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{
"id": "mp-1026511",
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"structure_string": "Ba1 Mg14 C1\n1.0\n6.488742 0.000000 0.000000\n-3.244371 5.619415 -0.000000\n0.000000 -0.000000 10.344402\nBa Mg C\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ba\n0.180623 0.840311 0.125000 Mg\n0.147932 0.823966 0.625000 Mg\n0.659689 0.319377 0.125000 Mg\n0.676034 0.352068 0.625000 Mg\n0.659689 0.840311 0.125000 Mg\n0.676034 0.823966 0.625000 Mg\n0.326041 0.173959 0.411274 Mg\n0.326041 0.173959 0.838726 Mg\n0.326041 0.652083 0.411274 Mg\n0.326041 0.652083 0.838726 Mg\n0.847917 0.173959 0.411274 Mg\n0.847917 0.173959 0.838726 Mg\n0.833333 0.666667 0.364848 Mg\n0.833333 0.666667 0.885152 Mg\n0.166667 0.333333 0.625000 C\n",
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{
"id": "mp-1246803",
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"structure_string": "Cr2 Sn6 N6\n1.0\n9.215304 0.004910 0.000000\n-4.603500 7.996305 0.000000\n0.000000 0.000000 4.150565\nCr Sn N\n2 6 6\ndirect\n0.665701 0.333036 0.750000 Cr\n0.334299 0.666964 0.250000 Cr\n0.920143 0.606289 0.250000 Sn\n0.686304 0.080861 0.250000 Sn\n0.394557 0.313531 0.250000 Sn\n0.079857 0.393711 0.750000 Sn\n0.313696 0.919139 0.750000 Sn\n0.605443 0.686469 0.750000 Sn\n0.886163 0.468745 0.750000 N\n0.580882 0.113114 0.750000 N\n0.530963 0.418848 0.750000 N\n0.113837 0.531255 0.250000 N\n0.419118 0.886886 0.250000 N\n0.469037 0.581152 0.250000 N\n",
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"volume": 305.9422329487078,
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"formula_full": "Cr2 Sn6 N6",
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"updated_at": "2021-11-28T01:36:05.129000Z",
"spacegroup": 176
},
{
"id": "mp-1044028",
"created_at": "2022-09-04T14:43:12.475163Z",
"structure_string": "La2 Fe2 Bi2 O12\n1.0\n5.956633 0.000000 0.000000\n0.000000 5.625630 0.000000\n0.000000 5.573076 7.986367\nLa Fe Bi O\n2 2 2 12\ndirect\n0.176585 0.734203 0.250615 La\n0.823415 0.734203 0.750615 La\n0.725535 0.993256 0.000299 Fe\n0.274465 0.993256 0.500299 Fe\n0.717174 0.493145 0.499668 Bi\n0.282826 0.493145 0.999668 Bi\n0.224667 0.824432 0.739898 O\n0.029284 0.246887 0.970427 O\n0.021975 0.701263 0.525194 O\n0.978025 0.701263 0.025194 O\n0.970716 0.246887 0.470427 O\n0.775333 0.824432 0.239898 O\n0.738560 0.141759 0.759757 O\n0.545144 0.758144 0.554663 O\n0.574074 0.346326 0.949667 O\n0.425926 0.346326 0.449667 O\n0.454856 0.758144 0.054663 O\n0.261440 0.141759 0.259757 O\n",
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"elements": [
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"volume": 267.62166714554945,
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"formula_full": "La2 Fe2 Bi2 O12",
"formula_reduced": "LaFeBiO6",
"formula_anonymous": "ABCD6",
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"updated_at": "2021-11-28T01:36:01.673000Z",
"spacegroup": 7
},
{
"id": "mp-1103180",
"created_at": "2022-09-04T14:43:12.480654Z",
