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{
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{
"id": "mp-22356",
"created_at": "2022-09-04T14:47:24.228096Z",
"structure_string": "In4 Hg2 S8\n1.0\n0.000000 5.528162 5.528162\n5.528162 0.000000 5.528162\n5.528162 5.528162 0.000000\nIn Hg S\n4 2 8\ndirect\n0.625000 0.625000 0.625000 In\n0.125000 0.625000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.625000 0.125000 0.625000 In\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Hg\n0.385533 0.843402 0.385533 S\n0.864467 0.864467 0.406598 S\n0.864467 0.864467 0.864467 S\n0.406598 0.864467 0.864467 S\n0.385533 0.385533 0.385533 S\n0.843402 0.385533 0.385533 S\n0.864467 0.406598 0.864467 S\n0.385533 0.385533 0.843402 S\n",
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{
"id": "mp-1245978",
"created_at": "2022-09-04T14:47:24.229016Z",
"structure_string": "Li4 Sn4 N4\n1.0\n10.288852 0.000000 0.000000\n0.000000 3.240977 0.000000\n0.000000 0.000000 5.627367\nLi Sn N\n4 4 4\ndirect\n0.590335 0.250000 0.992636 Li\n0.090335 0.250000 0.507364 Li\n0.409665 0.750000 0.007364 Li\n0.909665 0.750000 0.492636 Li\n0.634321 0.250000 0.525890 Sn\n0.134321 0.250000 0.974110 Sn\n0.365679 0.750000 0.474110 Sn\n0.865679 0.750000 0.025890 Sn\n0.965567 0.250000 0.226581 N\n0.465567 0.250000 0.273419 N\n0.034433 0.750000 0.773419 N\n0.534433 0.750000 0.726581 N\n",
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"volume": 187.64980119494592,
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"formula_full": "Li4 Sn4 N4",
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},
{
"id": "mp-1233854",
"created_at": "2022-09-04T14:47:24.202397Z",
"structure_string": "Ba4 Mg1 Mn4 P8 O28\n1.0\n5.741448 -0.011203 0.037379\n-0.017011 8.752546 -0.116400\n0.104341 -0.176840 13.288295\nBa Mg Mn P O\n4 1 4 8 28\ndirect\n0.773437 0.352642 0.214196 Ba\n0.708431 0.862426 0.278018 Ba\n0.230849 0.642890 0.785104 Ba\n0.289038 0.141483 0.724812 Ba\n0.257652 0.446679 0.534556 Mg\n0.681053 0.827643 0.608319 Mn\n0.314745 0.170722 0.399995 Mn\n0.806941 0.341363 0.891667 Mn\n0.182323 0.665438 0.102075 Mn\n0.300525 0.304359 0.020847 P\n0.186095 0.815661 0.476863 P\n0.699731 0.700558 0.981032 P\n0.795537 0.180990 0.523806 P\n0.237020 0.556592 0.320837 P\n0.754969 0.947191 0.832113 P\n0.770048 0.441973 0.679273 P\n0.245154 0.053526 0.168410 P\n0.236982 0.637930 0.433938 O\n0.261822 0.130099 0.058717 O\n0.771378 0.358053 0.568146 O\n0.739220 0.874241 0.943032 O\n0.478408 0.581605 0.275091 O\n0.998542 0.081117 0.209713 O\n0.548910 0.406541 0.740581 O\n0.997428 0.914586 0.788075 O\n0.173136 0.412656 0.096965 O\n0.305433 0.917346 0.399410 O\n0.833795 0.592553 0.907635 O\n0.666756 0.077677 0.597836 O\n0.809498 0.703191 0.086030 O\n0.687333 0.183366 0.418585 O\n0.185215 0.303933 0.917458 O\n0.304879 0.816518 0.579588 O\n0.563311 0.870845 0.766417 O\n0.977083 0.377785 0.738066 O\n0.430973 0.130409 0.236779 O\n0.043593 0.629782 0.259986 O\n0.805509 0.610998 0.656523 O\n0.701279 0.116635 0.848569 O\n0.435616 0.670821 0.980796 O\n0.305354 0.884776 0.150620 O\n0.919722 0.826657 0.480485 O\n0.565400 0.331959 0.019506 O\n0.058204 0.150812 0.519696 O\n0.175960 0.390687 0.346161 O\n",
"nsites": 45,
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"elements": [
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],
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"density": 3.7039033400516055,
"density_atomic": 0.06740435788269791,
"volume": 667.6126205120498,
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"formula_full": "Ba4 Mg1 Mn4 P8 O28",
