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"results": [
{
"id": "mp-541323",
"created_at": "2022-09-04T14:48:03.611760Z",
"structure_string": "Sr4 Nd2 Ga2 Cu4 O14\n1.0\n-2.734674 2.794594 11.643439\n2.734674 -2.794594 11.643439\n2.734674 2.794594 -11.643439\nSr Nd Ga Cu O\n4 2 2 4 14\ndirect\n0.633536 0.653033 0.981330 Sr\n0.366464 0.347793 0.019497 Sr\n0.171703 0.153033 0.019497 Sr\n0.828297 0.847793 0.981330 Sr\n0.500000 0.499197 0.999197 Nd\n0.000000 0.999197 0.999197 Nd\n0.820820 0.282538 0.603358 Ga\n0.179180 0.782538 0.461719 Ga\n0.576512 0.073587 0.499689 Cu\n0.423488 0.923177 0.497075 Cu\n0.073899 0.573587 0.497075 Cu\n0.926101 0.423177 0.499689 Cu\n0.130052 0.131001 0.761053 O\n0.869948 0.631001 0.000948 O\n0.818010 0.816320 0.499134 O\n0.181990 0.681124 0.998310 O\n0.817186 0.316320 0.998310 O\n0.182814 0.181124 0.499134 O\n0.317121 0.314761 0.501200 O\n0.682879 0.184080 0.997641 O\n0.313561 0.814761 0.997641 O\n0.686439 0.684080 0.501200 O\n0.224282 0.643740 0.513108 O\n0.775718 0.288825 0.419457 O\n0.630632 0.143740 0.419457 O\n0.369368 0.788825 0.513108 O\n",
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"volume": 355.9307809253616,
"volume_molar": 8.244097167497117,
"formula_full": "Sr4 Nd2 Ga2 Cu4 O14",
"formula_reduced": "Sr2NdGaCu2O7",
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"updated_at": "2021-11-28T01:38:28.294000Z",
"spacegroup": 46
},
{
"id": "mp-1218797",
"created_at": "2022-09-04T14:44:41.815886Z",
"structure_string": "Sr4 Nd2 Mn6 O18\n1.0\n2.721420 4.827325 0.000000\n-2.721420 4.827325 0.000000\n0.000000 0.413601 13.454610\nSr Nd Mn O\n4 2 6 18\ndirect\n0.834621 0.831060 0.916886 Sr\n0.168940 0.165379 0.583114 Sr\n0.831060 0.834621 0.416886 Sr\n0.165379 0.168940 0.083114 Sr\n0.494984 0.505016 0.250000 Nd\n0.505016 0.494984 0.750000 Nd\n0.500000 0.500000 0.000000 Mn\n0.833036 0.832601 0.666556 Mn\n0.166964 0.167399 0.333444 Mn\n0.167399 0.166964 0.833444 Mn\n0.500000 0.500000 0.500000 Mn\n0.832601 0.833036 0.166556 Mn\n0.476940 0.068799 0.738284 O\n0.798858 0.390416 0.398449 O\n0.141823 0.717754 0.071670 O\n0.858177 0.282246 0.928330 O\n0.201142 0.609584 0.601551 O\n0.523060 0.931201 0.261716 O\n0.390416 0.798858 0.898449 O\n0.717754 0.141823 0.571670 O\n0.068799 0.476940 0.238284 O\n0.931201 0.523060 0.761716 O\n0.282246 0.858177 0.428330 O\n0.609584 0.201142 0.101551 O\n0.336799 0.338004 0.911294 O\n0.661996 0.663201 0.588706 O\n0.990906 0.009094 0.250000 O\n0.009094 0.990906 0.750000 O\n0.338004 0.336799 0.411294 O\n0.663201 0.661996 0.088706 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mn-Nd-O-Sr",
"density": 5.9025072398711105,
"density_atomic": 0.08486293239953654,
"volume": 353.5112345488999,
"volume_molar": 7.096314715649502,
"formula_full": "Sr4 Nd2 Mn6 O18",
"formula_reduced": "Sr2NdMn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -239.82925237,
"energy_per_atom": -7.994308412333334,
"energy_above_hull": null,
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"energy_uncorrected": -217.45525237,
"band_gap": 0.0,
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"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.100000Z",
