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{
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"results": [
{
"id": "mp-1210639",
"created_at": "2022-09-04T14:45:24.616281Z",
"structure_string": "Mn5 V2 H4 O12\n1.0\n4.848491 4.901012 0.000000\n-4.848491 4.901012 0.000000\n0.000000 0.879503 5.409975\nMn V H O\n5 2 4 12\ndirect\n0.817672 0.182328 0.500000 Mn\n0.182328 0.817672 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.653133 0.346867 0.000000 Mn\n0.346867 0.653133 0.000000 Mn\n0.687615 0.687615 0.445329 V\n0.312385 0.312385 0.554671 V\n0.366643 0.042078 0.132132 H\n0.633357 0.957922 0.867868 H\n0.957922 0.633357 0.867868 H\n0.042078 0.366643 0.132132 H\n0.516088 0.224792 0.377888 O\n0.483912 0.775208 0.622112 O\n0.775208 0.483912 0.622112 O\n0.224792 0.516088 0.377888 O\n0.278066 0.933104 0.132921 O\n0.721934 0.066896 0.867079 O\n0.066896 0.721934 0.867079 O\n0.933104 0.278066 0.132921 O\n0.871891 0.871891 0.384607 O\n0.128109 0.128109 0.615393 O\n0.625780 0.625780 0.159382 O\n0.374220 0.374220 0.840618 O\n",
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{
"id": "mp-774408",
"created_at": "2022-09-04T14:41:22.066144Z",
"structure_string": "Li10 Mn3 Cr3 Ni2 O16\n1.0\n5.917360 0.000000 0.000000\n-2.910265 5.231901 0.000000\n-0.154820 -0.258231 9.801603\nLi Mn Cr Ni O\n10 3 3 2 16\ndirect\n0.015776 0.994228 0.482471 Li\n0.196587 0.397743 0.062511 Li\n0.355207 0.677349 0.283282 Li\n0.687063 0.336002 0.783272 Li\n0.817087 0.186138 0.563139 Li\n0.400098 0.181575 0.564913 Li\n0.215541 0.813167 0.054058 Li\n0.617884 0.796564 0.057634 Li\n0.802623 0.598307 0.554630 Li\n0.017652 0.011346 0.983482 Li\n0.849201 0.176196 0.286193 Mn\n0.678827 0.830568 0.784406 Mn\n0.846475 0.665655 0.284610 Mn\n0.185397 0.337338 0.786661 Cr\n0.352408 0.171598 0.285869 Cr\n0.183996 0.830858 0.785345 Cr\n0.343214 0.654235 0.530376 Ni\n0.678772 0.335993 0.029524 Ni\n0.341241 0.160993 0.904004 O\n0.168554 0.319015 0.403337 O\n0.531792 0.025390 0.167210 O\n0.030951 0.507634 0.666426 O\n0.181082 0.841325 0.394828 O\n0.852725 0.164195 0.896424 O\n0.505878 0.504621 0.672293 O\n0.521467 0.492996 0.171175 O\n0.328704 0.656965 0.908792 O\n0.673799 0.303900 0.408652 O\n0.505285 0.970011 0.669880 O\n0.999401 0.521669 0.161596 O\n0.685192 0.800896 0.411414 O\n0.852798 0.687710 0.899373 O\n0.042809 0.014063 0.668703 O\n0.021178 0.036124 0.170441 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 4.178539431999093,
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"volume": 303.4482360171753,
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"formula_full": "Li10 Mn3 Cr3 Ni2 O16",
"formula_reduced": "Li10Mn3Cr3(NiO8)2",
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"energy": -236.1530009,
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"spacegroup": 1
},
{
"id": "mp-1247711",
"created_at": "2022-09-04T14:42:23.001692Z",
