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{
"id": "mp-571523",
"created_at": "2022-09-04T14:47:25.264496Z",
"structure_string": "La44 C44 Cl28\n1.0\n6.946827 0.000309 0.000000\n-1.929019 7.582756 0.000000\n0.000000 0.000000 47.243115\nLa C Cl\n44 44 28\ndirect\n0.134631 0.390248 0.411052 La\n0.132411 0.385561 0.049048 La\n0.867589 0.614439 0.950952 La\n0.362549 0.766460 0.459383 La\n0.380132 0.700171 0.358884 La\n0.386361 0.556676 0.270242 La\n0.864319 0.680117 0.865352 La\n0.119868 0.299829 0.858884 La\n0.869536 0.769587 0.404596 La\n0.865369 0.609752 0.588948 La\n0.616153 0.369529 0.815480 La\n0.130464 0.230413 0.595404 La\n0.862549 0.766460 0.040617 La\n0.613639 0.443324 0.729758 La\n0.123966 0.309252 0.497408 La\n0.883847 0.630471 0.315480 La\n0.623966 0.309252 0.002592 La\n0.637451 0.233540 0.540617 La\n0.367589 0.614439 0.549048 La\n0.116153 0.369529 0.684520 La\n0.848068 0.822135 0.777792 La\n0.876034 0.690748 0.502592 La\n0.357168 0.750000 0.822482 La\n0.365369 0.609752 0.911052 La\n0.142832 0.250000 0.322482 La\n0.886361 0.556676 0.229758 La\n0.651932 0.177865 0.277792 La\n0.619868 0.299829 0.641116 La\n0.857168 0.750000 0.677518 La\n0.642832 0.250000 0.177518 La\n0.635681 0.319883 0.365352 La\n0.632411 0.385561 0.450952 La\n0.137451 0.233540 0.959383 La\n0.369536 0.769587 0.095404 La\n0.135681 0.319883 0.134648 La\n0.630464 0.230413 0.904596 La\n0.348068 0.822135 0.722208 La\n0.151932 0.177865 0.222208 La\n0.383847 0.630471 0.184520 La\n0.880132 0.700171 0.141116 La\n0.376034 0.690748 0.997408 La\n0.364319 0.680117 0.634648 La\n0.113639 0.443324 0.770242 La\n0.634631 0.390248 0.088948 La\n0.522155 0.384179 0.944035 C\n0.518328 0.501993 0.673210 C\n0.526317 0.506637 0.036204 C\n0.528461 0.440749 0.508151 C\n0.521035 0.378602 0.581038 C\n0.961290 0.619609 0.809551 C\n0.981672 0.498007 0.173210 C\n0.039713 0.453659 0.354533 C\n0.981301 0.570116 0.371704 C\n0.971539 0.559251 0.008151 C\n0.029783 0.517077 0.101195 C\n0.026317 0.506637 0.463796 C\n0.538710 0.380391 0.309551 C\n0.492226 0.430950 0.217334 C\n0.481301 0.570116 0.128296 C\n0.970217 0.482923 0.898805 C\n0.473683 0.493363 0.963796 C\n0.960287 0.546341 0.645467 C\n0.507774 0.569050 0.782666 C\n0.518699 0.429884 0.871704 C\n0.022155 0.384179 0.555965 C\n0.458164 0.673480 0.762479 C\n0.021035 0.378602 0.918962 C\n0.028461 0.440749 0.991849 C\n0.018699 0.429884 0.628296 C\n0.481671 0.498007 0.326790 C\n0.038710 0.380391 0.190449 C\n0.018329 0.501993 0.826790 C\n0.978965 0.621398 0.081038 C\n0.529783 0.517077 0.398805 C\n0.478965 0.621398 0.418962 C\n0.460287 0.546341 0.854533 C\n0.977845 0.615821 0.444035 C\n0.958164 0.673480 0.737521 C\n0.973683 0.493363 0.536204 C\n0.471539 0.559251 0.491849 C\n0.470217 0.482923 0.601195 C\n0.477845 0.615821 0.055965 C\n0.041835 0.326520 0.262479 C\n0.992226 0.430950 0.282666 C\n0.539713 0.453659 0.145467 C\n0.007774 0.569050 0.717334 C\n0.541836 0.326520 0.237521 C\n0.461290 0.619609 0.690449 C\n0.283183 0.831376 0.233033 Cl\n0.237262 0.117185 0.086968 Cl\n0.761254 0.950122 0.984140 Cl\n0.240278 0.023850 0.659975 Cl\n0.740278 0.023850 0.840025 Cl\n0.735132 0.116066 0.052342 Cl\n0.762367 0.940396 0.624582 Cl\n0.238746 0.049878 0.015860 Cl\n0.759722 0.976150 0.340025 Cl\n0.762738 0.882815 0.913032 Cl\n0.264868 0.883934 0.947658 Cl\n0.783183 0.831376 0.266967 Cl\n0.737262 0.117185 0.413032 Cl\n0.262367 0.940396 0.875418 Cl\n0.717769 0.111170 0.694449 Cl\n0.782231 0.888830 0.194449 Cl\n0.716817 0.168624 0.766967 Cl\n0.235132 0.116066 0.447658 Cl\n0.262738 0.882815 0.586968 Cl\n0.282231 0.888830 0.305551 Cl\n0.764868 0.883934 0.552342 Cl\n0.737633 0.059604 0.124582 Cl\n0.738746 0.049878 0.484140 Cl\n0.261254 0.950122 0.515860 Cl\n0.237633 0.059604 0.375418 Cl\n0.216817 0.168624 0.733033 Cl\n0.259722 0.976150 0.159974 Cl\n0.217769 0.111170 0.805551 Cl\n",