"formula_reduced": "Ba4MgMn4(P2O7)4",
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"spacegroup": 1
},
{
"id": "mp-1045492",
"created_at": "2022-09-04T14:47:24.203139Z",
"structure_string": "Y2 Mn4 S8\n1.0\n3.865707 6.366514 0.000000\n-3.865707 6.366514 0.000000\n0.000000 4.125158 5.993161\nY Mn S\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.699225 0.282859 0.253528 S\n0.261761 0.261761 0.726827 S\n0.282859 0.699225 0.253528 S\n0.760534 0.760534 0.730529 S\n0.717141 0.300775 0.746472 S\n0.738239 0.738239 0.273173 S\n0.239466 0.239466 0.269471 S\n0.300775 0.717141 0.746472 S\n",
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"chemical_system": "Mn-S-Y",
"density": 3.681848980328758,
"density_atomic": 0.04745822195460692,
"volume": 294.9963025035112,
"volume_molar": 12.68935183825489,
"formula_full": "Y2 Mn4 S8",
"formula_reduced": "Y(MnS2)2",
"formula_anonymous": "AB2C4",
"energy": -101.12665504,
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"updated_at": "2021-11-28T01:38:05.077000Z",
"spacegroup": 12
},
{
"id": "mp-725922",
"created_at": "2022-09-04T14:47:24.209653Z",
"structure_string": "Cd2 C4 N8 O8\n1.0\n6.852880 0.000000 0.000000\n0.000000 8.101587 0.000000\n0.000000 0.000000 11.060562\nCd C N O\n2 4 8 8\ndirect\n0.000000 0.082148 0.000000 Cd\n0.500000 0.917852 0.500000 Cd\n0.270640 0.194878 0.682537 C\n0.729360 0.194878 0.317463 C\n0.770640 0.805122 0.817463 C\n0.229360 0.805122 0.182537 C\n0.836512 0.401350 0.747121 N\n0.163488 0.401350 0.252879 N\n0.336512 0.598650 0.752879 N\n0.663488 0.598650 0.247121 N\n0.754123 0.320496 0.810641 N\n0.245877 0.320496 0.189359 N\n0.254123 0.679504 0.689359 N\n0.745877 0.679504 0.310641 N\n0.323105 0.133720 0.773476 O\n0.676895 0.133720 0.226524 O\n0.823105 0.866280 0.726524 O\n0.176895 0.866280 0.273476 O\n0.217564 0.259799 0.593305 O\n0.782436 0.259799 0.406695 O\n0.717564 0.740201 0.906695 O\n0.282436 0.740201 0.093305 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"C",
"N",
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],
"chemical_system": "C-Cd-N-O",
"density": 1.3869885966017248,
"density_atomic": 0.03582632482566511,
"volume": 614.073592729772,
"volume_molar": 16.809261874625456,
"formula_full": "Cd2 C4 N8 O8",
"formula_reduced": "CdC2(NO)4",
"formula_anonymous": "AB2C4D4",
"energy": -167.04716337999997,
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"spacegroup": 18
},
{
"id": "mp-18506",
"created_at": "2022-09-04T14:47:24.210483Z",
"structure_string": "Sm4 Zr4 F28\n1.0\n5.845304 0.000000 0.000000\n0.000000 9.271098 0.000000\n0.000000 5.817170 11.006802\nSm Zr F\n4 4 28\ndirect\n0.743298 0.813854 0.266561 Sm\n0.243298 0.186146 0.233439 Sm\n0.256702 0.186146 0.733439 Sm\n0.756702 0.813854 0.766561 Sm\n0.744779 0.273991 0.455248 Zr\n0.244779 0.726009 0.044752 Zr\n0.255221 0.726009 0.544752 Zr\n0.755221 0.273991 0.955248 Zr\n0.464045 0.711797 0.922757 F\n0.964045 0.288203 0.577243 F\n0.535955 0.288203 0.077243 F\n0.035955 0.711797 0.422757 F\n0.458528 0.282115 0.548035 F\n0.958528 0.717885 0.951965 F\n0.541472 0.717885 0.451965 F\n0.041472 0.282115 0.048035 F\n0.766498 0.522113 0.859450 F\n0.266498 0.477887 0.640550 F\n0.233502 0.477887 0.140550 F\n0.733502 0.522113 0.359450 F\n0.760147 0.026648 0.057349 F\n0.260147 0.973352 0.442651 F\n0.239853 0.973352 0.942651 F\n0.739853 0.026648 0.557349 F\n0.987839 0.733599 0.647502 F\n0.487839 0.266401 0.852498 F\n0.012161 0.266401 0.352498 F\n0.512161 0.733599 0.147502 F\n0.035945 0.745477 0.170294 F\n0.535945 0.254523 0.329706 F\n0.964055 0.254523 0.829706 F\n0.464055 0.745477 0.670294 F\n0.426535 0.971943 0.234526 F\n0.926535 0.028057 0.265474 F\n0.573465 0.028057 0.765474 F\n0.073465 0.971943 0.734526 F\n",
