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{
"id": "mp-962077",
"created_at": "2022-09-04T14:45:19.746626Z",
"structure_string": "Ti1 Au1 Cl1\n1.0\n0.000000 3.093289 3.093289\n3.093289 0.000000 3.093289\n3.093289 3.093289 0.000000\nTi Au Cl\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Au\n0.750000 0.750000 0.750000 Cl\n",
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{
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"formula_full": "Sr6 Nb4 N8",
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"updated_at": "2021-11-28T01:36:57.523000Z",
"spacegroup": 15
},
{
"id": "mp-1079799",
"created_at": "2022-09-04T14:45:19.880802Z",
"structure_string": "Ba2 Mn2 Bi4\n1.0\n-2.381195 2.381195 11.844194\n2.381195 -2.381195 11.844194\n2.381195 2.381195 -11.844194\nBa Mn Bi\n2 2 4\ndirect\n0.880861 0.880861 0.000000 Ba\n0.119139 0.119139 0.000000 Ba\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.683622 0.683622 0.000000 Bi\n0.316378 0.316378 0.000000 Bi\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ba-Bi-Mn",
"density": 7.544218585246054,
"density_atomic": 0.029780676536412677,
"volume": 268.63056620686376,
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"formula_full": "Ba2 Mn2 Bi4",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:02.546000Z",
"spacegroup": 139
},
{
"id": "mp-1222623",
"created_at": "2022-09-04T14:45:19.671662Z",
"structure_string": "Li4 La12 Mn4 O28\n1.0\n0.000387 5.552084 -0.000071\n-5.442673 -2.773990 -10.133842\n-10.885106 -0.000775 0.000073\nLi La Mn O\n4 12 4 28\ndirect\n0.660157 0.812302 0.968843 Li\n0.660176 0.812295 0.468846 Li\n0.339840 0.187672 0.031171 Li\n0.339853 0.187723 0.531142 Li\n0.250504 0.999929 0.375216 La\n0.250452 0.999941 0.875102 La\n0.749508 0.000068 0.624804 La\n0.749547 0.000052 0.124885 La\n0.435473 0.358119 0.195938 La\n0.435402 0.358118 0.695946 La\n0.564505 0.641898 0.804042 La\n0.564592 0.641885 0.304043 La\n0.909326 0.358488 0.945711 La\n0.909356 0.358470 0.445776 La\n0.090678 0.641520 0.054284 La\n0.090645 0.641530 0.554226 La\n0.148586 0.808002 0.721070 Mn\n0.851399 0.192005 0.278932 Mn\n0.148742 0.808026 0.221008 Mn\n0.851260 0.191951 0.778997 Mn\n0.184252 0.990171 0.629692 O\n0.184324 0.990178 0.129651 O\n0.815775 0.009837 0.370298 O\n0.815630 0.009807 0.870362 O\n0.478086 0.581884 0.084080 O\n0.478080 0.581903 0.584074 O\n0.521943 0.418136 0.915910 O\n0.521923 0.418098 0.415936 O\n0.094640 0.601905 0.824083 O\n0.094611 0.601856 0.324071 O\n0.905401 0.398113 0.175914 O\n0.905392 0.398144 0.675921 O\n0.401101 0.825201 0.834705 O\n0.401166 0.825134 0.334722 O\n0.401111 0.825168 0.590196 O\n0.401151 0.825102 0.090194 O\n0.598910 0.174809 0.165281 O\n0.598824 0.174847 0.665294 O\n0.598903 0.174841 0.409812 O\n0.598816 0.174879 0.909812 O\n0.098938 0.214469 0.390758 O\n0.098859 0.214457 0.890784 O\n0.098784 0.214251 0.144771 O\n0.098675 0.214247 0.644811 O\n0.901074 0.785552 0.609226 O\n0.901122 0.785516 0.109232 O\n0.901221 0.785772 0.855221 O\n0.901288 0.785727 0.355205 O\n",
