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{
"id": "mp-656887",
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{
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"structure_string": "Ca10 Sn4 N12\n1.0\n6.265601 0.370634 0.266582\n-3.198787 5.105659 0.000000\n-1.608611 -1.007824 13.833991\nCa Sn N\n10 4 12\ndirect\n0.196384 0.847515 0.029641 Ca\n0.803616 0.651131 0.470359 Ca\n0.803616 0.152485 0.970359 Ca\n0.196384 0.348869 0.529641 Ca\n0.293440 0.055998 0.715773 Ca\n0.706560 0.762559 0.784227 Ca\n0.706560 0.944002 0.284227 Ca\n0.293440 0.237441 0.215773 Ca\n0.000000 0.379010 0.750000 Ca\n0.000000 0.620990 0.250000 Ca\n0.586326 0.929152 0.586941 Sn\n0.413674 0.342826 0.913059 Sn\n0.413674 0.070848 0.413059 Sn\n0.586326 0.657174 0.086941 Sn\n0.935361 0.026901 0.635893 N\n0.064639 0.091540 0.864107 N\n0.064639 0.973099 0.364107 N\n0.935361 0.908460 0.135893 N\n0.329654 0.681570 0.675140 N\n0.670346 0.351916 0.824860 N\n0.670346 0.318430 0.324860 N\n0.329654 0.648084 0.175140 N\n0.518577 0.243318 0.555929 N\n0.481423 0.724741 0.944071 N\n0.481423 0.756682 0.444071 N\n0.518577 0.275259 0.055929 N\n",
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"formula_full": "Ca10 Sn4 N12",
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{
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"structure_string": "Ca1 Hf1 N2\n1.0\n5.690411 -1.645414 0.000000\n5.690411 1.645414 0.000000\n5.214631 0.000000 2.809945\nCa Hf N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Hf\n0.237486 0.237486 0.237486 N\n0.762514 0.762514 0.762514 N\n",
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{
"id": "mp-760227",
"created_at": "2022-09-04T14:46:55.925736Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.209820 0.000000 0.000000\n0.056762 9.088475 0.000000\n0.166749 0.199477 10.213322\nLi Fe B O\n4 8 8 24\ndirect\n0.147021 0.172936 0.662481 Li\n0.185265 0.165445 0.166049 Li\n0.327001 0.333205 0.408235 Li\n0.334129 0.323576 0.916303 Li\n0.162662 0.829791 0.631784 Fe\n0.183669 0.508637 0.131671 Fe\n0.316425 0.988016 0.879714 Fe\n0.335550 0.671181 0.374477 Fe\n0.660079 0.349505 0.628269 Fe\n0.670268 0.995840 0.126561 Fe\n0.830070 0.150079 0.386286 Fe\n0.834552 0.504254 0.880201 Fe\n0.154722 0.499203 0.622598 B\n0.161849 0.839246 0.134651 B\n0.343049 0.998065 0.376511 B\n0.338715 0.659056 0.871641 B\n0.668457 0.002590 0.633012 B\n0.678551 0.323451 0.119984 B\n0.827879 0.496002 0.374954 B\n0.821489 0.174691 0.881196 B\n0.096109 0.496981 0.345360 O\n0.085745 0.171053 0.863800 O\n0.207563 0.782232 0.824269 O\n0.235265 0.871082 0.431861 O\n0.210396 0.130364 0.370109 O\n0.199273 0.535388 0.917098 O\n0.280792 0.366110 0.605631 O\n0.302218 0.964704 0.092750 O\n0.261206 0.629958 0.573981 O\n0.291962 0.716151 0.182206 O\n0.412192 0.324805 0.117369 O\n0.400975 0.002337 0.662042 O\n0.587835 0.991833 0.322942 O\n0.596264 0.656422 0.877918 O\n0.684123 0.303989 0.845738 O\n0.713370 0.363865 0.415261 O\n0.684466 0.620443 0.366841 O\n0.682066 0.057452 0.931830 O\n0.821085 0.442263 0.075356 O\n0.811981 0.877861 0.637688 O\n0.785628 0.136013 0.597225 O\n0.810758 0.196435 0.163635 O\n0.904984 0.841916 0.125638 O\n0.918769 0.502001 0.685358 O\n",
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"density": 3.244883007249872,
"density_atomic": 0.09098544355565863,
"volume": 483.59383963528,
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"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.04920058,
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"spacegroup": 1
