HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=12179",
"results": [
{
"id": "mp-1003767",
"created_at": "2022-09-04T14:42:27.375649Z",
"structure_string": "Na6 Mn12 O24\n1.0\n2.919590 6.005334 0.000000\n-2.919590 6.005334 0.000000\n0.000000 5.221713 15.065914\nNa Mn O\n6 12 24\ndirect\n0.750960 0.497843 0.841958 Na\n0.244117 0.004792 0.836613 Na\n0.497843 0.750960 0.341958 Na\n0.004792 0.244117 0.336613 Na\n0.509517 0.754658 0.642101 Na\n0.754658 0.509517 0.142101 Na\n0.251450 0.502720 0.497758 Mn\n0.761359 0.007928 0.496691 Mn\n0.242797 0.493894 0.831175 Mn\n0.745620 0.996719 0.830782 Mn\n0.755007 0.000247 0.166024 Mn\n0.250764 0.504745 0.165797 Mn\n0.502720 0.251450 0.997758 Mn\n0.007928 0.761359 0.996691 Mn\n0.996719 0.745620 0.330782 Mn\n0.493894 0.242797 0.331175 Mn\n0.504745 0.250764 0.665797 Mn\n0.000247 0.755007 0.666024 Mn\n0.675066 0.920514 0.077997 O\n0.171171 0.428528 0.075030 O\n0.338461 0.587175 0.911753 O\n0.842475 0.097935 0.923937 O\n0.920514 0.675066 0.577997 O\n0.428528 0.171171 0.575030 O\n0.097935 0.842475 0.423937 O\n0.587175 0.338461 0.411753 O\n0.592797 0.343545 0.101238 O\n0.094962 0.844551 0.102243 O\n0.907792 0.652564 0.899988 O\n0.400569 0.158011 0.899175 O\n0.343545 0.592797 0.601238 O\n0.844551 0.094962 0.602243 O\n0.652564 0.907792 0.399988 O\n0.158011 0.400569 0.399175 O\n0.409188 0.157302 0.243487 O\n0.900416 0.649578 0.231770 O\n0.089276 0.831814 0.755181 O\n0.580502 0.339888 0.755011 O\n0.157302 0.409188 0.743487 O\n0.649578 0.900416 0.731770 O\n0.831814 0.089276 0.255181 O\n0.339888 0.580502 0.255011 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.712623815811893,
"density_atomic": 0.07949956943798236,
"volume": 528.3047480246319,
"volume_molar": 7.575060849477774,
"formula_full": "Na6 Mn12 O24",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -318.92108558,
"energy_per_atom": -7.593359180476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.41708558,
"band_gap": 0.2535000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9988301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.166000Z",
"spacegroup": 9
},
{
"id": "mp-1003766",
"created_at": "2022-09-04T14:44:12.979504Z",
"structure_string": "Na2 Mn4 O8\n1.0\n2.924086 0.000000 0.000000\n0.000000 5.921649 0.000000\n0.000000 0.000000 9.370888\nNa Mn O\n2 4 8\ndirect\n0.500000 0.366548 0.949764 Na\n0.500000 0.633452 0.449764 Na\n0.000000 0.782838 0.126304 Mn\n0.500000 0.887734 0.852676 Mn\n0.500000 0.112266 0.352676 Mn\n0.000000 0.217162 0.626304 Mn\n0.500000 0.583537 0.165475 O\n0.000000 0.101406 0.819235 O\n0.000000 0.898594 0.319235 O\n0.500000 0.416463 0.665475 O\n0.500000 0.993940 0.082720 O\n0.000000 0.692401 0.919323 O\n0.500000 0.006060 0.582720 O\n0.000000 0.307599 0.419323 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.029309754658295,
"density_atomic": 0.08628086402487994,
"volume": 162.26077657223,
"volume_molar": 6.979694545320567,
"formula_full": "Na2 Mn4 O8",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -105.96869401,
"energy_per_atom": -7.569192429285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.80069401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0010175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.223000Z",
"spacegroup": 26
},
{
"id": "mp-1003765",
"created_at": "2022-09-04T14:47:20.664420Z",
