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{
"id": "mp-1249497",
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"structure_string": "Sr4 Nb3 P1 O14\n1.0\n4.027708 -0.005568 -0.583947\n-0.037270 5.784972 -0.185644\n-0.049898 -0.438226 13.316259\nSr Nb P O\n4 3 1 14\ndirect\n0.294485 0.069187 0.613104 Sr\n0.722929 0.558147 0.431159 Sr\n0.443775 0.436685 0.879294 Sr\n0.554317 0.957635 0.107382 Sr\n0.168441 0.018347 0.330656 Nb\n0.054751 0.459537 0.111641 Nb\n0.947632 0.931612 0.881014 Nb\n0.738256 0.561700 0.668611 P\n0.454622 0.897795 0.895253 O\n0.548722 0.434820 0.092677 O\n0.914775 0.610191 0.785666 O\n0.093419 0.171238 0.185733 O\n0.780030 0.778572 0.609144 O\n0.209505 0.294082 0.409640 O\n0.217945 0.815033 0.436315 O\n0.818188 0.348614 0.598889 O\n0.997000 0.190045 0.980908 O\n0.004179 0.678646 0.999724 O\n0.890661 0.109321 0.772081 O\n0.107507 0.694389 0.214599 O\n0.383639 0.516476 0.688398 O\n0.655198 0.988210 0.308066 O\n",
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{
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"structure_string": "Sr4 Nb3 P1 O14\n1.0\n4.005621 -0.014709 -0.595181\n-0.049564 5.734127 -0.180240\n-0.052432 -0.441607 13.547544\nSr Nb P O\n4 3 1 14\ndirect\n0.297213 0.051060 0.596654 Sr\n0.708161 0.553033 0.417898 Sr\n0.421405 0.471007 0.901389 Sr\n0.536370 0.955091 0.079302 Sr\n0.839885 0.525061 0.683123 Nb\n0.161091 0.004245 0.324513 Nb\n0.061420 0.442250 0.127736 Nb\n0.850623 0.010691 0.861480 P\n0.485262 0.984494 0.875044 O\n0.552004 0.404629 0.102284 O\n0.937967 0.753944 0.821501 O\n0.088075 0.118906 0.175832 O\n0.800897 0.778799 0.606553 O\n0.199556 0.286859 0.398515 O\n0.218254 0.812927 0.436180 O\n0.790678 0.301378 0.575070 O\n0.022338 0.120889 0.965625 O\n0.010442 0.638179 0.017780 O\n0.890588 0.197945 0.783523 O\n0.118877 0.644971 0.238061 O\n0.355885 0.492130 0.706415 O\n0.652984 0.971757 0.305574 O\n",
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{
"id": "mp-10339",
"created_at": "2022-09-04T14:40:03.937432Z",
"structure_string": "Sr4 Nb4 O12\n1.0\n5.751654 0.000000 0.000000\n0.000000 5.754906 0.000000\n0.000000 0.000000 8.196620\nSr Nb O\n4 4 12\ndirect\n0.000262 0.982530 0.750000 Sr\n0.499738 0.482530 0.750000 Sr\n0.500262 0.517470 0.250000 Sr\n0.999738 0.017470 0.250000 Sr\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.718927 0.280882 0.481102 O\n0.781073 0.780882 0.018898 O\n0.218927 0.219118 0.518898 O\n0.281073 0.719118 0.981102 O\n0.281073 0.719118 0.518898 O\n0.218927 0.219118 0.981102 O\n0.781073 0.780882 0.481102 O\n0.718927 0.280882 0.018898 O\n0.037692 0.494287 0.250000 O\n0.462308 0.994287 0.250000 O\n0.537692 0.005713 0.750000 O\n0.962308 0.505713 0.750000 O\n",
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},
{
"id": "mp-1173150",
"created_at": "2022-09-04T14:44:41.571291Z",
