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{
"id": "mp-1209404",
"created_at": "2022-09-04T14:47:09.619121Z",
"structure_string": "Th4 N12 O56\n1.0\n8.040838 0.000000 0.000000\n0.000000 7.030360 0.000000\n0.000000 6.047018 26.101112\nTh N O\n4 12 56\ndirect\n0.932451 0.140823 0.943608 Th\n0.067549 0.859177 0.056392 Th\n0.432451 0.859177 0.556392 Th\n0.567549 0.140823 0.443608 Th\n0.676520 0.995408 0.624087 N\n0.323480 0.004592 0.375913 N\n0.176520 0.004592 0.875913 N\n0.823480 0.995408 0.124087 N\n0.774694 0.396013 0.492523 N\n0.225306 0.603987 0.507477 N\n0.274694 0.603987 0.007477 N\n0.725306 0.396013 0.992523 N\n0.796002 0.911170 0.776137 N\n0.203998 0.088830 0.223863 N\n0.296002 0.088830 0.723863 N\n0.703998 0.911170 0.276137 N\n0.796656 0.207977 0.501536 O\n0.203344 0.792023 0.498464 O\n0.296656 0.792023 0.998464 O\n0.703344 0.207977 0.001536 O\n0.793830 0.795364 0.746749 O\n0.206170 0.204636 0.253251 O\n0.293830 0.204636 0.753251 O\n0.706170 0.795364 0.246749 O\n0.997385 0.546960 0.838146 O\n0.002615 0.453040 0.161854 O\n0.497385 0.453040 0.661854 O\n0.502615 0.546960 0.338146 O\n0.100155 0.136986 0.004820 O\n0.899845 0.863014 0.995180 O\n0.600155 0.863014 0.495180 O\n0.399845 0.136986 0.504820 O\n0.789567 0.070473 0.642869 O\n0.210433 0.929527 0.357131 O\n0.289567 0.929527 0.857131 O\n0.710433 0.070473 0.142869 O\n0.692176 0.828887 0.610937 O\n0.307824 0.171113 0.389063 O\n0.192176 0.171113 0.889063 O\n0.807824 0.828887 0.110937 O\n0.882419 0.063099 0.765143 O\n0.117581 0.936901 0.234857 O\n0.382419 0.936901 0.734857 O\n0.617581 0.063099 0.265143 O\n0.110893 0.836006 0.613516 O\n0.889107 0.163994 0.386484 O\n0.610893 0.163994 0.886484 O\n0.389107 0.836006 0.113516 O\n0.529967 0.316172 0.873266 O\n0.470033 0.683828 0.126734 O\n0.029967 0.683828 0.626734 O\n0.970033 0.316172 0.373266 O\n0.816788 0.466539 0.952262 O\n0.183212 0.533461 0.047738 O\n0.316788 0.533461 0.547738 O\n0.683212 0.466539 0.452262 O\n0.414556 0.576406 0.677337 O\n0.585444 0.423594 0.322663 O\n0.914556 0.423594 0.822663 O\n0.085444 0.576406 0.177337 O\n0.711940 0.873499 0.816504 O\n0.288060 0.126501 0.183496 O\n0.211940 0.126501 0.683496 O\n0.788060 0.873499 0.316504 O\n0.531205 0.076236 0.614662 O\n0.468795 0.923764 0.385338 O\n0.031205 0.923764 0.885338 O\n0.968795 0.076236 0.114662 O\n0.831551 0.496147 0.519751 O\n0.168449 0.503853 0.480249 O\n0.331551 0.503853 0.980249 O\n0.668449 0.496147 0.019751 O\n",
"nsites": 72,
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"elements": [
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"density": 2.2420429968919797,
"density_atomic": 0.04879716705306531,
"volume": 1475.495491812104,
"volume_molar": 12.341168808941553,
"formula_full": "Th4 N12 O56",
"formula_reduced": "ThN3O14",
"formula_anonymous": "AB3C14",
"energy": -464.42408203,
"energy_per_atom": -6.45033447263889,
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"updated_at": "2021-11-28T01:37:53.900000Z",
"spacegroup": 14
},
{
"id": "mp-1093885",
"created_at": "2022-09-04T14:47:09.616965Z",
"structure_string": "La2 Mg1 Zn1\n1.0\n-6.216768 6.495402 9.173490\n6.216768 -6.495402 9.173490\n6.216768 6.495402 -9.173490\nLa Mg Zn\n2 1 1\ndirect\n0.000000 0.265467 0.265467 La\n0.000000 0.734533 0.734533 La\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zn\n",
"nsites": 4,
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"density": 0.4118799339629421,
"density_atomic": 0.002699570744125843,
"volume": 1481.7170502769147,
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"formula_full": "La2 Mg1 Zn1",
"formula_reduced": "La2MgZn",
"formula_anonymous": "ABC2",
"energy": -4.0058063,
"energy_per_atom": -1.001451575,
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"updated_at": "2021-11-28T01:37:58.258000Z",
