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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=111",
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"results": [
{
"id": "mp-30084",
"created_at": "2022-09-04T14:44:12.834128Z",
"structure_string": "Al4 Fe2 O8\n1.0\n5.047059 -0.045969 2.951607\n-5.017983 0.005168 2.901292\n-1.638499 -4.773854 2.951331\nAl Fe O\n4 2 8\ndirect\n0.500013 0.000012 0.500004 Al\n0.000015 0.500029 0.499987 Al\n0.000004 0.500017 0.000020 Al\n0.000001 0.999990 0.500018 Al\n0.374964 0.249709 0.875052 Fe\n0.624955 0.750192 0.124852 Fe\n0.203071 0.469438 0.262224 O\n0.231686 0.969494 0.733611 O\n0.237837 0.969497 0.296904 O\n0.233608 0.530522 0.731689 O\n0.762208 0.030568 0.703083 O\n0.766365 0.469491 0.268340 O\n0.796928 0.530517 0.737827 O\n0.768345 0.030523 0.266388 O\n",
"nsites": 14,
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"elements": [
"Al",
"Fe",
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],
"chemical_system": "Al-Fe-O",
"density": 4.115686768641791,
"density_atomic": 0.09982223720697295,
"volume": 140.2493110925994,
"volume_molar": 6.032864949233308,
"formula_full": "Al4 Fe2 O8",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -112.15590881999998,
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"updated_at": "2021-11-28T01:36:29.725000Z",
"spacegroup": 227
},
{
"id": "mp-36465",
"created_at": "2022-09-04T14:39:57.840312Z",
"structure_string": "Al8 Fe4 O16\n1.0\n-2.852646 4.941060 0.000144\n2.937778 1.696312 4.797490\n5.845423 3.374808 -4.772728\nAl Fe O\n8 4 16\ndirect\n0.999982 0.249995 0.135492 Al\n0.500007 0.749999 0.635495 Al\n0.999993 0.750000 0.864505 Al\n0.500018 0.250004 0.364508 Al\n0.999980 0.500001 0.500008 Al\n0.500020 0.999998 0.999992 Al\n0.999980 0.999996 0.500003 Al\n0.500020 0.500003 0.999996 Al\n0.749999 0.250011 0.750000 Fe\n0.750002 0.749994 0.250000 Fe\n0.249998 0.750011 0.250008 Fe\n0.250002 0.249995 0.749999 Fe\n0.999978 0.492091 0.268338 O\n0.500017 0.992080 0.768332 O\n0.999996 0.007922 0.268340 O\n0.500034 0.507917 0.768331 O\n0.999966 0.992082 0.731668 O\n0.500004 0.492077 0.231659 O\n0.999983 0.507919 0.731667 O\n0.500022 0.007908 0.231661 O\n0.235458 0.749999 0.507523 O\n0.735430 0.249998 0.007565 O\n0.764569 0.750001 0.507556 O\n0.264525 0.250001 0.007511 O\n0.235475 0.249998 0.492488 O\n0.735430 0.749997 0.992443 O\n0.764570 0.250001 0.492435 O\n0.264542 0.750000 0.992477 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.165793019078194,
"density_atomic": 0.10103751871350636,
"volume": 277.12477856264945,
"volume_molar": 5.9603015163860915,
"formula_full": "Al8 Fe4 O16",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -222.51503524,
"energy_per_atom": -7.946965544285715,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -202.49903524,
"band_gap": 2.9315,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.650000Z",
"spacegroup": 74
},
{
"id": "mp-531674",
"created_at": "2022-09-04T14:44:03.246153Z",