"structure_string": "Ca8 Mn7 Cr1 O21\n1.0\n7.779132 0.000000 -0.006231\n0.000000 7.748997 0.000000\n-0.006055 0.000000 7.686459\nCa Mn Cr O\n8 7 1 21\ndirect\n0.235061 0.262689 0.245148 Ca\n0.269326 0.267265 0.701323 Ca\n0.235061 0.737311 0.245148 Ca\n0.269326 0.732735 0.701323 Ca\n0.738604 0.258035 0.260107 Ca\n0.754945 0.245953 0.723521 Ca\n0.738604 0.741965 0.260107 Ca\n0.754945 0.754047 0.723521 Ca\n0.007402 0.000000 0.503438 Mn\n0.991275 0.500000 0.009303 Mn\n0.001956 0.500000 0.497857 Mn\n0.494703 0.000000 0.998450 Mn\n0.510422 0.000000 0.480953 Mn\n0.499310 0.500000 0.992055 Mn\n0.505336 0.500000 0.497721 Mn\n0.014943 0.000000 0.990250 Cr\n0.959626 0.000000 0.765299 O\n0.013222 0.500000 0.254851 O\n0.003832 0.500000 0.757282 O\n0.563723 0.000000 0.232229 O\n0.526535 0.000000 0.747411 O\n0.492805 0.500000 0.746440 O\n0.236998 0.000000 0.048172 O\n0.256374 0.000000 0.483373 O\n0.252290 0.500000 0.030333 O\n0.259419 0.500000 0.486709 O\n0.762269 0.000000 0.483928 O\n0.737500 0.500000 0.041961 O\n0.748917 0.500000 0.489265 O\n0.946452 0.207202 0.062079 O\n0.011766 0.248455 0.498541 O\n0.946452 0.792798 0.062079 O\n0.011766 0.751545 0.498541 O\n0.500854 0.253635 0.017975 O\n0.498565 0.255431 0.472666 O\n0.500854 0.746365 0.017975 O\n0.498565 0.744569 0.472666 O\n",
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"elements": [
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],
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"volume": 463.34307287457403,
"volume_molar": 7.5413978514097915,
"formula_full": "Ca8 Mn7 Cr1 O21",
"formula_reduced": "Ca8Mn7CrO21",
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"energy": -286.26877227,
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"spacegroup": 6
},
{
"id": "mp-754847",
"created_at": "2022-09-04T14:43:51.367823Z",
"structure_string": "Fe6 O1 F11\n1.0\n3.418054 4.732549 0.000000\n-3.418054 4.732549 0.000000\n0.000000 2.563693 7.055753\nFe O F\n6 1 11\ndirect\n0.331095 0.331095 0.163208 Fe\n0.663636 0.663636 0.345715 Fe\n0.353675 0.353675 0.665645 Fe\n0.660562 0.660562 0.827997 Fe\n0.003006 0.003006 0.502624 Fe\n0.996606 0.996606 0.998175 Fe\n0.554711 0.554711 0.639015 O\n0.965848 0.363981 0.324863 F\n0.631334 0.041734 0.668628 F\n0.119571 0.119571 0.689833 F\n0.762406 0.762406 0.032398 F\n0.418522 0.418522 0.379323 F\n0.240807 0.240807 0.949535 F\n0.899344 0.899344 0.303877 F\n0.041734 0.631334 0.668628 F\n0.363981 0.965848 0.324863 F\n0.701236 0.291926 0.007836 F\n0.291926 0.701236 0.007836 F\n",
"nsites": 18,
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"elements": [
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"O",
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],
"chemical_system": "F-Fe-O",
"density": 4.074083431560912,
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"volume": 228.26924565811277,
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"formula_full": "Fe6 O1 F11",
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"spacegroup": 8
},
{
"id": "mp-755039",
"created_at": "2022-09-04T14:40:16.978682Z",
