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{
"id": "mp-1208670",
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"structure_string": "Sr4 La4 Cu4 Se12\n1.0\n0.000000 -4.188788 0.000000\n-8.618061 0.000000 0.000000\n0.000000 0.000000 -16.935518\nSr La Cu Se\n4 4 4 12\ndirect\n0.750000 0.738499 0.965153 Sr\n0.250000 0.261501 0.034847 Sr\n0.250000 0.761501 0.465153 Sr\n0.750000 0.238499 0.534847 Sr\n0.750000 0.906494 0.213402 La\n0.250000 0.093506 0.786598 La\n0.250000 0.593506 0.713402 La\n0.750000 0.406494 0.286598 La\n0.750000 0.877516 0.634713 Cu\n0.250000 0.122484 0.365287 Cu\n0.250000 0.622484 0.134713 Cu\n0.750000 0.377516 0.865287 Cu\n0.750000 0.820557 0.779270 Se\n0.250000 0.179443 0.220730 Se\n0.250000 0.679443 0.279270 Se\n0.750000 0.320557 0.720730 Se\n0.750000 0.986319 0.392966 Se\n0.250000 0.013681 0.607034 Se\n0.250000 0.513681 0.892966 Se\n0.750000 0.486319 0.107034 Se\n0.750000 0.614299 0.578597 Se\n0.250000 0.385701 0.421403 Se\n0.250000 0.885701 0.078597 Se\n0.750000 0.114299 0.921403 Se\n",
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{
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"structure_string": "Dy22 In12 Si8\n1.0\n-5.749137 5.749137 8.092250\n5.749137 -5.749137 8.092250\n5.749137 5.749137 -8.092250\nDy In Si\n22 12 8\ndirect\n0.684225 0.934142 0.249917 Dy\n0.684225 0.434308 0.750083 Dy\n0.934142 0.684225 0.249917 Dy\n0.434308 0.684225 0.750083 Dy\n0.315775 0.065858 0.750083 Dy\n0.315775 0.565692 0.249917 Dy\n0.065858 0.315775 0.750083 Dy\n0.565692 0.315775 0.249917 Dy\n0.898792 0.246399 0.347607 Dy\n0.898792 0.551184 0.652393 Dy\n0.246399 0.898792 0.347607 Dy\n0.551184 0.898792 0.652393 Dy\n0.101208 0.753601 0.652393 Dy\n0.101208 0.448816 0.347607 Dy\n0.753601 0.101208 0.652393 Dy\n0.448816 0.101208 0.347607 Dy\n0.332363 0.332363 0.664725 Dy\n0.667637 0.667637 0.335275 Dy\n0.332363 0.667637 0.000000 Dy\n0.667637 0.332363 0.000000 Dy\n0.831360 0.831360 0.000000 Dy\n0.168640 0.168640 0.000000 Dy\n0.034499 0.034499 0.411224 In\n0.623276 0.623276 0.588776 In\n0.034499 0.623276 0.000000 In\n0.623276 0.034499 0.000000 In\n0.965501 0.965501 0.588776 In\n0.376724 0.376724 0.411224 In\n0.965501 0.376724 0.000000 In\n0.376724 0.965501 0.000000 In\n0.129185 0.129185 0.258371 In\n0.870815 0.870815 0.741629 In\n0.129185 0.870815 0.000000 In\n0.870815 0.129185 0.000000 In\n0.153105 0.500000 0.653105 Si\n0.846895 0.500000 0.346895 Si\n0.500000 0.846895 0.346895 Si\n0.500000 0.153105 0.653105 Si\n0.615534 0.615534 0.000000 Si\n0.384466 0.384466 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n",
"nsites": 42,
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"elements": [
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"formula_full": "Dy22 In12 Si8",
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"updated_at": "2021-11-28T01:37:56.663000Z",
"spacegroup": 139
},
{
"id": "mp-1103996",
"created_at": "2022-09-04T14:43:22.704737Z",
"structure_string": "K2 Mo6 S6\n1.0\n4.795773 -8.306523 0.000000\n4.795773 8.306523 0.000000\n0.000000 0.000000 4.476216\nK Mo S\n2 6 6\ndirect\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.977454 0.828748 0.750000 Mo\n0.851293 0.022546 0.750000 Mo\n0.171252 0.148707 0.750000 Mo\n0.022546 0.171252 0.250000 Mo\n0.148707 0.977454 0.250000 Mo\n0.828748 0.851293 0.250000 Mo\n0.277361 0.958816 0.750000 S\n0.681455 0.722639 0.750000 S\n0.041184 0.318545 0.750000 S\n0.722639 0.041184 0.250000 S\n0.318545 0.277361 0.250000 S\n0.958816 0.681455 0.250000 S\n",
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"elements": [
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"density": 3.9401871378514626,
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"volume": 356.63086024445175,
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"formula_full": "K2 Mo6 S6",
