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{
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{
"id": "mp-1183117",
"created_at": "2022-09-04T14:39:17.218042Z",
"structure_string": "Ac1 Ce1 Mg2\n1.0\n0.000000 4.035031 4.035031\n4.035031 0.000000 4.035031\n4.035031 4.035031 0.000000\nAc Ce Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
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{
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"structure_string": "Li2 Mg1 Zr2 H4 O4 F12\n1.0\n-6.908169 0.000000 0.000000\n1.928194 6.658494 0.000000\n-0.019979 -3.384237 -6.734674\nLi Mg Zr H O F\n2 1 2 4 4 12\ndirect\n0.927806 0.798118 0.675221 Li\n0.072194 0.201882 0.324779 Li\n0.500000 0.000000 0.000000 Mg\n0.001059 0.741381 0.249577 Zr\n0.998941 0.258619 0.750423 Zr\n0.751833 0.312480 0.138058 H\n0.248167 0.687520 0.861942 H\n0.535789 0.236973 0.202454 H\n0.464211 0.763027 0.797546 H\n0.618172 0.216583 0.128149 O\n0.381828 0.783417 0.871851 O\n0.602135 0.677972 0.669201 O\n0.397865 0.322028 0.330799 O\n0.964899 0.470715 0.188053 F\n0.035101 0.529285 0.811947 F\n0.708272 0.803033 0.167851 F\n0.291728 0.196967 0.832149 F\n0.957161 0.874902 0.917648 F\n0.042839 0.125098 0.082352 F\n0.300898 0.838650 0.196133 F\n0.699102 0.161350 0.803867 F\n0.822285 0.486506 0.485378 F\n0.177715 0.513494 0.514622 F\n0.062353 0.883195 0.445720 F\n0.937647 0.116805 0.554280 F\n",
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"elements": [
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"formula_full": "Li2 Mg1 Zr2 H4 O4 F12",
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"formula_anonymous": "AB2C2D4E4F12",
"energy": -83.64825203,
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"updated_at": "2021-11-28T01:34:36.182000Z",
"spacegroup": 2
},
{
"id": "mp-760024",
"created_at": "2022-09-04T14:39:17.231865Z",
"structure_string": "Na4 Ti20 O40\n1.0\n8.461252 0.000000 0.000000\n0.882579 9.479823 0.000000\n3.870286 1.080917 9.296867\nNa Ti O\n4 20 40\ndirect\n0.800122 0.800109 0.800426 Na\n0.599987 0.599868 0.600035 Na\n0.199878 0.199891 0.199574 Na\n0.400013 0.400132 0.399965 Na\n0.162261 0.958659 0.662336 Ti\n0.064626 0.666271 0.953746 Ti\n0.264215 0.865025 0.151406 Ti\n0.334669 0.737530 0.446150 Ti\n0.536368 0.936778 0.645760 Ti\n0.133711 0.536767 0.246469 Ti\n0.435516 0.642170 0.942836 Ti\n0.034551 0.241519 0.541703 Ti\n0.235568 0.442956 0.742702 Ti\n0.361432 0.156879 0.859134 Ti\n0.638568 0.843121 0.140866 Ti\n0.965449 0.758481 0.458297 Ti\n0.764432 0.557044 0.257298 Ti\n0.564484 0.357830 0.057164 Ti\n0.866289 0.463233 0.753531 Ti\n0.665331 0.262470 0.553850 Ti\n0.463632 0.063222 0.354240 Ti\n0.735785 0.134975 0.848594 Ti\n0.935374 0.333729 0.046254 Ti\n0.837739 0.041341 0.337664 Ti\n0.079274 0.816893 0.820672 O\n0.037497 0.920522 0.285845 O\n0.106828 0.837231 0.542669 O\n0.294784 0.564486 0.856542 O\n0.094215 0.363386 0.656891 O\n0.408726 0.878499 0.535052 O\n0.008908 0.478029 0.134091 O\n0.208978 0.677633 0.335027 O\n0.166661 0.282967 0.917527 O\n0.390425 0.921081 0.265992 O\n0.191594 0.719701 0.066877 O\n0.714464 0.977146 0.973700 O\n0.522941 0.779179 0.774020 O\n0.122326 0.378474 0.373760 O\n0.322478 0.579303 0.573798 O\n0.690497 0.962976 0.259467 O\n0.493130 0.762759 0.058353 O\n0.764972 0.879939 0.516288 O\n0.364481 0.479524 0.116386 O\n0.564814 0.679838 0.316599 O\n0.435186 0.320162 0.683401 O\n0.635519 0.520476 0.883614 O\n0.235028 0.120061 0.483712 O\n0.309503 0.037024 0.740533 O\n0.506870 0.237241 0.941647 O\n0.677522 0.420697 0.426202 O\n0.477059 0.220821 0.225980 O\n0.285536 0.022854 0.026300 O\n0.877674 0.621526 0.626240 O\n0.609575 0.078919 0.734008 O\n0.808406 0.280299 0.933123 O\n0.833339 0.717033 0.082473 O\n0.791022 0.322367 0.664973 O\n0.591274 0.121501 0.464948 O\n0.991092 0.521971 0.865909 O\n0.705216 0.435514 0.143458 O\n0.905785 0.636614 0.343109 O\n0.893172 0.162769 0.457331 O\n0.962503 0.079478 0.714155 O\n0.920726 0.183107 0.179328 O\n",