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{
"id": "mp-17401",
"created_at": "2022-09-04T14:46:55.930158Z",
"structure_string": "Rb6 Sn8 Au2\n1.0\n6.739136 0.000000 0.000000\n0.000000 7.159036 0.000000\n0.000000 0.000000 13.503125\nRb Sn Au\n6 8 2\ndirect\n0.548457 0.000000 0.000000 Rb\n0.451543 0.500000 0.500000 Rb\n0.823149 0.500000 0.745828 Rb\n0.823149 0.500000 0.254172 Rb\n0.176851 0.000000 0.754172 Rb\n0.176851 0.000000 0.245828 Rb\n0.323679 0.500000 0.884146 Sn\n0.323679 0.500000 0.115854 Sn\n0.032460 0.277072 0.000000 Sn\n0.032460 0.722928 0.000000 Sn\n0.967540 0.777072 0.500000 Sn\n0.967540 0.222928 0.500000 Sn\n0.676321 0.000000 0.384146 Sn\n0.676321 0.000000 0.615854 Sn\n0.678894 0.500000 0.000000 Au\n0.321106 0.000000 0.500000 Au\n",
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"density": 4.731864136445661,
"density_atomic": 0.024559918853204393,
"volume": 651.4679505104489,
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"formula_full": "Rb6 Sn8 Au2",
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{
"id": "mp-1102924",
"created_at": "2022-09-04T14:46:55.932978Z",
"structure_string": "Na2 Al2 H8\n1.0\n1.769611 -6.964156 0.000000\n1.769611 6.964156 0.000000\n0.000000 0.000000 5.087420\nNa Al H\n2 2 8\ndirect\n0.173051 0.826949 0.235170 Na\n0.826949 0.173051 0.735170 Na\n0.414654 0.585346 0.206218 Al\n0.585346 0.414654 0.706218 Al\n0.348200 0.651800 0.478059 H\n0.651800 0.348200 0.978059 H\n0.316288 0.683712 0.009799 H\n0.683712 0.316288 0.509799 H\n0.076279 0.923721 0.685771 H\n0.923721 0.076279 0.185771 H\n0.521647 0.478353 0.386082 H\n0.478353 0.521647 0.886082 H\n",
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"density": 1.430288467263291,
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"formula_full": "Na2 Al2 H8",
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{
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"structure_string": "Na1 Bi1 Se2\n1.0\n4.259361 0.000000 0.000000\n0.000000 4.259361 0.000000\n0.000000 0.000000 5.836409\nNa Bi Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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{
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"structure_string": "Na2 Ce2 Mg12\n1.0\n5.196141 0.000000 0.000000\n0.000000 6.656599 0.000000\n0.000000 0.000000 11.665804\nNa Ce Mg\n2 2 12\ndirect\n0.500000 0.500000 0.165208 Na\n0.500000 0.000000 0.665208 Na\n0.500000 0.000000 0.170225 Ce\n0.500000 0.500000 0.670225 Ce\n0.500000 0.243746 0.422413 Mg\n0.500000 0.756254 0.422413 Mg\n0.000000 0.751801 0.074441 Mg\n0.000000 0.248199 0.074441 Mg\n0.000000 0.000000 0.339355 Mg\n0.000000 0.500000 0.331499 Mg\n0.500000 0.743746 0.922413 Mg\n0.500000 0.256254 0.922413 Mg\n0.000000 0.251801 0.574441 Mg\n0.000000 0.748199 0.574441 Mg\n0.000000 0.500000 0.839355 Mg\n0.000000 0.000000 0.831499 Mg\n",
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{
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"structure_string": "Ca1 Sc4 Fe4 O12\n1.0\n5.169348 -0.113639 -0.146181\n-0.113402 5.454709 0.147891\n-0.192521 0.210963 8.994987\nCa Sc Fe O\n1 4 4 12\ndirect\n0.383987 0.175156 0.089644 Ca\n0.000479 0.929111 0.698981 Sc\n0.437301 0.400518 0.747817 Sc\n0.568264 0.618956 0.273252 Sc\n0.927785 0.105808 0.283252 Sc\n0.965297 0.597068 0.011678 Fe\n0.055742 0.522488 0.465978 Fe\n0.530532 0.846276 0.877871 Fe\n0.484037 0.027905 0.501261 Fe\n0.207839 0.434413 0.282607 O\n0.197639 0.224045 0.573235 O\n0.221271 0.058690 0.867189 O\n0.286389 0.709824 0.606400 O\n0.319127 0.539571 0.942897 O\n0.310008 0.939300 0.308275 O\n0.658096 0.099898 0.706599 O\n0.749054 0.371842 0.140278 O\n0.721318 0.324287 0.424710 O\n0.745839 0.871936 0.117041 O\n0.801301 0.818537 0.439170 O\n0.791194 0.621871 0.791867 O\n",
