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{
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{
"id": "mp-1187499",
"created_at": "2022-09-04T14:45:17.319500Z",
"structure_string": "Ti1 Mn1 Ir2\n1.0\n0.000000 3.085872 3.085872\n3.085872 0.000000 3.085872\n3.085872 3.085872 0.000000\nTi Mn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "Hg12 P8 O32\n1.0\n11.690840 0.000000 0.000000\n0.000000 6.528863 0.000000\n0.000000 1.660360 9.990453\nHg P O\n12 8 32\ndirect\n0.170596 0.079930 0.652916 Hg\n0.670596 0.420070 0.347084 Hg\n0.829404 0.920070 0.347084 Hg\n0.329404 0.579930 0.652916 Hg\n0.900225 0.668579 0.694755 Hg\n0.400225 0.831421 0.305245 Hg\n0.099775 0.331421 0.305245 Hg\n0.599775 0.168579 0.694755 Hg\n0.119338 0.820429 0.039045 Hg\n0.619338 0.679571 0.960955 Hg\n0.880662 0.179571 0.960955 Hg\n0.380662 0.320429 0.039045 Hg\n0.366363 0.900105 0.893636 P\n0.866363 0.599895 0.106364 P\n0.633637 0.099895 0.106364 P\n0.133637 0.400105 0.893636 P\n0.901255 0.188137 0.611491 P\n0.401255 0.311863 0.388509 P\n0.098745 0.811863 0.388509 P\n0.598745 0.688137 0.611491 P\n0.438780 0.097192 0.862018 O\n0.938780 0.402808 0.137982 O\n0.561220 0.902808 0.137982 O\n0.061220 0.597192 0.862018 O\n0.439549 0.695528 0.915793 O\n0.939549 0.804472 0.084207 O\n0.560451 0.304472 0.084207 O\n0.060451 0.195528 0.915793 O\n0.283367 0.866446 0.776844 O\n0.783367 0.633554 0.223156 O\n0.716633 0.133554 0.223156 O\n0.216633 0.366446 0.776844 O\n0.293968 0.914154 0.023246 O\n0.793968 0.585846 0.976754 O\n0.706032 0.085846 0.976754 O\n0.206032 0.414154 0.023246 O\n0.813716 0.181706 0.499188 O\n0.313716 0.318294 0.500812 O\n0.186284 0.818294 0.500812 O\n0.686284 0.681706 0.499188 O\n0.476394 0.740023 0.551248 O\n0.976394 0.759977 0.448752 O\n0.523606 0.259977 0.448752 O\n0.023606 0.240023 0.551248 O\n0.593288 0.483000 0.716503 O\n0.093288 0.017000 0.283497 O\n0.406712 0.517000 0.283497 O\n0.906712 0.983000 0.716503 O\n0.636798 0.850749 0.702007 O\n0.136798 0.649251 0.297993 O\n0.363202 0.149251 0.297993 O\n0.863202 0.350749 0.702007 O\n",
"nsites": 52,
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"elements": [
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"volume": 762.5502247574507,
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"formula_full": "Hg12 P8 O32",
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"energy": -298.95827505,
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"spacegroup": 14
},
{
"id": "mp-1074095",
"created_at": "2022-09-04T14:45:09.100114Z",
"structure_string": "Mg18 Si10\n1.0\n10.590460 -0.186615 -0.479842\n3.016058 6.239797 -4.148600\n-0.062258 -0.031174 8.169104\nMg Si\n18 10\ndirect\n0.385597 0.008375 0.646228 Mg\n0.554871 0.864598 0.241344 Mg\n0.379439 0.637659 0.942065 Mg\n0.550351 0.245209 0.976278 Mg\n0.373933 0.331940 0.343398 Mg\n0.592403 0.478132 0.489950 Mg\n0.873185 0.023375 0.817961 Mg\n0.040565 0.213004 0.709423 Mg\n0.881232 0.620333 0.118734 Mg\n0.031422 0.858008 0.062965 Mg\n0.884579 0.616850 0.754090 Mg\n0.039986 0.566608 0.435868 Mg\n0.708827 0.800674 0.539940 Mg\n0.207186 0.084272 0.328239 Mg\n0.699946 0.433417 0.833683 Mg\n0.207782 0.417760 0.030591 Mg\n0.821320 0.051525 0.446177 Mg\n0.205130 0.806852 0.709870 Mg\n0.728677 0.988007 0.099857 Si\n0.586323 0.821555 0.864705 Si\n0.335994 0.028713 0.999550 Si\n0.018214 0.229391 0.081272 Si\n0.741890 0.428062 0.173231 Si\n0.213363 0.436459 0.688597 Si\n0.887393 0.315577 0.382212 Si\n0.131228 0.810061 0.371796 Si\n0.395538 0.652364 0.299659 Si\n0.523846 0.231249 0.612317 Si\n",
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"elements": [
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"volume": 542.8721219569434,
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"formula_full": "Mg18 Si10",
