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{
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{
"id": "mp-1185370",
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"structure_string": "Li2 Mg2\n1.0\n3.340249 0.000000 0.000000\n0.000000 4.912625 0.000000\n0.000000 0.000000 4.933959\nLi Mg\n2 2\ndirect\n0.000000 0.750000 0.742883 Li\n0.000000 0.250000 0.257117 Li\n0.500000 0.250000 0.756127 Mg\n0.500000 0.750000 0.243873 Mg\n",
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{
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"structure_string": "Cs1 Hf1 Mg14\n1.0\n6.572488 -0.081399 0.000000\n-3.356738 5.814040 0.000000\n0.000000 0.000000 10.519720\nCs Hf Mg\n1 1 14\ndirect\n0.164219 0.332109 0.125000 Cs\n0.191421 0.845710 0.125000 Hf\n0.169491 0.334745 0.625000 Mg\n0.164687 0.832343 0.625000 Mg\n0.666626 0.334444 0.125000 Mg\n0.667736 0.338887 0.625000 Mg\n0.666626 0.832182 0.125000 Mg\n0.667736 0.828848 0.625000 Mg\n0.334105 0.151342 0.386349 Mg\n0.334105 0.151342 0.863651 Mg\n0.334105 0.682763 0.386349 Mg\n0.334105 0.682763 0.863651 Mg\n0.814173 0.157087 0.392453 Mg\n0.814173 0.157087 0.857547 Mg\n0.838346 0.669174 0.369158 Mg\n0.838346 0.669174 0.880842 Mg\n",
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"formula_full": "Cs1 Hf1 Mg14",
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{
"id": "mp-1228284",
"created_at": "2022-09-04T14:42:42.306231Z",
"structure_string": "Ba1 Sr3 Cu8 B8 O24\n1.0\n7.059878 0.000000 0.000000\n0.000000 9.089608 0.000000\n0.000000 0.000000 9.103718\nBa Sr Cu B O\n1 3 8 8 24\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.219641 0.382765 0.384257 Cu\n0.724047 0.886489 0.884749 Cu\n0.219641 0.617235 0.615743 Cu\n0.724047 0.113511 0.115251 Cu\n0.780359 0.617235 0.384257 Cu\n0.275953 0.113511 0.884749 Cu\n0.275953 0.886489 0.115251 Cu\n0.780359 0.382765 0.615743 Cu\n0.761280 0.704681 0.701409 B\n0.254400 0.202317 0.204694 B\n0.761280 0.295319 0.298591 B\n0.254400 0.797683 0.795306 B\n0.745600 0.797683 0.204694 B\n0.238720 0.295319 0.701409 B\n0.745600 0.202317 0.795306 B\n0.238720 0.704681 0.298591 B\n0.742747 0.853555 0.669200 O\n0.234059 0.350941 0.172203 O\n0.742747 0.146445 0.330800 O\n0.234059 0.649059 0.827797 O\n0.257253 0.146445 0.669200 O\n0.765941 0.649059 0.172203 O\n0.257253 0.853555 0.330800 O\n0.765941 0.350941 0.827797 O\n0.756945 0.831295 0.353618 O\n0.246685 0.325998 0.850685 O\n0.756945 0.168705 0.646382 O\n0.246685 0.674002 0.149315 O\n0.243055 0.168705 0.353618 O\n0.753315 0.674002 0.850685 O\n0.243055 0.831295 0.646382 O\n0.753315 0.325998 0.149315 O\n0.787258 0.597454 0.596371 O\n0.289483 0.098917 0.098813 O\n0.787258 0.402546 0.403629 O\n0.289483 0.901083 0.901187 O\n0.710517 0.901083 0.098813 O\n0.212742 0.402546 0.596371 O\n0.710517 0.098917 0.901187 O\n0.212742 0.597454 0.403629 O\n",
"nsites": 44,
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"elements": [
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],
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"volume": 584.1994540097494,
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"formula_full": "Ba1 Sr3 Cu8 B8 O24",
"formula_reduced": "BaSr3Cu8(BO3)8",
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},
{
"id": "mp-1198766",
"created_at": "2022-09-04T14:42:43.060523Z",
