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{
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"results": [
{
"id": "mp-1077688",
"created_at": "2022-09-04T14:40:25.463455Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n-0.013575 0.007979 10.904118\n11.162224 0.002347 -0.013689\n-5.570524 15.398541 -5.434344\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.309781 0.561618 0.609732 Sr\n0.057249 0.297264 0.609917 Sr\n0.561453 0.300129 0.611166 Sr\n0.446669 0.202001 0.888029 Sr\n0.305832 0.066528 0.112438 Ca\n0.304320 0.059659 0.603470 Ca\n0.310704 0.565695 0.111053 Ca\n0.807378 0.069106 0.112970 Ca\n0.805438 0.061935 0.604916 Ca\n0.804411 0.562867 0.112088 Ca\n0.805175 0.565006 0.606141 Ca\n0.199617 0.435409 0.392337 Ca\n0.199968 0.436566 0.893089 Ca\n0.196555 0.934287 0.391516 Ca\n0.193260 0.936167 0.889254 Ca\n0.699873 0.435401 0.392831 Ca\n0.694897 0.432663 0.891565 Ca\n0.700281 0.935203 0.390973 Ca\n0.696568 0.938067 0.889433 Ca\n0.057958 0.295738 0.111580 Ca\n0.060523 0.794681 0.111324 Ca\n0.055332 0.795993 0.606692 Ca\n0.556824 0.298161 0.111402 Ca\n0.552176 0.793684 0.112578 Ca\n0.556613 0.794845 0.606872 Ca\n0.448634 0.206070 0.392189 Ca\n0.449234 0.705476 0.392076 Ca\n0.441247 0.702582 0.891368 Ca\n0.947385 0.204305 0.390778 Ca\n0.948578 0.205209 0.888924 Ca\n0.949131 0.705095 0.391681 Ca\n0.948354 0.705599 0.889662 Ca\n0.006461 0.001331 0.000699 Ti\n0.005867 0.500189 0.000033 Ti\n0.505679 0.000965 0.002293 Ti\n0.755622 0.751069 0.002171 Ti\n0.005195 0.996102 0.497420 Mn\n0.003815 0.499922 0.497639 Mn\n0.505930 0.998139 0.498132 Mn\n0.507020 0.501789 0.001575 Mn\n0.506625 0.501221 0.498268 Mn\n0.255595 0.251080 0.001632 Mn\n0.254377 0.248253 0.496310 Mn\n0.254860 0.751339 0.000621 Mn\n0.256523 0.749523 0.498284 Mn\n0.757198 0.249681 0.001109 Mn\n0.755338 0.248642 0.497587 Mn\n0.756786 0.749742 0.499037 Mn\n0.109294 0.093711 0.249748 Mn\n0.102885 0.093143 0.747139 Mn\n0.111864 0.595092 0.250577 Mn\n0.106546 0.599131 0.749098 Mn\n0.610107 0.095015 0.250696 Mn\n0.609120 0.092616 0.745604 Mn\n0.612742 0.595678 0.251981 Mn\n0.615875 0.601928 0.753693 Mn\n0.359075 0.404592 0.252302 Mn\n0.363555 0.404264 0.751942 Mn\n0.359634 0.904771 0.252969 Mn\n0.361602 0.904324 0.748473 Mn\n0.858904 0.403396 0.252151 Mn\n0.862335 0.404745 0.751049 Mn\n0.857602 0.904222 0.249843 Mn\n0.860806 0.904184 0.748683 Mn\n0.123359 0.117183 0.486038 O\n0.122480 0.119652 0.985006 O\n0.121285 0.620403 0.485315 O\n0.122649 0.620492 0.985995 O\n0.621821 0.117007 0.483871 O\n0.628013 0.116816 0.989316 O\n0.622820 0.619673 0.484571 O\n0.624590 0.621567 0.986344 O\n0.140334 0.380322 0.017213 O\n0.130350 0.377244 0.504820 O\n0.138581 0.883070 0.015354 O\n0.136753 0.879934 0.513009 O\n0.640918 0.376029 0.014091 O\n0.636085 0.380737 0.507959 O\n0.639277 0.880828 0.017511 O\n0.636449 0.878370 0.511677 O\n0.372923 0.114233 0.486631 O\n0.370962 0.116389 0.989736 O\n0.373704 0.616536 0.483625 O\n0.370212 0.623626 0.989238 O\n0.872351 0.113933 0.484550 O\n0.874816 0.116930 0.986820 O\n0.872568 0.617280 0.484697 