"nsites": 116,
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"elements": [
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"C",
"Cl"
],
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"density": 5.0931574020969155,
"density_atomic": 0.04661234848088907,
"volume": 2488.610932091518,
"volume_molar": 12.919625284422347,
"formula_full": "La44 C44 Cl28",
"formula_reduced": "La11C11Cl7",
"formula_anonymous": "A7B11C11",
"energy": -813.01102857,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:12.761000Z",
"spacegroup": 14
},
{
"id": "mp-571065",
"created_at": "2022-09-04T14:47:26.362631Z",
"structure_string": "Ti2 Br6\n1.0\n6.917099 -3.241147 0.000000\n6.917099 3.241147 0.000000\n5.398393 0.000000 5.404502\nTi Br\n2 6\ndirect\n0.333414 0.333414 0.333414 Ti\n0.666586 0.666586 0.666586 Ti\n0.426518 0.724642 0.075037 Br\n0.275358 0.924963 0.573482 Br\n0.573482 0.275358 0.924963 Br\n0.075037 0.426518 0.724642 Br\n0.924963 0.573482 0.275358 Br\n0.724642 0.075037 0.426518 Br\n",
"nsites": 8,
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"elements": [
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"density": 3.941194469256021,
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"volume": 242.33067815296405,
"volume_molar": 18.24186817879258,
"formula_full": "Ti2 Br6",
"formula_reduced": "TiBr3",
"formula_anonymous": "AB3",
"energy": -38.58864733,
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"updated_at": "2021-11-28T01:38:10.831000Z",
"spacegroup": 148
},
{
"id": "mp-20704",
"created_at": "2022-09-04T14:47:25.275386Z",
"structure_string": "U1 Mn4 Al8\n1.0\n-4.388619 4.388619 2.556240\n4.388619 -4.388619 2.556240\n4.388619 4.388619 -2.556240\nU Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.280925 0.780925 Al\n0.000000 0.341045 0.341045 Al\n0.280925 0.500000 0.780925 Al\n0.341045 0.000000 0.341045 Al\n0.658955 0.000000 0.658955 Al\n0.500000 0.719075 0.219075 Al\n0.000000 0.658955 0.658955 Al\n0.719075 0.500000 0.219075 Al\n",
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"elements": [
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"Mn",
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"chemical_system": "Al-Mn-U",
"density": 5.680091517557329,
"density_atomic": 0.06601246900393914,
"volume": 196.93249163615215,
"volume_molar": 9.12273219115716,
"formula_full": "U1 Mn4 Al8",
"formula_reduced": "U(MnAl2)4",
"formula_anonymous": "AB4C8",
"energy": -80.95415179,
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"updated_at": "2021-11-28T01:38:05.504000Z",
"spacegroup": 139
},
{
"id": "mp-1104546",
"created_at": "2022-09-04T14:47:29.739995Z",
"structure_string": "Co2 B6 Mo6\n1.0\n3.162697 0.000000 0.000000\n-1.581348 4.243351 0.000000\n0.000000 0.000000 10.790612\nCo B Mo\n2 6 6\ndirect\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.913436 0.826872 0.397018 B\n0.086564 0.173128 0.602982 B\n0.913436 0.826872 0.102982 B\n0.086564 0.173128 0.897018 B\n0.791429 0.582859 0.250000 B\n0.208571 0.417141 0.750000 B\n0.212075 0.424150 0.392769 Mo\n0.787925 0.575850 0.607231 Mo\n0.212075 0.424150 0.107231 Mo\n0.787925 0.575850 0.892769 Mo\n0.497137 0.994273 0.250000 Mo\n0.502863 0.005727 0.750000 Mo\n",
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"density": 8.695989170882925,
"density_atomic": 0.0966752747863436,
"volume": 144.81469052909944,
"volume_molar": 6.22924607487197,
"formula_full": "Co2 B6 Mo6",
"formula_reduced": "Co(BMo)3",
"formula_anonymous": "AB3C3",
"energy": -126.32674285000002,
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{
"id": "mp-17540",
"created_at": "2022-09-04T14:47:26.374194Z",