"structure_string": "Mn4 Se8 O36\n1.0\n0.000000 -4.996125 0.000000\n-8.449597 0.000000 1.627054\n-0.139692 0.000000 -15.916850\nMn Se O\n4 8 36\ndirect\n0.254741 0.747497 0.989266 Mn\n0.245259 0.247497 0.489266 Mn\n0.745259 0.252503 0.010734 Mn\n0.754741 0.752503 0.510734 Mn\n0.760535 0.635956 0.106913 Se\n0.739465 0.135956 0.606913 Se\n0.239465 0.364044 0.893087 Se\n0.260535 0.864044 0.393087 Se\n0.241903 0.111732 0.117627 Se\n0.258097 0.611732 0.617627 Se\n0.758097 0.888268 0.882373 Se\n0.741903 0.388268 0.382373 Se\n0.581350 0.761235 0.056681 O\n0.918650 0.261235 0.556681 O\n0.418650 0.238765 0.943319 O\n0.081350 0.738765 0.443319 O\n0.078398 0.626828 0.065631 O\n0.421602 0.126828 0.565631 O\n0.921602 0.373172 0.934369 O\n0.578398 0.873172 0.434369 O\n0.626701 0.451269 0.083150 O\n0.873299 0.951269 0.583150 O\n0.373299 0.548731 0.916850 O\n0.126701 0.048731 0.416850 O\n0.762241 0.698291 0.209399 O\n0.737759 0.198291 0.709399 O\n0.237759 0.301709 0.790601 O\n0.262241 0.801709 0.290601 O\n0.567318 0.133704 0.088426 O\n0.932682 0.633704 0.588426 O\n0.432682 0.866296 0.911574 O\n0.067318 0.366296 0.411574 O\n0.056913 0.258533 0.086483 O\n0.443087 0.758533 0.586483 O\n0.943087 0.741467 0.913517 O\n0.556913 0.241467 0.413517 O\n0.118969 0.936617 0.065243 O\n0.381031 0.436617 0.565243 O\n0.881031 0.063383 0.934757 O\n0.618969 0.563383 0.434757 O\n0.229336 0.121278 0.220559 O\n0.270664 0.621278 0.720559 O\n0.770664 0.878722 0.779441 O\n0.729336 0.378722 0.279441 O\n0.791124 0.995307 0.250682 O\n0.708876 0.495307 0.750682 O\n0.208876 0.004693 0.749318 O\n0.291124 0.504693 0.249318 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "Mn-O-Se",
"density": 3.5215857374084627,
"density_atomic": 0.07131509987741078,
"volume": 673.0692389481475,
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"formula_full": "Mn4 Se8 O36",
"formula_reduced": "MnSe2O9",
"formula_anonymous": "AB2C9",
"energy": -284.12617974,
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"updated_at": "2021-11-28T01:36:01.707000Z",
"spacegroup": 14
},
{
"id": "mp-761315",
"created_at": "2022-09-04T14:42:43.809358Z",
"structure_string": "Mn2 Fe2 O8\n1.0\n5.579606 0.000000 0.000000\n0.000000 4.405136 0.000000\n0.000000 0.068579 4.981099\nMn Fe O\n2 2 8\ndirect\n0.854419 0.000000 0.750000 Mn\n0.145581 0.000000 0.250000 Mn\n0.344632 0.500000 0.750000 Fe\n0.655368 0.500000 0.250000 Fe\n0.107983 0.228035 0.571572 O\n0.892017 0.228035 0.071572 O\n0.623060 0.253503 0.593029 O\n0.376940 0.253503 0.093029 O\n0.623060 0.746497 0.906971 O\n0.376940 0.746497 0.406971 O\n0.107983 0.771965 0.928428 O\n0.892017 0.771965 0.428428 O\n",
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"elements": [
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],
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"density": 4.741157730164417,
"density_atomic": 0.09801515228283711,
"volume": 122.43005005361047,
"volume_molar": 6.144091622305733,
"formula_full": "Mn2 Fe2 O8",
"formula_reduced": "MnFeO4",
"formula_anonymous": "ABC4",
"energy": -92.98132909,
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"updated_at": "2021-11-28T01:35:53.548000Z",
"spacegroup": 13
},
{
"id": "mp-803475",
"created_at": "2022-09-04T14:42:43.103438Z",
"structure_string": "Ti2 Mn18 O40\n1.0\n5.807202 0.000000 0.000000\n-2.899944 -5.049248 0.000000\n0.017183 3.307906 -23.817761\nTi Mn O\n2 18 40\ndirect\n0.120065 0.496280 0.875430 Ti\n0.123760 0.500728 0.374964 Ti\n0.323207 0.699569 0.975433 Mn\n0.121770 0.997616 0.874920 Mn\n0.725270 0.600529 0.674515 Mn\n0.621124 0.996546 0.874920 Mn\n0.921912 0.297299 0.774644 Mn\n0.724044 0.099612 0.674818 Mn\n0.224651 0.598543 0.674798 Mn\n0.824220 0.202424 0.475466 Mn\n0.323977 0.702098 0.475559 Mn\n0.525142 0.902290 0.575084 Mn\n0.923824 0.801031 0.274351 Mn\n0.423128 0.800017 0.274288 Mn\n0.523321 0.399042 0.075295 Mn\n0.324303 0.202025 0.475714 Mn\n0.522671 0.898870 0.075147 Mn\n0.922703 0.300536 0.274324 Mn\n0.722996 0.098428 0.174841 Mn\n0.022969 0.398803 