"structure_string": "Al28 Fe14 O56\n1.0\n5.061534 0.021589 2.909110\n1.707532 4.764863 2.909110\n-0.023831 -0.016851 40.765190\nAl Fe O\n28 14 56\ndirect\n0.136230 0.136230 0.014936 Al\n0.507862 0.507862 0.997458 Al\n0.499545 0.499545 0.071395 Al\n0.494924 0.998577 0.215269 Al\n0.491315 0.491315 0.145355 Al\n0.494086 0.494086 0.215274 Al\n0.500166 0.000115 0.357199 Al\n0.862923 0.862923 0.127869 Al\n0.497887 0.497887 0.286028 Al\n0.998577 0.494924 0.215269 Al\n0.499483 0.499483 0.357389 Al\n0.499588 0.999665 0.499929 Al\n0.499729 0.499729 0.428593 Al\n0.000115 0.500166 0.357199 Al\n0.498725 0.498725 0.500303 Al\n0.503586 0.002732 0.643037 Al\n0.501125 0.501125 0.571480 Al\n0.999665 0.499588 0.499929 Al\n0.504426 0.504426 0.642435 Al\n0.998754 0.498508 0.785563 Al\n0.498508 0.998754 0.785563 Al\n0.500412 0.500412 0.714257 Al\n0.002732 0.503586 0.643037 Al\n0.498325 0.498325 0.785772 Al\n0.504280 0.000692 0.927545 Al\n0.501288 0.501288 0.856806 Al\n0.505073 0.505073 0.927565 Al\n0.000692 0.504280 0.927545 Al\n0.126223 0.126223 0.159553 Fe\n0.499516 0.999513 0.071411 Fe\n0.119616 0.119616 0.305074 Fe\n0.999513 0.499516 0.071411 Fe\n0.123552 0.123552 0.446627 Fe\n0.127815 0.127815 0.589250 Fe\n0.874435 0.874435 0.267553 Fe\n0.125100 0.125100 0.731717 Fe\n0.874406 0.874406 0.411006 Fe\n0.124801 0.124801 0.875223 Fe\n0.875587 0.875587 0.553614 Fe\n0.876624 0.876624 0.696561 Fe\n0.878521 0.878521 0.837893 Fe\n0.873001 0.873001 0.983259 Fe\n0.277687 0.277687 0.028113 O\n0.281254 0.281254 0.099902 O\n0.280043 0.749323 0.032003 O\n0.749323 0.280043 0.032003 O\n0.258857 0.258857 0.182699 O\n0.249783 0.718970 0.110824 O\n0.718970 0.249783 0.110824 O\n0.253571 0.699896 0.182970 O\n0.261444 0.261444 0.244608 O\n0.717766 0.717766 0.042919 O\n0.699896 0.253571 0.182970 O\n0.721430 0.721430 0.114700 O\n0.266407 0.266407 0.323566 O\n0.298726 0.734220 0.247304 O\n0.734220 0.298726 0.247304 O\n0.266370 0.701691 0.323691 O\n0.740040 0.740040 0.182529 O\n0.266193 0.266193 0.386163 O\n0.701691 0.266370 0.323691 O\n0.730571 0.730571 0.248072 O\n0.266043 0.266043 0.466368 O\n0.297308 0.737124 0.390337 O\n0.737124 0.297308 0.390337 O\n0.734127 0.734127 0.327859 O\n0.265455 0.265455 0.528964 O\n0.265676 0.702653 0.466502 O\n0.733831 0.733831 0.390734 O\n0.702653 0.265676 0.466502 O\n0.267435 0.267435 0.609723 O\n0.296912 0.733772 0.533627 O\n0.733772 0.296912 0.533627 O\n0.270914 0.270914 0.671760 O\n0.268593 0.705983 0.609215 O\n0.732011 0.732011 0.471083 O\n0.705983 0.268593 0.609215 O\n0.735316 0.735316 0.533180 O\n0.265939 0.265939 0.751935 O\n0.299422 0.739462 0.676059 O\n0.739462 0.299422 0.676059 O\n0.737880 0.737880 0.613908 O\n0.264556 0.264556 0.814984 O\n0.261316 0.701942 0.752637 O\n0.701942 0.261316 0.752637 O\n0.734185 0.734185 0.677073 O\n0.268513 0.268513 0.894780 O\n0.296802 0.732498 0.819271 O\n0.259117 0.259117 0.960301 O\n0.732498 0.296802 0.819271 O\n0.730910 0.730910 0.756770 O\n0.265099 0.700514 0.895537 O\n0.700514 0.265099 0.895537 O\n0.732838 0.732838 0.819074 O\n0.299276 0.745575 0.959867 O\n0.745575 0.299276 0.959867 O\n0.737722 0.737722 0.898258 O\n0.740307 0.740307 0.960135 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.114008729588097,
"density_atomic": 0.09978153789677845,
"volume": 982.1456159693449,
"volume_molar": 6.035325659371734,
"formula_full": "Al28 Fe14 O56",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -782.9004294700001,