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{
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"structure_string": "Mg8 V4 P12 O44\n1.0\n7.176231 0.000000 0.000000\n0.000000 6.327671 0.000000\n0.000000 2.827933 18.291524\nMg V P O\n8 4 12 44\ndirect\n0.096218 0.394214 0.575976 Mg\n0.596218 0.605786 0.924024 Mg\n0.903782 0.605786 0.424024 Mg\n0.403782 0.394214 0.075976 Mg\n0.456500 0.348487 0.727756 Mg\n0.956500 0.651513 0.772244 Mg\n0.543500 0.651513 0.272244 Mg\n0.043500 0.348487 0.227756 Mg\n0.660853 0.061179 0.624834 V\n0.160853 0.938821 0.875166 V\n0.339147 0.938821 0.375166 V\n0.839147 0.061179 0.124834 V\n0.684205 0.592471 0.587883 P\n0.184205 0.407529 0.912117 P\n0.315795 0.407529 0.412117 P\n0.815795 0.592471 0.087883 P\n0.331196 0.822920 0.553955 P\n0.831196 0.177080 0.946045 P\n0.668804 0.177080 0.446045 P\n0.168804 0.822920 0.053955 P\n0.531564 0.810819 0.783525 P\n0.031564 0.189181 0.716475 P\n0.468436 0.189181 0.216475 P\n0.968436 0.810819 0.283525 P\n0.400645 0.000580 0.595223 O\n0.900645 0.999420 0.904777 O\n0.599355 0.999420 0.404777 O\n0.099355 0.000580 0.095223 O\n0.739796 0.745273 0.640898 O\n0.239796 0.254727 0.859102 O\n0.260204 0.254727 0.359102 O\n0.760204 0.745273 0.140898 O\n0.201214 0.666187 0.597924 O\n0.701214 0.333813 0.902076 O\n0.798786 0.333813 0.402076 O\n0.298786 0.666187 0.097924 O\n0.604633 0.383572 0.631552 O\n0.104633 0.616428 0.868448 O\n0.395367 0.616428 0.368448 O\n0.895367 0.383572 0.131552 O\n0.842376 0.549379 0.535860 O\n0.342376 0.450621 0.964140 O\n0.157624 0.450621 0.464140 O\n0.657624 0.549379 0.035860 O\n0.746482 0.089656 0.521441 O\n0.246482 0.910344 0.978559 O\n0.253518 0.910344 0.478559 O\n0.753518 0.089656 0.021441 O\n0.520379 0.693343 0.535565 O\n0.020379 0.306657 0.964435 O\n0.479621 0.306657 0.464435 O\n0.979621 0.693343 0.035565 O\n0.560675 0.031565 0.732778 O\n0.060675 0.968435 0.767222 O\n0.439325 0.968435 0.267222 O\n0.939325 0.031565 0.232778 O\n0.426777 0.645499 0.746970 O\n0.926777 0.354501 0.753030 O\n0.573223 0.354501 0.253030 O\n0.073223 0.645499 0.246970 O\n0.929534 0.147483 0.644872 O\n0.429534 0.852517 0.855128 O\n0.070466 0.852517 0.355128 O\n0.570466 0.147483 0.144872 O\n0.718635 0.718158 0.815143 O\n0.218635 0.281842 0.684857 O\n0.281365 0.281842 0.184857 O\n0.781365 0.718158 0.315143 O\n",
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"elements": [
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],
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"formation_energy": null,
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"energy_uncorrected": -486.76525265,
"band_gap": 2.2748,
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"is_magnetic": true,
"total_magnetization": 7.9999278,
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"updated_at": "2021-11-28T01:37:47.641000Z",
"spacegroup": 14
},
{
"id": "mp-1176965",
