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{
"id": "mp-1224155",
"created_at": "2022-09-04T14:40:38.638419Z",
"structure_string": "In3 Sn1 Au12\n1.0\n4.901780 0.000000 0.000000\n0.000000 5.360300 0.000000\n0.000000 0.000000 11.743179\nIn Sn Au\n3 1 12\ndirect\n0.500000 0.667535 0.500000 In\n0.000000 0.333624 0.749279 In\n0.000000 0.333624 0.250721 In\n0.500000 0.665803 0.000000 Sn\n0.000000 0.326718 0.000000 Au\n0.000000 0.333183 0.500000 Au\n0.500000 0.667569 0.747487 Au\n0.500000 0.667569 0.252513 Au\n0.500000 0.166412 0.625565 Au\n0.500000 0.165650 0.127501 Au\n0.500000 0.165650 0.872499 Au\n0.500000 0.166412 0.374435 Au\n0.000000 0.835028 0.623582 Au\n0.000000 0.835098 0.125382 Au\n0.000000 0.835098 0.874618 Au\n0.000000 0.835028 0.376418 Au\n",
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{
"id": "mp-1246173",
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"structure_string": "Nb8 Pb12 N16\n1.0\n6.727957 0.000000 0.000000\n0.000000 11.627288 0.000000\n0.000000 0.000000 9.692817\nNb Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.766404 Nb\n0.750000 0.000000 0.733596 Nb\n0.250000 0.500000 0.233596 Nb\n0.250000 0.000000 0.266404 Nb\n0.805819 0.250000 0.750000 Nb\n0.694181 0.750000 0.750000 Nb\n0.194181 0.750000 0.250000 Nb\n0.305819 0.250000 0.250000 Nb\n0.757802 0.142936 0.420244 Pb\n0.742198 0.857064 0.420244 Pb\n0.757802 0.357064 0.079756 Pb\n0.742198 0.642936 0.079756 Pb\n0.242198 0.857064 0.579756 Pb\n0.257802 0.142936 0.579756 Pb\n0.242198 0.642936 0.920244 Pb\n0.257802 0.357064 0.920244 Pb\n0.750000 0.500000 0.432323 Pb\n0.750000 0.000000 0.067677 Pb\n0.250000 0.500000 0.567677 Pb\n0.250000 0.000000 0.932323 Pb\n0.902388 0.400190 0.640888 N\n0.597612 0.599810 0.640888 N\n0.902388 0.099810 0.859112 N\n0.597612 0.900190 0.859112 N\n0.097612 0.599810 0.359112 N\n0.402388 0.400190 0.359112 N\n0.097612 0.900190 0.140888 N\n0.402388 0.099810 0.140888 N\n0.618629 0.354187 0.838026 N\n0.881371 0.645813 0.838026 N\n0.618629 0.145813 0.661974 N\n0.881371 0.854187 0.661974 N\n0.381371 0.645813 0.161974 N\n0.118629 0.354187 0.161974 N\n0.381371 0.854187 0.338026 N\n0.118629 0.145813 0.338026 N\n",
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"formula_full": "Nb8 Pb12 N16",
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"spacegroup": 52
},
{
"id": "mp-1104431",
"created_at": "2022-09-04T14:40:38.542077Z",
"structure_string": "Sm1 Mo6 Se8\n1.0\n4.851964 -4.771829 0.000000\n4.851964 4.771829 0.000000\n0.158945 0.000000 6.803429\nSm Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.764714 0.577166 0.440262 Mo\n0.440262 0.764714 0.577166 Mo\n0.577166 0.440262 0.764714 Mo\n0.235286 0.422834 0.559738 Mo\n0.559738 0.235286 0.422834 Mo\n0.422834 0.559738 0.235286 Mo\n0.760761 0.760761 0.760761 Se\n0.239239 0.239239 0.239239 Se\n0.244909 0.626040 0.877199 Se\n0.877199 0.244909 0.626040 Se\n0.626040 0.877199 0.244909 Se\n0.755091 0.373960 0.122801 Se\n0.122801 0.755091 0.373960 Se\n0.373960 0.122801 0.755091 Se\n",
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"formula_full": "Sm1 Mo6 Se8",
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"energy": -112.19695965,
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},
{
"id": "mp-972422",
"created_at": "2022-09-04T14:40:38.588221Z",
"structure_string": "U3 Ge1\n1.0\n4.296704 0.000000 0.000000\n0.000000 4.296704 0.000000\n0.000000 0.000000 4.296704\nU Ge\n3 1\ndirect\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 Ge\n",
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"volume": 79.32431098483993,