"structure_string": "Sr4 Nb4 O12\n1.0\n5.754178 0.000000 0.000000\n0.000000 5.740731 0.000000\n0.000000 0.000000 8.228871\nSr Nb O\n4 4 12\ndirect\n0.000000 0.000000 0.999327 Sr\n0.000000 0.000000 0.497426 Sr\n0.500000 0.500000 0.502574 Sr\n0.500000 0.500000 0.000673 Sr\n0.500000 0.000000 0.249969 Nb\n0.500000 0.000000 0.750233 Nb\n0.000000 0.500000 0.249767 Nb\n0.000000 0.500000 0.750031 Nb\n0.281206 0.281868 0.249650 O\n0.500000 0.000000 0.500116 O\n0.718318 0.718180 0.750077 O\n0.781206 0.218132 0.750350 O\n0.000000 0.500000 0.999847 O\n0.000000 0.500000 0.499884 O\n0.218318 0.781820 0.249923 O\n0.281682 0.281820 0.750077 O\n0.500000 0.000000 0.000153 O\n0.718794 0.718132 0.249650 O\n0.781682 0.218180 0.249923 O\n0.218794 0.781868 0.750350 O\n",
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"formula_full": "Sr4 Nb4 O12",
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},
{
"id": "mp-3870",
"created_at": "2022-09-04T14:41:45.210471Z",
"structure_string": "Sr4 Nb4 O14\n1.0\n2.000818 -13.672074 0.000000\n2.000818 13.672074 0.000000\n0.000000 0.000000 5.827780\nSr Nb O\n4 4 14\ndirect\n0.290871 0.709129 0.039792 Sr\n0.709129 0.290871 0.539792 Sr\n0.449065 0.550935 0.475816 Sr\n0.550935 0.449065 0.975816 Sr\n0.838824 0.161176 0.504357 Nb\n0.161176 0.838824 0.004357 Nb\n0.058475 0.941525 0.472793 Nb\n0.941525 0.058475 0.972793 Nb\n0.451601 0.548399 0.938725 O\n0.548399 0.451601 0.438725 O\n0.907765 0.092235 0.663573 O\n0.092235 0.907765 0.163573 O\n0.800729 0.199271 0.766991 O\n0.199271 0.800729 0.266991 O\n0.214478 0.785522 0.792606 O\n0.785522 0.214478 0.292606 O\n0.991483 0.008517 0.217431 O\n0.008517 0.991483 0.717431 O\n0.888809 0.111191 0.171465 O\n0.111191 0.888809 0.671465 O\n0.349525 0.650475 0.466571 O\n0.650475 0.349525 0.966571 O\n",
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},
{
"id": "mp-1218550",
"created_at": "2022-09-04T14:39:35.375802Z",
"structure_string": "Sr4 Nb5 O15\n1.0\n2.872587 8.613269 0.000000\n-2.872587 8.613269 0.000000\n0.000000 1.913363 6.766157\nSr Nb O\n4 5 15\ndirect\n0.598147 0.598147 0.605448 Sr\n0.198051 0.198051 0.198840 Sr\n0.801949 0.801949 0.801160 Sr\n0.401853 0.401853 0.394552 Sr\n0.801988 0.801988 0.295754 Nb\n0.597670 0.597670 0.100228 Nb\n0.198012 0.198012 0.704246 Nb\n0.402330 0.402330 0.899772 Nb\n0.000000 0.000000 0.500000 Nb\n0.102779 0.589140 0.102679 O\n0.897221 0.410860 0.897321 O\n0.500000 0.000000 0.500000 O\n0.692166 0.205410 0.691837 O\n0.307834 0.794590 0.308163 O\n0.000000 0.500000 0.500000 O\n0.794590 0.307834 0.308163 O\n0.410860 0.897221 0.897321 O\n0.589140 0.102779 0.102679 O\n0.205410 0.692166 0.691837 O\n0.897225 0.897225 0.410118 O\n0.700139 0.700139 0.200383 O\n0.299861 0.299861 0.799617 O\n0.500000 0.500000 0.000000 O\n0.102775 0.102775 0.589882 O\n",
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{
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{
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"structure_string": "Sr4 Nb8 O24\n1.0\n5.657940 0.000000 0.000000\n0.000000 7.850032 0.000000\n0.000000 0.060675 11.219926\nSr Nb O\n4 8 24\ndirect\n0.464787 0.249914 0.960215 Sr\n0.964787 0.750086 0.539785 Sr\n0.535213 0.750086 0.039785 Sr\n0.035213 0.249914 0.460215 Sr\n0.523872 0.014308 0.356204 Nb\n0.023872 0.985692 0.143796 Nb\n0.476128 0.985692 0.643796 Nb\n0.976128 0.014308 0.856204 Nb\n0.533234 0.526035 0.357709 Nb\n0.033234 0.473965 0.142291 Nb\n0.466766 0.473965 0.642291 Nb\n0.966766 0.526035 0.857709 Nb\n0.642148 0.751601 0.371834 O\n0.142148 0.248399 0.128166 O\n0.357852 0.248399 0.628166 O\n0.857852 