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{
"id": "mp-1210266",
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"structure_string": "Nd4 B8 Ir8\n1.0\n-4.628785 -4.618748 0.000000\n-4.628785 4.618748 0.000000\n4.628785 0.000000 -7.032009\nNd B Ir\n4 8 8\ndirect\n0.625000 0.875000 0.750000 Nd\n0.125000 0.875000 0.750000 Nd\n0.125000 0.375000 0.250000 Nd\n0.125000 0.875000 0.250000 Nd\n0.392840 0.253450 0.784822 B\n0.391982 0.531373 0.784822 B\n0.746550 0.607160 0.215178 B\n0.857160 0.496550 0.715178 B\n0.468627 0.608018 0.215178 B\n0.858018 0.218627 0.715178 B\n0.503450 0.142840 0.284822 B\n0.781373 0.141982 0.284822 B\n0.181362 0.469247 0.937413 Ir\n0.756050 0.468166 0.937413 Ir\n0.530753 0.818638 0.062587 Ir\n0.068638 0.280753 0.562587 Ir\n0.531834 0.243950 0.062587 Ir\n0.493950 0.281834 0.562587 Ir\n0.719247 0.931362 0.437413 Ir\n0.718166 0.506050 0.437413 Ir\n",
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{
"id": "mp-1235222",
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"structure_string": "Sr2 Li1 La1 Ta1 O6\n1.0\n-4.357093 -4.550477 0.060650\n-4.296443 0.000000 -4.296443\n0.060650 -4.550477 -4.357093\nSr Li La Ta O\n2 1 1 1 6\ndirect\n0.815867 0.684133 0.815867 Sr\n0.184133 0.315867 0.184133 Sr\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Ta\n0.771583 0.764124 0.228417 O\n0.228417 0.235876 0.771583 O\n0.775635 0.224365 0.775635 O\n0.224365 0.775635 0.224365 O\n0.228417 0.764124 0.771583 O\n0.771583 0.235876 0.228417 O\n",
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"formula_full": "Sr2 Li1 La1 Ta1 O6",
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"energy": -84.13399448,
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"updated_at": "2021-11-28T01:39:53.765000Z",
"spacegroup": 71
},
{
"id": "mp-1217001",
"created_at": "2022-09-04T14:48:30.775681Z",
"structure_string": "U6 Ti2 S12\n1.0\n3.700454 0.000000 0.000000\n0.000000 10.324171 0.000000\n0.000000 0.000000 10.494713\nU Ti S\n6 2 12\ndirect\n0.000000 0.315986 0.257534 U\n0.000000 0.815986 0.742466 U\n0.000000 0.483842 0.925962 U\n0.000000 0.983842 0.074038 U\n0.500000 0.515543 0.562472 U\n0.500000 0.015543 0.437528 U\n0.500000 0.673697 0.218727 Ti\n0.500000 0.173697 0.781273 Ti\n0.000000 0.718792 0.055310 S\n0.000000 0.218792 0.944690 S\n0.500000 0.281029 0.447631 S\n0.500000 0.781029 0.552369 S\n0.500000 0.627957 0.805330 S\n0.500000 0.127957 0.194670 S\n0.000000 0.369055 0.692867 S\n0.000000 0.869055 0.307133 S\n0.000000 0.563019 0.367471 S\n0.000000 0.063019 0.632529 S\n0.500000 0.451082 0.116923 S\n0.500000 0.951082 0.883077 S\n",
"nsites": 20,
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"elements": [
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"chemical_system": "S-Ti-U",
"density": 7.905023261037817,
"density_atomic": 0.049882617037254794,
"volume": 400.9412734913851,
"volume_molar": 12.072623927293888,
"formula_full": "U6 Ti2 S12",
"formula_reduced": "U3TiS6",
"formula_anonymous": "AB3C6",
"energy": -166.06573429000002,
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"updated_at": "2021-11-28T01:39:53.816000Z",
"spacegroup": 26
},
{
"id": "mp-1246763",