0.075258 Mn\n0.009196 0.623793 0.923227 O\n0.455933 0.623153 0.923126 O\n0.053038 0.661847 0.721892 O\n0.451058 0.062745 0.921792 O\n0.276873 0.890847 0.833387 O\n0.965508 0.102279 0.916658 O\n0.837147 0.977497 0.627720 O\n0.234261 0.370912 0.827124 O\n0.786608 0.370725 0.827064 O\n0.611475 0.223630 0.721439 O\n0.052613 0.221694 0.721710 O\n0.654163 0.826369 0.522231 O\n0.653503 0.266876 0.522384 O\n0.477115 0.090466 0.434466 O\n0.878313 0.487839 0.633578 O\n0.792525 0.932529 0.827980 O\n0.396825 0.536937 0.627516 O\n0.571719 0.711154 0.715742 O\n0.170554 0.314008 0.516576 O\n0.440047 0.579080 0.429263 O\n0.394081 0.975807 0.628092 O\n0.593350 0.175779 0.227377 O\n0.993103 0.579664 0.429116 O\n0.212989 0.826211 0.522646 O\n0.807451 0.424030 0.320819 O\n0.076347 0.688459 0.233346 O\n0.254964 0.871001 0.320449 O\n0.369753 0.510973 0.116299 O\n0.993429 0.131866 0.429298 O\n0.769923 0.912489 0.315429 O\n0.594648 0.735041 0.227584 O\n0.194583 0.335470 0.028205 O\n0.034825 0.176584 0.227401 O\n0.634883 0.775622 0.028243 O\n0.193257 0.775610 0.028370 O\n0.410940 0.022554 0.122216 O\n0.254146 0.422854 0.320703 O\n0.852694 0.022011 0.121972 O\n0.851998 0.462920 0.122232 O\n0.676286 0.287229 0.034223 O\n",
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],
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"density": 4.100545206743167,
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"volume": 698.3844614982615,
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"formula_full": "Ti2 Mn18 O40",
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"spacegroup": 2
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{
"id": "mp-1219399",
"created_at": "2022-09-04T14:42:42.627057Z",
"structure_string": "Sm2 Fe20 Si2 C1\n1.0\n0.012582 0.036125 6.368382\n-4.988426 5.100473 3.202404\n-5.004303 -5.103798 -3.222334\nSm Fe Si C\n2 20 2 1\ndirect\n0.375968 0.748545 0.254094 Sm\n0.624032 0.251455 0.745906 Sm\n0.177292 0.583303 0.825206 Fe\n0.433543 0.324014 0.078852 Fe\n0.275137 0.419934 0.333478 Fe\n0.861303 0.838130 0.918747 Fe\n0.199764 0.164783 0.422639 Fe\n0.441293 0.920444 0.672236 Fe\n0.255202 0.678972 0.577898 Fe\n0.858531 0.076947 0.177524 Fe\n0.822708 0.416697 0.174794 Fe\n0.566457 0.675986 0.921148 Fe\n0.724863 0.580066 0.666522 Fe\n0.138697 0.161870 0.081253 Fe\n0.800236 0.835217 0.577361 Fe\n0.558707 0.079556 0.327764 Fe\n0.744798 0.321028 0.422102 Fe\n0.141469 0.923053 0.822476 Fe\n0.121989 0.247226 0.749201 Fe\n0.878011 0.752774 0.250799 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 C\n",
"nsites": 25,
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"elements": [
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"Si",
"C"
],
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"density": 7.6260625677300915,
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"volume": 323.5262950124298,
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"formula_full": "Sm2 Fe20 Si2 C1",
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{
"id": "mp-1195776",
"created_at": "2022-09-04T14:42:42.899391Z",
"structure_string": "Ba4 Co8 Sn32\n1.0\n5.111944 -7.608328 0.000000\n5.111944 7.608328 0.000000\n0.000000 0.000000 14.258615\nBa Co Sn\n4 8 32\ndirect\n0.793270 0.103595 0.500000 Ba\n0.206730 0.896405 0.500000 Ba\n0.896405 0.206730 0.000000 Ba\n0.103595 0.793270 0.000000 Ba\n0.278880 0.571950 0.670318 Co\n0.721120 0.428050 0.670318 Co\n0.428050 0.721120 0.829682 Co\n0.571950 0.278880 0.829682 Co\n0.721120 0.428050 0.329682 Co\n0.278880 0.571950 0.329682 Co\n0.571950 0.278880 0.170318 Co\n0.428050 0.721120 0.170318 Co\n0.395322 0.591302 0.500000 Sn\n0.604678 0.408698 