"structure_string": "Mn12 H6 O24\n1.0\n3.009009 4.570822 0.000000\n-3.009009 4.570822 0.000000\n0.000000 0.314727 14.561566\nMn H O\n12 6 24\ndirect\n0.254126 0.504925 0.499046 Mn\n0.747265 0.001856 0.497958 Mn\n0.491394 0.744905 0.150471 Mn\n0.996355 0.236547 0.149820 Mn\n0.511241 0.764132 0.849661 Mn\n0.000894 0.249120 0.843543 Mn\n0.504925 0.254126 0.999046 Mn\n0.001856 0.747265 0.997958 Mn\n0.236547 0.996355 0.649820 Mn\n0.744905 0.491394 0.650471 Mn\n0.249120 0.000894 0.343543 Mn\n0.764132 0.511241 0.349661 Mn\n0.310112 0.510262 0.304331 H\n0.764032 0.056107 0.311419 H\n0.961635 0.710872 0.186493 H\n0.510262 0.310112 0.804331 H\n0.056107 0.764032 0.811419 H\n0.710872 0.961635 0.686493 H\n0.362620 0.611898 0.948105 O\n0.868321 0.113958 0.947899 O\n0.636750 0.890878 0.051530 O\n0.147148 0.389499 0.049066 O\n0.611898 0.362620 0.448105 O\n0.113958 0.868321 0.447899 O\n0.389499 0.147148 0.549066 O\n0.890878 0.636750 0.551530 O\n0.878778 0.628537 0.885433 O\n0.386066 0.130530 0.885923 O\n0.633516 0.384145 0.106583 O\n0.121242 0.861705 0.112476 O\n0.628537 0.878778 0.385433 O\n0.130530 0.386066 0.385923 O\n0.384145 0.633516 0.606583 O\n0.861705 0.121242 0.612476 O\n0.622837 0.408398 0.784001 O\n0.153363 0.876075 0.789266 O\n0.856236 0.609521 0.211396 O\n0.337083 0.087317 0.216907 O\n0.408398 0.622837 0.284001 O\n0.876075 0.153363 0.289266 O\n0.609521 0.856236 0.711396 O\n0.087317 0.337083 0.716907 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 4.349994080333542,
"density_atomic": 0.10485603128351302,
"volume": 400.54920528547456,
"volume_molar": 5.743246894131581,
"formula_full": "Mn12 H6 O24",
"formula_reduced": "Mn2HO4",
"formula_anonymous": "AB2C4",
"energy": -322.14555423,
"energy_per_atom": -7.6701322435714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.64155423,
"band_gap": 0.1114000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0028071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.743000Z",
"spacegroup": 9
},
{
"id": "mp-1003764",
"created_at": "2022-09-04T14:44:05.372086Z",
"structure_string": "K12 Mn16 O32\n1.0\n6.388401 0.000000 0.000000\n0.904605 10.316596 0.000000\n1.085342 4.079522 12.498322\nK Mn O\n12 16 32\ndirect\n0.745083 0.711693 0.752628 K\n0.751526 0.702354 0.251524 K\n0.473099 0.079121 0.748195 K\n0.030676 0.392877 0.247171 K\n0.479898 0.056731 0.251153 K\n0.249363 0.704931 0.252238 K\n0.234591 0.783108 0.749931 K\n0.003420 0.411465 0.750796 K\n0.966249 0.082425 0.745898 K\n0.979154 0.056963 0.247831 K\n0.496718 0.421480 0.750249 K\n0.532028 0.398450 0.252574 K\n0.246133 0.742702 0.001125 Mn\n0.235730 0.746094 0.497386 Mn\n0.737067 0.242778 0.999917 Mn\n0.743107 0.244106 0.502580 Mn\n0.748632 0.741570 0.002175 Mn\n0.742467 0.744420 0.501190 Mn\n0.232253 0.242617 0.995775 Mn\n0.235364 0.245533 0.496231 Mn\n0.995797 0.991479 0.000270 Mn\n0.987289 0.992915 0.503771 Mn\n0.486122 0.492947 0.999343 Mn\n0.490060 0.496440 0.495491 Mn\n0.504362 0.992015 0.006776 Mn\n0.489665 0.992738 0.505601 Mn\n0.981898 0.493483 0.995583 Mn\n0.991234 0.496852 0.495498 Mn\n0.761325 0.942646 0.926466 O\n0.754154 0.944441 0.427819 O\n0.220644 0.432771 0.913066 O\n0.222954 0.440365 0.406388 O\n0.221082 0.937670 0.910523 O\n0.217373 0.939287 0.415115 O\n0.717096 0.432835 0.911256 O\n0.757751 0.446003 0.419252 O\n0.976798 0.685159 0.915639 