"created_at": "2022-09-04T14:46:55.947397Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.865955 0.000000 0.000000\n0.000000 8.574054 0.000000\n0.000000 0.518040 12.333816\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.000453 0.999799 0.000952 Li\n0.102259 0.999603 0.248729 Li\n0.999547 0.999799 0.500952 Li\n0.897741 0.999603 0.748729 Li\n0.804333 0.292121 0.049371 Li\n0.195667 0.292121 0.549371 Li\n0.504553 0.507030 0.998295 Li\n0.403199 0.504734 0.253549 Li\n0.495447 0.507030 0.498295 Li\n0.596801 0.504734 0.753549 Li\n0.801595 0.713497 0.446200 Li\n0.198405 0.713497 0.946200 Li\n0.499865 0.791009 0.353506 Mn\n0.500135 0.791009 0.853506 Mn\n0.500438 0.212695 0.144108 V\n0.499562 0.212695 0.644108 V\n0.995564 0.285892 0.358034 V\n0.004436 0.285892 0.858034 V\n0.998433 0.716774 0.141892 V\n0.001567 0.716774 0.641892 V\n0.802024 0.000529 0.249352 P\n0.197976 0.000529 0.749352 P\n0.354584 0.155778 0.395459 P\n0.645416 0.155778 0.895459 P\n0.148394 0.351782 0.103344 P\n0.851606 0.351782 0.603344 P\n0.707766 0.500046 0.249359 P\n0.292234 0.500046 0.749359 P\n0.144967 0.645479 0.397632 P\n0.855033 0.645479 0.897632 P\n0.355526 0.842880 0.104710 P\n0.644474 0.842880 0.604710 P\n0.413458 0.010144 0.107513 O\n0.586542 0.010144 0.607513 O\n0.912631 0.073855 0.333635 O\n0.087369 0.073855 0.833635 O\n0.703741 0.125126 0.189619 O\n0.296259 0.125126 0.689619 O\n0.177072 0.150546 0.409459 O\n0.822928 0.150546 0.909459 O\n0.404294 0.248804 0.291753 O\n0.064428 0.253339 0.018044 O\n0.408371 0.252525 0.492628 O\n0.595706 0.248804 0.791753 O\n0.935572 0.253339 0.518044 O\n0.096042 0.276930 0.213535 O\n0.591629 0.252525 0.992628 O\n0.903958 0.276930 0.713535 O\n0.322537 0.345020 0.089917 O\n0.677463 0.345020 0.589917 O\n0.806583 0.377699 0.310921 O\n0.193417 0.377699 0.810921 O\n0.600961 0.428208 0.164128 O\n0.399039 0.428208 0.664128 O\n0.093728 0.471751 0.408901 O\n0.906272 0.471751 0.908901 O\n0.108465 0.526548 0.092027 O\n0.891535 0.526548 0.592027 O\n0.605418 0.570169 0.337680 O\n0.394582 0.570169 0.837680 O\n0.807249 0.617098 0.186479 O\n0.192751 0.617098 0.686479 O\n0.316764 0.638079 0.411758 O\n0.683236 0.638079 0.911758 O\n0.095537 0.723341 0.287509 O\n0.409259 0.746620 0.007929 O\n0.904463 0.723341 0.787509 O\n0.060024 0.744687 0.481970 O\n0.401668 0.746435 0.207810 O\n0.590741 0.746620 0.507929 O\n0.939976 0.744687 0.981970 O\n0.598332 0.746435 0.707810 O\n0.179111 0.856471 0.090611 O\n0.820889 0.856471 0.590611 O\n0.717500 0.872695 0.312916 O\n0.282500 0.872695 0.812916 O\n0.912261 0.936709 0.161821 O\n0.087739 0.936709 0.661821 O\n0.406698 0.987556 0.396945 O\n0.593302 0.987556 0.896945 O\n",
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"elements": [
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"P",
"O"
],
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"volume": 937.581873113429,
"volume_molar": 7.057812517391911,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
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"updated_at": "2021-11-28T01:37:50.604000Z",
"spacegroup": 7
},
{
"id": "mp-1219137",
"created_at": "2022-09-04T14:46:55.967256Z",
"structure_string": "Sm2 Ga3 Cu1\n1.0\n3.737199 0.000000 0.000000\n0.000000 4.417690 0.000000\n0.000000 0.000000 7.643910\nSm Ga Cu\n2 3 1\ndirect\n0.000000 0.500000 0.002486 Sm\n0.000000 0.000000 0.497552 Sm\n0.500000 0.000000 0.835810 Ga\n0.500000 0.000000 0.174566 Ga\n0.500000 0.500000 0.658300 Ga\n0.500000 0.500000 0.331286 Cu\n",
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],
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"volume": 126.19932327417112,
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"formula_full": "Sm2 Ga3 Cu1",
"formula_reduced": "Sm2Ga3Cu",
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"energy": -26.11778856,
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"updated_at": "2021-11-28T01:37:47.779000Z",
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}
]
}