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},
{
"id": "mp-1001604",
"created_at": "2022-09-04T14:41:10.100776Z",
"structure_string": "Lu1 Tl1 S2\n1.0\n7.613344 -1.976800 0.000000\n7.613344 1.976800 0.000000\n7.100069 0.000000 3.385228\nLu Tl S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Tl\n0.731095 0.731095 0.731095 S\n0.268905 0.268905 0.268905 S\n",
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"elements": [
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"formula_full": "Lu1 Tl1 S2",
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"formula_anonymous": "ABC2",
"energy": -22.07125746,
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"updated_at": "2021-11-28T01:35:10.092000Z",
"spacegroup": 166
},
{
"id": "mp-1217345",
"created_at": "2022-09-04T14:43:50.196057Z",
"structure_string": "Th1 Zr3\n1.0\n3.283852 0.000000 0.000000\n0.000000 3.283852 0.000000\n0.000000 0.000000 9.449069\nTh Zr\n1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.735443 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.264557 Zr\n",
"nsites": 4,
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"elements": [
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"density": 8.241277137884918,
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"volume": 101.89577379242799,
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"formula_full": "Th1 Zr3",
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"energy": -32.75665824,
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"spacegroup": 123
},
{
"id": "mp-1207987",
"created_at": "2022-09-04T14:44:30.686422Z",
"structure_string": "Tm10 Bi2 Pd4\n1.0\n-3.837708 3.837708 6.918515\n3.837708 -3.837708 6.918515\n3.837708 3.837708 -6.918515\nTm Bi Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.794295 0.294295 0.809992 Tm\n0.205705 0.705705 0.190008 Tm\n0.484303 0.984303 0.190008 Tm\n0.294295 0.484303 0.500000 Tm\n0.015697 0.205705 0.500000 Tm\n0.515697 0.015697 0.809992 Tm\n0.705705 0.515697 0.500000 Tm\n0.984303 0.794295 0.500000 Tm\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.139079 0.639079 0.778159 Pd\n0.860921 0.360921 0.221841 Pd\n0.639079 0.860921 0.500000 Pd\n0.360921 0.139079 0.500000 Pd\n",
"nsites": 16,
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"elements": [
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"Bi",
"Pd"
],
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"density": 10.319641783150137,
"density_atomic": 0.039255747321395,
"volume": 407.58363021354955,
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"formula_full": "Tm10 Bi2 Pd4",
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"energy": -84.56641022,
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{
"id": "mp-1192664",
"created_at": "2022-09-04T14:39:58.696000Z",
"structure_string": "Ce6 Mg23 As1\n1.0\n0.000000 7.256585 7.256585\n7.256585 0.000000 7.256585\n7.256585 7.256585 0.000000\nCe Mg As\n6 23 1\ndirect\n0.794927 0.794927 0.205073 Ce\n0.205073 0.794927 0.205073 Ce\n0.794927 0.205073 0.205073 Ce\n0.205073 0.205073 0.794927 Ce\n0.794927 0.205073 0.794927 Ce\n0.205073 0.794927 0.794927 Ce\n0.827412 0.827412 0.517765 Mg\n0.827412 0.517765 0.827412 Mg\n0.517765 0.827412 0.827412 Mg\n0.827412 0.827412 0.827412 Mg\n0.172588 0.172588 0.482235 Mg\n0.172588 0.482235 0.172588 Mg\n0.482235 0.172588 0.172588 Mg\n0.172588 0.172588 0.172588 Mg\n0.619697 0.619697 0.140910 Mg\n0.619697 0.140910 0.619697 Mg\n0.140910 0.619697 0.619697 Mg\n0.619697 0.619697 0.619697 Mg\n0.380303 0.380303 0.859090 Mg\n0.380303 0.859090 0.380303 Mg\n0.859090 0.380303 0.380303 Mg\n0.380303 0.380303 0.380303 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 As\n",
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"formula_full": "Ce6 Mg23 As1",