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"spacegroup": 14
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{
"id": "mp-1018660",
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"structure_string": "Ce2 Co2 Si2\n1.0\n4.000423 0.000000 0.000000\n0.000000 4.000423 0.000000\n0.000000 0.000000 6.827778\nCe Co Si\n2 2 2\ndirect\n0.000000 0.500000 0.322926 Ce\n0.500000 0.000000 0.677074 Ce\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.823821 Si\n0.500000 0.000000 0.176179 Si\n",
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"formula_full": "Ce2 Co2 Si2",
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{
"id": "mp-1368855",
"created_at": "2022-09-04T14:47:24.213069Z",
"structure_string": "Ca1 Cu2 Ge4 O12\n1.0\n5.354436 -0.031702 1.165782\n1.354822 6.571492 0.743004\n0.007967 0.010932 6.750698\nCa Cu Ge O\n1 2 4 12\ndirect\n0.750000 0.307936 0.692064 Ca\n0.750000 0.903910 0.096090 Cu\n0.250000 0.089757 0.910243 Cu\n0.778339 0.388082 0.195433 Ge\n0.721661 0.804567 0.611918 Ge\n0.210985 0.617890 0.810504 Ge\n0.289015 0.189496 0.382110 Ge\n0.530197 0.323007 0.398009 O\n0.969803 0.601991 0.676993 O\n0.489740 0.653363 0.624670 O\n0.010260 0.375330 0.346637 O\n0.170164 0.095458 0.631067 O\n0.329836 0.368934 0.904542 O\n0.806246 0.922444 0.371348 O\n0.693754 0.628653 0.077556 O\n0.873517 0.194529 0.016414 O\n0.626483 0.983586 0.805471 O\n0.113519 0.823659 0.971787 O\n0.386481 0.028213 0.176341 O\n",
"nsites": 19,
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"elements": [
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"volume": 237.7368341305957,
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"formula_full": "Ca1 Cu2 Ge4 O12",
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"spacegroup": 5
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{
"id": "mp-1198344",
"created_at": "2022-09-04T14:47:24.224883Z",
"structure_string": "Ir4 Rh4 Br24 N20 Cl4\n1.0\n7.564848 0.000000 0.000000\n0.000000 11.860303 0.000000\n0.000000 5.262895 16.741096\nIr Rh Br N Cl\n4 4 24 20 4\ndirect\n0.250000 0.744298 0.162977 Ir\n0.750000 0.255702 0.837023 Ir\n0.250000 0.789735 0.664872 Ir\n0.750000 0.210265 0.335128 Ir\n0.250000 0.323612 0.155802 Rh\n0.750000 0.676388 0.844198 Rh\n0.250000 0.239639 0.621510 Rh\n0.750000 0.760361 0.378490 Rh\n0.250000 0.900346 0.230363 Br\n0.750000 0.099654 0.769637 Br\n0.561046 0.790298 0.131353 Br\n0.061046 0.209702 0.868647 Br\n0.438954 0.209702 0.868647 Br\n0.938954 0.790298 0.131353 Br\n0.250000 0.594832 0.295200 Br\n0.750000 0.405168 0.704800 Br\n0.250000 0.895196 0.023043 Br\n0.750000 0.104804 0.976957 Br\n0.250000 0.583328 0.093378 Br\n0.750000 0.416672 0.906622 Br\n0.250000 0.798483 0.520193 Br\n0.750000 0.201517 0.479807 Br\n0.478816 0.636679 0.686576 Br\n0.978816 0.363321 0.313424 Br\n0.521184 0.363321 0.313424 Br\n0.021184 0.636679 0.686576 Br\n0.045109 0.966665 0.628834 Br\n0.545109 0.033335 0.371166 Br\n0.954891 0.033335 0.371166 Br\n0.454891 0.966665 0.628834 Br\n0.250000 0.778851 0.812452 Br\n0.750000 0.221149 0.187548 Br\n0.250000 0.268467 0.259176 N\n0.750000 0.731533 0.740824 N\n0.423771 0.464570 0.136332 N\n0.923771 0.535430 0.863668 N\n0.576229 0.535430 0.863668 N\n0.076229 0.464570 0.136332 N\n0.452573 0.218203 0.140845 N\n0.952573 0.781797 0.859155 N\n0.547427 0.781797 0.859155 N\n0.047427 0.218203 0.140845 N\n0.250000 0.060121 0.647595 N\n0.750000 0.939879 0.352405 N\n0.055620 0.267342 0.665301 N\n0.555620 0.732658 0.334699 N\n0.944380 0.732658 0.334699 N\n0.444380 0.267342 0.665301 N\n0.250000 0.292548 0.801165 N\n0.750000 0.707452 0.198835 N\n0.250000 0.344734 0.510971 N\n0.750000 0.655266 0.489029 N\n0.250000 0.359172 0.006006 Cl\n0.750000 0.640828 0.993994 Cl\n0.250000 0.488204 0.496273 Cl\n0.750000 0.511796 0.503727 Cl\n",