"created_at": "2022-09-04T14:48:30.291908Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n11.189625 0.000000 0.000000\n0.000000 3.462119 0.000000\n0.000000 0.000000 13.031028\nNb Cr Ag S\n2 6 4 16\ndirect\n0.087678 0.250000 0.596012 Nb\n0.587678 0.250000 0.903988 Nb\n0.058191 0.250000 0.116924 Cr\n0.946563 0.750000 0.894403 Cr\n0.446563 0.750000 0.605597 Cr\n0.558191 0.250000 0.383076 Cr\n0.914148 0.750000 0.400352 Cr\n0.414148 0.750000 0.099648 Cr\n0.255188 0.250000 0.317989 Ag\n0.751288 0.750000 0.660199 Ag\n0.251288 0.750000 0.839801 Ag\n0.755188 0.250000 0.182011 Ag\n0.020767 0.750000 0.717814 S\n0.967056 0.250000 0.286259 S\n0.467056 0.250000 0.213741 S\n0.520767 0.750000 0.782186 S\n0.084545 0.250000 0.934258 S\n0.916686 0.750000 0.072353 S\n0.416686 0.750000 0.427647 S\n0.584545 0.250000 0.565742 S\n0.119776 0.750000 0.459978 S\n0.878154 0.250000 0.525046 S\n0.378154 0.250000 0.974954 S\n0.619776 0.750000 0.040022 S\n0.201427 0.750000 0.152638 S\n0.798534 0.250000 0.853778 S\n0.298534 0.250000 0.646222 S\n0.701427 0.750000 0.347362 S\n",
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"elements": [
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"Ag",
"S"
],
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"density": 4.744267299339395,
"density_atomic": 0.05546535919406016,
"volume": 504.81959202742433,
"volume_molar": 10.857480862839013,
"formula_full": "Nb2 Cr6 Ag4 S16",
"formula_reduced": "NbCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -177.97953611,
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"updated_at": "2021-11-28T01:39:53.822000Z",
"spacegroup": 26
},
{
"id": "mp-1095988",
"created_at": "2022-09-04T14:48:31.422714Z",
"structure_string": "Sr2 Ag1 Hg1\n1.0\n-6.638186 6.764533 9.372280\n6.638186 -6.764533 9.372280\n6.638186 6.764533 -9.372280\nSr Ag Hg\n2 1 1\ndirect\n0.765198 0.000000 0.765198 Sr\n0.234802 0.000000 0.234802 Sr\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"density": 0.47712380556366263,
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"volume": 1683.4200016392374,
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"formula_full": "Sr2 Ag1 Hg1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:39:53.825000Z",
"spacegroup": 71
},
{
"id": "mp-1228514",
"created_at": "2022-09-04T14:48:28.077532Z",
"structure_string": "Ba1 Mg2 V6 Cu8 O26\n1.0\n6.080111 0.000000 0.000000\n0.000000 8.409526 0.000000\n0.000000 1.543327 10.783377\nBa Mg V Cu O\n1 2 6 8 26\ndirect\n0.000000 0.486044 0.911503 Ba\n0.000000 0.190196 0.150914 Mg\n0.500000 0.803197 0.865767 Mg\n0.000000 0.530945 0.288327 V\n0.500000 0.468684 0.707679 V\n0.000000 0.871809 0.997676 V\n0.500000 0.137627 0.002082 V\n0.000000 0.821042 0.625543 V\n0.500000 0.181277 0.372717 V\n0.750493 0.105369 0.730125 Cu\n0.250335 0.893592 0.270739 Cu\n0.749665 0.893592 0.270739 Cu\n0.249507 0.105369 0.730125 Cu\n0.000000 0.398334 0.601203 Cu\n0.500000 0.601861 0.387723 Cu\n0.000000 0.143109 0.441188 Cu\n0.500000 0.856177 0.557733 Cu\n0.000000 0.156876 0.620497 O\n0.500000 0.841955 0.378459 O\n0.000000 0.616794 0.633281 O\n0.500000 0.380695 0.375798 O\n0.000000 0.382287 0.423090 O\n0.500000 0.614956 0.573653 O\n0.000000 0.907901 0.471418 O\n0.500000 0.091598 0.526876 O\n0.000000 0.035176 0.887929 O\n0.500000 0.971889 0.109147 O\n0.000000 0.938889 0.159265 O\n0.500000 0.059990 0.842915 O\n0.771780 0.661290 0.281403 O\n0.264484 0.341746 0.723787 O\n0.735516 0.341746 0.723787 O\n0.228220 0.661290 0.281403 O\n0.776393 0.755846 0.970387 O\n0.260775 0.241715 0.023586 O\n0.739225 0.241715 0.023586 O\n0.223607 0.755846 0.970387 O\n0.000000 0.428807 0.163876 O\n0.500000 0.570852 0.831877 O\n0.752555 0.123560 0.299840 O\n0.250434 0.875899 0.699663 O\n0.749566 0.875899 0.699663 O\n0.247445 0.123560 0.299840 O\n",
"nsites": 43,
"nelements": 5,
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],