"spacegroup": 71
},
{
"id": "mp-2225",
"created_at": "2022-09-04T14:47:09.614910Z",
"structure_string": "Be8 Fe4\n1.0\n2.089314 -3.618797 0.000000\n2.089314 3.618797 0.000000\n0.000000 0.000000 6.803244\nBe Fe\n8 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.829623 0.659246 0.250000 Be\n0.170377 0.829623 0.750000 Be\n0.659246 0.829623 0.750000 Be\n0.340754 0.170377 0.250000 Be\n0.829623 0.170377 0.250000 Be\n0.170377 0.340754 0.750000 Be\n0.333333 0.666667 0.061672 Fe\n0.666667 0.333333 0.561672 Fe\n0.666667 0.333333 0.938328 Fe\n0.333333 0.666667 0.438328 Fe\n",
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"volume": 102.87597849089914,
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"formula_full": "Be8 Fe4",
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"spacegroup": 194
},
{
"id": "mp-1369672",
"created_at": "2022-09-04T14:47:09.612600Z",
"structure_string": "Ba4 Cu8 P8 O32\n1.0\n9.354220 0.000000 0.000000\n-4.022723 8.483049 0.000000\n-2.172364 -4.478993 9.473290\nBa Cu P O\n4 8 8 32\ndirect\n0.756775 0.753853 0.002509 Ba\n0.243225 0.246147 0.997491 Ba\n0.222360 0.237554 0.513625 Ba\n0.777640 0.762446 0.486375 Ba\n0.806323 0.470363 0.292881 Cu\n0.228689 0.885941 0.801081 Cu\n0.674296 0.019897 0.688883 Cu\n0.288333 0.636341 0.195922 Cu\n0.193677 0.529637 0.707119 Cu\n0.771311 0.114059 0.198919 Cu\n0.711667 0.363659 0.804078 Cu\n0.325704 0.980103 0.311117 Cu\n0.078327 0.809072 0.134684 P\n0.421474 0.702795 0.867252 P\n0.566797 0.291374 0.628402 P\n0.937554 0.217187 0.359513 P\n0.433203 0.708626 0.371598 P\n0.062446 0.782813 0.640487 P\n0.578526 0.297205 0.132748 P\n0.921673 0.190928 0.865316 P\n0.529631 0.366202 0.743289 O\n0.819694 0.054175 0.818127 O\n0.207228 0.748120 0.657990 O\n0.112711 0.659323 0.149297 O\n0.585381 0.127623 0.161653 O\n0.299104 0.755899 0.342938 O\n0.700896 0.244101 0.657062 O\n0.125956 0.284758 0.770664 O\n0.874044 0.715242 0.229336 O\n0.887289 0.340677 0.850703 O\n0.889768 0.099902 0.018881 O\n0.036660 0.870744 0.747643 O\n0.792772 0.251880 0.342010 O\n0.402280 0.139858 0.641492 O\n0.110232 0.900098 0.981119 O\n0.345093 0.561190 0.517151 O\n0.132957 0.919001 0.491038 O\n0.963340 0.129256 0.252357 O\n0.891883 0.627829 0.667827 O\n0.108117 0.372171 0.332173 O\n0.597720 0.860142 0.358508 O\n0.654907 0.438810 0.482849 O\n0.604811 0.771769 0.745285 O\n0.867043 0.080999 0.508962 O\n0.414619 0.872377 0.838347 O\n0.732278 0.446703 0.134644 O\n0.395189 0.228231 0.254715 O\n0.267722 0.553297 0.865356 O\n0.572406 0.357744 0.989988 O\n0.470369 0.633798 0.256711 O\n0.427594 0.642256 0.010012 O\n0.180306 0.945825 0.181873 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 4.014675427679098,
"density_atomic": 0.06917401057624584,
"volume": 751.7274127496759,
"volume_molar": 8.705785178325321,
"formula_full": "Ba4 Cu8 P8 O32",
"formula_reduced": "BaCu2(PO4)2",
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"energy": -214.33543562000003,
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"spacegroup": 2
},
{
"id": "mp-1030159",
"created_at": "2022-09-04T14:47:09.611966Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.697961 -2.940954 0.000000\n1.697961 2.940954 0.000000\n0.000000 0.000000 38.856834\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.330445 Te\n0.333333 0.666667 0.045550 Te\n0.333333 0.666667 0.142005 Te\n0.000000 0.000000 0.233447 Te\n0.000000 0.000000 0.093758 Mo\n0.000000 0.000000 0.469661 W\n0.333333 0.666667 0.281946 W\n0.333333 0.666667 0.657537 W\n0.000000 0.000000 0.700186 Se\n0.000000 0.000000 0.614890 Se\n0.333333 0.666667 0.430854 S\n0.333333 0.666667 0.508469 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.904545984210337,
"density_atomic": 0.030922022786786515,
"volume": 388.07293050465626,
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"formula_full": "Te4 Mo1 W3 Se2 S2",