"structure_string": "Ta4 P4 Ru4\n1.0\n3.736005 0.000000 0.000000\n0.000000 6.335596 0.000000\n0.000000 0.000000 7.207608\nTa P Ru\n4 4 4\ndirect\n0.250000 0.023780 0.828958 Ta\n0.250000 0.523780 0.671042 Ta\n0.750000 0.976220 0.171042 Ta\n0.750000 0.476220 0.328958 Ta\n0.250000 0.768045 0.374968 P\n0.250000 0.268045 0.125032 P\n0.750000 0.231955 0.625032 P\n0.750000 0.731955 0.874968 P\n0.250000 0.145470 0.436253 Ru\n0.250000 0.645470 0.063747 Ru\n0.750000 0.854530 0.563747 Ru\n0.750000 0.354530 0.936253 Ru\n",
"nsites": 12,
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"elements": [
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"chemical_system": "P-Ru-Ta",
"density": 12.185847698030832,
"density_atomic": 0.07033883365756831,
"volume": 170.6027719825409,
"volume_molar": 8.561615891042045,
"formula_full": "Ta4 P4 Ru4",
"formula_reduced": "TaPRu",
"formula_anonymous": "ABC",
"energy": -115.52204539000002,
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"updated_at": "2021-11-28T01:36:05.572000Z",
"spacegroup": 62
},
{
"id": "mp-1222540",
"created_at": "2022-09-04T14:43:12.483154Z",
"structure_string": "Mg1 Br2 O4\n1.0\n3.972935 0.000000 0.000000\n1.986467 7.796123 0.132206\n0.000000 -0.740116 3.717613\nMg Br O\n1 2 4\ndirect\n0.500000 0.000000 0.500000 Mg\n0.664275 0.671449 0.875410 Br\n0.335725 0.328551 0.124590 Br\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.362646 0.274709 0.605890 O\n0.637354 0.725291 0.394110 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.565959186983597,
"density_atomic": 0.06058707577627118,
"volume": 115.53619167640267,
"volume_molar": 9.939645844994818,
"formula_full": "Mg1 Br2 O4",
"formula_reduced": "Mg(BrO2)2",
"formula_anonymous": "AB2C4",
"energy": -28.59650036,
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"updated_at": "2021-11-28T01:36:03.548000Z",
"spacegroup": 12
},
{
"id": "mp-1101783",
"created_at": "2022-09-04T14:43:12.558452Z",
"structure_string": "Bi8 Ir4\n1.0\n6.896951 0.000000 0.000000\n0.000000 7.015642 0.000000\n0.000000 3.099224 6.369228\nBi Ir\n8 4\ndirect\n0.358103 0.653216 0.170815 Bi\n0.858103 0.346784 0.329185 Bi\n0.641897 0.346784 0.829185 Bi\n0.141897 0.653216 0.670815 Bi\n0.636301 0.854600 0.374251 Bi\n0.136301 0.145400 0.125749 Bi\n0.363699 0.145400 0.625749 Bi\n0.863699 0.854600 0.874251 Bi\n0.996994 0.729140 0.286051 Ir\n0.496994 0.270860 0.213949 Ir\n0.003006 0.270860 0.713949 Ir\n0.503006 0.729140 0.786051 Ir\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Bi-Ir",
"density": 13.150859441015188,
"density_atomic": 0.038937663757745815,
"volume": 308.18489970685147,
"volume_molar": 15.466107051176186,
"formula_full": "Bi8 Ir4",
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"formula_anonymous": "AB2",
"energy": -66.7981608,
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{
"id": "mp-691121",
"created_at": "2022-09-04T14:43:12.474873Z",