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{
"id": "mp-572601",
"created_at": "2022-09-04T14:43:14.901478Z",
"structure_string": "Sb4 P4 C12 S12 N12 Cl12 O4\n1.0\n-7.256627 7.256627 7.256627\n7.256627 -7.256627 7.256627\n7.256627 7.256627 -7.256627\nSb P C S N Cl O\n4 4 12 12 12 12 4\ndirect\n0.214170 0.000000 0.000000 Sb\n0.000000 0.000000 0.214170 Sb\n0.785830 0.785830 0.785830 Sb\n0.000000 0.214170 0.000000 Sb\n0.653565 0.000000 0.000000 P\n0.000000 0.653565 0.000000 P\n0.346435 0.346435 0.346435 P\n0.000000 0.000000 0.653565 P\n0.489994 0.000000 0.781542 C\n0.510006 0.510006 0.291548 C\n0.510006 0.291548 0.510006 C\n0.781542 0.489994 0.000000 C\n0.000000 0.489994 0.781542 C\n0.000000 0.781542 0.489994 C\n0.781542 0.000000 0.489994 C\n0.489994 0.781542 0.000000 C\n0.218458 0.708452 0.218458 C\n0.291548 0.510006 0.510006 C\n0.708452 0.218458 0.218458 C\n0.218458 0.218458 0.708452 C\n0.000000 0.400814 0.661107 S\n0.260293 0.599186 0.599186 S\n0.599186 0.260293 0.599186 S\n0.338893 0.338893 0.739707 S\n0.661107 0.400814 0.000000 S\n0.400814 0.000000 0.661107 S\n0.739707 0.338893 0.338893 S\n0.661107 0.000000 0.400814 S\n0.400814 0.661107 0.000000 S\n0.000000 0.661107 0.400814 S\n0.599186 0.599186 0.260293 S\n0.338893 0.739707 0.338893 S\n0.559820 0.874981 0.000000 N\n0.559820 0.000000 0.874981 N\n0.440180 0.440180 0.315160 N\n0.315160 0.440180 0.440180 N\n0.874981 0.559820 0.000000 N\n0.000000 0.559820 0.874981 N\n0.684840 0.125019 0.125019 N\n0.440180 0.315160 0.440180 N\n0.125019 0.684840 0.125019 N\n0.874981 0.000000 0.559820 N\n0.125019 0.125019 0.684840 N\n0.000000 0.874981 0.559820 N\n0.827915 0.198603 0.827915 Cl\n0.000000 0.172085 0.370687 Cl\n0.198603 0.827915 0.827915 Cl\n0.172085 0.000000 0.370687 Cl\n0.629313 0.801397 0.629313 Cl\n0.370687 0.000000 0.172085 Cl\n0.629313 0.629313 0.801397 Cl\n0.801397 0.629313 0.629313 Cl\n0.370687 0.172085 0.000000 Cl\n0.000000 0.370687 0.172085 Cl\n0.172085 0.370687 0.000000 Cl\n0.827915 0.827915 0.198603 Cl\n0.000000 0.000000 0.771977 O\n0.000000 0.771977 0.000000 O\n0.228023 0.228023 0.228023 O\n0.771977 0.000000 0.000000 O\n",
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"elements": [
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{
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"structure_string": "K4 Sm4 P8 S28\n1.0\n12.524355 0.000000 0.000000\n0.000000 9.088725 0.000000\n0.000000 0.053210 9.847204\nK Sm P S\n4 4 8 28\ndirect\n0.807579 0.131400 0.393890 K\n0.692421 0.631400 0.393890 K\n0.307579 0.368600 0.606110 K\n0.192421 0.868600 0.606110 K\n0.357696 0.606827 0.142049 Sm\n0.857696 0.893173 0.857951 Sm\n0.642304 0.393173 0.857951 Sm\n0.142304 0.106827 0.142049 Sm\n0.396137 0.977413 0.274437 P\n0.035521 0.196648 0.816823 P\n0.603863 0.022587 0.725563 P\n0.535521 0.303352 0.183177 P\n0.103863 0.477413 0.274437 P\n0.464479 0.696648 0.816823 P\n0.896137 0.522587 0.725563 P\n0.964479 0.803352 0.183177 P\n0.556766 0.210706 0.633981 S\n0.557301 0.676819 0.985729 S\n0.525164 0.568041 0.668482 S\n0.828809 0.574745 0.908136 S\n0.691668 0.352210 0.146944 S\n0.049894 0.421009 0.752598 S\n0.171191 0.425255 0.091864 S\n0.328809 0.925255 0.091864 S\n0.790653 0.389264 0.630450 S\n0.443234 0.789294 0.366019 S\n0.290653 0.110736 0.369550 S\n0.209347 0.610736 0.369550 S\n0.056766 0.289294 0.366019 S\n0.474836 0.431959 0.331518 S\n0.943234 0.710706 0.633981 S\n0.549894 0.078991 0.247402 S\n0.442699 0.323181 0.014271 S\n0.709347 0.889264 0.630450 S\n0.025164 0.931959 0.331518 S\n0.450106 0.921009 0.752598 S\n0.191668 0.147790 0.853056 S\n0.942699 0.176819 0.985729 S\n0.808332 0.852210 0.146944 S\n0.057301 0.823181 0.014271 S\n0.950106 0.578991 0.247402 S\n0.671191 0.074745 0.908136 S\n0.308332 0.647790 0.853056 S\n0.974836 0.068041 0.668482 S\n",
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