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"density_atomic": 0.07798851323552414,
"volume": 551.3632484586627,
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"formula_full": "Ba1 Mg2 V6 Cu8 O26",
"formula_reduced": "BaMg2V6(Cu4O13)2",
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"updated_at": "2021-11-28T01:39:53.852000Z",
"spacegroup": 6
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{
"id": "mp-14339",
"created_at": "2022-09-04T14:48:30.221481Z",
"structure_string": "K4 Pd6 Se8\n1.0\n0.000000 5.609296 13.474988\n3.215515 0.000000 13.474988\n3.215515 5.609296 0.000000\nK Pd Se\n4 6 8\ndirect\n0.823368 0.823368 0.676632 K\n0.676632 0.676632 0.823368 K\n0.426632 0.426632 0.573368 K\n0.573368 0.573368 0.426632 K\n0.750929 0.750929 0.249071 Pd\n0.000929 0.000929 0.499071 Pd\n0.499071 0.499071 0.000929 Pd\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n0.249071 0.249071 0.750929 Pd\n0.777984 0.099344 0.889267 Se\n0.099344 0.777984 0.233406 Se\n0.889267 0.233406 0.777984 Se\n0.016594 0.360733 0.150656 Se\n0.472016 0.150656 0.360733 Se\n0.233406 0.889267 0.099344 Se\n0.360733 0.016594 0.472016 Se\n0.150656 0.472016 0.016594 Se\n",
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"formula_full": "K4 Pd6 Se8",
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{
"id": "mp-23418",
"created_at": "2022-09-04T14:48:30.762904Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n-4.610675 4.610675 4.610675\n4.610675 -4.610675 4.610675\n4.610675 4.610675 -4.610675\nHg S Cl\n6 4 4\ndirect\n0.947326 0.250000 0.197326 Hg\n0.750000 0.302674 0.552674 Hg\n0.197326 0.947326 0.250000 Hg\n0.250000 0.197326 0.947326 Hg\n0.302674 0.552674 0.750000 Hg\n0.552674 0.750000 0.302674 Hg\n0.000000 0.524148 0.500000 S\n0.975852 0.975852 0.975852 S\n0.524148 0.500000 0.000000 S\n0.500000 0.000000 0.524148 S\n0.000000 0.010948 0.500000 Cl\n0.489052 0.489052 0.489052 Cl\n0.500000 0.000000 0.010948 Cl\n0.010948 0.500000 0.000000 Cl\n",
"nsites": 14,
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"density": 6.241352682279903,
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"volume": 392.0608912164051,
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"formula_full": "Hg6 S4 Cl4",
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{
"id": "mp-30778",
"created_at": "2022-09-04T14:48:29.250224Z",
"structure_string": "Mg20 Rh8\n1.0\n4.294564 -7.438403 0.000000\n4.294564 7.438403 0.000000\n0.000000 0.000000 8.129303\nMg Rh\n20 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.459928 0.919856 0.250000 Mg\n0.540072 0.459928 0.750000 Mg\n0.919856 0.459928 0.750000 Mg\n0.080144 0.540072 0.250000 Mg\n0.459928 0.540072 0.250000 Mg\n0.540072 0.080144 0.750000 Mg\n0.191822 0.383643 0.937205 Mg\n0.808178 0.191822 0.437205 Mg\n0.383643 0.191822 0.437205 Mg\n0.616357 0.808178 0.937205 Mg\n0.191822 0.808178 0.937205 Mg\n0.808178 0.616357 0.062795 Mg\n0.808178 0.191822 0.062795 Mg\n0.808178 0.616357 0.437205 Mg\n0.383643 0.191822 0.062795 Mg\n0.616357 0.808178 0.562795 Mg\n0.191822 0.383643 0.562795 Mg\n0.191822 0.808178 0.562795 Mg\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n0.121604 0.243208 0.250000 Rh\n0.878396 0.121604 0.750000 Rh\n0.243208 0.121604 0.750000 Rh\n0.756792 0.878396 0.250000 Rh\n0.121604 0.878396 0.250000 Rh\n0.878396 0.756792 0.750000 Rh\n",
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{
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{
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{
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]
}