"structure_string": "Sr3 La5 Mn8 O24\n1.0\n5.577111 5.534677 0.000000\n-5.577111 5.534677 0.000000\n0.000000 5.450595 7.864072\nSr La Mn O\n3 5 8 24\ndirect\n0.124488 0.875512 0.000000 Sr\n0.376333 0.623667 0.500000 Sr\n0.624313 0.375687 0.000000 Sr\n0.624118 0.874361 0.002048 La\n0.875086 0.124914 0.500000 La\n0.125639 0.375882 0.997952 La\n0.374950 0.124926 0.499801 La\n0.875074 0.625050 0.500199 La\n0.999756 0.749009 0.751016 Mn\n0.499430 0.250505 0.750134 Mn\n0.499398 0.749188 0.750605 Mn\n0.749721 0.999696 0.249382 Mn\n0.000304 0.250279 0.750618 Mn\n0.250812 0.500602 0.249395 Mn\n0.250991 0.000244 0.248984 Mn\n0.749495 0.500570 0.249866 Mn\n0.401885 0.096616 0.000013 O\n0.489005 0.969792 0.271810 O\n0.264215 0.792474 0.721481 O\n0.657001 0.853410 0.499666 O\n0.712293 0.233910 0.281683 O\n0.539172 0.013078 0.723782 O\n0.903384 0.598115 0.999987 O\n0.956856 0.989074 0.772283 O\n0.986922 0.460828 0.276218 O\n0.780855 0.759501 0.230993 O\n0.766090 0.287707 0.718317 O\n0.854951 0.145049 0.000000 O\n0.146590 0.342999 0.500334 O\n0.240499 0.219145 0.769007 O\n0.207526 0.735785 0.278519 O\n0.010926 0.043144 0.227717 O\n0.030208 0.510995 0.728190 O\n0.098649 0.901351 0.500000 O\n0.460690 0.486894 0.776214 O\n0.277256 0.259050 0.231804 O\n0.353901 0.646099 0.000000 O\n0.740950 0.722744 0.768196 O\n0.513106 0.539310 0.223786 O\n0.607165 0.392835 0.500000 O\n",
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"formula_full": "Sr3 La5 Mn8 O24",
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{
"id": "mp-1183086",
"created_at": "2022-09-04T14:43:12.485195Z",
"structure_string": "Ac2 Cd1 Hg1\n1.0\n0.000000 4.065664 4.065664\n4.065664 0.000000 4.065664\n4.065664 4.065664 0.000000\nAc Cd Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "mp-9793",
"created_at": "2022-09-04T14:43:12.507769Z",
"structure_string": "Ba6 B2 As2 O6\n1.0\n2.798199 -4.846623 0.000000\n2.798199 4.846623 0.000000\n0.000000 0.000000 14.032450\nBa B As O\n6 2 2 6\ndirect\n0.333333 0.666667 0.398460 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.666667 0.333333 0.898460 Ba\n0.666667 0.333333 0.601540 Ba\n0.333333 0.666667 0.101540 Ba\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.750000 B\n0.000000 0.000000 0.000000 As\n0.000000 0.000000 0.500000 As\n0.477719 0.955438 0.750000 O\n0.522281 0.477719 0.250000 O\n0.522281 0.044562 0.250000 O\n0.044562 0.522281 0.750000 O\n0.477719 0.522281 0.750000 O\n0.955438 0.477719 0.250000 O\n",
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{
"id": "mp-761185",
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"structure_string": "K4 P4 H12 O16 F4\n1.0\n12.272295 0.000000 0.000000\n0.000000 6.222992 0.000000\n0.000000 2.893441 6.430931\nK P H O F\n4 4 12 16 4\ndirect\n0.867729 0.852513 0.882944 K\n0.632271 0.852513 0.382944 K\n0.367729 0.147487 0.617056 K\n0.132271 0.147487 0.117056 K\n0.138954 0.653713 0.592761 P\n0.638954 0.346287 0.907239 P\n0.361046 0.653713 0.092761 P\n0.861046 0.346287 0.407239 P\n0.114996 0.966257 0.714758 H\n0.385004 0.966257 0.214758 H\n0.292045 0.553168 0.779045 H\n0.480091 0.530526 0.811909 H\n0.980091 0.469474 