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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=14",
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"results": [
{
"id": "mp-1003315",
"created_at": "2022-09-04T14:39:42.498748Z",
"structure_string": "Li4 Mn16 O32\n1.0\n5.917442 0.000000 0.000000\n0.000000 9.616486 0.000000\n0.000000 9.334065 10.309612\nLi Mn O\n4 16 32\ndirect\n0.868993 0.830487 0.394117 Li\n0.368993 0.169513 0.105883 Li\n0.631007 0.830487 0.894117 Li\n0.131007 0.169513 0.605883 Li\n0.876139 0.521007 0.397553 Mn\n0.373484 0.535552 0.392529 Mn\n0.874348 0.184146 0.911334 Mn\n0.375145 0.182178 0.905699 Mn\n0.374348 0.815854 0.588666 Mn\n0.875145 0.817822 0.594301 Mn\n0.376139 0.478993 0.102447 Mn\n0.873484 0.464448 0.107471 Mn\n0.126516 0.535552 0.892529 Mn\n0.623861 0.521007 0.897553 Mn\n0.124855 0.182178 0.405699 Mn\n0.625652 0.184146 0.411334 Mn\n0.125652 0.815854 0.088666 Mn\n0.624855 0.817822 0.094301 Mn\n0.123861 0.478993 0.602447 Mn\n0.626516 0.464448 0.607471 Mn\n0.127754 0.601359 0.107028 O\n0.623295 0.609806 0.101489 O\n0.127399 0.736541 0.707656 O\n0.622482 0.730222 0.709593 O\n0.122482 0.269778 0.790407 O\n0.627399 0.263459 0.792344 O\n0.123295 0.390194 0.398511 O\n0.627754 0.398641 0.392972 O\n0.372246 0.601359 0.607028 O\n0.876705 0.609806 0.601489 O\n0.372601 0.736541 0.207656 O\n0.877518 0.730222 0.209593 O\n0.872601 0.263459 0.292344 O\n0.377518 0.269778 0.290407 O\n0.872246 0.398641 0.892972 O\n0.376705 0.390194 0.898511 O\n0.858734 0.641522 0.917605 O\n0.394034 0.651962 0.912996 O\n0.368418 0.070756 0.534019 O\n0.882231 0.070687 0.536688 O\n0.358734 0.358478 0.582395 O\n0.894034 0.348038 0.587004 O\n0.868418 0.929244 0.965981 O\n0.382231 0.929313 0.963312 O\n0.105966 0.651962 0.412996 O\n0.641266 0.641522 0.417605 O\n0.131582 0.070756 0.034019 O\n0.617769 0.070687 0.036688 O\n0.141266 0.358478 0.082395 O\n0.605966 0.348038 0.087004 O\n0.117769 0.929313 0.463312 O\n0.631582 0.929244 0.465981 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.015718995470923,
"density_atomic": 0.08863609393461264,
"volume": 586.66845177497,
"volume_molar": 6.794230761615656,
"formula_full": "Li4 Mn16 O32",
"formula_reduced": "LiMn4O8",
"formula_anonymous": "AB4C8",
"energy": -412.56669391,
"energy_per_atom": -7.933974882884616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.89469391,
"band_gap": 0.1379999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0036031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.956000Z",
"spacegroup": 14
},
{
"id": "mp-1003316",
"created_at": "2022-09-04T14:39:26.374616Z",
"structure_string": "K1 Mn4 O8\n1.0\n-4.982598 4.982598 1.499531\n4.982598 -4.982598 1.499531\n4.982598 4.982598 -1.499531\nK Mn O\n1 4 8\ndirect\n0.500000 0.500000 0.000000 K\n0.349552 0.833751 0.183303 Mn\n0.833751 0.650448 0.484199 Mn\n0.166249 0.349552 0.515801 Mn\n0.650448 0.166249 0.816697 Mn\n0.166759 0.543286 0.710046 O\n0.543286 0.833241 0.376527 O\n0.456714 0.166759 0.623473 O\n0.833241 0.456714 0.289954 O\n0.846598 0.201772 0.048370 O\n0.201772 0.153402 0.355174 O\n0.153402 0.798228 0.951630 O\n0.798228 0.846598 0.644826 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 4.3137970623038555,
"density_atomic": 0.08730039603058153,
"volume": 148.91112287103567,
"volume_molar": 6.898182635838709,
"formula_full": "K1 Mn4 O8",
"formula_reduced": "KMn4O8",
"formula_anonymous": "AB4C8",
"energy": -102.52685442,