"nsites": 48,
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"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "La-Li-Mn-O",
"density": 6.405163190815376,
"density_atomic": 0.07837459971707343,
"volume": 612.4433193059548,
"volume_molar": 7.683791409129345,
"formula_full": "Li4 La12 Mn4 O28",
"formula_reduced": "LiLa3MnO7",
"formula_anonymous": "ABC3D7",
"energy": -396.10775593,
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"updated_at": "2021-11-28T01:37:00.045000Z",
"spacegroup": 11
},
{
"id": "mp-1181447",
"created_at": "2022-09-04T14:45:19.673581Z",
"structure_string": "Eu2 H4\n1.0\n1.987748 -3.442880 0.000000\n1.987748 3.442880 0.000000\n0.000000 0.000000 5.475758\nEu H\n2 4\ndirect\n0.666667 0.333333 0.750000 Eu\n0.333333 0.666667 0.250000 Eu\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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"elements": [
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"chemical_system": "Eu-H",
"density": 6.823160967347175,
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"volume": 74.94755214892471,
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"formula_full": "Eu2 H4",
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"updated_at": "2021-11-28T01:37:07.328000Z",
"spacegroup": 194
},
{
"id": "mp-1328703",
"created_at": "2022-09-04T14:45:19.679383Z",
"structure_string": "Mg12 Si12 Sn8 O48\n1.0\n-6.116602 6.116602 6.116602\n6.116602 -6.116602 6.116602\n6.116602 6.116602 -6.116602\nMg Si Sn O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.596948 0.894864 0.369862 O\n0.369862 0.596948 0.894864 O\n0.272914 0.297916 0.903052 O\n0.474999 0.605136 0.202084 O\n0.297916 0.894864 0.025001 O\n0.130138 0.025001 0.227086 O\n0.369862 0.272914 0.474999 O\n0.894864 0.369862 0.596948 O\n0.202084 0.227086 0.596948 O\n0.474999 0.369862 0.272914 O\n0.894864 0.025001 0.297916 O\n0.605136 0.903052 0.130138 O\n0.903052 0.130138 0.605136 O\n0.272914 0.474999 0.369862 O\n0.596948 0.202084 0.227086 O\n0.227086 0.596948 0.202084 O\n0.025001 0.297916 0.894864 O\n0.903052 0.272914 0.297916 O\n0.025001 0.227086 0.130138 O\n0.797916 0.772914 0.403052 O\n0.202084 0.474999 0.605136 O\n0.605136 0.202084 0.474999 O\n0.227086 0.130138 0.025001 O\n0.130138 0.605136 0.903052 O\n0.403052 0.105136 0.630138 O\n0.630138 0.403052 0.105136 O\n0.727086 0.702084 0.096948 O\n0.525001 0.394864 0.797916 O\n0.702084 0.105136 0.974999 O\n0.869862 0.974999 0.772914 O\n0.630138 0.727086 0.525001 O\n0.105136 0.630138 0.403052 O\n0.869862 0.394864 0.096948 O\n0.772914 0.869862 0.974999 O\n0.394864 0.797916 0.525001 O\n0.702084 0.096948 0.727086 O\n0.797916 0.525001 0.394864 O\n0.974999 0.772914 0.869862 O\n0.096948 0.727086 0.702084 O\n0.974999 0.702084 0.105136 O\n0.772914 0.403052 0.797916 O\n0.403052 0.797916 0.772914 O\n0.727086 0.525001 0.630138 O\n0.096948 0.869862 0.394864 O\n0.394864 0.096948 0.869862 O\n0.105136 0.974999 0.702084 O\n0.525001 0.630138 0.727086 O\n0.297916 0.903052 0.272914 O\n",