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"spacegroup": 1
},
{
"id": "mp-1217669",
"created_at": "2022-09-04T14:45:09.120983Z",
"structure_string": "Tb4 Fe29 Si5\n1.0\n4.195921 2.434594 4.100279\n-4.195921 2.434594 4.100279\n0.000000 -9.666460 8.157761\nTb Fe Si\n4 29 5\ndirect\n0.657693 0.657693 0.329217 Tb\n0.657402 0.657402 0.829021 Tb\n0.342307 0.342307 0.170783 Tb\n0.342598 0.342598 0.670979 Tb\n0.296421 0.704636 0.000431 Fe\n0.295364 0.703579 0.499569 Fe\n0.703148 0.999961 0.149143 Fe\n0.703274 0.999376 0.648492 Fe\n0.000039 0.296852 0.350857 Fe\n0.000624 0.296726 0.851508 Fe\n0.296852 0.000039 0.350857 Fe\n0.296726 0.000624 0.851508 Fe\n0.999961 0.703148 0.149143 Fe\n0.999376 0.703274 0.648492 Fe\n0.703579 0.295364 0.499569 Fe\n0.704636 0.296421 0.000431 Fe\n0.340840 0.340840 0.425242 Fe\n0.340622 0.340622 0.924190 Fe\n0.341390 0.849381 0.170633 Fe\n0.340836 0.849621 0.671171 Fe\n0.849381 0.341390 0.170633 Fe\n0.849621 0.340836 0.671171 Fe\n0.659160 0.659160 0.074758 Fe\n0.659378 0.659378 0.575810 Fe\n0.658610 0.150619 0.329367 Fe\n0.659164 0.150379 0.828829 Fe\n0.150619 0.658610 0.329367 Fe\n0.150379 0.659164 0.828829 Fe\n0.903470 0.903470 0.452346 Fe\n0.904936 0.904936 0.952295 Fe\n0.096530 0.096530 0.047654 Fe\n0.095064 0.095064 0.547705 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Si\n0.000931 0.501205 0.999556 Si\n0.999069 0.498795 0.500444 Si\n0.498795 0.999069 0.500444 Si\n0.501205 0.000931 0.999556 Si\n",
"nsites": 38,
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"elements": [
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],
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"density": 7.967541650353579,
"density_atomic": 0.0761094163492422,
"volume": 499.28119045914025,
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"formula_full": "Tb4 Fe29 Si5",
"formula_reduced": "Tb4Fe29Si5",
"formula_anonymous": "A4B5C29",
"energy": -299.19263112,
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"updated_at": "2021-11-28T01:36:49.421000Z",
"spacegroup": 12
},
{
"id": "mp-1342174",
"created_at": "2022-09-04T14:45:09.214737Z",
"structure_string": "Mg2 Cr4 O14\n1.0\n6.588037 0.000000 0.000000\n0.000000 6.400147 0.000000\n0.000000 2.530656 7.290402\nMg Cr O\n2 4 14\ndirect\n0.121402 0.110128 0.348581 Mg\n0.621402 0.889872 0.651419 Mg\n0.139557 0.897485 0.790451 Cr\n0.639557 0.102515 0.209549 Cr\n0.681264 0.349337 0.782193 Cr\n0.181264 0.650663 0.217807 Cr\n0.369526 0.590187 0.354122 O\n0.869526 0.409813 0.645878 O\n0.769990 0.057854 0.408864 O\n0.269990 0.942146 0.591136 O\n0.030988 0.431542 0.265657 O\n0.530988 0.568458 0.734343 O\n0.408298 0.185970 0.234230 O\n0.908298 0.814030 0.765770 O\n0.066390 0.873882 0.234340 O\n0.566390 0.126118 0.765660 O\n0.262944 0.713095 0.982886 O\n0.762944 0.286905 0.017114 O\n0.124584 0.125826 0.830801 O\n0.624584 0.874174 0.169199 O\n",
"nsites": 20,
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"density": 2.5961080124448612,
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"volume": 307.3954643009974,
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"formula_full": "Mg2 Cr4 O14",
"formula_reduced": "MgCr2O7",
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{
"id": "mp-1210598",
"created_at": "2022-09-04T14:45:10.903788Z",
"structure_string": "Mn4 Te2 O12\n1.0\n4.808211 0.000149 0.000003\n0.000149 4.808214 0.000007\n0.000005 0.000013 8.969908\nMn Te O\n4 2 12\ndirect\n0.000010 0.000004 0.665152 Mn\n0.499991 0.499994 0.834755 Mn\n0.999979 0.000012 0.334906 Mn\n0.499984 0.500004 0.165119 Mn\n0.000003 0.999998 0.999913 Te\n0.500003 0.500002 0.500091 Te\n0.300507 0.300505 0.999780 O\n0.699500 0.699491 0.999780 O\n0.199494 0.800510 0.500236 O\n0.800511 0.199488 0.500237 O\n0.315671 0.315666 0.335224 O\n0.684395 0.684393 0.664907 O\n0.684335 0.684332 0.335221 O\n0.184372 0.815632 0.835092 O\n0.184339 0.815661 0.164795 O\n0.315606 0.315604 0.664906 O\n0.815664 0.184339 0.164793 O\n0.815636 0.184366 0.835093 O\n",