"energy_per_atom": -7.88668110923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.35885442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0005234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.052000Z",
"spacegroup": 87
},
{
"id": "mp-1003317",
"created_at": "2022-09-04T14:40:41.115576Z",
"structure_string": "Mn3 H1 O6\n1.0\n1.498606 7.085501 0.000000\n-1.498606 7.085501 0.000000\n0.000000 0.168444 4.622541\nMn H O\n3 1 6\ndirect\n0.001678 0.001678 0.994408 Mn\n0.654880 0.654880 0.475932 Mn\n0.347611 0.347611 0.518670 Mn\n0.768588 0.768588 0.942398 H\n0.438009 0.438009 0.813005 O\n0.564824 0.564824 0.179951 O\n0.899275 0.899275 0.305081 O\n0.100471 0.100471 0.682789 O\n0.774338 0.774338 0.729102 O\n0.230549 0.230549 0.294826 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 4.428744113933755,
"density_atomic": 0.10186645710676952,
"volume": 98.16774121749103,
"volume_molar": 5.9117995570298465,
"formula_full": "Mn3 H1 O6",
"formula_reduced": "Mn3HO6",
"formula_anonymous": "AB3C6",
"energy": -78.12183409000001,
"energy_per_atom": -7.812183409000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.99583409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0006412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.747000Z",
"spacegroup": 8
},
{
"id": "mp-1003318",
"created_at": "2022-09-04T14:47:46.434067Z",
"structure_string": "Ca1 Mn16 O32\n1.0\n-0.000244 -0.000002 -5.907135\n-0.022859 -9.853596 0.000016\n-9.972498 0.020799 -0.000395\nCa Mn O\n1 16 32\ndirect\n0.000059 0.496516 0.426937 Ca\n0.500102 0.171355 0.353379 Mn\n0.000011 0.163479 0.346455 Mn\n0.499868 0.349083 0.832098 Mn\n0.000089 0.347297 0.833651 Mn\n0.000150 0.656550 0.156300 Mn\n0.500044 0.647256 0.166958 Mn\n0.999996 0.833219 0.647476 Mn\n0.499821 0.830923 0.645117 Mn\n0.750673 0.666767 0.845494 Mn\n0.249179 0.666788 0.845577 Mn\n0.751579 0.847534 0.331927 Mn\n0.248462 0.847281 0.331943 Mn\n0.750063 0.150933 0.665227 Mn\n0.249810 0.151046 0.665225 Mn\n0.750737 0.330993 0.149134 Mn\n0.249438 0.331027 0.148913 Mn\n0.749079 0.956866 0.657851 O\n0.250682 0.956873 0.657850 O\n0.752457 0.664431 0.036193 O\n0.247502 0.664408 0.036251 O\n0.749053 0.333038 0.955189 O\n0.250913 0.333038 0.955213 O\n0.753612 0.040900 0.339729 O\n0.246557 0.040875 0.339764 O\n0.000043 0.457785 0.165459 O\n0.500109 0.453598 0.162867 O\n0.999955 0.173496 0.541666 O\n0.499964 0.172647 0.544340 O\n0.500053 0.829296 0.453826 O\n0.999997 0.827611 0.455275 O\n0.499970 0.542227 0.831219 O\n0.999907 0.541510 0.828994 O\n0.499912 0.796100 0.836671 O\n0.999886 0.796396 0.838407 O\n0.000056 0.846830 0.202196 O\n0.500058 0.839681 0.205341 O\n0.000146 0.201400 0.153893 O\n0.500060 0.203194 0.160642 O\n0.499936 0.155315 0.793095 O\n0.999931 0.153818 0.792784 O\n0.767604 0.307376 0.343629 O\n0.232648 0.307365 0.343678 O\n0.752788 0.345946 0.702720 O\n0.247099 0.345989 0.702715 O\n0.752845 0.701374 0.647827 O\n0.246950 0.701394 0.647862 O\n0.767825 0.648431 0.297596 O\n0.232325 0.648405 0.297549 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.093846132206323,
"density_atomic": 0.08441475673041231,
"volume": 580.4672298764874,
"volume_molar": 7.13399054057854,
"formula_full": "Ca1 Mn16 O32",
"formula_reduced": "CaMn16O32",
"formula_anonymous": "AB16C32",
"energy": -400.1935101,
"energy_per_atom": -8.167214491836734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.5215101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.9997506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.543000Z",