O\n0.970594 0.687885 0.413086 O\n0.505663 0.189057 0.925248 O\n0.472201 0.182852 0.417279 O\n0.479718 0.687159 0.915949 O\n0.476900 0.689676 0.414792 O\n0.968404 0.183060 0.912896 O\n0.966779 0.181845 0.416061 O\n0.009618 0.802444 0.586446 O\n0.016495 0.805331 0.086594 O\n0.505480 0.305208 0.583045 O\n0.505015 0.296214 0.086791 O\n0.504512 0.799812 0.585470 O\n0.513502 0.803434 0.085711 O\n0.011054 0.307254 0.582472 O\n0.969274 0.292791 0.073770 O\n0.224634 0.545139 0.571338 O\n0.264859 0.549527 0.090103 O\n0.754428 0.049927 0.591501 O\n0.763029 0.051361 0.087630 O\n0.762859 0.551020 0.585897 O\n0.765499 0.549442 0.089395 O\n0.221206 0.044077 0.580556 O\n0.230034 0.045273 0.074228 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 3.7499132919207345,
"density_atomic": 0.07284016957408365,
"volume": 823.7213113428534,
"volume_molar": 8.267609473197412,
"formula_full": "K12 Mn16 O32",
"formula_reduced": "K3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -435.83970755,
"energy_per_atom": -7.2639951258333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.16770755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0041857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.739000Z",
"spacegroup": 1
},
{
"id": "mp-1003736",
"created_at": "2022-09-04T14:46:26.121223Z",
"structure_string": "Na8 Mn16 O32\n1.0\n10.377083 0.000000 0.000000\n0.000000 10.377083 0.000000\n0.000000 0.000000 5.908619\nNa Mn O\n8 16 32\ndirect\n0.369743 0.972767 0.368816 Na\n0.472767 0.130257 0.868816 Na\n0.869743 0.472767 0.131184 Na\n0.972767 0.630257 0.631184 Na\n0.630257 0.027233 0.368816 Na\n0.527233 0.869743 0.868816 Na\n0.027233 0.369743 0.631184 Na\n0.130257 0.527233 0.131184 Na\n0.163479 0.150602 0.373186 Mn\n0.167396 0.145444 0.876284 Mn\n0.354556 0.667396 0.376284 Mn\n0.349398 0.663479 0.873186 Mn\n0.650602 0.336521 0.873186 Mn\n0.645444 0.332604 0.376284 Mn\n0.832604 0.854556 0.876284 Mn\n0.836521 0.849398 0.373186 Mn\n0.667396 0.645444 0.623716 Mn\n0.663479 0.650602 0.126814 Mn\n0.849398 0.163479 0.626814 Mn\n0.854556 0.167396 0.123716 Mn\n0.150602 0.836521 0.626814 Mn\n0.145444 0.832604 0.123716 Mn\n0.332604 0.354556 0.623716 Mn\n0.336521 0.349398 0.126814 Mn\n0.955890 0.840704 0.627292 O\n0.954454 0.833003 0.122680 O\n0.666997 0.454454 0.622680 O\n0.659296 0.455890 0.127292 O\n0.333003 0.545546 0.622680 O\n0.340704 0.544110 0.127292 O\n0.044110 0.159296 0.627292 O\n0.045546 0.166997 0.122680 O\n0.455890 0.340704 0.872708 O\n0.454454 0.333003 0.377320 O\n0.166997 0.954454 0.877320 O\n0.159296 0.955890 0.372708 O\n0.840704 0.044110 0.372708 O\n0.833003 0.045546 0.877320 O\n0.545546 0.666997 0.377320 O\n0.544110 0.659296 0.872708 O\n0.798552 0.649682 0.374334 O\n0.795879 0.651719 0.876970 O\n0.850318 0.298552 0.874334 O\n0.848281 0.295879 0.376970 O\n0.204121 0.348281 0.876970 O\n0.201448 0.350318 0.374334 O\n0.151719 0.704121 0.376970 O\n0.149682 0.701448 0.874334 O\n0.295879 0.151719 0.623030 O\n0.298552 0.149682 0.125666 O\n0.350318 0.798552 0.625666 O\n0.348281 0.795879 0.123030 O\n0.704121 0.848281 0.623030 O\n0.701448 0.850318 0.125666 O\n0.649682 0.201448 0.625666 O\n0.651719 0.204121 0.123030 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.110244238264266,
"density_atomic": 0.08801393931571788,
"volume": 636.2628514912898,
"volume_molar": 6.842257950070577,