"structure_string": "Fe6 O1 F11\n1.0\n3.406904 -3.434340 0.000000\n3.406904 3.434340 0.000000\n0.000000 0.000000 9.693344\nFe O F\n6 1 11\ndirect\n0.009414 0.009414 0.651407 Fe\n0.009414 0.009414 0.348593 Fe\n0.000147 0.000147 0.000000 Fe\n0.480626 0.480626 0.500000 Fe\n0.503602 0.503602 0.831847 Fe\n0.503602 0.503602 0.168153 Fe\n0.194210 0.194210 0.500000 O\n0.199090 0.199090 0.172166 F\n0.199090 0.199090 0.827834 F\n0.706274 0.292938 0.669841 F\n0.706274 0.292938 0.330159 F\n0.703535 0.300043 0.000000 F\n0.292938 0.706274 0.669841 F\n0.292938 0.706274 0.330159 F\n0.300043 0.703535 0.000000 F\n0.785784 0.785784 0.500000 F\n0.806511 0.806511 0.825616 F\n0.806511 0.806511 0.174384 F\n",
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"elements": [
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"formula_full": "Fe6 O1 F11",
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"spacegroup": 38
},
{
"id": "mp-772050",
"created_at": "2022-09-04T14:43:10.572717Z",
"structure_string": "Li4 Mn5 Cr3 O16\n1.0\n2.926008 5.098082 0.000000\n-2.926008 5.098082 0.000000\n0.000000 0.181840 9.500250\nLi Mn Cr O\n4 5 3 16\ndirect\n0.670341 0.670341 0.898553 Li\n0.999336 0.999336 0.996505 Li\n0.999107 0.999107 0.494350 Li\n0.335056 0.335056 0.394270 Li\n0.663562 0.663562 0.485583 Mn\n0.829129 0.829129 0.213767 Mn\n0.331388 0.331388 0.989695 Mn\n0.664662 0.171339 0.715054 Mn\n0.171339 0.664662 0.715054 Mn\n0.826928 0.338761 0.212555 Cr\n0.338761 0.826928 0.212555 Cr\n0.171060 0.171060 0.714410 Cr\n0.835040 0.324887 0.599817 O\n0.514304 0.514304 0.334814 O\n0.673372 0.673372 0.105755 O\n0.992062 0.992062 0.308401 O\n0.996616 0.996616 0.809818 O\n0.324887 0.835040 0.599817 O\n0.958356 0.522418 0.339693 O\n0.522418 0.958356 0.339693 O\n0.162203 0.162203 0.093992 O\n0.838944 0.838944 0.608296 O\n0.485429 0.043359 0.840934 O\n0.043359 0.485429 0.840934 O\n0.340914 0.340914 0.609410 O\n0.670049 0.159149 0.097572 O\n0.482141 0.482141 0.839113 O\n0.159149 0.670049 0.097572 O\n",
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"formula_full": "Li4 Mn5 Cr3 O16",
"formula_reduced": "Li4Mn5Cr3O16",
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{
"id": "mp-33551",
"created_at": "2022-09-04T14:47:14.192818Z",
"structure_string": "Li1 Fe5 O8\n1.0\n5.045145 -2.919455 0.000000\n5.045145 2.919455 0.000000\n3.355754 0.000000 4.766090\nLi Fe O\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.620141 0.620141 0.620141 Fe\n0.379859 0.379859 0.379859 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.248756 0.779323 0.248756 O\n0.779323 0.248756 0.248756 O\n0.248756 0.248756 0.779323 O\n0.243594 0.243594 0.243594 O\n0.756406 0.756406 0.756406 O\n0.220677 0.751244 0.751244 O\n0.751244 0.751244 0.220677 O\n0.751244 0.220677 0.751244 O\n",
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"formula_full": "Li1 Fe5 O8",
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"updated_at": "2021-11-28T01:37:56.566000Z",
"spacegroup": 166
},
{
"id": "mp-33300",
"created_at": "2022-09-04T14:46:54.571985Z",