"nsites": 64,
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"elements": [
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"Ti",
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],
"chemical_system": "Na-O-Ti",
"density": 3.7616466332452623,
"density_atomic": 0.08582394975712698,
"volume": 745.7125916613423,
"volume_molar": 7.016853427326572,
"formula_full": "Na4 Ti20 O40",
"formula_reduced": "NaTi5O10",
"formula_anonymous": "AB5C10",
"energy": -576.2031647800001,
"energy_per_atom": -9.003174449687501,
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"updated_at": "2021-11-28T01:34:44.579000Z",
"spacegroup": 2
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{
"id": "mp-1187304",
"created_at": "2022-09-04T14:40:11.732614Z",
"structure_string": "Tb3 Eu1\n1.0\n5.071621 0.000000 0.000000\n0.000000 5.071621 0.000000\n0.000000 0.000000 5.071621\nTb Eu\n3 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Eu\n",
"nsites": 4,
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"elements": [
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"density": 8.00349814076877,
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"volume": 130.44888589937904,
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"formula_full": "Tb3 Eu1",
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"formula_anonymous": "AB3",
"energy": -23.81664494,
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"updated_at": "2021-11-28T01:34:49.722000Z",
"spacegroup": 221
},
{
"id": "mp-1022926",
"created_at": "2022-09-04T14:40:11.731469Z",
"structure_string": "Mg12 Mn2 Sb2\n1.0\n5.064161 0.000000 0.000000\n0.000000 6.309322 0.000000\n0.000000 0.000000 10.785424\nMg Mn Sb\n12 2 2\ndirect\n0.000000 0.243753 0.081612 Mg\n0.000000 0.756247 0.081612 Mg\n0.000000 0.500000 0.833674 Mg\n0.500000 0.244569 0.914547 Mg\n0.500000 0.755431 0.914547 Mg\n0.500000 0.500000 0.667756 Mg\n0.000000 0.743753 0.581612 Mg\n0.000000 0.256247 0.581612 Mg\n0.000000 0.000000 0.333674 Mg\n0.500000 0.744569 0.414547 Mg\n0.500000 0.255431 0.414547 Mg\n0.500000 0.000000 0.167756 Mg\n0.000000 0.500000 0.334648 Mn\n0.000000 0.000000 0.834648 Mn\n0.500000 0.500000 0.171604 Sb\n0.500000 0.000000 0.671604 Sb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Mn-Sb",
"density": 3.108273011612431,
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"volume": 344.60963808246237,
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"formula_full": "Mg12 Mn2 Sb2",
"formula_reduced": "Mg6MnSb",
"formula_anonymous": "ABC6",
"energy": -45.54237919,
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"updated_at": "2021-11-28T01:34:50.413000Z",
"spacegroup": 38
},
{
"id": "mp-1225154",
"created_at": "2022-09-04T14:39:17.226609Z",
"structure_string": "Fe3 Sn1\n1.0\n3.186942 0.000000 0.000000\n0.000000 3.186942 0.000000\n0.000000 0.000000 5.635828\nFe Sn\n3 1\ndirect\n0.500000 0.500000 0.214341 Fe\n0.500000 0.500000 0.785659 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Sn\n",
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"density": 8.303877944267631,
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"volume": 57.24084678376596,
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"formula_full": "Fe3 Sn1",
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"energy": -28.90754651,
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"spacegroup": 123
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{
"id": "mp-1225164",