"spacegroup": 15
},
{
"id": "mp-1173261",
"created_at": "2022-09-04T14:45:19.020624Z",
"structure_string": "Sr4 Nd2 Nb2 Cu4 O16\n1.0\n5.320910 -0.081421 -1.540189\n-0.361214 5.309259 -1.540189\n0.746845 0.787223 12.430686\nSr Nd Nb Cu O\n4 2 2 4 16\ndirect\n0.588865 0.088865 0.198565 Sr\n0.911939 0.411939 0.800644 Sr\n0.088061 0.588061 0.199356 Sr\n0.411135 0.911135 0.801435 Sr\n0.249425 0.749425 0.500135 Nd\n0.750575 0.250575 0.499865 Nd\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.671834 0.671435 0.353369 Cu\n0.828565 0.828166 0.646631 Cu\n0.171435 0.171834 0.353369 Cu\n0.328166 0.328565 0.646631 Cu\n0.186181 0.313819 0.000000 O\n0.437294 0.422649 0.369868 O\n0.592335 0.568379 0.166163 O\n0.577671 0.077671 0.633357 O\n0.681802 0.181802 0.990974 O\n0.941652 0.441652 0.372713 O\n0.931621 0.907665 0.833837 O\n0.068379 0.092335 0.166163 O\n0.077351 0.062706 0.630132 O\n0.318198 0.818198 0.009026 O\n0.422329 0.922329 0.366643 O\n0.407665 0.431621 0.833837 O\n0.562706 0.577351 0.630132 O\n0.813819 0.686181 0.000000 O\n0.922649 0.937294 0.369868 O\n0.058348 0.558348 0.627287 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Nd",
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"O"
],
"chemical_system": "Cu-Nb-Nd-O-Sr",
"density": 6.091738140349325,
"density_atomic": 0.07694577589443903,
"volume": 363.8926201538712,
"volume_molar": 7.826473500327946,
"formula_full": "Sr4 Nd2 Nb2 Cu4 O16",
"formula_reduced": "Sr2NdNb(CuO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -207.38884281,
"energy_per_atom": -7.406744386071429,
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"updated_at": "2021-11-28T01:37:04.182000Z",
"spacegroup": 12
},
{
"id": "mp-1173255",
"created_at": "2022-09-04T14:47:39.987848Z",
"structure_string": "Sr4 Nd2 Ta2 Cu4 O16\n1.0\n5.379098 -0.017809 -1.282632\n-0.298387 5.370845 -1.282632\n0.146253 0.154092 12.545754\nSr Nd Ta Cu O\n4 2 2 4 16\ndirect\n0.598361 0.098361 0.199967 Sr\n0.904502 0.404502 0.800926 Sr\n0.095498 0.595498 0.199074 Sr\n0.401639 0.901639 0.800033 Sr\n0.249419 0.749419 0.499569 Nd\n0.750581 0.250581 0.500431 Nd\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.674656 0.674454 0.353849 Cu\n0.825546 0.825344 0.646151 Cu\n0.174454 0.174656 0.353849 Cu\n0.325344 0.325546 0.646151 Cu\n0.186569 0.313431 0.000000 O\n0.437836 0.426036 0.369639 O\n0.591486 0.570816 0.164540 O\n0.573348 0.073348 0.632479 O\n0.682652 0.182652 0.992411 O\n0.940166 0.440166 0.371569 O\n0.929184 0.908514 0.835460 O\n0.070816 0.091486 0.164540 O\n0.073964 0.062164 0.630361 O\n0.317348 0.817348 0.007589 O\n0.426652 0.926652 0.367521 O\n0.408514 0.429184 0.835460 O\n0.562164 0.573964 0.630361 O\n0.813431 0.686569 0.000000 O\n0.926036 0.937836 0.369639 O\n0.059834 0.559834 0.628431 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cu-Nd-O-Sr-Ta",
"density": 6.883442540171692,
"density_atomic": 0.07681399322759937,
"volume": 364.51691708093057,
"volume_molar": 7.8399006573664725,
"formula_full": "Sr4 Nd2 Ta2 Cu4 O16",
"formula_reduced": "Sr2NdTa(CuO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -213.3112156,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:18.854000Z",
