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{
"id": "mp-1205451",
"created_at": "2022-09-04T14:48:02.915856Z",
"structure_string": "K4 Os2 N2 Cl10\n1.0\n0.000000 0.000000 -10.240748\n-4.019724 -7.298338 0.000000\n-4.019724 7.298338 0.000000\nK Os N Cl\n4 2 2 10\ndirect\n0.385522 0.717097 0.282903 K\n0.885522 0.282903 0.717097 K\n0.888748 0.591099 0.408901 K\n0.388748 0.408901 0.591099 K\n0.528569 0.152263 0.847737 Os\n0.028569 0.847737 0.152263 Os\n0.182730 0.883840 0.116160 N\n0.682730 0.116160 0.883840 N\n0.448556 0.838847 0.734095 Cl\n0.448556 0.265905 0.161153 Cl\n0.948556 0.161153 0.265905 Cl\n0.948556 0.734095 0.838847 Cl\n0.067437 0.931777 0.470454 Cl\n0.067437 0.529546 0.068223 Cl\n0.567437 0.068223 0.529546 Cl\n0.567437 0.470454 0.931777 Cl\n0.296445 0.214755 0.785245 Cl\n0.796445 0.785245 0.214755 Cl\n",
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{
"id": "mp-1219452",
"created_at": "2022-09-04T14:48:02.964823Z",
"structure_string": "Sc2 Tl4 Mo30 S38\n1.0\n18.921435 0.000000 0.000000\n0.000000 9.482196 0.000000\n0.000000 4.665852 8.325687\nSc Tl Mo S\n2 4 30 38\ndirect\n0.250000 0.836843 0.187125 Sc\n0.750000 0.163157 0.812875 Sc\n0.372476 0.665791 0.669255 Tl\n0.872476 0.334209 0.330745 Tl\n0.627524 0.334209 0.330745 Tl\n0.127524 0.665791 0.669255 Tl\n0.441691 0.155590 0.015552 Mo\n0.439852 0.826213 0.158612 Mo\n0.440881 0.013253 0.829103 Mo\n0.941691 0.844410 0.984448 Mo\n0.939852 0.173787 0.841388 Mo\n0.940881 0.986747 0.170897 Mo\n0.558309 0.844410 0.984448 Mo\n0.560148 0.173787 0.841388 Mo\n0.559119 0.986747 0.170897 Mo\n0.058309 0.155590 0.015552 Mo\n0.060148 0.826213 0.158612 Mo\n0.059119 0.013253 0.829103 Mo\n0.369713 0.180141 0.317258 Mo\n0.369946 0.501151 0.181341 Mo\n0.368746 0.317174 0.502526 Mo\n0.869713 0.819859 0.682742 Mo\n0.869946 0.498849 0.818659 Mo\n0.868746 0.682826 0.497474 Mo\n0.630287 0.819859 0.682742 Mo\n0.630054 0.498849 0.818659 Mo\n0.631254 0.682826 0.497474 Mo\n0.130287 0.180141 0.317258 Mo\n0.130054 0.501151 0.181341 Mo\n0.131254 0.317174 0.502526 Mo\n0.250000 0.344529 0.161674 Mo\n0.250000 0.484628 0.349733 Mo\n0.250000 0.159020 0.492424 Mo\n0.750000 0.655471 0.838326 Mo\n0.750000 0.515372 0.650267 Mo\n0.750000 0.840980 0.507576 Mo\n0.448663 0.969619 0.311140 S\n0.447839 0.717277 0.970843 S\n0.449411 0.310797 0.718928 S\n0.948663 0.030381 0.688860 S\n0.947839 0.282723 0.029157 S\n0.949411 0.689203 0.281072 S\n0.551337 0.030381 0.688860 S\n0.552161 0.282723 0.029157 S\n0.550589 0.689203 0.281072 S\n0.051337 0.969619 0.311140 S\n0.052161 0.717277 0.970843 S\n0.050589 0.310797 0.718928 S\n0.360284 0.020794 0.613349 S\n0.359961 0.364441 0.020286 S\n0.359143 0.618301 0.366521 S\n0.860284 0.979206 0.386651 S\n0.859961 0.635559 0.979714 S\n0.859143 0.381699 0.633479 S\n0.639716 0.979206 0.386651 S\n0.640039 0.635559 0.979714 S\n0.640857 0.381699 0.633479 S\n0.139716 0.020794 0.613349 S\n0.140039 0.364441 0.020286 S\n0.140857 0.618301 0.366521 S\n0.342383 0.003665 0.996275 S\n0.842383 0.996335 0.003725 S\n0.657617 0.996335 0.003725 S\n0.157617 0.003665 0.996275 S\n0.532663 0.666372 0.666249 S\n0.032663 0.333628 0.333751 S\n0.467337 0.333628 0.333751 S\n0.967337 0.666372 0.666249 S\n0.250000 0.044587 0.304430 S\n0.250000 0.646596 0.050736 S\n0.250000 0.306410 0.643309 S\n0.750000 0.955413 0.695570 S\n0.750000 0.353404 0.949264 S\n0.750000 0.693590 0.356691 S\n",
"nsites": 74,
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"elements": [
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"S"
],