"created_at": "2022-09-04T14:39:17.240938Z",
"structure_string": "Fe2 Cu2 Bi4 As4 O24\n1.0\n-0.357141 -6.224769 -0.795134\n-8.737701 -0.124357 -2.826886\n0.087107 -0.170655 -9.140068\nFe Cu Bi As O\n2 2 4 4 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.317610 0.099977 0.605897 Bi\n0.682390 0.900023 0.394103 Bi\n0.315582 0.598667 0.607093 Bi\n0.684418 0.401333 0.392907 Bi\n0.189495 0.153716 0.217512 As\n0.810505 0.846284 0.782488 As\n0.189531 0.653849 0.218106 As\n0.810469 0.346151 0.781894 As\n0.436088 0.050888 0.190266 O\n0.563912 0.949112 0.809734 O\n0.210565 0.329161 0.086752 O\n0.789435 0.670839 0.913248 O\n0.211217 0.829349 0.087442 O\n0.788783 0.170651 0.912558 O\n0.135245 0.176851 0.398229 O\n0.864755 0.823149 0.601771 O\n0.254613 0.604699 0.919824 O\n0.745387 0.395301 0.080176 O\n0.435994 0.550933 0.190446 O\n0.564006 0.449067 0.809554 O\n0.614509 0.628357 0.449637 O\n0.385491 0.371643 0.550363 O\n0.976510 0.059922 0.195926 O\n0.023490 0.940078 0.804074 O\n0.616162 0.128049 0.449092 O\n0.383838 0.871951 0.550908 O\n0.132999 0.675849 0.399101 O\n0.867001 0.324151 0.600899 O\n0.976997 0.560266 0.195489 O\n0.023003 0.439734 0.804511 O\n0.254605 0.104879 0.920439 O\n0.745395 0.895121 0.079561 O\n",
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{
"id": "mp-753123",
"created_at": "2022-09-04T14:39:17.249308Z",
"structure_string": "Li4 Cu2 F8\n1.0\n2.936513 -4.231986 0.000000\n2.936513 4.231986 0.000000\n0.000000 0.000000 5.871960\nLi Cu F\n4 2 8\ndirect\n0.502286 0.002286 0.250000 Li\n0.997714 0.497714 0.750000 Li\n0.002286 0.502286 0.250000 Li\n0.497714 0.997714 0.750000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.768014 0.231986 0.000000 F\n0.731986 0.268014 0.500000 F\n0.234049 0.234049 0.767015 F\n0.265951 0.265951 0.267015 F\n0.734049 0.734049 0.732985 F\n0.765951 0.765951 0.232985 F\n0.268014 0.731986 0.500000 F\n0.231986 0.768014 0.000000 F\n",
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"volume": 145.94500450763022,
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"formula_full": "Li4 Cu2 F8",
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{
"id": "mp-1227310",
"created_at": "2022-09-04T14:39:17.261255Z",
"structure_string": "Ce2 In3 Sn3\n1.0\n4.692906 0.000000 0.000000\n0.000000 4.768692 0.000000\n0.000000 0.000000 9.306546\nCe In Sn\n2 3 3\ndirect\n0.000000 0.000000 0.245720 Ce\n0.000000 0.000000 0.754280 Ce\n0.500000 0.500000 0.251663 In\n0.500000 0.500000 0.748337 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n",
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"formula_full": "Ce2 In3 Sn3",
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{
"id": "mp-1210297",
"created_at": "2022-09-04T14:39:17.933358Z",
"structure_string": "Pr46 Cd8 Pt14\n1.0\n5.087735 -8.812216 0.000000\n5.087735 8.812216 0.000000\n0.000000 0.000000 23.023349\nPr Cd Pt\n46 8 14\ndirect\n0.205254 0.410508 0.720893 Pr\n0.205254 0.794746 0.720893 Pr\n0.794746 0.589492 0.220893 Pr\n0.589492 0.794746 0.720893 Pr\n0.794746 0.205254 0.220893 Pr\n0.410508 0.205254 0.220893 Pr\n0.794446 0.588892 0.945319 Pr\n0.794446 0.205554 0.945319 Pr\n0.205554 0.411108 0.445319 Pr\n0.411108 0.205554 0.945319 Pr\n0.205554 0.794446 0.445319 Pr\n0.588892 0.794446 0.445319 Pr\n0.211155 0.422311 0.989548 Pr\n0.211155 0.788845 0.989548 Pr\n0.788845 0.577689 0.489548 Pr\n0.577689 0.788845 0.989548 Pr\n0.788845 0.211155 0.489548 Pr\n0.422311 0.211155 0.489548 Pr\n0.871440 0.742880 0.636328 Pr\n0.871440 0.128560 0.636328 Pr\n0.128560 0.257120 0.136328 Pr\n0.257120 0.128560 0.636328 Pr\n0.128560 0.871440 0.136328 Pr\n0.742880 0.871440 0.136328 Pr\n0.456615 0.913229 0.856222 Pr\n0.456615 0.543385 0.856222 Pr\n0.543385 0.086771 0.356222 Pr\n0.086771 