"energy_per_atom": -7.988779892551021,
"energy_above_hull": null,
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"energy_uncorrected": -712.84442947,
"band_gap": 2.8223000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 40.0919267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.460000Z",
"spacegroup": 12
},
{
"id": "mp-530567",
"created_at": "2022-09-04T14:46:10.208545Z",
"structure_string": "Al24 Fe12 O48\n1.0\n5.047901 0.006298 2.911874\n1.684511 4.764792 2.918900\n-0.051593 0.017591 35.043779\nAl Fe O\n24 12 48\ndirect\n0.495098 0.496704 0.083434 Al\n0.495820 0.009175 0.083329 Al\n0.007765 0.498072 0.083087 Al\n0.497580 0.493881 0.251034 Al\n0.500225 0.499939 0.333238 Al\n0.498644 0.002335 0.250775 Al\n0.881610 0.881765 0.142843 Al\n0.004527 0.494969 0.251032 Al\n0.500886 0.502733 0.416160 Al\n0.500660 0.500046 0.499689 Al\n0.501077 0.001544 0.416346 Al\n0.000763 0.502661 0.416245 Al\n0.498163 0.499733 0.583322 Al\n0.500666 0.500580 0.666439 Al\n0.499351 0.999907 0.582929 Al\n0.999926 0.499775 0.582967 Al\n0.500118 0.497943 0.750054 Al\n0.005571 0.498835 0.915969 Al\n0.501426 0.501153 0.832497 Al\n0.501258 0.999187 0.749787 Al\n0.001740 0.497792 0.750152 Al\n0.497481 0.499717 0.916046 Al\n0.496237 0.006840 0.916256 Al\n0.876984 0.877722 0.978027 Al\n0.122012 0.123261 0.022338 Fe\n0.121772 0.120499 0.189336 Fe\n0.496019 0.497630 0.168236 Fe\n0.122535 0.123465 0.355425 Fe\n0.124766 0.124891 0.520547 Fe\n0.880468 0.879551 0.309900 Fe\n0.125637 0.125637 0.687290 Fe\n0.123536 0.123778 0.854614 Fe\n0.875770 0.876327 0.478483 Fe\n0.874053 0.876926 0.645620 Fe\n0.873341 0.873850 0.813212 Fe\n0.501921 0.501816 0.999579 Fe\n0.255781 0.257310 0.046785 O\n0.259678 0.263441 0.118823 O\n0.250962 0.709816 0.048072 O\n0.708283 0.251607 0.048369 O\n0.248657 0.245263 0.216605 O\n0.270328 0.759031 0.119135 O\n0.746612 0.747040 0.043594 O\n0.756589 0.271329 0.119453 O\n0.263136 0.257756 0.286386 O\n0.248318 0.706074 0.216967 O\n0.707925 0.246470 0.216713 O\n0.754698 0.756656 0.119867 O\n0.305040 0.732071 0.288703 O\n0.264099 0.266460 0.378249 O\n0.753495 0.751961 0.207546 O\n0.733693 0.303531 0.288851 O\n0.266244 0.267751 0.450760 O\n0.265890 0.702478 0.377647 O\n0.701262 0.266144 0.378162 O\n0.732727 0.730139 0.289161 O\n0.265552 0.266215 0.544024 O\n0.297738 0.736266 0.455588 O\n0.735345 0.736724 0.382032 O\n0.735884 0.298325 0.455582 O\n0.265355 0.262420 0.617298 O\n0.263393 0.701813 0.544644 O\n0.733466 0.733661 0.455972 O\n0.702004 0.263680 0.544622 O\n0.265131 0.264693 0.711226 O\n0.295638 0.733240 0.622829 O\n0.731973 0.733790 0.549398 O\n0.732742 0.297506 0.622403 O\n0.266473 0.262228 0.784175 O\n0.266085 0.701878 0.711005 O\n0.703121 0.264487 0.711235 O\n0.733479 0.734119 0.622372 O\n0.266704 0.269569 0.876819 O\n0.296692 0.732894 0.788893 O\n0.736407 0.730018 0.716383 O\n0.734037 0.294126 0.789625 O\n0.268264 0.702449 0.876317 O\n0.264264 0.266309 0.950738 O\n0.700973 0.268744 0.876884 O\n0.736444 0.732323 0.789084 O\n0.258558 0.760840 0.952742 O\n0.727086 0.730547 0.885682 O\n0.760311 0.259638 0.952678 O\n0.758058 0.758538 0.953667 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Al-Fe-O",