"nsites": 56,
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"elements": [
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"formula_full": "Ir4 Rh4 Br24 N20 Cl4",
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"energy": -222.16061315,
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{
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"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.654297 -2.865326 0.000000\n1.654297 2.865326 0.000000\n0.000000 0.000000 37.662620\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.000000 0.000000 0.708636 Te\n0.000000 0.000000 0.606439 Te\n0.000000 0.000000 0.469642 Mo\n0.000000 0.000000 0.093923 W\n0.333333 0.666667 0.281800 W\n0.333333 0.666667 0.657568 W\n0.333333 0.666667 0.049078 Se\n0.333333 0.666667 0.138769 Se\n0.000000 0.000000 0.322515 S\n0.333333 0.666667 0.429103 S\n0.333333 0.666667 0.510189 S\n0.000000 0.000000 0.241084 S\n",
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],
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"density_atomic": 0.033608814928137686,
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"volume_molar": 17.918337117439375,
"formula_full": "Te2 Mo1 W3 Se2 S4",
"formula_reduced": "Te2MoW3(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
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"updated_at": "2021-11-28T01:38:07.092000Z",
"spacegroup": 156
},
{
"id": "mp-7615",
"created_at": "2022-09-04T14:47:24.244864Z",
"structure_string": "Rb3 Tl1 F6\n1.0\n-3.500033 3.500033 4.903439\n3.500033 -3.500033 4.903439\n3.500033 3.500033 -4.903439\nRb Tl F\n3 1 6\ndirect\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tl\n0.000000 0.690096 0.690096 F\n0.690096 0.000000 0.690096 F\n0.309904 0.000000 0.309904 F\n0.000000 0.309904 0.309904 F\n0.232188 0.232188 0.000000 F\n0.767812 0.767812 0.000000 F\n",
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"formula_full": "Rb3 Tl1 F6",
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"formula_anonymous": "AB3C6",
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},
{
"id": "mp-1181372",
"created_at": "2022-09-04T14:47:24.249833Z",
"structure_string": "Fe2 Br2 N6 O6\n1.0\n7.714704 0.000000 0.000000\n-3.857352 6.681723 0.000000\n0.000000 0.000000 6.507012\nFe Br N O\n2 2 6 6\ndirect\n0.333332 0.666663 0.529787 Fe\n0.666668 0.333337 0.029787 Fe\n0.333307 0.666614 0.156240 Br\n0.666693 0.333386 0.656240 Br\n0.205880 0.794114 0.630599 N\n0.205870 0.411739 0.630611 N\n0.588233 0.794114 0.630599 N\n0.794120 0.205886 0.130599 N\n0.794130 0.588261 0.130611 N\n0.411767 0.205886 0.130599 N\n0.137303 0.862702 0.743582 O\n0.137290 0.274580 0.743592 O\n0.725399 0.862702 0.743582 O\n0.862697 0.137298 0.243582 O\n0.862710 0.725420 0.243592 O\n0.274601 0.137298 0.243582 O\n",
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"elements": [
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],
"chemical_system": "Br-Fe-N-O",
"density": 2.235377059553703,
"density_atomic": 0.047701346683809036,
"volume": 335.42029968371475,
"volume_molar": 12.624676615354462,
"formula_full": "Fe2 Br2 N6 O6",
"formula_reduced": "FeBr(NO)3",
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"energy": -103.48680079,
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"updated_at": "2021-11-28T01:38:07.552000Z",
"spacegroup": 186
}
]
}