0.543385 0.856222 Pr\n0.543385 0.456615 0.356222 Pr\n0.913229 0.456615 0.356222 Pr\n0.000000 0.000000 0.996153 Pr\n0.000000 0.000000 0.496153 Pr\n0.461227 0.922453 0.584893 Pr\n0.461227 0.538773 0.584893 Pr\n0.538773 0.077547 0.084893 Pr\n0.077547 0.538773 0.584893 Pr\n0.538773 0.461227 0.084893 Pr\n0.922453 0.461227 0.084893 Pr\n0.800988 0.601975 0.783931 Pr\n0.800988 0.199012 0.783931 Pr\n0.199012 0.398025 0.283931 Pr\n0.398025 0.199012 0.783931 Pr\n0.199012 0.800988 0.283931 Pr\n0.601975 0.800988 0.283931 Pr\n0.666667 0.333333 0.642779 Pr\n0.333333 0.666667 0.142779 Pr\n0.000000 0.000000 0.748972 Cd\n0.000000 0.000000 0.248972 Cd\n0.107237 0.214474 0.863247 Cd\n0.107237 0.892763 0.863247 Cd\n0.892763 0.785526 0.363247 Cd\n0.785526 0.892763 0.863247 Cd\n0.892763 0.107237 0.363247 Cd\n0.214474 0.107237 0.363247 Cd\n0.522702 0.045405 0.710799 Pt\n0.522702 0.477298 0.710799 Pt\n0.477298 0.954595 0.210799 Pt\n0.954595 0.477298 0.710799 Pt\n0.477298 0.522702 0.210799 Pt\n0.045405 0.522702 0.210799 Pt\n0.666667 0.333333 0.861430 Pt\n0.333333 0.666667 0.361430 Pt\n0.142736 0.285472 0.564616 Pt\n0.142736 0.857264 0.564616 Pt\n0.857264 0.714528 0.064616 Pt\n0.714528 0.857264 0.564616 Pt\n0.857264 0.142736 0.064616 Pt\n0.285472 0.142736 0.064616 Pt\n",
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"elements": [
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],
"chemical_system": "Cd-Pr-Pt",
"density": 8.133684493410987,
"density_atomic": 0.03293827141774205,
"volume": 2064.467777849815,
"volume_molar": 18.283111106905874,
"formula_full": "Pr46 Cd8 Pt14",
"formula_reduced": "Pr23Cd4Pt7",
"formula_anonymous": "A4B7C23",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -351.8512648,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.242000Z",
"spacegroup": 186
},
{
"id": "mp-866120",
"created_at": "2022-09-04T14:39:17.251668Z",
"structure_string": "Tm2 Tl1 Ag1\n1.0\n0.000000 3.680057 3.680057\n3.680057 0.000000 3.680057\n3.680057 3.680057 0.000000\nTm Tl Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Tl-Tm",
"density": 10.830510772191877,
"density_atomic": 0.040129741230125915,
"volume": 99.6766955725383,
"volume_molar": 15.006677280737362,
"formula_full": "Tm2 Tl1 Ag1",
"formula_reduced": "Tm2TlAg",
"formula_anonymous": "ABC2",
"energy": -15.49055176,
"energy_per_atom": -3.87263794,
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"formation_energy": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.725000Z",
"spacegroup": 225
},
{
"id": "mp-1026411",
"created_at": "2022-09-04T14:39:17.257670Z",
"structure_string": "Mg14 Sb1 C1\n1.0\n6.281796 0.000000 0.000000\n-3.140898 5.440194 0.000000\n0.000000 0.000000 9.976773\nMg Sb C\n14 1 1\ndirect\n0.158421 0.829210 0.125000 Mg\n0.169410 0.834705 0.625000 Mg\n0.670790 0.341579 0.125000 Mg\n0.665295 0.330590 0.625000 Mg\n0.670790 0.829210 0.125000 Mg\n0.665295 0.834705 0.625000 Mg\n0.329510 0.170490 0.354963 Mg\n0.329510 0.170490 0.895037 Mg\n0.329510 0.659020 0.354963 Mg\n0.329510 0.659020 0.895037 Mg\n0.840980 0.170490 0.354963 Mg\n0.840980 0.170490 0.895037 Mg\n0.833333 0.666667 0.374793 Mg\n0.833333 0.666667 0.875207 Mg\n0.166667 0.333333 0.625000 Sb\n0.166667 0.333333 0.125000 C\n",
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"elements": [
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],
"chemical_system": "C-Mg-Sb",
"density": 2.308747411501991,
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"volume": 340.948125198464,
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"formula_full": "Mg14 Sb1 C1",
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"updated_at": "2021-11-28T01:34:25.901000Z",
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]
}