"formula_full": "Na8 Mn16 O32",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -420.68471286,
"energy_per_atom": -7.512227015357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.01271286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.318000Z",
"spacegroup": 86
},
{
"id": "mp-1003735",
"created_at": "2022-09-04T14:48:22.319118Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n2.849653 5.021087 0.000000\n-2.849653 5.021087 0.000000\n0.000000 0.068393 10.901581\nMg Mn O\n4 8 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.987561 0.012439 0.250000 Mg\n0.012439 0.987561 0.750000 Mg\n0.279753 0.776225 0.017652 Mn\n0.223775 0.720247 0.482348 Mn\n0.720247 0.223775 0.982348 Mn\n0.776225 0.279753 0.517652 Mn\n0.714466 0.731311 0.764487 Mn\n0.731311 0.714466 0.264487 Mn\n0.268689 0.285534 0.735513 Mn\n0.285534 0.268689 0.235513 Mn\n0.914282 0.886329 0.079134 O\n0.886329 0.914282 0.579134 O\n0.374371 0.403051 0.065981 O\n0.403051 0.374371 0.565981 O\n0.378226 0.903876 0.183040 O\n0.378185 0.920685 0.672139 O\n0.920685 0.378185 0.172139 O\n0.903876 0.378226 0.683040 O\n0.625629 0.596949 0.934019 O\n0.596949 0.625629 0.434019 O\n0.085718 0.113671 0.920866 O\n0.113671 0.085718 0.420866 O\n0.079315 0.621815 0.827861 O\n0.096124 0.621774 0.316960 O\n0.621774 0.096124 0.816960 O\n0.621815 0.079315 0.327861 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.219459614387738,
"density_atomic": 0.08975296898183979,
"volume": 311.9673958157907,
"volume_molar": 6.709684179047596,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -223.01500309,
"energy_per_atom": -7.964821538928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.67900309,
"band_gap": 1.1923999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9970327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.248000Z",
"spacegroup": 15
},
{
"id": "mp-10037",
"created_at": "2022-09-04T14:46:06.178048Z",
"structure_string": "Al1 Co3 C1\n1.0\n3.722911 0.000000 0.000000\n0.000000 3.722911 0.000000\n0.000000 0.000000 3.722911\nAl Co C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Al",
"Co",
"C"
],
"chemical_system": "Al-C-Co",
"density": 6.9444222571555,
"density_atomic": 0.09689961289135594,
"volume": 51.59979334082594,
"volume_molar": 6.21482437370729,
"formula_full": "Al1 Co3 C1",
"formula_reduced": "AlCo3C",
"formula_anonymous": "ABC3",
"energy": -35.41537611,
"energy_per_atom": -7.083075222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.41537611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.022000Z",
"spacegroup": 221
},
{
"id": "mp-1003641",
"created_at": "2022-09-04T14:42:59.216850Z",
"structure_string": "Mg8 Mn16 O32\n1.0\n5.691713 0.000000 0.000000\n0.000000 11.270925 0.000000\n0.000000 10.715773 11.623513\nMg Mn O\n8 16 32\ndirect\n0.113620 0.388317 0.174142 Mg\n0.388969 0.745343 0.075301 Mg\n0.388969 0.254657 0.424699 Mg\n0.113620 0.611683 0.325858 Mg\n0.611031 0.745343 0.575301 Mg\n0.886380 0.388317 0.674142 Mg\n0.886380 0.611683 0.825858 Mg\n0.611031 0.254657 0.924699 Mg\n0.877212 0.729752 0.936856 Mn\n0.380634 0.692897 0.931873 Mn\n0.872869 0.913683 0.140560 Mn\n0.379352 0.917124 0.149960 Mn\n0.379352 0.082876 0.350040 Mn\n0.872869 0.086317 0.359440 Mn\n0.380634 0.307103 0.568127 Mn\n0.877212 0.270248 0.563144 Mn\n0.122788 0.729752 0.436856 Mn\n0.619366 