0.500000 Sn\n0.408698 0.604678 0.000000 Sn\n0.591302 0.395322 0.000000 Sn\n0.000000 0.000000 0.750000 Sn\n0.000000 0.000000 0.250000 Sn\n0.205997 0.794003 0.750000 Sn\n0.794003 0.205997 0.750000 Sn\n0.794003 0.205997 0.250000 Sn\n0.205997 0.794003 0.250000 Sn\n0.000000 0.500000 0.605911 Sn\n0.500000 0.000000 0.894089 Sn\n0.000000 0.500000 0.394089 Sn\n0.500000 0.000000 0.105911 Sn\n0.536991 0.840750 0.664642 Sn\n0.463009 0.159250 0.664642 Sn\n0.159250 0.463009 0.835358 Sn\n0.840750 0.536991 0.835358 Sn\n0.463009 0.159250 0.335358 Sn\n0.536991 0.840750 0.335358 Sn\n0.840750 0.536991 0.164642 Sn\n0.159250 0.463009 0.164642 Sn\n0.194521 0.278036 0.614826 Sn\n0.805479 0.721964 0.614826 Sn\n0.721964 0.805479 0.885174 Sn\n0.278036 0.194521 0.885174 Sn\n0.805479 0.721964 0.385174 Sn\n0.194521 0.278036 0.385174 Sn\n0.278036 0.194521 0.114826 Sn\n0.721964 0.805479 0.114826 Sn\n0.500000 0.500000 0.750000 Sn\n0.500000 0.500000 0.250000 Sn\n",
"nsites": 44,
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"elements": [
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"Co",
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"volume": 1109.1305124476298,
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"formula_full": "Ba4 Co8 Sn32",
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"energy": -202.94799514,
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},
{
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{
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{
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{
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"structure_string": "Nb8 S8 O45\n1.0\n9.485876 -5.297415 0.000000\n9.485876 5.297415 0.000000\n6.527519 0.000000 8.685387\nNb S O\n8 8 45\ndirect\n0.421930 0.879214 0.323428 Nb\n0.879214 0.323428 0.421930 Nb\n0.323428 0.421930 0.879214 Nb\n0.578070 0.120786 0.676572 Nb\n0.120786 0.676572 0.578070 Nb\n0.676572 0.578070 0.120786 Nb\n0.375912 0.375912 0.375912 Nb\n0.624088 0.624088 0.624088 Nb\n0.181175 0.117998 0.553066 S\n0.117998 0.553066 0.181175 S\n0.553066 0.181175 0.117998 S\n0.818825 0.882002 0.446934 S\n0.882002 0.446934 0.818825 S\n0.446934 0.818825 0.882002 S\n0.146789 0.146789 0.146789 S\n0.853211 0.853211 0.853211 S\n0.548145 0.743589 0.211583 O\n0.743589 0.211583 0.548145 O\n0.211583 0.548145 0.743589 O\n0.451855 0.256411 0.788417 O\n0.256411 0.788417 0.451855 O\n0.788417 0.451855 0.256411 O\n0.483539 0.237033 0.521554 O\n0.237033 0.521554 0.483539 O\n0.521554 0.483539 0.237033 O\n0.516461 0.762967 0.478446 O\n0.762967 0.478446 0.516461 O\n0.478446 0.516461 0.762967 O\n0.034715 0.169725 0.299421 O\n0.169725 0.299421 0.034715 O\n0.299421 0.034715 0.169725 O\n0.965285 0.830275 0.700579 O\n0.830275 0.700579 0.965285 O\n0.700579 0.965285 0.830275 O\n0.276803 0.055705 0.423392 O\n0.055705 0.423392 0.276803 O\n0.423392 0.276803 0.055705 O\n0.723197 0.944295 0.576608 O\n0.944295 0.576608 0.723197 O\n0.576608 0.723197 0.944295 O\n0.225009 0.252436 0.502913 O\n0.252436 0.502913 0.225009 O\n0.502913 0.225009 0.252436 O\n0.774991 0.747564 0.497087 O\n0.747564 0.497087 0.774991 O\n0.497087 0.774991 0.747564 O\n0.804489 0.994220 0.302595 O\n0.994220 0.302595 0.804489 O\n0.302595 0.804489 0.994220 O\n0.195511 0.005780 0.697405 O\n0.005780 0.697405 0.195511 O\n0.697405 0.195511 0.005780 O\n0.015924 0.188258 0.557551 O\n0.188258 0.557551 0.015924 O\n0.557551 0.015924 0.188258 O\n0.984076 0.811742 0.442449 O\n0.811742 0.442449 0.984076 O\n0.442449 0.984076 0.811742 O\n0.094147 0.094147 0.094147 O\n0.905853 0.905853 0.905853 O\n0.000000 0.000000 0.000000 O\n",
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}