O\n0.873884 0.614687 0.984196 O\n0.385550 0.383912 0.014344 O\n0.384623 0.380010 0.506547 O\n0.387984 0.883441 0.014245 O\n0.387697 0.882368 0.512095 O\n0.886966 0.383115 0.012842 O\n0.882629 0.384942 0.510213 O\n0.890033 0.886576 0.017243 O\n0.887720 0.882198 0.513827 O\n0.081429 0.096040 0.128039 O\n0.076170 0.083447 0.630938 O\n0.078446 0.594037 0.127401 O\n0.073485 0.589040 0.631358 O\n0.578424 0.095034 0.128013 O\n0.580625 0.083776 0.629612 O\n0.579764 0.593514 0.129540 O\n0.578399 0.591932 0.629210 O\n0.446294 0.408996 0.366893 O\n0.448792 0.413993 0.870773 O\n0.445865 0.907337 0.367900 O\n0.453612 0.907246 0.873166 O\n0.944033 0.409140 0.367084 O\n0.957749 0.405081 0.873942 O\n0.949756 0.903126 0.370460 O\n0.952304 0.905385 0.872531 O\n0.334361 0.290164 0.140283 O\n0.321967 0.293535 0.631754 O\n0.331127 0.792295 0.139599 O\n0.327986 0.789060 0.626697 O\n0.836031 0.291847 0.139277 O\n0.821473 0.284240 0.627075 O\n0.833762 0.779547 0.127442 O\n0.828759 0.783545 0.627154 O\n0.199174 0.212132 0.369381 O\n0.187387 0.208467 0.859973 O\n0.200351 0.715925 0.371093 O\n0.192747 0.713854 0.861880 O\n0.700037 0.214902 0.370786 O\n0.693053 0.205074 0.859991 O\n0.699637 0.716232 0.371877 O\n0.707830 0.724343 0.874953 O\n0.419201 0.071311 0.250523 O\n0.425049 0.075744 0.741779 O\n0.421619 0.570175 0.250055 O\n0.431540 0.573235 0.757303 O\n0.919897 0.078916 0.249883 O\n0.921156 0.082380 0.748180 O\n0.921172 0.568672 0.250047 O\n0.926639 0.581245 0.749435 O\n0.176281 0.418971 0.250684 O\n0.180928 0.438529 0.757768 O\n0.175335 0.918308 0.250522 O\n0.171734 0.930190 0.750753 O\n0.675336 0.419176 0.250505 O\n0.679511 0.432054 0.759450 O\n0.667915 0.919095 0.249469 O\n0.671217 0.927397 0.749832 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.969988603658636,
"density_atomic": 0.0768063207125673,
"volume": 1874.8456984275026,
"volume_molar": 7.84068381889648,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1134.9204714,
"energy_per_atom": -7.8813921625,
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"updated_at": "2021-11-28T01:34:48.132000Z",
"spacegroup": 1
},
{
"id": "mp-555514",
"created_at": "2022-09-04T14:40:25.472982Z",
"structure_string": "Os4 O4 F20\n1.0\n5.165511 0.000000 0.000000\n0.000000 8.882469 0.000000\n0.000000 0.000000 9.685951\nOs O F\n4 4 20\ndirect\n0.918380 0.166575 0.372470 Os\n0.418380 0.666575 0.127530 Os\n0.581620 0.166575 0.872470 Os\n0.081620 0.666575 0.627530 Os\n0.050503 0.028794 0.274165 O\n0.949497 0.528794 0.725835 O\n0.550503 0.528794 0.225835 O\n0.449497 0.028794 0.774165 O\n0.801992 0.678426 0.503689 F\n0.939343 0.825448 0.731461 F\n0.752654 0.035533 0.994760 F\n0.439343 0.325448 0.768539 F\n0.698008 0.678426 0.003689 F\n0.272235 0.822673 0.017965 F\n0.301992 0.178426 0.996311 F\n0.727765 0.322673 0.982035 F\n0.227765 0.822673 0.517965 F\n0.772235 0.322673 0.482035 F\n0.110907 0.681549 0.231069 F\n0.247346 0.535533 0.005240 F\n0.252654 0.535533 0.505240 F\n0.198008 0.178426 0.496311 F\n0.389093 0.681549 0.731069 F\n0.060657 0.325448 0.268539 F\n0.610907 0.181549 0.268931 F\n0.560657 0.825448 0.231461 F\n0.747346 0.035533 0.494760 F\n0.889093 0.181549 0.768931 F\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.5020019179504684,