"spacegroup": 6
},
{
"id": "mp-1003319",
"created_at": "2022-09-04T14:46:57.891096Z",
"structure_string": "Ca2 Mn16 O32\n1.0\n5.967125 0.000000 0.000000\n0.000000 9.798696 0.000000\n0.000000 9.741473 10.023332\nCa Mn O\n2 16 32\ndirect\n0.123852 0.083396 0.425021 Ca\n0.876148 0.083396 0.925021 Ca\n0.622966 0.476758 0.350447 Mn\n0.120908 0.493555 0.342983 Mn\n0.630611 0.822459 0.830514 Mn\n0.126843 0.822431 0.831378 Mn\n0.124176 0.187986 0.155372 Mn\n0.625484 0.187735 0.165254 Mn\n0.124774 0.523413 0.644843 Mn\n0.626554 0.528236 0.642738 Mn\n0.879092 0.493555 0.842983 Mn\n0.377034 0.476758 0.850447 Mn\n0.873157 0.822431 0.331378 Mn\n0.369389 0.822459 0.330514 Mn\n0.875824 0.187986 0.655372 Mn\n0.374516 0.187735 0.665254 Mn\n0.875226 0.523413 0.144843 Mn\n0.373446 0.528236 0.142738 Mn\n0.874618 0.383951 0.658495 O\n0.376233 0.391788 0.655227 O\n0.882977 0.292040 0.032738 O\n0.374014 0.287300 0.039478 O\n0.877438 0.720929 0.953396 O\n0.378321 0.722184 0.951886 O\n0.874242 0.625922 0.333950 O\n0.368289 0.622435 0.337073 O\n0.125382 0.383951 0.158495 O\n0.623767 0.391788 0.155227 O\n0.117023 0.292040 0.532738 O\n0.625986 0.287300 0.539478 O\n0.621679 0.722184 0.451886 O\n0.122562 0.720929 0.453396 O\n0.631711 0.622435 0.837073 O\n0.125758 0.625922 0.833950 O\n0.644718 0.356943 0.836679 O\n0.108366 0.353928 0.837787 O\n0.119194 0.950887 0.199851 O\n0.624782 0.954161 0.203455 O\n0.120959 0.655035 0.146013 O\n0.626870 0.644447 0.154847 O\n0.651584 0.054831 0.797786 O\n0.112028 0.061156 0.792899 O\n0.891634 0.353928 0.337787 O\n0.355282 0.356943 0.336679 O\n0.880806 0.950887 0.699851 O\n0.375218 0.954161 0.703455 O\n0.879041 0.655035 0.646013 O\n0.373130 0.644447 0.654847 O\n0.887972 0.061156 0.292899 O\n0.348416 0.054831 0.297786 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.168302182397825,
"density_atomic": 0.08531481807894042,
"volume": 586.0646617535515,
"volume_molar": 7.0587277750833515,
"formula_full": "Ca2 Mn16 O32",
"formula_reduced": "CaMn8O16",
"formula_anonymous": "AB8C16",
"energy": -408.86539954,
"energy_per_atom": -8.1773079908,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -360.19339954,
"band_gap": 0.1160999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0027291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.065000Z",
"spacegroup": 7
},
{
"id": "mp-1003320",
"created_at": "2022-09-04T14:44:03.961203Z",
"structure_string": "Ca4 Mn16 O32\n1.0\n6.143383 0.000000 0.000000\n0.000000 9.613919 0.000000\n0.000000 9.532842 10.335201\nCa Mn O\n4 16 32\ndirect\n0.866729 0.113754 0.142108 Ca\n0.366729 0.886246 0.357892 Ca\n0.633271 0.113754 0.642108 Ca\n0.133271 0.886246 0.857892 Ca\n0.883330 0.184139 0.901463 Mn\n0.377330 0.184861 0.911838 Mn\n0.869036 0.479970 0.102052 Mn\n0.370042 0.466189 0.107885 Mn\n0.369036 0.520030 0.397948 Mn\n0.870042 0.533811 0.392115 Mn\n0.383330 0.815861 0.598537 Mn\n0.877330 0.815139 0.588162 Mn\n0.122670 0.184861 0.411838 Mn\n0.616670 0.184139 0.401463 Mn\n0.129958 0.466189 0.607885 Mn\n0.630964 0.479970 0.602052 Mn\n0.130964 0.520030 0.897948 Mn\n0.629958 0.533811 0.892115 Mn\n0.116670 0.815861 0.098537 Mn\n0.622670 0.815139 0.088162 Mn\n0.141788 0.724660 0.715541 O\n0.627941 0.736040 0.709213 O\n0.124078 0.395178 0.399869 O\n0.610384 0.385695 0.401533 O\n0.110384 0.614305 0.098467 O\n0.624078 0.604822 0.100131 O\n0.127941 0.263960 0.790787 O\n0.641788 0.275340 0.784459 O\n0.358212 