"spacegroup": 12
},
{
"id": "mp-1208759",
"created_at": "2022-09-04T14:40:28.420387Z",
"structure_string": "Sr4 Nd2 Ta2 O12\n1.0\n4.824520 0.000000 -3.390874\n0.000000 6.077152 0.000000\n4.833351 0.000000 6.920097\nSr Nd Ta O\n4 2 2 12\ndirect\n0.011881 0.454404 0.253337 Sr\n0.988119 0.545596 0.746663 Sr\n0.488119 0.954404 0.246663 Sr\n0.511881 0.045596 0.753337 Sr\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.906086 0.037385 0.228657 O\n0.093914 0.962615 0.771343 O\n0.593914 0.537385 0.271343 O\n0.406086 0.462615 0.728657 O\n0.182929 0.727278 0.056078 O\n0.817071 0.272722 0.943922 O\n0.317071 0.227278 0.443922 O\n0.682929 0.772722 0.556078 O\n0.276009 0.185779 0.044347 O\n0.723991 0.814221 0.955653 O\n0.223991 0.685779 0.455653 O\n0.776009 0.314221 0.544347 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.548181968535262,
"density_atomic": 0.0661172635622978,
"volume": 302.4928577262633,
"volume_molar": 9.108272840611056,
"formula_full": "Sr4 Nd2 Ta2 O12",
"formula_reduced": "Sr2NdTaO6",
"formula_anonymous": "ABC2D6",
"energy": -169.69944290999996,
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"updated_at": "2021-11-28T01:35:06.846000Z",
"spacegroup": 14
},
{
"id": "mp-1173209",
"created_at": "2022-09-04T14:40:57.943643Z",
"structure_string": "Sr4 Nd3 Ta2 Al5 O21\n1.0\n15.732193 -2.732427 0.000000\n15.732193 2.732427 0.000000\n15.257614 0.000000 4.708848\nSr Nd Ta Al O\n4 3 2 5 21\ndirect\n0.142501 0.142501 0.142501 Sr\n0.857499 0.857499 0.857499 Sr\n0.574424 0.574424 0.574424 Sr\n0.425576 0.425576 0.425576 Sr\n0.289468 0.289468 0.289468 Nd\n0.000000 0.000000 0.000000 Nd\n0.710532 0.710532 0.710532 Nd\n0.785051 0.785051 0.785051 Ta\n0.214949 0.214949 0.214949 Ta\n0.500000 0.500000 0.500000 Al\n0.930836 0.930836 0.930836 Al\n0.642548 0.642548 0.642548 Al\n0.357452 0.357452 0.357452 Al\n0.069164 0.069164 0.069164 Al\n0.148439 0.640318 0.640318 O\n0.640318 0.640318 0.148439 O\n0.851561 0.359682 0.359682 O\n0.359682 0.359682 0.851561 O\n0.640318 0.148439 0.640318 O\n0.577327 0.071818 0.071818 O\n0.071818 0.071818 0.577327 O\n0.359682 0.851561 0.359682 O\n0.282222 0.790421 0.790421 O\n0.790421 0.790421 0.282222 O\n0.071818 0.577327 0.071818 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.790421 0.282222 0.790421 O\n0.717778 0.209579 0.209579 O\n0.209579 0.209579 0.717778 O\n0.500000 0.000000 0.500000 O\n0.422673 0.928182 0.928182 O\n0.928182 0.928182 0.422673 O\n0.209579 0.717778 0.209579 O\n0.928182 0.422673 0.928182 O\n",
"nsites": 35,
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"elements": [
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],
"chemical_system": "Al-Nd-O-Sr-Ta",
"density": 6.628375554868666,
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"volume": 404.8391470423143,
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"formula_full": "Sr4 Nd3 Ta2 Al5 O21",
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"energy": -291.21483866,
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"updated_at": "2021-11-28T01:35:21.601000Z",
"spacegroup": 166
},
{
"id": "mp-1218219",
"created_at": "2022-09-04T14:45:29.689912Z",