"structure_string": "Fe5 Cu1 O8\n1.0\n0.000000 4.270987 4.270987\n4.270987 0.000000 4.270987\n4.270987 4.270987 0.000000\nFe Cu O\n5 1 8\ndirect\n0.250000 0.250000 0.250000 Fe\n0.872129 0.383612 0.872129 Fe\n0.872129 0.872129 0.383612 Fe\n0.383612 0.872129 0.872129 Fe\n0.872129 0.872129 0.872129 Fe\n0.500000 0.500000 0.500000 Cu\n0.636693 0.636693 0.636693 O\n0.089921 0.636693 0.636693 O\n0.636693 0.636693 0.089921 O\n0.636693 0.089921 0.636693 O\n0.117445 0.647665 0.117445 O\n0.117445 0.117445 0.647665 O\n0.647665 0.117445 0.117445 O\n0.117445 0.117445 0.117445 O\n",
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"formula_full": "Fe5 Cu1 O8",
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{
"id": "mp-771947",
"created_at": "2022-09-04T14:39:20.541427Z",
"structure_string": "Mn5 Fe1 P6 O24\n1.0\n7.466592 -4.287295 0.000000\n7.466592 4.287295 0.000000\n5.004841 0.000000 7.005888\nMn Fe P O\n5 1 6 24\ndirect\n0.998952 0.998952 0.998952 Mn\n0.356601 0.356601 0.356601 Mn\n0.500418 0.500418 0.500418 Mn\n0.143810 0.143810 0.143810 Mn\n0.643885 0.643885 0.643885 Mn\n0.855477 0.855477 0.855477 Fe\n0.041320 0.457047 0.749455 P\n0.457047 0.749455 0.041320 P\n0.749455 0.041320 0.457047 P\n0.251069 0.962676 0.539245 P\n0.539245 0.251069 0.962676 P\n0.962676 0.539245 0.251069 P\n0.486844 0.698078 0.880339 O\n0.698078 0.880339 0.486844 O\n0.880339 0.486844 0.698078 O\n0.059563 0.261029 0.914847 O\n0.012254 0.616177 0.801877 O\n0.237777 0.440508 0.579549 O\n0.261029 0.914847 0.059563 O\n0.440508 0.579549 0.237777 O\n0.198914 0.990458 0.379425 O\n0.579549 0.237777 0.440508 O\n0.087692 0.945724 0.734330 O\n0.379425 0.198914 0.990458 O\n0.616177 0.801877 0.012254 O\n0.914847 0.059563 0.261029 O\n0.418757 0.766938 0.553569 O\n0.801877 0.012254 0.616177 O\n0.553569 0.418757 0.766938 O\n0.734330 0.087692 0.945724 O\n0.766938 0.553569 0.418757 O\n0.990458 0.379425 0.198914 O\n0.945724 0.734330 0.087692 O\n0.125406 0.503928 0.306064 O\n0.306064 0.125406 0.503928 O\n0.503928 0.306064 0.125406 O\n",
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},
{
"id": "mp-775850",
"created_at": "2022-09-04T14:47:36.128725Z",
"structure_string": "Mn2 Fe3 Sb1 P6 O24\n1.0\n7.542665 -4.338484 0.000000\n7.542665 4.338484 0.000000\n5.047202 0.000000 7.088018\nMn Fe Sb P O\n2 3 1 6 24\ndirect\n0.006731 0.006731 0.006731 Mn\n0.499473 0.499473 0.499473 Mn\n0.146879 0.146879 0.146879 Fe\n0.353871 0.353871 0.353871 Fe\n0.644914 0.644914 0.644914 Fe\n0.855790 0.855790 0.855790 Sb\n0.044994 0.454083 0.746498 P\n0.454083 0.746498 0.044994 P\n0.746498 0.044994 0.454083 P\n0.252368 0.955754 0.539406 P\n0.539406 0.252368 0.955754 P\n0.955754 0.539406 0.252368 P\n0.115432 0.510621 0.301547 O\n0.301547 0.115432 0.510621 O\n0.057510 0.265682 0.913784 O\n0.510621 0.301547 0.115432 O\n0.011628 0.616106 0.805552 O\n0.236695 0.442659 0.585440 O\n0.265682 0.913784 0.057510 O\n0.442659 0.585440 0.236695 O\n0.187754 0.994177 0.386566 O\n0.585440 0.236695 0.442659 O\n0.081604 0.940330 0.739070 O\n0.386566 0.187754 0.994177 O\n0.616106 0.805552 0.011628 O\n0.913784 0.057510 0.265682 O\n0.410436 0.761519 0.562082 O\n0.805552 0.011628 0.616106 O\n0.562082 0.410436 0.761519 O\n0.739070 0.081604 0.940330 O\n0.761519 0.562082 0.410436 O\n0.994177 0.386566 0.187754 O\n0.499171 0.690242 0.883634 O\n0.940330 0.739070 0.081604 O\n0.690242 0.883634 0.499171 O\n0.883634 0.499171 0.690242 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P-Sb",