0.688091 H\n0.792045 0.446832 0.720955 H\n0.207955 0.553168 0.279045 H\n0.019909 0.530526 0.311909 H\n0.519909 0.469474 0.188091 H\n0.707955 0.446832 0.220955 H\n0.614996 0.033743 0.785242 H\n0.885004 0.033743 0.285242 H\n0.162998 0.902979 0.573367 O\n0.379692 0.636322 0.885077 O\n0.337002 0.902979 0.073367 O\n0.035904 0.555070 0.739649 O\n0.737728 0.515959 0.793218 O\n0.237728 0.484041 0.706782 O\n0.120308 0.636322 0.385077 O\n0.535904 0.444930 0.760351 O\n0.464096 0.555070 0.239649 O\n0.879692 0.363678 0.614923 O\n0.762272 0.515959 0.293218 O\n0.262272 0.484041 0.206782 O\n0.964096 0.444930 0.260351 O\n0.662998 0.097021 0.926633 O\n0.620308 0.363678 0.114923 O\n0.837002 0.097021 0.426633 O\n0.577497 0.988148 0.673864 F\n0.922503 0.988148 0.173864 F\n0.077497 0.011852 0.826136 F\n0.422503 0.011852 0.326136 F\n",
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{
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"structure_string": "Mg14 Si4 O28\n1.0\n3.943845 -6.830940 0.000000\n3.943845 6.830940 0.000000\n0.000000 0.000000 9.800910\nMg Si O\n14 4 28\ndirect\n0.077626 0.463104 0.116890 Mg\n0.536896 0.614522 0.116890 Mg\n0.385478 0.922374 0.116890 Mg\n0.922374 0.536896 0.616890 Mg\n0.463104 0.385478 0.616890 Mg\n0.614522 0.077626 0.616890 Mg\n0.024857 0.241233 0.387602 Mg\n0.758767 0.783624 0.387602 Mg\n0.216376 0.975143 0.387602 Mg\n0.975143 0.758767 0.887602 Mg\n0.241233 0.216376 0.887602 Mg\n0.783624 0.024857 0.887602 Mg\n0.333333 0.666667 0.413157 Mg\n0.666667 0.333333 0.913157 Mg\n0.666667 0.333333 0.329830 Si\n0.333333 0.666667 0.829830 Si\n0.000000 0.000000 0.100583 Si\n0.000000 0.000000 0.600583 Si\n0.824613 0.026052 0.526668 O\n0.973948 0.798560 0.526668 O\n0.201440 0.175387 0.526668 O\n0.175387 0.973948 0.026668 O\n0.026052 0.201440 0.026668 O\n0.798560 0.824613 0.026668 O\n0.612510 0.085359 0.000356 O\n0.914641 0.527150 0.000356 O\n0.472850 0.387490 0.000356 O\n0.387490 0.914641 0.500356 O\n0.085359 0.472850 0.500356 O\n0.527150 0.612510 0.500356 O\n0.861139 0.323798 0.274380 O\n0.676202 0.537341 0.274380 O\n0.462659 0.138861 0.274380 O\n0.138861 0.676202 0.774380 O\n0.323798 0.462659 0.774380 O\n0.537341 0.861139 0.774380 O\n0.282169 0.471115 0.255768 O\n0.528885 0.811054 0.255768 O\n0.188946 0.717831 0.255768 O\n0.717831 0.528885 0.755768 O\n0.471115 0.188946 0.755768 O\n0.811054 0.282169 0.755768 O\n0.666667 0.333333 0.499466 O\n0.333333 0.666667 0.999466 O\n0.000000 0.000000 0.268990 O\n0.000000 0.000000 0.768990 O\n",
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"elements": [
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"formula_full": "Mg14 Si4 O28",
"formula_reduced": "Mg7(SiO7)2",
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"updated_at": "2021-11-28T01:35:56.784000Z",
"spacegroup": 173
},
{
"id": "mp-780765",