"structure_string": "Sr4 Co2 Se6 O18\n1.0\n7.189783 -0.003546 -1.989904\n-1.268934 7.452042 -1.770948\n-0.001431 -0.010068 8.872116\nSr Co Se O\n4 2 6 18\ndirect\n0.627833 0.484320 0.807034 Sr\n0.372167 0.515680 0.192966 Sr\n0.753260 0.909490 0.610770 Sr\n0.246741 0.090510 0.389230 Sr\n0.096362 0.338631 0.754535 Co\n0.903637 0.661369 0.245465 Co\n0.234343 0.633926 0.584905 Se\n0.904028 0.210003 0.040625 Se\n0.362526 0.083639 0.793423 Se\n0.637473 0.916361 0.206577 Se\n0.095971 0.789997 0.959374 Se\n0.765658 0.366074 0.415095 Se\n0.174414 0.630591 0.382021 O\n0.825586 0.369409 0.617980 O\n0.225882 0.407275 0.588344 O\n0.774118 0.592725 0.411656 O\n0.474797 0.699549 0.646111 O\n0.525203 0.300451 0.353889 O\n0.061513 0.818236 0.147768 O\n0.938487 0.181764 0.852232 O\n0.165652 0.580528 0.931533 O\n0.834349 0.419472 0.068467 O\n0.872141 0.752163 0.830105 O\n0.127860 0.247837 0.169895 O\n0.487998 0.875697 0.318114 O\n0.512001 0.124303 0.681885 O\n0.853848 0.949020 0.353058 O\n0.363877 0.302633 0.900517 O\n0.636124 0.697367 0.099483 O\n0.146151 0.050980 0.646943 O\n",
"nsites": 30,
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"elements": [
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"chemical_system": "Co-O-Se-Sr",
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"density_atomic": 0.06313922187984579,
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"formula_full": "Sr4 Co2 Se6 O18",
"formula_reduced": "Sr2Co(SeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -190.81626345,
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"spacegroup": 2
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{
"id": "mp-1191086",
"created_at": "2022-09-04T14:47:24.881325Z",
"structure_string": "Nd2 Mn3 Cu9 P7\n1.0\n4.761014 -8.246319 0.000000\n4.761014 8.246319 0.000000\n0.000000 0.000000 3.826614\nNd Mn Cu P\n2 3 9 7\ndirect\n0.333333 0.666667 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.752783 0.205005 0.500000 Mn\n0.452222 0.247217 0.500000 Mn\n0.794995 0.547778 0.500000 Mn\n0.713364 0.947737 0.000000 Cu\n0.234373 0.286636 0.000000 Cu\n0.052263 0.765627 0.000000 Cu\n0.944142 0.446264 0.000000 Cu\n0.502121 0.055858 0.000000 Cu\n0.553736 0.497879 0.000000 Cu\n0.090222 0.370257 0.500000 Cu\n0.280035 0.909778 0.500000 Cu\n0.629743 0.719965 0.500000 Cu\n0.950191 0.204419 0.000000 P\n0.254228 0.049809 0.000000 P\n0.795581 0.745772 0.000000 P\n0.076414 0.624109 0.500000 P\n0.547695 0.923586 0.500000 P\n0.375891 0.452305 0.500000 P\n0.666667 0.333333 0.000000 P\n",
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"formula_full": "Nd2 Mn3 Cu9 P7",
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"updated_at": "2021-11-28T01:38:08.284000Z",
"spacegroup": 174
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{
"id": "mp-1194436",
"created_at": "2022-09-04T14:47:25.311739Z",
"structure_string": "K4 Cu8 Bi4 S12\n1.0\n6.545182 0.000000 0.000000\n-0.124343 9.321288 0.000000\n-0.117390 -0.120973 10.737505\nK Cu Bi S\n4 8 4 12\ndirect\n0.208833 0.934625 0.874624 K\n0.791167 0.065375 0.125376 K\n0.701405 0.929519 0.627351 K\n0.298595 0.070481 0.372649 K\n0.493617 0.626731 0.829685 Cu\n0.506383 0.373269 0.170315 Cu\n0.017735 0.230273 0.641598 Cu\n0.982265 0.769727 0.358402 Cu\n0.070933 0.352511 0.960117 Cu\n0.929067 0.647489 0.039883 Cu\n0.572447 0.346898 0.544841 Cu\n0.427553 0.653102 0.455159 Cu\n0.535293 0.321787 0.847428 Bi\n0.464707 0.678213 0.152572 Bi\n0.026217 0.543602 0.650610 Bi\n0.973783 0.456398 0.349390 Bi\n0.886168 0.188833 0.832282 S\n0.113832 0.811167 0.167718 S\n0.360881 0.192109 0.655794 S\n0.639119 0.807891 0.344206 S\n0.341228 0.218271 0.042689 S\n0.658772 0.781729 0.957311 S\n0.624128 0.576617 0.639202 S\n0.375872 0.423383 0.360798 S\n0.158200 0.579203 0.878551 S\n0.841800 0.420797 0.121449 S\n0.157055 0.780885 0.542104 S\n0.842945 0.219115 0.457896 S\n",
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{
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