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"formula_full": "U3 Ge1",
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"updated_at": "2021-11-28T01:35:04.381000Z",
"spacegroup": 221
},
{
"id": "mp-1219199",
"created_at": "2022-09-04T14:40:38.668025Z",
"structure_string": "Sm2 Ga5 Au3\n1.0\n4.345557 0.000000 0.000000\n0.000000 4.345557 0.000000\n0.000000 0.000000 11.042254\nSm Ga Au\n2 5 3\ndirect\n0.500000 0.000000 0.255192 Sm\n0.000000 0.500000 0.744808 Sm\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.870990 Ga\n0.000000 0.500000 0.129010 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.648868 Au\n0.000000 0.500000 0.351132 Au\n0.000000 0.000000 0.500000 Au\n",
"nsites": 10,
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],
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"density": 9.876529005132507,
"density_atomic": 0.04795692909897336,
"volume": 208.5204409015021,
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"formula_full": "Sm2 Ga5 Au3",
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"energy": -39.40740871,
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{
"id": "mp-28359",
"created_at": "2022-09-04T14:40:38.670589Z",
"structure_string": "Ba8 Fe12 F40\n1.0\n6.315835 0.000000 0.000000\n0.000000 8.091368 0.000000\n0.000000 6.892454 17.570092\nBa Fe F\n8 12 40\ndirect\n0.994525 0.188514 0.215040 Ba\n0.494525 0.811486 0.284960 Ba\n0.005475 0.811486 0.784960 Ba\n0.505475 0.188514 0.715040 Ba\n0.013640 0.782512 0.113312 Ba\n0.513640 0.217488 0.386688 Ba\n0.986360 0.217488 0.886688 Ba\n0.486360 0.782512 0.613312 Ba\n0.756242 0.506611 0.999203 Fe\n0.256242 0.493389 0.500797 Fe\n0.243758 0.493389 0.000797 Fe\n0.743758 0.506611 0.499203 Fe\n0.004085 0.514839 0.321856 Fe\n0.504085 0.485161 0.178144 Fe\n0.995915 0.485161 0.678144 Fe\n0.495915 0.514839 0.821856 Fe\n0.003689 0.957856 0.422660 Fe\n0.503689 0.042144 0.077340 Fe\n0.996311 0.042144 0.577340 Fe\n0.496311 0.957856 0.922660 Fe\n0.249979 0.445064 0.258545 F\n0.749979 0.554936 0.241455 F\n0.750021 0.554936 0.741455 F\n0.250021 0.445064 0.758545 F\n0.279220 0.013770 0.993197 F\n0.779220 0.986230 0.506803 F\n0.720780 0.986230 0.006803 F\n0.220780 0.013770 0.493197 F\n0.071567 0.769562 0.262335 F\n0.571567 0.230438 0.237665 F\n0.928433 0.230438 0.737665 F\n0.428433 0.769562 0.762335 F\n0.993148 0.310571 0.016569 F\n0.493148 0.689429 0.483431 F\n0.007016 0.682751 0.475967 F\n0.006852 0.689429 0.983431 F\n0.947007 0.247918 0.361998 F\n0.447007 0.752082 0.138002 F\n0.052993 0.752082 0.638002 F\n0.552993 0.247918 0.861998 F\n0.261571 0.467289 0.613001 F\n0.761571 0.532711 0.886999 F\n0.738429 0.532711 0.386999 F\n0.238429 0.467289 0.113001 F\n0.726699 0.489130 0.610393 F\n0.226699 0.510870 0.889607 F\n0.273301 0.510870 0.389607 F\n0.773301 0.489130 0.110393 F\n0.728364 0.956275 0.850152 F\n0.228364 0.043725 0.649848 F\n0.271636 0.043725 0.149848 F\n0.771636 0.956275 0.350152 F\n0.252395 0.006233 0.841273 F\n0.752395 0.993767 0.658727 F\n0.747605 0.993767 0.158727 F\n0.247605 0.006233 0.341273 F\n0.492984 0.682751 0.975967 F\n0.992984 0.317249 0.524033 F\n0.507016 0.317249 0.024033 F\n0.506852 0.310571 0.516569 F\n",
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"volume": 897.897504924319,
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"formula_full": "Ba8 Fe12 F40",
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"energy": -386.09282568,
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},
{
"id": "mp-1028158",
"created_at": "2022-09-04T14:40:38.702957Z",