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"formula_full": "Mn4 Te2 O12",
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{
"id": "mp-23980",
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"structure_string": "Cs3 H1 Se2 O8\n1.0\n3.256237 5.544271 0.000000\n-3.256237 5.544271 0.000000\n0.000000 3.226413 8.058819\nCs H Se O\n3 1 2 8\ndirect\n0.802028 0.802028 0.609949 Cs\n0.197972 0.197972 0.390051 Cs\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.000000 H\n0.571074 0.571074 0.234099 Se\n0.428926 0.428926 0.765901 Se\n0.712923 0.712923 0.257606 O\n0.287077 0.287077 0.742394 O\n0.603011 0.603011 0.022142 O\n0.396989 0.396989 0.977858 O\n0.272816 0.697391 0.309346 O\n0.302609 0.727184 0.690654 O\n0.727184 0.302609 0.690654 O\n0.697391 0.272816 0.309346 O\n",
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"formula_full": "Cs3 H1 Se2 O8",
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{
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"created_at": "2022-09-04T14:45:12.255125Z",
"structure_string": "Pr1 Eu1 Dy1 Si1 O6\n1.0\n-0.000000 -3.996839 -3.996839\n3.996839 -0.000000 -3.996839\n3.996839 -3.996839 -0.000000\nPr Eu Dy Si O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Si\n0.725705 0.274295 0.274295 O\n0.274295 0.725705 0.725705 O\n0.725705 0.274295 0.725705 O\n0.274295 0.725705 0.274295 O\n0.725705 0.725705 0.274295 O\n0.274295 0.274295 0.725705 O\n",
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},
{
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"created_at": "2022-09-04T14:45:09.111693Z",
"structure_string": "Ba2 Tl2 Zn2 Cr3 O10\n1.0\n3.890089 0.000000 0.000000\n0.024789 3.901805 0.000000\n0.359858 0.040380 19.394031\nBa Tl Zn Cr O\n2 2 2 3 10\ndirect\n0.206660 0.807561 0.702828 Ba\n0.845481 0.151854 0.299883 Ba\n0.742781 0.253449 0.559237 Tl\n0.271816 0.719446 0.444452 Tl\n0.876057 0.139185 0.114772 Zn\n0.186856 0.803960 0.886713 Zn\n0.369551 0.647603 0.180939 Cr\n0.702380 0.308470 0.819704 Cr\n0.375039 0.280404 0.998931 Cr\n0.871846 0.652643 0.161714 O\n0.355485 0.644547 0.279664 O\n0.371869 0.148360 0.158462 O\n0.783390 0.329238 0.433185 O\n0.358948 0.776043 0.981241 O\n0.711828 0.808648 0.837695 O\n0.702452 0.311735 0.720682 O\n0.201470 0.305691 0.842857 O\n0.215800 0.655809 0.568991 O\n0.868252 0.265482 0.017089 O\n",
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"formula_full": "Ba2 Tl2 Zn2 Cr3 O10",
"formula_reduced": "Ba2Tl2Zn2Cr3O10",
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{
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"density_atomic": 0.06309771554895748,
"volume": 221.87808034250318,
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"formula_full": "Ni4 Rh2 S8",
"formula_reduced": "Ni2RhS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "mp-1096682",
"created_at": "2022-09-04T14:45:09.116652Z",
"structure_string": "V1 Zn1 Fe2\n1.0\n-4.497952 4.840844 7.156109\n4.497952 -4.840844 7.156109\n4.497952 4.840844 -7.156109\nV Zn Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Zn\n0.000000 0.220267 0.220267 Fe\n0.000000 0.779733 0.779733 Fe\n",
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],
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"density": 0.6075586938405791,
"density_atomic": 0.006417814336548319,
"volume": 623.2651476407952,
"volume_molar": 93.83476124737628,
"formula_full": "V1 Zn1 Fe2",
"formula_reduced": "VZnFe2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:50.268000Z",
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]
}