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{
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"structure_string": "Mg3 Cu1 Sn2 S8\n1.0\n-3.713840 3.801431 5.254941\n3.713840 -3.801431 5.254941\n3.713840 3.801431 -5.254941\nMg Cu Sn S\n3 1 2 8\ndirect\n0.984881 0.984881 0.000000 Mg\n0.375512 0.625792 0.250280 Mg\n0.375512 0.125232 0.749720 Mg\n0.763536 0.263536 0.500000 Cu\n0.873632 0.624541 0.249091 Sn\n0.375450 0.624541 0.750909 Sn\n0.131812 0.871100 0.739288 S\n0.131812 0.392523 0.260712 S\n0.595007 0.864395 0.730612 S\n0.133784 0.864395 0.269388 S\n0.622937 0.374408 0.751470 S\n0.622937 0.871467 0.248530 S\n0.140267 0.381594 0.758673 S\n0.622922 0.381594 0.241327 S\n",
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{
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{
"id": "mp-18833",
"created_at": "2022-09-04T14:46:23.404850Z",
"structure_string": "Sr3 Cr2 O8\n1.0\n5.202755 -0.020050 5.419391\n2.168322 4.771805 5.415526\n-0.019676 -0.019027 7.519553\nSr Cr O\n3 2 8\ndirect\n0.795589 0.798886 0.796806 Sr\n0.204363 0.201121 0.203237 Sr\n0.999842 0.999962 0.000204 Sr\n0.593595 0.594769 0.593909 Cr\n0.406281 0.405256 0.406189 Cr\n0.273682 0.263614 0.767587 O\n0.269517 0.765582 0.267371 O\n0.768037 0.264895 0.272279 O\n0.231923 0.734921 0.727780 O\n0.726292 0.736514 0.232452 O\n0.316704 0.330750 0.319038 O\n0.683884 0.669329 0.680314 O\n0.730293 0.234400 0.732833 O\n",
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{
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"structure_string": "Ba1 Mg6 B1\n1.0\n2.958667 -7.368699 0.000000\n2.958667 7.368699 0.000000\n0.000000 0.000000 4.723426\nBa Mg B\n1 6 1\ndirect\n0.795563 0.204437 0.500000 Ba\n0.299951 0.190637 0.500000 Mg\n0.809363 0.700049 0.500000 Mg\n0.190608 0.344804 0.000000 Mg\n0.655196 0.809392 0.000000 Mg\n0.624583 0.375417 0.000000 Mg\n0.196625 0.803375 0.000000 Mg\n0.428115 0.571885 0.500000 B\n",
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{
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"structure_string": "Mn1 Nb1 As1\n1.0\n0.000000 2.984645 2.984645\n2.984645 0.000000 2.984645\n2.984645 2.984645 0.000000\nMn Nb As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 As\n",
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{
"id": "mp-1233187",
"created_at": "2022-09-04T14:46:23.351319Z",
"structure_string": "Sr2 Ca1 Ti6 N2 O11\n1.0\n0.001677 3.874822 0.011877\n-7.171912 1.933083 0.409011\n-1.879401 -0.050599 9.945279\nSr Ca Ti N O\n2 1 6 2 11\ndirect\n0.502809 0.934587 0.822721 Sr\n0.487022 0.012602 0.474065 Sr\n0.446891 0.051578 0.139307 Ca\n0.117260 0.713091 0.059805 Ti\n0.145024 0.665559 0.392071 Ti\n0.200944 0.550923 0.724557 Ti\n0.750116 0.453548 0.237849 Ti\n0.800213 0.353518 0.576881 Ti\n0.836333 0.276314 0.927050 Ti\n0.209994 0.533405 0.243753 N\n0.818421 0.315933 0.098763 N\n0.013444 0.917358 0.297847 O\n0.094965 0.772545 0.591682 O\n0.136090 0.674443 0.884809 O\n0.605078 0.738506 0.088568 O\n0.658461 0.637301 0.422011 O\n0.730721 0.490781 0.746829 O\n0.273418 0.406169 0.560517 O\n0.341140 0.266950 0.885101 O\n0.853314 0.256390 0.405348 O\n0.910668 0.114724 0.683666 O\n0.975000 0.998787 0.991495 O\n",
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{
"id": "mp-1190011",
"created_at": "2022-09-04T14:46:23.352149Z",
"structure_string": "Ho12 Os4\n1.0\n6.301451 0.000000 0.000000\n0.000000 7.373791 0.000000\n0.000000 0.000000 9.050266\nHo Os\n12 4\ndirect\n0.332065 0.676185 0.063150 Ho\n0.167935 0.176185 0.436850 Ho\n0.667935 0.323815 0.563150 Ho\n0.832065 0.823815 0.936850 Ho\n0.667935 0.323815 0.936850 Ho\n0.832065 0.823815 0.563150 Ho\n0.332065 0.676185 0.436850 Ho\n0.167935 0.176185 0.063150 Ho\n0.868453 0.539033 0.250000 Ho\n0.631547 0.039033 0.250000 Ho\n0.131547 0.460967 0.750000 Ho\n0.368453 0.960967 0.750000 Ho\n0.040792 0.884037 0.250000 Os\n0.459208 0.384037 0.250000 Os\n0.959208 0.115963 0.750000 Os\n0.540792 0.615963 0.750000 Os\n",
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{
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{