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"density": 5.562798171343094,
"density_atomic": 0.04953916038914763,
"volume": 1493.767746944111,
"volume_molar": 12.156323830872292,
"formula_full": "Sc2 Tl4 Mo30 S38",
"formula_reduced": "ScTl2Mo15S19",
"formula_anonymous": "AB2C15D19",
"energy": -578.32252225,
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"updated_at": "2021-11-28T01:38:19.811000Z",
"spacegroup": 11
},
{
"id": "mp-1073917",
"created_at": "2022-09-04T14:48:02.966221Z",
"structure_string": "Mg12 Si10\n1.0\n5.378741 0.000000 0.000000\n-0.478224 5.828657 0.000000\n-1.931870 -2.437010 13.651449\nMg Si\n12 10\ndirect\n0.864924 0.562684 0.082423 Mg\n0.847694 0.080360 0.468760 Mg\n0.609499 0.874261 0.711445 Mg\n0.757103 0.457896 0.333480 Mg\n0.549849 0.907391 0.257332 Mg\n0.779537 0.465138 0.844263 Mg\n0.410736 0.322559 0.605651 Mg\n0.352183 0.741699 0.483523 Mg\n0.079264 0.103242 0.154375 Mg\n0.796172 0.000258 0.944726 Mg\n0.295497 0.775048 0.992682 Mg\n0.318176 0.259601 0.935248 Mg\n0.047622 0.872422 0.309446 Si\n0.829843 0.585092 0.548300 Si\n0.102767 0.879868 0.805953 Si\n0.381190 0.500000 0.130836 Si\n0.337534 0.207881 0.399964 Si\n0.112733 0.924259 0.638257 Si\n0.917762 0.297761 0.665102 Si\n0.245430 0.512231 0.290694 Si\n0.582795 0.152901 0.109872 Si\n0.274702 0.517659 0.784190 Si\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.221304440525502,
"density_atomic": 0.05140374948397325,
"volume": 427.9843439603408,
"volume_molar": 11.715372556388308,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -71.62204816,
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"updated_at": "2021-11-28T01:38:24.917000Z",
"spacegroup": 1
},
{
"id": "mp-1080076",
"created_at": "2022-09-04T14:48:02.967998Z",
"structure_string": "Sr2 N1 O6\n1.0\n3.263838 -5.653133 0.000000\n3.263838 5.653133 0.000000\n0.000000 0.000000 3.660194\nSr N O\n2 1 6\ndirect\n0.666667 0.333333 0.000000 Sr\n0.333333 0.666667 0.000000 Sr\n0.000000 0.000000 0.000000 N\n0.194070 0.194070 0.000000 O\n0.805930 0.000000 0.000000 O\n0.000000 0.805930 0.000000 O\n0.537049 0.537049 0.500000 O\n0.462951 0.000000 0.500000 O\n0.000000 0.462951 0.500000 O\n",
"nsites": 9,
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"elements": [
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"chemical_system": "N-O-Sr",
"density": 3.506810894523679,
"density_atomic": 0.06663319095024241,
"volume": 135.06782238180142,
"volume_molar": 9.037749316998742,
"formula_full": "Sr2 N1 O6",
"formula_reduced": "Sr2NO6",
"formula_anonymous": "AB2C6",
"energy": -56.12546573,
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"updated_at": "2021-11-28T01:38:22.411000Z",
"spacegroup": 189
},
{
"id": "mp-1234506",
"created_at": "2022-09-04T14:48:02.992234Z",
"structure_string": "K8 Mg1 Mn4 O16\n1.0\n5.852446 -0.057810 -0.306424\n-0.086721 8.113141 -0.124138\n-4.796302 -0.101714 11.248212\nK Mg Mn O\n8 1 4 16\ndirect\n0.176838 0.755970 0.903890 K\n0.442513 0.549978 0.667154 K\n0.187942 0.803621 0.401059 K\n0.540938 0.011606 0.789372 K\n0.505295 0.999450 0.239927 K\n0.847657 0.198594 0.609480 K\n0.516748 0.498262 0.258919 K\n0.902639 0.207101 0.140473 K\n0.625578 0.461937 0.941455 Mg\n0.134443 0.260697 0.926113 Mn\n0.170845 0.266470 0.438446 Mn\n0.838225 0.740835 0.564630 Mn\n0.857084 0.732818 0.075412 Mn\n0.122445 0.082605 0.849658 O\n0.258786 0.417349 0.869084 O\n0.310162 0.231724 0.587446 O\n0.139573 0.809035 0.635681 O\n0.237780 0.459376 0.417279 O\n0.275378 0.132484 0.366963 O\n0.819123 0.300370 0.900142 O\n0.710883 0.694489 0.914466 O\n0.315845 0.246765 0.078510 O\n0.175824 0.752372 0.133471 O\n0.663855 0.846649 0.616662 O\n0.825824 0.542311 0.590040 O\n0.856474 0.239427 0.379881 O\n0.723823 0.768019 0.414515 O\n0.768783 0.542704 0.114373 O\n0.725779 0.896984 0.108834 O\n",