0.724660 0.215541 O\n0.872059 0.736040 0.209213 O\n0.375922 0.395178 0.899869 O\n0.889616 0.385695 0.901533 O\n0.875922 0.604822 0.600131 O\n0.389616 0.614305 0.598467 O\n0.858212 0.275340 0.284459 O\n0.372059 0.263960 0.290787 O\n0.859957 0.067056 0.533836 O\n0.395820 0.062209 0.545286 O\n0.393949 0.345743 0.592917 O\n0.855413 0.355707 0.581985 O\n0.359957 0.932944 0.966164 O\n0.895820 0.937791 0.954714 O\n0.893949 0.654257 0.907083 O\n0.355413 0.644293 0.918015 O\n0.104180 0.062209 0.045286 O\n0.640043 0.067056 0.033836 O\n0.106051 0.345743 0.092917 O\n0.644587 0.355707 0.081985 O\n0.140043 0.932944 0.466164 O\n0.604180 0.937791 0.454714 O\n0.144587 0.644293 0.418015 O\n0.606051 0.654257 0.407083 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.220057203094748,
"density_atomic": 0.08518759667402948,
"volume": 610.4175024326383,
"volume_molar": 7.069269465417289,
"formula_full": "Ca4 Mn16 O32",
"formula_reduced": "CaMn4O8",
"formula_anonymous": "AB4C8",
"energy": -423.82597417,
"energy_per_atom": -8.15049950326923,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -375.15397417,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 56.0016622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.578000Z",
"spacegroup": 14
},
{
"id": "mp-1003322",
"created_at": "2022-09-04T14:41:13.088503Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.268817 0.000406 -4.715300\n0.002561 -6.552093 0.000401\n-3.286097 -0.000992 -4.727317\nCa Mn O\n4 4 8\ndirect\n0.969323 0.884478 0.531720 Ca\n0.469323 0.884473 0.031719 Ca\n0.969302 0.615529 0.031742 Ca\n0.469301 0.615533 0.531742 Ca\n0.470723 0.371105 0.033540 Mn\n0.470791 0.128883 0.533461 Mn\n0.970717 0.371207 0.533526 Mn\n0.970793 0.128799 0.033456 Mn\n0.216183 0.140334 0.278468 O\n0.716174 0.140334 0.778469 O\n0.216278 0.359673 0.778376 O\n0.716269 0.359672 0.278377 O\n0.218774 0.883802 0.781286 O\n0.718769 0.883802 0.281290 O\n0.218919 0.616204 0.281142 O\n0.718914 0.616204 0.781145 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.1605961245679834,
"density_atomic": 0.07890635308437405,
"volume": 202.7720123231561,
"volume_molar": 7.632010002490629,
"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
"energy": -126.26102279,
"energy_per_atom": -7.891313924375,
"energy_above_hull": null,
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"energy_uncorrected": -114.09302279,
"band_gap": 1.7860999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.657000Z",
"spacegroup": 59
},
{
"id": "mp-1003402",
"created_at": "2022-09-04T14:40:30.905843Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n-0.006171 -0.000403 5.669893\n-4.899067 -2.824624 -0.977731\n2.865994 -5.644088 1.931678\nCa Mn O\n4 4 8\ndirect\n0.500002 0.250011 0.625005 Ca\n0.500000 0.750018 0.874993 Ca\n0.500009 0.249998 0.124999 Ca\n0.499984 0.750000 0.375005 Ca\n0.000003 0.499991 0.250870 Mn\n0.000000 0.999993 0.999146 Mn\n0.999996 0.999988 0.499133 Mn\n0.000015 0.499987 0.750856 Mn\n0.761855 0.127159 0.309484 O\n0.761867 0.627165 0.559858 O\n0.761861 0.127159 0.809484 O\n0.761872 0.627166 0.059854 O\n0.238144 0.372845 0.440511 O\n0.238129 0.872842 0.690151 O\n0.238142 0.372855 0.940510 O\n0.238130 0.872846 0.190150 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.161217779124579,
"density_atomic": 0.07891814285979819,
"volume": 202.74171971361207,
"volume_molar": 7.630869837748992,
"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
"energy": -126.21256848,