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{
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{
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"structure_string": "Ca8 Ti1 Mn7 O23\n1.0\n7.652153 0.000000 0.000000\n0.000000 7.652153 0.000000\n0.000000 0.000000 7.650053\nCa Ti Mn O\n8 1 7 23\ndirect\n0.262726 0.262726 0.251017 Ca\n0.261925 0.261925 0.744220 Ca\n0.262726 0.737274 0.251017 Ca\n0.261925 0.738075 0.744220 Ca\n0.737274 0.262726 0.251017 Ca\n0.738075 0.261925 0.744220 Ca\n0.737274 0.737274 0.251017 Ca\n0.738075 0.738075 0.744220 Ca\n0.000000 0.000000 0.985762 Ti\n0.000000 0.000000 0.498504 Mn\n0.000000 0.500000 0.006177 Mn\n0.000000 0.500000 0.497534 Mn\n0.500000 0.000000 0.006177 Mn\n0.500000 0.000000 0.497534 Mn\n0.500000 0.500000 0.999832 Mn\n0.500000 0.500000 0.499874 Mn\n0.000000 0.000000 0.754626 O\n0.000000 0.500000 0.251234 O\n0.000000 0.500000 0.751208 O\n0.500000 0.000000 0.251234 O\n0.500000 0.000000 0.751208 O\n0.500000 0.500000 0.250474 O\n0.500000 0.500000 0.749832 O\n0.247939 0.000000 0.025597 O\n0.248150 0.000000 0.477434 O\n0.250070 0.500000 0.998152 O\n0.250757 0.500000 0.503278 O\n0.752061 0.000000 0.025597 O\n0.751850 0.000000 0.477434 O\n0.749930 0.500000 0.998152 O\n0.749243 0.500000 0.503278 O\n0.000000 0.247939 0.025597 O\n0.000000 0.248150 0.477434 O\n0.000000 0.752061 0.025597 O\n0.000000 0.751850 0.477434 O\n0.500000 0.250070 0.998152 O\n0.500000 0.250757 0.503278 O\n0.500000 0.749930 0.998152 O\n0.500000 0.749243 0.503278 O\n",
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{
"id": "mp-1349432",
"created_at": "2022-09-04T14:46:23.389726Z",
"structure_string": "Na1 Fe9 Si6 B3 H2 O31\n1.0\n7.619614 0.000000 0.000000\n-2.504826 9.482928 0.000000\n-2.512661 -4.744119 8.211014\nNa Fe Si B H O\n1 9 6 3 2 31\ndirect\n0.249309 0.012458 0.990428 Na\n0.905387 0.338645 0.447641 Fe\n0.579758 0.665425 0.771323 Fe\n0.586805 0.823015 0.998472 Fe\n0.767676 0.190148 0.809554 Fe\n0.349916 0.436833 0.228796 Fe\n0.907815 0.552940 0.659262 Fe\n0.580361 0.002740 0.182662 Fe\n0.581513 0.226699 0.333942 Fe\n0.348798 0.772003 0.560896 Fe\n0.810807 0.815121 0.375742 Si\n0.999563 0.188000 0.191922 Si\n0.187900 0.187510 0.625610 Si\n0.997616 0.807886 0.812829 Si\n0.811459 0.625209 0.185236 Si\n0.188039 0.373298 0.812590 Si\n0.566290 0.999124 0.671604 B\n0.240617 0.674087 0.322426 B\n0.567881 0.329350 0.997849 B\n0.260312 0.617086 0.000760 H\n0.254602 0.999903 0.393560 H\n0.991832 0.000894 0.275073 O\n0.356276 0.560028 0.720956 O\n0.794140 0.439987 0.282218 O\n0.649457 0.143200 0.525914 O\n0.501319 0.852742 0.673101 O\n0.884237 0.727471 0.272692 O\n0.164075 0.276515 0.001788 O\n0.978122 0.195763 0.622421 O\n0.776230 0.798518 0.823455 O\n0.784591 0.384790 0.615480 O\n0.387564 0.612790 0.999585 O\n0.551151 0.999842 0.814939 O\n0.079345 0.282983 0.281559 O\n0.796627 0.719776 0.560364 O\n0.978214 0.375968 0.803930 O\n0.601022 0.624934 0.173464 O\n0.777265 0.004601 0.983216 O\n0.651866 0.477762 0.855557 O\n0.176249 0.525092 0.329141 O\n0.552996 0.188414 0.993120 O\n0.364160 0.814050 0.175872 O\n0.178000 0.676332 0.467418 O\n0.502624 0.326833 0.145468 O\n0.598741 0.823137 0.380672 O\n0.781745 0.182920 0.201980 O\n0.381355 0.000559 0.398026 O\n0.991849 0.724132 0.998770 O\n0.259194 0.266509 0.732476 O\n0.358335 0.281006 0.438960 O\n0.074942 0.717599 0.716950 O\n0.162154 0.997373 0.722334 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Fe",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Fe-H-Na-O-Si",
"density": 3.427276671380882,
"density_atomic": 0.0876458034934056,
"volume": 593.2970881362555,
"volume_molar": 6.8709972639512635,
"formula_full": "Na1 Fe9 Si6 B3 H2 O31",
"formula_reduced": "NaFe9Si6B3H2O31",
"formula_anonymous": "AB2C3D6E9F31",
"energy": -134.64899808,
"energy_per_atom": -2.5894038092307694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.04799808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1951619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.114000Z",
"spacegroup": 1
}
]
}