0.692897 0.431873 Mn\n0.127131 0.913683 0.640560 Mn\n0.620648 0.917124 0.649960 Mn\n0.127131 0.086317 0.859440 Mn\n0.620648 0.082876 0.850040 Mn\n0.122788 0.270248 0.063144 Mn\n0.619366 0.307103 0.068127 Mn\n0.113328 0.267760 0.658905 O\n0.645652 0.266027 0.660141 O\n0.118330 0.952761 0.382009 O\n0.632401 0.931862 0.400050 O\n0.118330 0.047239 0.117991 O\n0.632401 0.068138 0.099950 O\n0.113328 0.732240 0.841095 O\n0.645652 0.733973 0.839859 O\n0.354348 0.266027 0.160141 O\n0.886672 0.267760 0.158905 O\n0.367599 0.931862 0.900050 O\n0.881670 0.952761 0.882009 O\n0.881670 0.047239 0.617991 O\n0.367599 0.068138 0.599950 O\n0.886672 0.732240 0.341095 O\n0.354348 0.733973 0.339859 O\n0.850882 0.621759 0.552074 O\n0.385111 0.637493 0.540654 O\n0.386468 0.807119 0.637802 O\n0.858174 0.780331 0.656050 O\n0.385111 0.362507 0.959346 O\n0.850882 0.378241 0.947926 O\n0.858174 0.219669 0.843950 O\n0.386468 0.192881 0.862198 O\n0.149118 0.621759 0.052074 O\n0.614889 0.637493 0.040654 O\n0.141826 0.780331 0.156050 O\n0.613532 0.807119 0.137802 O\n0.149118 0.378241 0.447926 O\n0.614889 0.362507 0.459346 O\n0.141826 0.219669 0.343950 O\n0.613532 0.192881 0.362198 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.530661478567831,
"density_atomic": 0.07510140613521595,
"volume": 745.6584754109009,
"volume_molar": 8.018679103234723,
"formula_full": "Mg8 Mn16 O32",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -439.4358469600001,
"energy_per_atom": -7.847068695714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.76384696,
"band_gap": 0.7501,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9986684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.148000Z",
"spacegroup": 13
},
{
"id": "mp-1003639",
"created_at": "2022-09-04T14:46:56.642949Z",
"structure_string": "Ca12 Mn16 O32\n1.0\n6.095209 0.000000 0.000000\n0.000000 11.275716 0.000000\n0.000000 0.196352 11.725269\nCa Mn O\n12 16 32\ndirect\n0.000510 0.017506 0.237378 Ca\n0.989203 0.508945 0.238689 Ca\n0.999490 0.017506 0.737378 Ca\n0.010797 0.508945 0.738689 Ca\n0.490096 0.005534 0.237378 Ca\n0.504434 0.520947 0.238040 Ca\n0.509904 0.005534 0.737378 Ca\n0.495566 0.520947 0.738040 Ca\n0.256079 0.240902 0.517959 Ca\n0.237564 0.738431 0.016285 Ca\n0.762436 0.738431 0.516285 Ca\n0.743921 0.240902 0.017959 Ca\n0.990079 0.766833 0.268929 Mn\n0.984513 0.268951 0.292688 Mn\n0.009921 0.766833 0.768929 Mn\n0.015487 0.268951 0.792688 Mn\n0.480860 0.767789 0.294752 Mn\n0.486350 0.267592 0.268527 Mn\n0.519140 0.767789 0.794752 Mn\n0.513650 0.267592 0.768527 Mn\n0.758620 0.962348 0.002661 Mn\n0.753694 0.515140 0.975708 Mn\n0.740763 0.029489 0.471044 Mn\n0.740865 0.447795 0.513060 Mn\n0.259237 0.029489 0.971044 Mn\n0.259135 0.447795 0.013060 Mn\n0.241380 0.962348 0.502661 Mn\n0.246306 0.515140 0.475708 Mn\n0.224959 0.640917 0.309956 O\n0.255865 0.155646 0.313401 O\n0.240846 0.657442 0.817942 O\n0.279123 0.144946 0.816221 O\n0.759154 0.657442 0.317942 O\n0.720877 0.144946 0.316221 O\n0.775041 0.640917 0.809956 O\n0.744135 0.155646 0.813401 O\n0.997412 0.582023 0.060093 O\n0.976690 0.081024 0.053899 O\n0.002588 0.582023 0.560093 O\n0.023310 0.081024 0.553899 O\n0.502418 0.584578 0.053198 O\n0.536377 0.076841 0.061195 O\n0.497582 0.584578 0.553198 O\n0.463623 0.076841 0.561195 O\n0.762349 0.868980 0.196171 O\n0.730026 0.354867 