"energy_per_atom": -7.88828553,
"energy_above_hull": null,
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"energy_uncorrected": -114.04456848,
"band_gap": 2.1657,
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},
{
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"structure_string": "Mn16 H2 O32\n1.0\n5.915992 0.000000 0.000000\n0.000000 9.934223 0.000000\n0.000000 9.934687 9.998586\nMn H O\n16 2 32\ndirect\n0.883438 0.179405 0.165335 Mn\n0.377656 0.181891 0.165866 Mn\n0.870559 0.482989 0.348556 Mn\n0.370774 0.481588 0.354788 Mn\n0.371893 0.515895 0.648176 Mn\n0.880220 0.513458 0.650001 Mn\n0.373421 0.817849 0.833310 Mn\n0.873949 0.817033 0.833898 Mn\n0.116562 0.179405 0.665335 Mn\n0.622344 0.181891 0.665866 Mn\n0.129441 0.482989 0.848556 Mn\n0.629226 0.481588 0.854788 Mn\n0.119780 0.513458 0.150001 Mn\n0.628107 0.515895 0.148176 Mn\n0.126051 0.817033 0.333898 Mn\n0.626579 0.817849 0.333310 Mn\n0.662343 0.793111 0.596920 H\n0.337657 0.793111 0.096920 H\n0.123594 0.712934 0.957080 O\n0.623862 0.712415 0.954548 O\n0.112885 0.374943 0.661153 O\n0.627654 0.381341 0.662249 O\n0.120726 0.615601 0.341833 O\n0.622014 0.618963 0.338190 O\n0.131140 0.285024 0.042649 O\n0.628444 0.288904 0.043379 O\n0.376138 0.712415 0.454548 O\n0.876406 0.712934 0.457080 O\n0.372346 0.381341 0.162249 O\n0.887115 0.374943 0.161153 O\n0.879274 0.615601 0.841833 O\n0.377986 0.618963 0.838190 O\n0.868860 0.285024 0.542649 O\n0.371556 0.288904 0.543379 O\n0.870549 0.048759 0.793913 O\n0.371278 0.049531 0.793756 O\n0.383220 0.365501 0.841636 O\n0.875720 0.361982 0.842720 O\n0.376875 0.949085 0.204622 O\n0.876784 0.943609 0.206951 O\n0.876053 0.636770 0.157146 O\n0.357834 0.656571 0.154118 O\n0.129451 0.048759 0.293913 O\n0.628722 0.049531 0.293756 O\n0.124280 0.361982 0.342720 O\n0.616780 0.365501 0.341636 O\n0.123216 0.943609 0.706951 O\n0.623125 0.949085 0.704622 O\n0.123947 0.636770 0.657146 O\n0.642166 0.656571 0.654118 O\n",
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"spacegroup": 7
},
{
"id": "mp-1003437",
"created_at": "2022-09-04T14:39:46.575493Z",
"structure_string": "K8 Mn16 O32\n1.0\n5.863508 0.000000 0.000000\n0.000000 9.820051 0.000000\n0.000000 6.356264 13.036004\nK Mn O\n8 16 32\ndirect\n0.874991 0.364867 0.375812 K\n0.374995 0.358121 0.364583 K\n0.125009 0.364867 0.875812 K\n0.625005 0.358121 0.864583 K\n0.874991 0.635133 0.124188 K\n0.374995 0.641879 0.135417 K\n0.625005 0.641879 0.635417 K\n0.125009 0.635133 0.624188 K\n0.874999 0.020944 0.582795 Mn\n0.374936 0.021070 0.582758 Mn\n0.874994 0.743668 0.322293 Mn\n0.375295 0.742636 0.323721 Mn\n0.375295 0.257364 0.176279 Mn\n0.874994 0.256332 0.177707 Mn\n0.374936 0.978930 0.917242 Mn\n0.874999 0.979056 0.917205 Mn\n0.625064 0.021070 0.082758 Mn\n0.125001 0.020944 0.082795 Mn\n0.624705 0.742636 0.823721 Mn\n0.125006 0.743668 0.822293 Mn\n0.624705 0.257364 0.676279 Mn\n0.125006 0.256332 0.677707 Mn\n0.625064 0.978930 0.417242 Mn\n0.125001 0.979056 0.417205 Mn\n0.625053 0.082238 0.827507 O\n0.124850 0.081940 0.827718 O\n0.625575 0.192428 0.113813 O\n0.124656 0.192996 0.113288 O\n0.625575 0.807572 0.386187 O\n0.124656 0.807004 0.386712 O\n0.625053 0.917762 0.672493 O\n0.124850 0.918060 0.672282 O\n0.374947 0.082238 0.327507 O\n0.875150 0.081940 0.327718 O\n0.374425 0.192428 0.613813 O\n0.875344 0.192996 0.613288 O\n0.875344 0.807004 0.886712 O\n0.374425 0.807572 0.886187 O\n0.875150 0.918060 0.172282 O\n0.374947 0.917762 0.172493 O\n0.874980 0.116526 0.982941 O\n0.375047 0.116479 0.982988 O\n0.375056 0.627487 0.802832 O\n0.874642 0.627357 0.803013 O\n0.375047 0.883521 0.517012 O\n0.874980 0.883474 0.517059 O\n0.874642 0.372643 0.696987 O\n0.375056 0.372513 0.697168 O\n0.624953 0.116479 0.482988 O\n0.125020 0.116526 0.482941 O\n0.624944 0.627487 0.302832 O\n0.125358 0.627357 0.303013 O\n0.624953 0.883521 0.017012 O\n0.125020 0.883474 0.017059 O\n0.624944 0.372513 0.197168 O\n0.125358 0.372643 0.196987 O\n",