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"elements": [
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],
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"density": 2.585747745069009,
"density_atomic": 0.055556285920175655,
"volume": 521.9931375842467,
"volume_molar": 10.839710863056483,
"formula_full": "K8 Mg1 Mn4 O16",
"formula_reduced": "K8MgMn4O16",
"formula_anonymous": "AB4C8D16",
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"spacegroup": 1
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{
"id": "mp-980004",
"created_at": "2022-09-04T14:48:02.993445Z",
"structure_string": "Sm2 Ga4 Co2\n1.0\n2.063260 -8.896650 0.000000\n2.063260 8.896650 0.000000\n0.000000 0.000000 4.089138\nSm Ga Co\n2 4 2\ndirect\n0.142505 0.857495 0.000000 Sm\n0.857495 0.142505 0.000000 Sm\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.291949 0.708051 0.500000 Ga\n0.708051 0.291949 0.500000 Ga\n0.426682 0.573318 0.500000 Co\n0.573318 0.426682 0.500000 Co\n",
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"formula_full": "Sm2 Ga4 Co2",
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"spacegroup": 65
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{
"id": "mp-1036151",
"created_at": "2022-09-04T14:48:02.994751Z",
"structure_string": "Mg14 Mn1 V1 O16\n1.0\n8.578091 0.000000 0.000000\n0.000000 8.578091 0.000000\n0.000000 0.000000 4.295700\nMg Mn V O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.252126 0.000000 0.500000 Mg\n0.747874 0.000000 0.500000 Mg\n0.249230 0.500000 0.500000 Mg\n0.750770 0.500000 0.500000 Mg\n0.000000 0.252126 0.500000 Mg\n0.500000 0.249230 0.500000 Mg\n0.000000 0.747874 0.500000 Mg\n0.500000 0.750770 0.500000 Mg\n0.250558 0.250558 0.000000 Mg\n0.749442 0.250558 0.000000 Mg\n0.250558 0.749442 0.000000 Mg\n0.749442 0.749442 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 V\n0.000000 0.256778 0.000000 O\n0.500000 0.245978 0.000000 O\n0.000000 0.743222 0.000000 O\n0.500000 0.754022 0.000000 O\n0.249971 0.249971 0.500000 O\n0.750029 0.249971 0.500000 O\n0.249971 0.750029 0.500000 O\n0.750029 0.750029 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.256778 0.000000 0.000000 O\n0.743222 0.000000 0.000000 O\n0.245978 0.500000 0.000000 O\n0.754022 0.500000 0.000000 O\n",
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"formula_full": "Mg14 Mn1 V1 O16",
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"updated_at": "2021-11-28T01:38:22.462000Z",
"spacegroup": 123
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{
"id": "mp-554109",
"created_at": "2022-09-04T14:48:03.060813Z",
"structure_string": "Cu2 Se2 O8\n1.0\n2.788755 -4.062423 0.000000\n2.788755 4.062423 0.000000\n0.000000 0.000000 6.675328\nCu Se O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.651930 0.348070 0.250000 Se\n0.348070 0.651930 0.750000 Se\n0.761428 0.238572 0.462239 O\n0.238572 0.761428 0.537761 O\n0.223139 0.280797 0.750000 O\n0.776861 0.719203 0.250000 O\n0.761428 0.238572 0.037761 O\n0.238572 0.761428 0.962239 O\n0.719203 0.776861 0.750000 O\n0.280797 0.223139 0.250000 O\n",
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"formula_full": "Cu2 Se2 O8",
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{
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