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"volume": 915.3573191965712,
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"formula_full": "Mg12 Si12 Sn8 O48",
"formula_reduced": "Mg3Si3(SnO6)2",
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"energy": -565.47231693,
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{
"id": "mp-1245379",
"created_at": "2022-09-04T14:45:19.682113Z",
"structure_string": "Sr28 Ir4 N24\n1.0\n11.925662 0.000000 0.000000\n0.000000 6.708694 0.000000\n0.000000 0.000000 14.151540\nSr Ir N\n28 4 24\ndirect\n0.035892 0.731226 0.982653 Sr\n0.464108 0.768774 0.482653 Sr\n0.535892 0.768774 0.017347 Sr\n0.964108 0.731226 0.517347 Sr\n0.964108 0.268774 0.017347 Sr\n0.535892 0.231226 0.517347 Sr\n0.464108 0.231226 0.982653 Sr\n0.035892 0.268774 0.482653 Sr\n0.215208 0.870005 0.626789 Sr\n0.284792 0.629995 0.126789 Sr\n0.715208 0.629995 0.373211 Sr\n0.784792 0.870005 0.873211 Sr\n0.784792 0.129995 0.373211 Sr\n0.715208 0.370005 0.873211 Sr\n0.284792 0.370005 0.626789 Sr\n0.215208 0.129995 0.126789 Sr\n0.288948 0.607185 0.882691 Sr\n0.211052 0.892815 0.382691 Sr\n0.788948 0.892815 0.117309 Sr\n0.711052 0.607185 0.617309 Sr\n0.711052 0.392815 0.117309 Sr\n0.788948 0.107185 0.617309 Sr\n0.211052 0.107185 0.882691 Sr\n0.288948 0.392815 0.382691 Sr\n0.000000 0.429541 0.750000 Sr\n0.500000 0.070459 0.250000 Sr\n-0.000000 0.570459 0.250000 Sr\n0.500000 0.929541 0.750000 Sr\n-0.000000 0.921782 0.750000 Ir\n0.500000 0.578218 0.250000 Ir\n0.000000 0.078218 0.250000 Ir\n0.500000 0.421782 0.750000 Ir\n0.123566 0.755240 0.796827 N\n0.376434 0.744760 0.296827 N\n0.623566 0.744760 0.203173 N\n0.876434 0.755240 0.703173 N\n0.876434 0.244760 0.203173 N\n0.623566 0.255240 0.703173 N\n0.376434 0.255240 0.796827 N\n0.123566 0.244760 0.296827 N\n0.169109 0.595758 0.508119 N\n0.330891 0.904242 0.008119 N\n0.669109 0.904242 0.491881 N\n0.830891 0.595758 0.991881 N\n0.830891 0.404242 0.491881 N\n0.669109 0.095758 0.991881 N\n0.330891 0.095758 0.508119 N\n0.169109 0.404242 0.008119 N\n0.475212 0.585656 0.637626 N\n0.024788 0.914344 0.137626 N\n0.975212 0.914344 0.362374 N\n0.524788 0.585656 0.862374 N\n0.524788 0.414344 0.362374 N\n0.975212 0.085656 0.862374 N\n0.024788 0.085656 0.637626 N\n0.475212 0.414344 0.137626 N\n",
"nsites": 56,
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],
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"formula_full": "Sr28 Ir4 N24",
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"spacegroup": 60
},
{
"id": "mp-1223391",
"created_at": "2022-09-04T14:45:19.686746Z",
"structure_string": "K1 Ni1 Sb1 O4\n1.0\n3.148539 -0.000017 -0.000055\n0.000005 5.279590 -0.126560\n1.574137 0.723464 6.272404\nK Ni Sb O\n1 1 1 4\ndirect\n0.747622 0.581729 0.504379 K\n0.497111 0.497733 0.005786 Ni\n0.001149 0.002830 0.997800 Sb\n0.080771 0.699142 0.838353 O\n0.586326 0.176746 0.827379 O\n0.413646 0.823547 0.172855 O\n0.919226 0.300223 0.161749 O\n",
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{
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{
