
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"formula_full": "Cs2 K1 Er1 Cl6",
"formula_reduced": "Cs2KErCl6",
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"energy": -43.79376038,
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"spacegroup": 225
},
{
"id": "mp-1212881",
"created_at": "2022-09-04T14:44:55.567797Z",
"structure_string": "Er4 Al24 Pd9\n1.0\n-7.335033 0.021276 -1.415999\n-3.684279 6.550557 -0.718484\n0.069305 0.022364 -13.227969\nEr Al Pd\n4 24 9\ndirect\n0.393131 0.168966 0.808644 Er\n0.606869 0.831034 0.191356 Er\n0.734068 0.498057 0.808245 Er\n0.265932 0.501943 0.191755 Er\n0.684754 0.833793 0.944719 Al\n0.315246 0.166207 0.055281 Al\n0.146258 0.833117 0.560690 Al\n0.853742 0.166883 0.439310 Al\n0.479194 0.166781 0.558534 Al\n0.520806 0.833219 0.441466 Al\n0.216267 0.165541 0.329270 Al\n0.783733 0.834459 0.670730 Al\n0.437383 0.505791 0.670718 Al\n0.562617 0.494209 0.329282 Al\n0.109173 0.159712 0.669837 Al\n0.890827 0.840288 0.330163 Al\n0.353653 0.499087 0.944911 Al\n0.646347 0.500913 0.055089 Al\n0.015275 0.167775 0.953178 Al\n0.984725 0.832225 0.046822 Al\n0.186927 0.499213 0.441016 Al\n0.813073 0.500787 0.558984 Al\n0.733670 0.163526 0.182985 Al\n0.266330 0.836474 0.817015 Al\n0.061585 0.631248 0.815491 Al\n0.938415 0.368752 0.184509 Al\n0.854396 0.041882 0.816154 Al\n0.145604 0.958118 0.183846 Al\n0.120102 0.492549 0.638621 Pd\n0.879898 0.507451 0.361379 Pd\n0.657559 0.170965 0.999672 Pd\n0.342441 0.829035 0.000328 Pd\n0.538533 0.166841 0.361130 Pd\n0.461467 0.833159 0.638870 Pd\n0.778887 0.174282 0.637453 Pd\n0.221113 0.825718 0.362547 Pd\n0.000000 0.500000 0.000000 Pd\n",
"nsites": 37,
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"elements": [
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],
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"volume": 635.1884518522075,
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"formula_full": "Er4 Al24 Pd9",
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"spacegroup": 2
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{
"id": "mp-1520675",
"created_at": "2022-09-04T14:44:55.478499Z",
"structure_string": "Ba2 Sr2 Sm2 W2 O12\n1.0\n6.025703 0.009547 -0.034129\n0.002287 6.053710 0.013244\n-0.060430 0.007210 8.484443\nBa Sr Sm W O\n2 2 2 2 12\ndirect\n0.993116 0.025337 0.250599 Ba\n0.006884 0.974663 0.749401 Ba\n0.506583 0.535397 0.247615 Sr\n0.493417 0.464603 0.752385 Sr\n0.000000 0.500000 -0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.000000 -0.000000 W\n0.000000 0.500000 0.500000 W\n0.236674 0.201796 0.976390 O\n0.266259 0.698425 0.537818 O\n0.763326 0.798204 0.023610 O\n0.733741 0.301575 0.462182 O\n0.303132 0.727597 0.960104 O\n0.207024 0.238447 0.539175 O\n0.696868 0.272403 0.039896 O\n0.792976 0.761553 0.460825 O\n0.440568 0.974712 0.230441 O\n0.075797 0.501686 0.270290 O\n0.559432 0.025288 0.769559 O\n0.924203 0.498314 0.729710 O\n",
"nsites": 20,
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"formula_full": "Ba2 Sr2 Sm2 W2 O12",
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{
"id": "mp-1221756",
"created_at": "2022-09-04T14:44:55.482802Z",
"structure_string": "Mn1 In2 Se2 S2\n1.0\n13.648121 -2.027622 0.000000\n13.648121 2.027622 0.000000\n13.346889 0.000000 3.499001\nMn In Se S\n1 2 2 2\ndirect\n0.770009 0.770009 0.770009 Mn\n0.002973 0.002973 0.002973 In\n0.232771 0.232771 0.232771 In\n0.296774 0.296774 0.296774 Se\n0.704068 0.704068 0.704068 Se\n0.874793 0.874793 0.874793 S\n0.114613 0.114613 0.114613 S\n",
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