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"energy": -85.68032846,
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"spacegroup": 156
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{
"id": "mp-1643372",
"created_at": "2022-09-04T14:47:09.609658Z",
"structure_string": "Li2 Co6 O4 F12\n1.0\n0.000567 4.602744 -0.000265\n-0.662793 -0.000282 5.495651\n10.225705 0.001301 -0.059118\nLi Co O F\n2 6 4 12\ndirect\n0.999127 0.999036 0.999807 Li\n0.500536 0.998932 0.499475 Li\n0.008699 0.496909 0.495262 Co\n0.529603 0.734467 0.744299 Co\n0.025411 0.268508 0.754689 Co\n0.491359 0.496868 0.995352 Co\n0.970365 0.734481 0.244313 Co\n0.474687 0.268547 0.254587 Co\n0.687845 0.527506 0.170625 O\n0.190144 0.469071 0.333586 O\n0.812133 0.527659 0.670660 O\n0.309741 0.469152 0.833517 O\n0.190798 0.727064 0.077425 F\n0.688747 0.276446 0.423477 F\n0.309250 0.727096 0.577436 F\n0.811401 0.276541 0.923665 F\n0.299926 0.227047 0.075876 F\n0.802342 0.772965 0.425321 F\n0.200210 0.226971 0.575851 F\n0.697887 0.772740 0.925198 F\n0.775621 0.032847 0.182991 F\n0.275550 0.968142 0.316782 F\n0.724238 0.032900 0.683039 F\n0.224381 0.968104 0.816769 F\n",
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"elements": [
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"formula_full": "Li2 Co6 O4 F12",
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"spacegroup": 7
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{
"id": "mp-29412",
"created_at": "2022-09-04T14:47:09.609583Z",
"structure_string": "Ta12 Br28\n1.0\n7.107892 -7.486735 0.000000\n7.107892 7.486735 0.000000\n0.000000 0.000000 11.941271\nTa Br\n12 28\ndirect\n0.610964 0.389036 0.920689 Ta\n0.889036 0.110964 0.420689 Ta\n0.110964 0.889036 0.579311 Ta\n0.389036 0.610964 0.079311 Ta\n0.443881 0.345292 0.108670 Ta\n0.056119 0.154708 0.608670 Ta\n0.154708 0.056119 0.391330 Ta\n0.345292 0.443881 0.891330 Ta\n0.556119 0.654708 0.891330 Ta\n0.943881 0.845292 0.391330 Ta\n0.845292 0.943881 0.608670 Ta\n0.654708 0.556119 0.108670 Ta\n0.372980 0.127020 0.250000 Br\n0.127020 0.372980 0.750000 Br\n0.627020 0.872980 0.750000 Br\n0.872980 0.627020 0.250000 Br\n0.585694 0.164437 0.020672 Br\n0.914306 0.335563 0.520672 Br\n0.335563 0.914306 0.479328 Br\n0.164437 0.585694 0.979328 Br\n0.414306 0.835563 0.979328 Br\n0.085694 0.664437 0.479328 Br\n0.664437 0.085694 0.520672 Br\n0.835563 0.414306 0.020672 Br\n0.620851 0.379149 0.265203 Br\n0.879149 0.120851 0.765203 Br\n0.120851 0.879149 0.234797 Br\n0.379149 0.620851 0.734797 Br\n0.755820 0.755820 0.000000 Br\n0.744180 0.744180 0.500000 Br\n0.244180 0.244180 0.000000 Br\n0.255820 0.255820 0.500000 Br\n0.531589 0.715573 0.238532 Br\n0.968411 0.784427 0.738532 Br\n0.784427 0.968411 0.261468 Br\n0.715573 0.531589 0.761468 Br\n0.468411 0.284427 0.761468 Br\n0.031589 0.215573 0.261468 Br\n0.215573 0.031589 0.738532 Br\n0.284427 0.468411 0.238532 Br\n",
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"elements": [
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"spacegroup": 64
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{
"id": "mp-754159",
"created_at": "2022-09-04T14:47:09.608524Z",
"structure_string": "Na4 Mn2 S4 O16\n1.0\n5.111029 4.119033 -0.136434\n-5.111005 4.119006 0.136437\n-3.897910 -0.000008 8.070180\nNa Mn S O\n4 2 4 16\ndirect\n0.309228 0.587961 0.559491 Na\n0.587961 0.309211 0.940520 Na\n0.412076 0.690840 0.059484 Na\n0.690839 0.412082 0.440531 Na\n0.078988 0.079049 0.250004 Mn\n0.920720 0.920725 0.749981 Mn\n0.024073 0.396827 0.820322 S\n0.603145 0.975972 0.320323 S\n0.396831 0.024074 0.679680 S\n0.975975 0.603150 0.179673 S\n0.285191 0.974292 0.810624 O\n0.025769 0.714715 0.310677 O\n0.974299 0.285203 0.689367 O\n0.714729 0.025755 0.189325 O\n0.239608 0.960190 0.532495 O\n0.039868 0.760449 0.032527 O\n0.960174 0.239600 0.967494 O\n0.760456 0.039872 0.467471 O\n0.261269 0.473796 0.866558 O\n0.526260 0.738761 0.366582 O\n0.473810 0.261268 0.633457 O\n0.738762 0.526252 0.133420 O\n0.585316 0.887474 0.755325 O\n0.112525 0.414640 0.255260 O\n0.887479 0.585321 0.744675 O\n0.414648 0.112521 0.244733 O\n",