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"volume": 444.4155627479441,
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"formula_full": "Os4 O4 F20",
"formula_reduced": "OsOF5",
"formula_anonymous": "ABC5",
"energy": -158.95460834,
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"updated_at": "2021-11-28T01:34:55.804000Z",
"spacegroup": 33
},
{
"id": "mp-8781",
"created_at": "2022-09-04T14:40:25.476540Z",
"structure_string": "Sn2 S2\n1.0\n2.925647 -2.961543 0.000000\n2.925647 2.961543 0.000000\n0.000000 0.000000 11.236193\nSn S\n2 2\ndirect\n0.242643 0.257357 0.874415 Sn\n0.742643 0.757357 0.125585 Sn\n0.781357 0.718643 0.896652 S\n0.281357 0.218643 0.103348 S\n",
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"elements": [
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],
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"density": 2.5716939152366627,
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"volume": 194.7104017964553,
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"formula_full": "Sn2 S2",
"formula_reduced": "SnS",
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"energy": -18.86519369,
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"spacegroup": 39
},
{
"id": "mp-601322",
"created_at": "2022-09-04T14:40:25.479619Z",
"structure_string": "Ba12 Ge10 N4\n1.0\n4.238164 0.000000 0.000000\n0.000000 9.735498 0.000000\n0.000000 0.000000 19.069913\nBa Ge N\n12 10 4\ndirect\n0.500000 0.755468 0.500000 Ba\n0.000000 0.244532 0.000000 Ba\n0.500000 0.111521 0.683252 Ba\n0.500000 0.535604 0.140211 Ba\n0.000000 0.464396 0.640211 Ba\n0.000000 0.464396 0.359789 Ba\n0.500000 0.535604 0.859789 Ba\n0.500000 0.846314 0.000000 Ba\n0.500000 0.111521 0.316748 Ba\n0.000000 0.888479 0.816748 Ba\n0.000000 0.888479 0.183252 Ba\n0.000000 0.153686 0.500000 Ba\n0.500000 0.739381 0.307030 Ge\n0.000000 0.846281 0.367617 Ge\n0.000000 0.260619 0.192970 Ge\n0.500000 0.153719 0.132383 Ge\n0.000000 0.846281 0.632383 Ge\n0.500000 0.739381 0.692970 Ge\n0.000000 0.260619 0.807030 Ge\n0.000000 0.589755 0.000000 Ge\n0.500000 0.153719 0.867617 Ge\n0.500000 0.410245 0.500000 Ge\n0.500000 0.292693 0.419588 N\n0.500000 0.292693 0.580412 N\n0.000000 0.707307 0.919588 N\n0.000000 0.707307 0.080412 N\n",
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"formula_full": "Ba12 Ge10 N4",
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{
"id": "mp-9029",
"created_at": "2022-09-04T14:40:25.480903Z",
"structure_string": "Ca6 V2 N6\n1.0\n4.266144 -5.206064 0.000000\n4.266144 5.206064 0.000000\n0.000000 0.000000 5.086566\nCa V N\n6 2 6\ndirect\n0.597883 0.827979 0.250000 Ca\n0.402117 0.172021 0.750000 Ca\n0.891408 0.108592 0.750000 Ca\n0.108592 0.891408 0.250000 Ca\n0.827979 0.597883 0.750000 Ca\n0.172021 0.402117 0.250000 Ca\n0.302465 0.697535 0.750000 V\n0.697535 0.302465 0.250000 V\n0.816710 0.569198 0.250000 N\n0.183290 0.430802 0.750000 N\n0.872946 0.127054 0.250000 N\n0.127054 0.872946 0.750000 N\n0.430802 0.183290 0.250000 N\n0.569198 0.816710 0.750000 N\n",