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"structure_string": "Eu8 B4 I4 N8\n1.0\n9.907659 2.590712 -0.099808\n-1.122096 4.001606 -0.021369\n-0.110744 -0.113431 13.173450\nEu B I N\n8 4 4 8\ndirect\n0.606920 0.277488 0.823859 Eu\n0.393080 0.722512 0.176141 Eu\n0.079138 0.251692 0.905506 Eu\n0.920862 0.748308 0.094494 Eu\n0.196848 0.238881 0.390226 Eu\n0.803151 0.761122 0.609774 Eu\n0.652032 0.237155 0.363614 Eu\n0.347967 0.762843 0.636385 Eu\n0.157992 0.235249 0.150584 B\n0.842008 0.764751 0.849415 B\n0.581367 0.259812 0.601988 B\n0.418633 0.740187 0.398011 B\n0.076047 0.254226 0.643116 I\n0.923952 0.745776 0.356884 I\n0.649415 0.241030 0.091961 I\n0.350585 0.758969 0.908038 I\n0.265759 0.216161 0.211292 N\n0.734241 0.783839 0.788709 N\n0.477096 0.272296 0.663129 N\n0.522905 0.727703 0.336871 N\n0.692180 0.248662 0.547997 N\n0.307820 0.751338 0.452003 N\n0.050915 0.257043 0.090057 N\n0.949083 0.742958 0.909944 N\n",
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{
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"structure_string": "Ti1 Ga3\n1.0\n-1.902893 1.902893 4.408582\n1.902893 -1.902893 4.408582\n1.902893 1.902893 -4.408582\nTi Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n",
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{
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"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n-0.542994 -5.035119 6.460782\n7.877690 -4.952615 -0.105730\n0.411786 5.095817 6.500834\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.688120 0.101516 0.581618 Li\n0.188213 0.101425 0.081564 Li\n0.811896 0.898517 0.918316 Li\n0.311941 0.898516 0.418322 Li\n0.745066 0.271936 0.287746 Li\n0.245204 0.271790 0.787691 Li\n0.754778 0.728224 0.212328 Li\n0.254904 0.728229 0.712426 Li\n0.309924 0.330509 0.435216 Fe\n0.690263 0.669215 0.564447 Fe\n0.810027 0.330279 0.935301 Fe\n0.189797 0.669422 0.064857 Fe\n0.544849 0.418589 0.698740 P\n0.045025 0.418487 0.198510 P\n0.954998 0.581469 0.801456 P\n0.455005 0.581482 0.301423 P\n0.025634 0.047741 0.744999 C\n0.525579 0.047820 0.245050 C\n0.474585 0.952109 0.754802 C\n0.974407 0.952343 0.255002 C\n0.873565 0.074359 0.867142 O\n0.373549 0.074390 0.367162 O\n0.626605 0.925518 0.632690 O\n0.126417 0.925705 0.132833 O\n0.860671 0.091206 0.356430 O\n0.360792 0.091008 0.856177 O\n0.639337 0.908987 0.143608 O\n0.139411 0.908904 0.643642 O\n0.049181 0.179344 0.734437 O\n0.549138 0.179432 0.234521 O\n0.450984 0.820564 0.765421 O\n0.950738 0.820795 0.265665 O\n0.458320 0.300075 0.609554 O\n0.958364 0.300084 0.109420 O\n0.041598 0.699915 0.890676 O\n0.541668 0.699906 0.390487 O\n0.670057 0.318335 0.770678 O\n0.170144 0.318425 0.270597 O\n0.829824 0.681630 0.729433 O\n0.329786 0.681616 0.229428 O\n0.100166 0.425620 0.656499 O\n0.600051 0.425631 0.156384 O\n0.399722 0.574503 0.843631 O\n0.899953 0.574281 0.343498 O\n0.658061 0.460762 0.551471 O\n0.158126 0.460818 0.051425 O\n0.841757 0.539286 0.948650 O\n0.341800 0.539283 0.448627 O\n",
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}
]
}