0.751601 0.871834 O\n0.463915 0.250762 0.353958 O\n0.963915 0.749238 0.146042 O\n0.536085 0.749238 0.646042 O\n0.036085 0.250762 0.853958 O\n0.643781 0.447569 0.786266 O\n0.143781 0.552431 0.713734 O\n0.356219 0.552431 0.213734 O\n0.856219 0.447569 0.286266 O\n0.779117 0.033775 0.025267 O\n0.279117 0.966225 0.474733 O\n0.220883 0.966225 0.974733 O\n0.720883 0.033775 0.525267 O\n0.721614 0.466350 0.525267 O\n0.221614 0.533650 0.974733 O\n0.278386 0.533650 0.474733 O\n0.778386 0.466350 0.025267 O\n0.638128 0.048812 0.787420 O\n0.138128 0.951188 0.712580 O\n0.361872 0.951188 0.212580 O\n0.861872 0.048812 0.287420 O\n",
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},
{
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"structure_string": "Sr4 Nd1 Mn5 O15\n1.0\n2.742368 8.243758 0.000000\n-2.742368 8.243758 0.000000\n0.000000 1.837870 6.457647\nSr Nd Mn O\n4 1 5 15\ndirect\n0.899454 0.899454 0.899625 Sr\n0.300224 0.300224 0.299461 Sr\n0.699776 0.699776 0.700539 Sr\n0.100546 0.100546 0.100375 Sr\n0.500000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Mn\n0.700376 0.700376 0.199061 Mn\n0.100605 0.100605 0.599736 Mn\n0.899395 0.899395 0.400264 Mn\n0.299624 0.299624 0.800939 Mn\n0.207449 0.695400 0.207374 O\n0.400731 0.887935 0.401883 O\n0.792551 0.304600 0.792626 O\n0.599269 0.112065 0.598117 O\n0.000000 0.500000 0.000000 O\n0.201044 0.201044 0.695494 O\n0.402574 0.402574 0.891784 O\n0.798956 0.798956 0.304506 O\n0.597426 0.597426 0.108216 O\n0.000000 0.000000 0.500000 O\n0.304600 0.792551 0.792626 O\n0.500000 0.000000 0.000000 O\n0.887935 0.400731 0.401883 O\n0.695400 0.207449 0.207374 O\n0.112065 0.599269 0.598117 O\n",
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},
{
"id": "mp-23093",
"created_at": "2022-09-04T14:46:16.440363Z",
"structure_string": "Sr4 Nd2 Bi2 O12\n1.0\n6.196978 0.000000 0.000000\n0.000000 6.022121 0.000000\n0.000000 5.978959 8.617001\nSr Nd Bi O\n4 2 2 12\ndirect\n0.047403 0.762879 0.751063 Sr\n0.547403 0.237121 0.748937 Sr\n0.952597 0.237121 0.248937 Sr\n0.452597 0.762879 0.251063 Sr\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.193944 0.232859 0.052906 O\n0.693944 0.767141 0.447094 O\n0.806056 0.767141 0.947094 O\n0.306056 0.232859 0.552906 O\n0.715973 0.129663 0.059680 O\n0.215973 0.870337 0.440320 O\n0.284027 0.870337 0.940320 O\n0.784027 0.129663 0.559680 O\n0.543543 0.341851 0.262995 O\n0.043543 0.658149 0.237005 O\n0.456457 0.658149 0.737005 O\n0.956457 0.341851 0.762995 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Nd-O-Sr",
"density": 6.449073226776376,
"density_atomic": 0.06219341733452399,
"volume": 321.5774411048139,
"volume_molar": 9.682923077868995,
"formula_full": "Sr4 Nd2 Bi2 O12",
"formula_reduced": "Sr2NdBiO6",
"formula_anonymous": "ABC2D6",
"energy": -139.16512746,
"energy_per_atom": -6.958256373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -130.92112746,
"band_gap": 1.7139000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.31e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.925000Z",
"spacegroup": 14
},
{
"id": "mp-1218798",
"created_at": "2022-09-04T14:44:41.288104Z",