"nsites": 26,
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"elements": [
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"O"
],
"chemical_system": "Mn-Na-O-S",
"density": 2.9015609205317956,
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"volume": 335.41187217079204,
"volume_molar": 7.768836564567832,
"formula_full": "Na4 Mn2 S4 O16",
"formula_reduced": "Na2Mn(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -174.91027617,
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"spacegroup": 15
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{
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"created_at": "2022-09-04T14:47:09.602750Z",
"structure_string": "Er2 Cu3 Si1\n1.0\n0.000000 0.000000 -3.566469\n-2.066510 -3.573738 0.000000\n-6.336842 3.653041 0.000000\nEr Cu Si\n2 3 1\ndirect\n0.000000 0.000033 0.997989 Er\n0.000000 0.499758 0.501245 Er\n0.500000 0.499841 0.836496 Cu\n0.500000 0.500090 0.173492 Cu\n0.500000 0.000263 0.659257 Cu\n0.500000 0.999816 0.331522 Si\n",
"nsites": 6,
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"formula_full": "Er2 Cu3 Si1",
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},
{
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"formula_full": "K2 Na1 Ta1 Br6",
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{
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"structure_string": "Sr1 Nd1 Mn2 O6\n1.0\n-2.731326 2.731326 3.986658\n2.731326 -2.731326 3.986658\n2.731326 2.731326 -3.986658\nSr Nd Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Nd\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.463225 0.060387 0.000000 O\n0.060387 0.463225 0.000000 O\n0.536775 0.536775 0.597162 O\n0.939613 0.939613 0.402838 O\n",
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{
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"structure_string": "Ba8 Ta4 Mn4 O24\n1.0\n0.000122 0.000055 8.006084\n-8.698679 -4.002138 -4.003190\n-0.000088 -8.004000 -0.000025\nBa Ta Mn O\n8 4 4 24\ndirect\n0.749945 0.500002 0.749917 Ba\n0.250029 0.499998 0.250082 Ba\n0.499941 0.999962 0.499850 Ba\n0.000048 0.999978 0.000234 Ba\n0.250041 0.499976 0.749936 Ba\n0.749975 0.500023 0.250087 Ba\n0.000020 0.999960 0.499833 Ba\n0.499926 0.999980 0.000214 Ba\n0.125005 0.749990 0.375016 Ta\n0.625116 0.750160 0.874917 Ta\n0.874916 0.249912 0.125094 Ta\n0.375014 0.249904 0.625008 Ta\n0.124897 0.749737 0.875049 Mn\n0.375392 0.250713 0.124536 Mn\n0.625009 0.750012 0.374864 Mn\n0.874633 0.249392 0.625291 Mn\n0.010489 0.521070 0.489512 O\n0.510623 0.521316 0.989390 O\n0.760507 0.021168 0.239433 O\n0.260660 0.021299 0.739359 O\n0.239340 0.978686 0.260677 O\n0.739518 0.978920 0.760538 O\n0.989374 0.478774 0.010596 O\n0.489457 0.478850 0.510531 O\n0.377914 0.749796 0.375104 O\n0.878137 0.750118 0.874948 O\n0.128084 0.250106 0.124949 O\n0.628056 0.249941 0.625029 O\n0.871908 0.749812 0.375095 O\n0.372037 0.750144 0.874966 O\n0.621939 0.250123 0.124953 O\n0.121918 0.249937 0.625052 O\n0.125075 0.750010 0.121948 O\n0.625091 0.750171 0.621681 O\n0.874670 0.249371 0.872167 O\n0.375235 0.250561 0.371604 O\n0.125031 0.749981 0.628100 O\n0.625118 0.750207 0.128106 O\n0.874674 0.249378 0.378502 O\n0.375238 0.250566 0.877831 O\n",
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"formula_full": "Ba8 Ta4 Mn4 O24",
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"energy": -341.07563582,
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]
}