0.194685 O\n0.771202 0.854835 0.691485 O\n0.736517 0.368072 0.686761 O\n0.228798 0.854835 0.191485 O\n0.263483 0.368072 0.186761 O\n0.237651 0.868980 0.696171 O\n0.269974 0.354867 0.694685 O\n0.999694 0.889985 0.415529 O\n0.020839 0.394090 0.421103 O\n0.000306 0.889985 0.915529 O\n0.979161 0.394090 0.921103 O\n0.494353 0.891462 0.422930 O\n0.467074 0.395717 0.412435 O\n0.505647 0.891462 0.922930 O\n0.532926 0.395717 0.912435 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.8572884500407056,
"density_atomic": 0.0744553148869775,
"volume": 805.8524779739292,
"volume_molar": 8.088261756923004,
"formula_full": "Ca12 Mn16 O32",
"formula_reduced": "Ca3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -473.45581564,
"energy_per_atom": -7.890930260666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.78381564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9959045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.952000Z",
"spacegroup": 7
},
{
"id": "mp-1003638",
"created_at": "2022-09-04T14:41:54.421446Z",
"structure_string": "Na2 Mn16 O32\n1.0\n0.000084 -0.000940 -5.908482\n-9.912860 -0.001390 0.000002\n-0.087932 9.994787 0.001711\nNa Mn O\n2 16 32\ndirect\n0.249499 0.492781 0.501231 Na\n0.500897 0.992756 0.001256 Na\n0.499687 0.341508 0.835620 Mn\n0.998260 0.340504 0.835888 Mn\n0.501785 0.825517 0.650276 Mn\n0.000155 0.825231 0.651215 Mn\n0.000187 0.160234 0.350634 Mn\n0.501560 0.159812 0.351373 Mn\n0.998090 0.645448 0.166254 Mn\n0.499720 0.644100 0.166597 Mn\n0.751179 0.840696 0.335298 Mn\n0.249910 0.841926 0.335505 Mn\n0.749535 0.324620 0.151044 Mn\n0.248564 0.324899 0.149993 Mn\n0.749282 0.660834 0.850756 Mn\n0.248935 0.660312 0.851698 Mn\n0.751623 0.145009 0.666357 Mn\n0.250577 0.144034 0.666376 Mn\n0.747841 0.664855 0.043639 O\n0.249272 0.664395 0.044186 O\n0.751077 0.035356 0.340133 O\n0.250995 0.035787 0.339624 O\n0.751376 0.950260 0.661731 O\n0.251175 0.949824 0.662406 O\n0.747899 0.320775 0.958189 O\n0.249217 0.321210 0.957673 O\n0.001822 0.163953 0.543623 O\n0.500958 0.163372 0.543953 O\n0.998476 0.535166 0.840388 O\n0.498806 0.535522 0.839598 O\n0.499006 0.450098 0.162286 O\n0.998485 0.450561 0.161310 O\n0.500792 0.822162 0.457780 O\n0.001428 0.821553 0.458161 O\n0.499589 0.841184 0.204703 O\n0.000252 0.841136 0.207785 O\n0.999817 0.194632 0.158632 O\n0.500665 0.191421 0.157560 O\n0.000332 0.145342 0.794405 O\n0.499442 0.144909 0.797419 O\n0.500637 0.793529 0.844429 O\n0.000131 0.790551 0.843391 O\n0.749789 0.339370 0.707037 O\n0.250847 0.340051 0.704095 O\n0.749890 0.695229 0.658236 O\n0.249782 0.692585 0.657207 O\n0.749813 0.646912 0.295188 O\n0.250946 0.646072 0.297943 O\n0.749968 0.289893 0.343851 O\n0.250026 0.292321 0.344751 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.076125599374492,
"density_atomic": 0.08541242407806,
"volume": 585.3949298325039,
"volume_molar": 7.050661335283324,
"formula_full": "Na2 Mn16 O32",
"formula_reduced": "NaMn8O16",
"formula_anonymous": "AB8C16",
"energy": -401.42450964,
"energy_per_atom": -8.0284901928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.75250964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0036358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.794000Z",
"spacegroup": 13
},
{
"id": "mp-1003637",
"created_at": "2022-09-04T14:42:09.374437Z",