"density": 3.4686055670018177,
"density_atomic": 0.07760413702094579,
"volume": 463.8927946622665,
"volume_molar": 7.760076963905405,
"formula_full": "Mn2 Fe3 Sb1 P6 O24",
"formula_reduced": "Mn2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -285.16202523,
"energy_per_atom": -7.9211673675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.57002523,
"band_gap": 1.9076,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9999238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.868000Z",
"spacegroup": 146
},
{
"id": "mp-1221988",
"created_at": "2022-09-04T14:43:34.445616Z",
"structure_string": "Mn5 Cr1 O8\n1.0\n2.978960 5.473349 0.000000\n-2.978960 5.473349 0.000000\n0.000000 3.245020 5.029011\nMn Cr O\n5 1 8\ndirect\n0.628133 0.628133 0.118352 Mn\n0.371867 0.371867 0.881648 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Cr\n0.223135 0.223135 0.297736 O\n0.249522 0.249522 0.714305 O\n0.750478 0.750478 0.285695 O\n0.776865 0.776865 0.702264 O\n0.229577 0.782918 0.750989 O\n0.782918 0.229577 0.750989 O\n0.217082 0.770423 0.249011 O\n0.770423 0.217082 0.249011 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.603901371571351,
"density_atomic": 0.08536849822538409,
"volume": 163.9949195666785,
"volume_molar": 7.054289211110115,
"formula_full": "Mn5 Cr1 O8",
"formula_reduced": "Mn5CrO8",
"formula_anonymous": "AB5C8",
"energy": -124.5549813,
"energy_per_atom": -8.896784378571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.7199813,
"band_gap": 0.4247999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9999446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.078000Z",
"spacegroup": 12
},
{
"id": "mp-757153",
"created_at": "2022-09-04T14:44:25.333216Z",
"structure_string": "Li1 Fe5 O8\n1.0\n0.000000 4.115358 4.115358\n4.115358 0.000000 4.115358\n4.115358 4.115358 0.000000\nLi Fe O\n1 5 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Fe\n0.377174 0.868479 0.377174 Fe\n0.377174 0.377174 0.868479 Fe\n0.868479 0.377174 0.377174 Fe\n0.377174 0.377174 0.377174 Fe\n0.135036 0.135036 0.135036 O\n0.594893 0.135036 0.135036 O\n0.135036 0.594893 0.135036 O\n0.135036 0.135036 0.594893 O\n0.612108 0.163676 0.612108 O\n0.612108 0.612108 0.163676 O\n0.612108 0.612108 0.612108 O\n0.163676 0.612108 0.612108 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.933619467746605,
"density_atomic": 0.10043270895931179,
"volume": 139.3968174817609,
"volume_molar": 5.996194688365664,
"formula_full": "Li1 Fe5 O8",
"formula_reduced": "LiFe5O8",
"formula_anonymous": "AB5C8",
"energy": -106.63849921,
"energy_per_atom": -7.617035657857143,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -89.86249921,
"band_gap": 0.5947,
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"is_magnetic": true,
"total_magnetization": 24.9999468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.303000Z",
"spacegroup": 216
}
]
}