"structure_string": "Sr4 Nd4 Co4 Ru4 O24\n1.0\n7.776141 -0.005583 0.000000\n-0.005666 7.843128 0.000000\n0.000000 0.000000 8.032774\nSr Nd Co Ru O\n4 4 4 4 24\ndirect\n0.250000 0.250000 0.249775 Sr\n0.750000 0.750000 0.750225 Sr\n0.250000 0.750000 0.726394 Sr\n0.750000 0.250000 0.273606 Sr\n0.250000 0.750000 0.224009 Nd\n0.750000 0.250000 0.775991 Nd\n0.750000 0.750000 0.254046 Nd\n0.250000 0.250000 0.745954 Nd\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.550786 0.244697 0.538460 O\n0.949214 0.255303 0.538460 O\n0.747351 0.450620 0.019280 O\n0.752649 0.049380 0.019280 O\n0.449214 0.755303 0.461540 O\n0.050786 0.744697 0.461540 O\n0.252649 0.549380 0.980720 O\n0.247351 0.950620 0.980720 O\n0.474745 0.023765 0.258186 O\n0.025255 0.476235 0.258186 O\n0.529711 0.512746 0.756252 O\n0.970289 0.987254 0.756252 O\n0.525255 0.976235 0.741814 O\n0.974745 0.523765 0.741814 O\n0.470289 0.487254 0.243748 O\n0.029711 0.012746 0.243748 O\n0.249664 0.047764 0.533658 O\n0.250336 0.452236 0.533658 O\n0.541726 0.749686 0.038173 O\n0.958274 0.750314 0.038173 O\n0.750336 0.952236 0.466342 O\n0.749664 0.547764 0.466342 O\n0.458274 0.250314 0.961827 O\n0.041726 0.249686 0.961827 O\n",
"nsites": 40,
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],
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"volume": 489.9127618784683,
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"formula_full": "Sr4 Nd4 Co4 Ru4 O24",
"formula_reduced": "SrNdCoRuO6",
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"energy": -303.57388135,
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},
{
"id": "mp-1190834",
"created_at": "2022-09-04T14:42:25.799620Z",
"structure_string": "Sr4 Nd4 Cu4 S12\n1.0\n4.020647 0.000000 0.000000\n0.000000 10.676083 0.000000\n0.000000 0.000000 12.994108\nSr Nd Cu S\n4 4 4 12\ndirect\n0.250000 0.212020 0.997204 Sr\n0.250000 0.712020 0.502796 Sr\n0.750000 0.787980 0.002796 Sr\n0.750000 0.287980 0.497204 Sr\n0.250000 0.482911 0.232724 Nd\n0.250000 0.982911 0.267276 Nd\n0.750000 0.517089 0.767276 Nd\n0.750000 0.017089 0.732724 Nd\n0.250000 0.267146 0.722034 Cu\n0.250000 0.767146 0.777966 Cu\n0.750000 0.732854 0.277966 Cu\n0.750000 0.232854 0.222034 Cu\n0.250000 0.240952 0.325878 S\n0.250000 0.740952 0.174122 S\n0.750000 0.759048 0.674122 S\n0.750000 0.259048 0.825878 S\n0.250000 0.448249 0.619971 S\n0.250000 0.948249 0.880029 S\n0.750000 0.551751 0.380029 S\n0.750000 0.051751 0.119971 S\n0.250000 0.105796 0.600982 S\n0.250000 0.605796 0.899018 S\n0.750000 0.894204 0.399018 S\n0.750000 0.394204 0.100982 S\n",
"nsites": 24,
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],
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"volume": 557.7689814217962,
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"formula_full": "Sr4 Nd4 Cu4 S12",
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"formula_anonymous": "ABCD3",
"energy": -137.71190866,
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"spacegroup": 62
},
{
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{
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{
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}