"structure_string": "Sr4 Nd2 Fe6 O18\n1.0\n2.788780 4.786563 0.000000\n-2.788780 4.786563 0.000000\n0.000000 0.005102 13.490564\nSr Nd Fe O\n4 2 6 18\ndirect\n0.330591 0.335811 0.416719 Sr\n0.664189 0.669409 0.083281 Sr\n0.335811 0.330591 0.916719 Sr\n0.669409 0.664189 0.583281 Sr\n0.999705 0.000295 0.750000 Nd\n0.000295 0.999705 0.250000 Nd\n0.333895 0.332792 0.665861 Fe\n0.666105 0.667208 0.334139 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.332792 0.333895 0.165861 Fe\n0.667208 0.666105 0.834139 Fe\n0.118583 0.205527 0.088554 O\n0.441875 0.558125 0.750000 O\n0.794473 0.881417 0.411446 O\n0.205527 0.118583 0.588554 O\n0.558125 0.441875 0.250000 O\n0.881417 0.794473 0.911446 O\n0.013875 0.534347 0.255995 O\n0.344961 0.847946 0.920725 O\n0.692799 0.173355 0.594197 O\n0.465653 0.986125 0.244005 O\n0.826645 0.307201 0.905803 O\n0.152054 0.655039 0.579275 O\n0.847946 0.344961 0.420725 O\n0.173355 0.692799 0.094197 O\n0.534347 0.013875 0.755995 O\n0.307201 0.826645 0.405803 O\n0.655039 0.152054 0.079275 O\n0.986125 0.465653 0.744005 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Fe-Nd-O-Sr",
"density": 5.818597275944798,
"density_atomic": 0.08329580272439054,
"volume": 360.16220528258924,
"volume_molar": 7.22982498881256,
"formula_full": "Sr4 Nd2 Fe6 O18",
"formula_reduced": "Sr2Nd(FeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -228.4967431,
"energy_per_atom": -7.616558103333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -202.5947431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0047801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.075000Z",
"spacegroup": 15
},
{
"id": "mp-1173259",
"created_at": "2022-09-04T14:42:26.061780Z",
"structure_string": "Sr4 Nd2 Ga2 Cu4 O14\n1.0\n5.298913 -0.040327 -1.412848\n-0.368676 5.386376 -1.516146\n0.424788 0.579259 12.201387\nSr Nd Ga Cu O\n4 2 2 4 14\ndirect\n0.152469 0.176168 0.305105 Sr\n0.331695 0.369541 0.692829 Sr\n0.651112 0.637013 0.305552 Sr\n0.836928 0.829861 0.694331 Sr\n0.497447 0.494895 0.000211 Nd\n0.998234 0.996085 0.001129 Nd\n0.219143 0.823530 0.501437 Ga\n0.717145 0.183845 0.495925 Ga\n0.076882 0.575966 0.150119 Cu\n0.920785 0.419472 0.852600 Cu\n0.580748 0.076956 0.157063 Cu\n0.417324 0.918607 0.846219 Cu\n0.814400 0.324363 0.131881 O\n0.674753 0.670002 0.868417 O\n0.307267 0.308224 0.130726 O\n0.324910 0.810533 0.137153 O\n0.173065 0.683347 0.871034 O\n0.181644 0.183606 0.864018 O\n0.825588 0.819427 0.136873 O\n0.217499 0.625592 0.358878 O\n0.354888 0.779357 0.647583 O\n0.375501 0.128262 0.500316 O\n0.686192 0.172640 0.866970 O\n0.704231 0.224597 0.348801 O\n0.862861 0.387605 0.635238 O\n0.873490 0.880506 0.499595 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Ga",
"Cu",
"O"
],
"chemical_system": "Cu-Ga-Nd-O-Sr",
"density": 5.85659148921938,
"density_atomic": 0.07297550415078932,
"volume": 356.28393804962536,
"volume_molar": 8.252277021007554,
"formula_full": "Sr4 Nd2 Ga2 Cu4 O14",
"formula_reduced": "Sr2NdGaCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -172.03751589,
"energy_per_atom": -6.61682753423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -162.41951589,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0119611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.918000Z",
"spacegroup": 1
}
]
}