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"elements": [
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],
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"volume": 750.612427219155,
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"formula_full": "K8 Mn16 O32",
"formula_reduced": "KMn2O4",
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"energy_above_hull": null,
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"energy_uncorrected": -374.33136733,
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"updated_at": "2021-11-28T01:34:31.916000Z",
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},
{
"id": "mp-1003483",
"created_at": "2022-09-04T14:43:08.231555Z",
"structure_string": "Ca1 Mn4 O8\n1.0\n5.834888 0.000000 0.000000\n-1.620056 -5.649069 0.000000\n-2.764265 0.727739 -5.244550\nCa Mn O\n1 4 8\ndirect\n0.500000 0.000000 0.500000 Ca\n0.009481 0.525198 0.754528 Mn\n0.498962 0.498624 0.246423 Mn\n0.990519 0.474802 0.245472 Mn\n0.501038 0.501376 0.753577 Mn\n0.254432 0.690527 0.634107 O\n0.246432 0.681612 0.152001 O\n0.720981 0.666718 0.100359 O\n0.713264 0.687072 0.594133 O\n0.279019 0.333282 0.899641 O\n0.286736 0.312928 0.405867 O\n0.745568 0.309473 0.365893 O\n0.753568 0.318388 0.847999 O\n",
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"elements": [
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],
"chemical_system": "Ca-Mn-O",
"density": 3.7253552235493372,
"density_atomic": 0.07520136409963367,
"volume": 172.869204643368,
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"formula_full": "Ca1 Mn4 O8",
"formula_reduced": "CaMn4O8",
"formula_anonymous": "AB4C8",
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"updated_at": "2021-11-28T01:36:05.470000Z",
"spacegroup": 2
},
{
"id": "mp-1003484",
"created_at": "2022-09-04T14:44:17.748235Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n-0.007597 0.016832 -5.279636\n-2.516364 4.933198 -1.788573\n3.338798 4.956494 -0.034745\nMg Mn O\n1 4 8\ndirect\n0.500007 0.499979 0.250014 Mg\n0.041949 0.984248 0.507205 Mn\n0.997810 0.501524 0.996270 Mn\n0.957989 0.015839 0.992795 Mn\n0.002174 0.498448 0.503709 Mn\n0.218959 0.730917 0.384893 O\n0.204428 0.743558 0.914993 O\n0.180764 0.266603 0.857116 O\n0.215741 0.280831 0.346996 O\n0.819250 0.733409 0.642884 O\n0.784261 0.719168 0.153009 O\n0.781068 0.269054 0.115099 O\n0.795611 0.256407 0.585017 O\n",
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],
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"density": 4.047427306085173,
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"volume": 152.64202790811223,
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"formula_full": "Mg1 Mn4 O8",
"formula_reduced": "MgMn4O8",
"formula_anonymous": "AB4C8",
"energy": -104.74808607,
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"updated_at": "2021-11-28T01:36:42.115000Z",
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}
]
}