"structure_string": "Ca1 Mg14 Zn1\n1.0\n6.429309 -0.000000 0.000000\n-3.214655 5.567945 0.000000\n0.000000 0.000000 10.417575\nCa Mg Zn\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.175933 0.837966 0.125000 Mg\n0.163540 0.831769 0.625000 Mg\n0.662034 0.324067 0.125000 Mg\n0.668231 0.336460 0.625000 Mg\n0.662034 0.837966 0.125000 Mg\n0.668231 0.831769 0.625000 Mg\n0.332790 0.167210 0.385796 Mg\n0.332790 0.167210 0.864204 Mg\n0.332790 0.665581 0.385796 Mg\n0.332790 0.665581 0.864204 Mg\n0.834419 0.167210 0.385796 Mg\n0.834419 0.167210 0.864204 Mg\n0.833333 0.666667 0.370749 Mg\n0.833333 0.666667 0.879251 Mg\n0.166667 0.333333 0.625000 Zn\n",
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"formula_full": "Ca1 Mg14 Zn1",
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{
"id": "mp-1420476",
"created_at": "2022-09-04T14:40:38.719844Z",
"structure_string": "U2 Br10\n1.0\n7.404878 0.000000 0.000000\n-3.549141 7.202390 0.000000\n-0.154118 -4.131763 10.028050\nU Br\n2 10\ndirect\n0.890050 0.995845 0.210839 U\n0.109950 0.004155 0.789161 U\n0.514095 0.763246 0.422281 Br\n0.485905 0.236754 0.577719 Br\n0.274344 0.217595 0.959002 Br\n0.725656 0.782405 0.040998 Br\n0.261889 0.777524 0.843371 Br\n0.738111 0.222476 0.156629 Br\n0.951681 0.232446 0.751560 Br\n0.048319 0.767554 0.248440 Br\n0.903113 0.773487 0.668270 Br\n0.096887 0.226513 0.331730 Br\n",
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{
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"structure_string": "V12 Cd4 O28\n1.0\n5.377135 0.000000 0.000000\n0.000000 10.462940 0.000000\n0.000000 0.000000 10.653752\nV Cd O\n12 4 28\ndirect\n0.783772 0.976432 0.813927 V\n0.283772 0.023568 0.686073 V\n0.716228 0.523568 0.313927 V\n0.216228 0.476432 0.186073 V\n0.216228 0.023568 0.186073 V\n0.716228 0.976432 0.313927 V\n0.283772 0.476432 0.686073 V\n0.783772 0.523568 0.813927 V\n0.292451 0.750000 0.785671 V\n0.792451 0.250000 0.714329 V\n0.207549 0.750000 0.285671 V\n0.707549 0.250000 0.214329 V\n0.812394 0.750000 0.578366 Cd\n0.312394 0.250000 0.921634 Cd\n0.687606 0.750000 0.078366 Cd\n0.187606 0.250000 0.421634 Cd\n0.524458 0.881694 0.719561 O\n0.024458 0.118306 0.780439 O\n0.975542 0.618306 0.219561 O\n0.475542 0.381694 0.280439 O\n0.475542 0.118306 0.280439 O\n0.975542 0.881694 0.219561 O\n0.024458 0.381694 0.780439 O\n0.524458 0.618306 0.719561 O\n0.048429 0.880784 0.722846 O\n0.548429 0.119216 0.777154 O\n0.451571 0.619216 0.222846 O\n0.951571 0.380784 0.277154 O\n0.951571 0.119216 0.277154 O\n0.451571 0.880784 0.222846 O\n0.548429 0.380784 0.777154 O\n0.048429 0.619216 0.722846 O\n0.769008 0.922983 0.960942 O\n0.269008 0.077017 0.539058 O\n0.730992 0.577017 0.460942 O\n0.230992 0.422983 0.039058 O\n0.230992 0.077017 0.039058 O\n0.730992 0.922983 0.460942 O\n0.269008 0.422983 0.539058 O\n0.769008 0.577017 0.960942 O\n0.310154 0.750000 0.940988 O\n0.810154 0.250000 0.559012 O\n0.189846 0.750000 0.440988 O\n0.689846 0.250000 0.059012 O\n",
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},
{
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"structure_string": "Mg8 Si6\n1.0\n6.312750 0.000000 0.000000\n-0.952608 7.019309 0.000000\n-1.978519 -3.548901 6.432033\nMg Si\n8 6\ndirect\n0.782984 0.382488 0.458832 Mg\n0.916525 0.154756 0.154044 Mg\n0.030708 0.582434 0.786305 Mg\n0.571043 0.907079 0.458061 Mg\n0.267048 0.190818 0.540993 Mg\n0.225933 0.682789 0.173647 Mg\n0.563685 0.602523 0.943612 Mg\n0.333017 0.152007 0.948669 Mg\n0.688637 0.805971 0.198366 Si\n0.629688 0.403536 0.738670 Si\n0.674362 0.020279 0.845203 Si\n0.337240 0.308763 0.193942 Si\n0.253957 0.589332 0.555067 Si\n0.975167 0.967076 0.754650 Si\n",
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