"density": 4.108099098205873,
"density_atomic": 0.0996382051654985,
"volume": 843.0501117565946,
"volume_molar": 6.044007667538028,
"formula_full": "Al24 Fe12 O48",
"formula_reduced": "Al2FeO4",
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"energy": -670.12620284,
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"updated_at": "2021-11-28T01:37:17.231000Z",
"spacegroup": 156
},
{
"id": "mp-530513",
"created_at": "2022-09-04T14:44:18.763792Z",
"structure_string": "Al16 Fe8 O32\n1.0\n5.033376 0.000000 2.906021\n1.677791 4.745512 2.906021\n-0.071061 -0.050248 23.371247\nAl Fe O\n16 8 32\ndirect\n0.006742 0.496178 0.125225 Al\n0.496178 0.496178 0.125225 Al\n0.001619 0.495960 0.376615 Al\n0.496178 0.006742 0.125225 Al\n0.495960 0.495960 0.376615 Al\n0.000356 0.501030 0.624396 Al\n0.880790 0.880790 0.214407 Al\n0.500312 0.500312 0.499766 Al\n0.495960 0.001619 0.376615 Al\n0.501030 0.501030 0.624396 Al\n0.008011 0.499059 0.873468 Al\n0.502878 0.502878 0.747842 Al\n0.501030 0.000356 0.624396 Al\n0.499059 0.499059 0.873468 Al\n0.499059 0.008011 0.873468 Al\n0.877638 0.877638 0.966771 Al\n0.124259 0.124259 0.031806 Fe\n0.120651 0.120651 0.284512 Fe\n0.499369 0.499369 0.000473 Fe\n0.496682 0.496682 0.252489 Fe\n0.123233 0.123233 0.532575 Fe\n0.127469 0.127469 0.779398 Fe\n0.877773 0.877773 0.466670 Fe\n0.872289 0.872289 0.720783 Fe\n0.250536 0.250536 0.072939 O\n0.260465 0.260465 0.179651 O\n0.250536 0.707173 0.072939 O\n0.707173 0.250536 0.072939 O\n0.245537 0.245537 0.324929 O\n0.269268 0.754647 0.180360 O\n0.754647 0.269268 0.180360 O\n0.261341 0.261341 0.428994 O\n0.744586 0.744586 0.066561 O\n0.245537 0.709209 0.324929 O\n0.754647 0.754647 0.180360 O\n0.709209 0.245537 0.324929 O\n0.266214 0.266214 0.565862 O\n0.303412 0.732498 0.432898 O\n0.751282 0.751282 0.311539 O\n0.732498 0.303412 0.432898 O\n0.267127 0.267127 0.674654 O\n0.266214 0.704126 0.565862 O\n0.732498 0.732498 0.432898 O\n0.704126 0.266214 0.565862 O\n0.268873 0.268873 0.814613 O\n0.297058 0.735984 0.682744 O\n0.735973 0.735973 0.573020 O\n0.266394 0.266394 0.925204 O\n0.735984 0.297058 0.682744 O\n0.268873 0.703802 0.814613 O\n0.735984 0.735984 0.682744 O\n0.703802 0.268873 0.814613 O\n0.259837 0.759221 0.930430 O\n0.727400 0.727400 0.829450 O\n0.759221 0.259837 0.930430 O\n0.759221 0.759221 0.930430 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Al-Fe-O",
"density": 4.125120447213567,
"density_atomic": 0.10005104249587422,
"volume": 559.7143078475095,
"volume_molar": 6.0190684772208485,
"formula_full": "Al16 Fe8 O32",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -439.55605348,
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"updated_at": "2021-11-28T01:36:36.221000Z",
"spacegroup": 160
},
{
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"formula_full": "Al4 Fe2 P4 O32",
"formula_reduced": "Al2Fe(PO8)2",
"formula_anonymous": "AB2C2D16",
"energy": -267.83811752,
"energy_per_atom": -6.3770980361904765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.32611752,
"band_gap": 0.3354,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0013506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.422000Z",
"spacegroup": 2
}
]
}