"structure_string": "Li1 Mn3 O6\n1.0\n1.459178 6.966126 0.000000\n-1.459178 6.966126 0.000000\n0.000000 0.042892 5.027568\nLi Mn O\n1 3 6\ndirect\n0.793493 0.793493 0.071649 Li\n0.002855 0.002855 0.002954 Mn\n0.342647 0.342647 0.545164 Mn\n0.653981 0.653981 0.469988 Mn\n0.574074 0.574074 0.159490 O\n0.422881 0.422881 0.860601 O\n0.094422 0.094422 0.645908 O\n0.899585 0.899585 0.354224 O\n0.233569 0.233569 0.297110 O\n0.767069 0.767069 0.706574 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.350042690634552,
"density_atomic": 0.09783910073218957,
"volume": 102.20862543874495,
"volume_molar": 6.155147292782388,
"formula_full": "Li1 Mn3 O6",
"formula_reduced": "LiMn3O6",
"formula_anonymous": "AB3C6",
"energy": -78.76754779000001,
"energy_per_atom": -7.8767547790000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.64154779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0005936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.072000Z",
"spacegroup": 8
},
{
"id": "mp-1003636",
"created_at": "2022-09-04T14:39:58.853145Z",
"structure_string": "Na4 Mn16 O32\n1.0\n5.950225 0.000000 0.000000\n0.000000 9.795181 0.000000\n0.000000 9.544588 10.163114\nNa Mn O\n4 16 32\ndirect\n0.631239 0.600742 0.162802 Na\n0.868761 0.600742 0.662802 Na\n0.131239 0.399258 0.337198 Na\n0.368761 0.399258 0.837198 Na\n0.623662 0.982339 0.100918 Mn\n0.125853 0.972902 0.104548 Mn\n0.625671 0.316239 0.586674 Mn\n0.125368 0.316727 0.590247 Mn\n0.125671 0.683761 0.913326 Mn\n0.625368 0.683273 0.909753 Mn\n0.123662 0.017661 0.399082 Mn\n0.625853 0.027098 0.395452 Mn\n0.876338 0.982339 0.600918 Mn\n0.374147 0.972902 0.604548 Mn\n0.874329 0.316239 0.086674 Mn\n0.374632 0.316727 0.090247 Mn\n0.874632 0.683273 0.409753 Mn\n0.374329 0.683761 0.413326 Mn\n0.874147 0.027098 0.895452 Mn\n0.376338 0.017661 0.899082 Mn\n0.875960 0.887224 0.402446 O\n0.372569 0.892358 0.398937 O\n0.876251 0.774280 0.791301 O\n0.374076 0.769958 0.792805 O\n0.874076 0.230042 0.707195 O\n0.376251 0.225720 0.708699 O\n0.872569 0.107642 0.101063 O\n0.375960 0.112776 0.097554 O\n0.127431 0.892358 0.898937 O\n0.624040 0.887224 0.902446 O\n0.125924 0.769958 0.292805 O\n0.623749 0.774280 0.291301 O\n0.625924 0.230042 0.207195 O\n0.123749 0.225720 0.208699 O\n0.627431 0.107642 0.601063 O\n0.124040 0.112776 0.597554 O\n0.634347 0.859242 0.587307 O\n0.113777 0.851779 0.590405 O\n0.128001 0.436099 0.961173 O\n0.621295 0.438104 0.958885 O\n0.134347 0.140758 0.912693 O\n0.613777 0.148221 0.909595 O\n0.628001 0.563901 0.538827 O\n0.121295 0.561896 0.541115 O\n0.865653 0.859242 0.087307 O\n0.386223 0.851779 0.090405 O\n0.878705 0.438104 0.458885 O\n0.371999 0.436099 0.461173 O\n0.886223 0.148221 0.409595 O\n0.365653 0.140758 0.412693 O\n0.871999 0.563901 0.038827 O\n0.378705 0.561896 0.041115 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.157215559155629,
"density_atomic": 0.08778709800574448,
"volume": 592.3421685108818,
"volume_molar": 6.859938301646482,
"formula_full": "Na4 Mn16 O32",
"formula_reduced": "NaMn4O8",
"formula_anonymous": "AB4C8",
"energy": -409.64985356,
"energy_per_atom": -7.877881799230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.97785356,
"band_gap": 0.0802999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0009665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.730000Z",
"spacegroup": 14
}
]
}