"created_at": "2022-09-04T14:43:12.578366Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.755964 0.000000 0.000000\n-4.850826 8.478113 0.000000\n-0.012574 -0.018516 14.221390\nLi V P O\n6 6 16 58\ndirect\n0.681029 0.907651 0.558980 Li\n0.092657 0.323176 0.051561 Li\n0.917834 0.221517 0.443456 Li\n0.087151 0.774455 0.562253 Li\n0.314703 0.091404 0.444729 Li\n0.986346 0.946801 0.993339 Li\n0.000694 0.439550 0.248495 V\n0.995643 0.563397 0.754310 V\n0.565352 0.001926 0.760530 V\n0.434725 0.998634 0.238682 V\n0.564555 0.565954 0.249980 V\n0.436484 0.436780 0.748992 V\n0.694832 0.773986 0.843793 P\n0.680339 0.912533 0.339442 P\n0.228904 0.315132 0.343275 P\n0.331836 0.661867 0.130426 P\n0.334529 0.672771 0.633090 P\n0.089580 0.313416 0.838588 P\n0.907477 0.227093 0.659523 P\n0.218615 0.915400 0.842071 P\n0.781502 0.086617 0.157395 P\n0.092999 0.775025 0.342091 P\n0.913318 0.694412 0.161240 P\n0.663742 0.328524 0.365445 P\n0.665365 0.335333 0.870354 P\n0.772538 0.687254 0.658411 P\n0.320325 0.089361 0.660617 P\n0.306988 0.228119 0.158272 P\n0.766314 0.772935 0.573966 O\n0.656468 0.744474 0.332979 O\n0.796609 0.006244 0.073865 O\n0.652027 0.908394 0.831513 O\n0.539238 0.615048 0.831020 O\n0.479228 0.667110 0.177225 O\n0.382033 0.474201 0.324603 O\n0.210601 0.216811 0.074923 O\n0.260863 0.346221 0.828987 O\n0.480995 0.822083 0.676455 O\n0.521747 0.905945 0.317132 O\n0.342441 0.529146 0.679652 O\n0.324901 0.652733 0.026493 O\n0.340151 0.674370 0.528532 O\n0.183159 0.509316 0.172970 O\n0.380573 0.919132 0.832921 O\n0.328076 0.811320 0.171797 O\n0.083683 0.341398 0.340189 O\n0.999105 0.206397 0.748720 O\n0.986373 0.233985 0.569056 O\n0.014456 0.235725 0.928525 O\n0.090925 0.473037 0.823782 O\n0.180637 0.667614 0.671533 O\n0.918333 0.262119 0.163887 O\n0.100691 0.621863 0.318563 O\n0.260412 0.921337 0.333487 O\n0.798878 0.010827 0.255203 O\n0.751201 0.996451 0.430147 O\n0.246751 0.003955 0.570519 O\n0.739299 0.080861 0.665645 O\n0.901987 0.380492 0.680384 O\n0.086216 0.740142 0.830201 O\n0.817865 0.333262 0.323234 O\n0.915941 0.535443 0.174639 O\n0.994867 0.786210 0.077056 O\n0.018449 0.762728 0.434692 O\n0.994172 0.791708 0.256980 O\n0.916348 0.659325 0.659888 O\n0.670051 0.186888 0.827144 O\n0.619827 0.085073 0.169196 O\n0.814769 0.483874 0.825201 O\n0.671046 0.335307 0.974129 O\n0.665969 0.324935 0.469761 O\n0.659639 0.473574 0.321039 O\n0.477899 0.094456 0.681629 O\n0.517517 0.179141 0.322560 O\n0.738930 0.653599 0.170032 O\n0.798260 0.791920 0.751472 O\n0.790360 0.797412 0.928777 O\n0.619268 0.527311 0.675522 O\n0.519594 0.332976 0.823759 O\n0.464315 0.385463 0.170883 O\n0.345616 0.091084 0.165133 O\n0.195291 0.991145 0.925533 O\n0.202592 0.994829 0.745610 O\n0.346189 0.258413 0.665776 O\n0.234745 0.230713 0.428378 O\n0.204967 0.207251 0.251659 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-V",
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"density_atomic": 0.07311172233962135,
"volume": 1176.2819592802032,
"volume_molar": 8.23690178166741,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.83138554,
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"updated_at": "2021-11-28T01:36:06.614000Z",
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}
]
}