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"V",
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],
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"density_atomic": 0.061962415931927355,
"volume": 225.9434173028464,
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"formula_full": "Ca6 V2 N6",
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"spacegroup": 63
},
{
"id": "mp-764044",
"created_at": "2022-09-04T14:40:25.488875Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.855420 0.000000 0.000000\n0.000000 5.902001 0.000000\n0.000000 0.303491 8.108282\nMn O F\n6 2 10\ndirect\n0.474911 0.407983 0.330669 Mn\n0.516321 0.747095 0.986726 Mn\n0.516884 0.067921 0.671946 Mn\n0.016884 0.932079 0.328054 Mn\n0.974911 0.592017 0.669331 Mn\n0.016321 0.252905 0.013274 Mn\n0.192298 0.223775 0.221025 O\n0.692298 0.776225 0.778975 O\n0.205433 0.551247 0.900424 F\n0.188249 0.876618 0.565165 F\n0.317493 0.716805 0.214275 F\n0.296874 0.049738 0.903997 F\n0.291538 0.379839 0.571236 F\n0.688249 0.123382 0.434835 F\n0.705433 0.448753 0.099576 F\n0.817493 0.283195 0.785725 F\n0.796874 0.950262 0.096003 F\n0.791538 0.620161 0.428764 F\n",
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"volume": 232.3565536700875,
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"formula_full": "Mn6 O2 F10",
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"updated_at": "2021-11-28T01:34:53.868000Z",
"spacegroup": 4
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{
"id": "mp-540640",
"created_at": "2022-09-04T14:40:25.492590Z",
"structure_string": "Sr2 Ti6 O13\n1.0\n1.961348 7.368331 0.000000\n-1.961348 7.368331 0.000000\n0.000000 1.383340 9.153341\nSr Ti O\n2 6 13\ndirect\n0.548900 0.548900 0.221034 Sr\n0.451100 0.451100 0.778966 Sr\n0.877075 0.877075 0.095234 Ti\n0.122925 0.122925 0.904766 Ti\n0.835648 0.835648 0.441165 Ti\n0.164352 0.164352 0.558835 Ti\n0.756590 0.756590 0.769589 Ti\n0.243410 0.243410 0.230411 Ti\n0.000000 0.000000 0.000000 O\n0.756063 0.756063 0.247757 O\n0.243937 0.243937 0.752243 O\n0.935018 0.935018 0.297939 O\n0.064982 0.064982 0.702061 O\n0.697924 0.697924 0.569678 O\n0.302076 0.302076 0.430322 O\n0.875521 0.875521 0.617094 O\n0.124479 0.124479 0.382906 O\n0.627713 0.627713 0.886159 O\n0.372287 0.372287 0.113841 O\n0.832624 0.832624 0.911152 O\n0.167376 0.167376 0.088848 O\n",
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"formula_full": "Sr2 Ti6 O13",
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{
"id": "mp-1077744",
"created_at": "2022-09-04T14:40:25.498316Z",
"structure_string": "Sm2 Cu2 Pb2\n1.0\n2.309405 -4.000006 0.000000\n2.309405 4.000006 0.000000\n0.000000 0.000000 7.713185\nSm Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n",
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"formula_full": "Sm2 Cu2 Pb2",
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