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=-formula_anonymous&page=10199",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10197",
"results": [
{
"id": "mp-27124",
"created_at": "2022-09-04T14:46:24.921852Z",
"structure_string": "Cu4 Bi5 S10\n1.0\n1.950668 8.792725 0.000000\n-1.950668 8.792725 0.000000\n0.000000 3.861658 12.321598\nCu Bi S\n4 5 10\ndirect\n0.903779 0.903779 0.513017 Cu\n0.096221 0.096221 0.486983 Cu\n0.713309 0.713309 0.945225 Cu\n0.286691 0.286691 0.054775 Cu\n0.411591 0.411591 0.775185 Bi\n0.588409 0.588409 0.224815 Bi\n0.198276 0.198276 0.662333 Bi\n0.801724 0.801724 0.337667 Bi\n0.000000 0.000000 0.000000 Bi\n0.977783 0.977783 0.633412 S\n0.022217 0.022217 0.366588 S\n0.846564 0.846564 0.971709 S\n0.153436 0.153436 0.028291 S\n0.336025 0.336025 0.503369 S\n0.663975 0.663975 0.496631 S\n0.759267 0.759267 0.760376 S\n0.240733 0.240733 0.239624 S\n0.542847 0.542847 0.834134 S\n0.457153 0.457153 0.165866 S\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Cu",
"Bi",
"S"
],
"chemical_system": "Bi-Cu-S",
"density": 6.363403332860818,
"density_atomic": 0.044952072518688,
"volume": 422.6723916255719,
"volume_molar": 13.396803356500207,
"formula_full": "Cu4 Bi5 S10",
"formula_reduced": "Cu4(BiS2)5",
"formula_anonymous": "A4B5C10",
"energy": -87.47973874,
"energy_per_atom": -4.6041967757894735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.44973874,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067051,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.695000Z",
"spacegroup": 12
},
{
"id": "mp-21816",
"created_at": "2022-09-04T14:46:25.962068Z",
"structure_string": "Ho10 Ge20 Rh8\n1.0\n13.054104 0.000000 0.000000\n0.000000 13.054104 0.000000\n0.000000 0.000000 4.300779\nHo Ge Rh\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Ho\n0.887077 0.387077 0.500000 Ho\n0.387077 0.112923 0.500000 Ho\n0.612923 0.887077 0.500000 Ho\n0.112923 0.612923 0.500000 Ho\n0.325492 0.825492 0.500000 Ho\n0.825492 0.674508 0.500000 Ho\n0.174508 0.325492 0.500000 Ho\n0.674508 0.174508 0.500000 Ho\n0.432987 0.932987 0.000000 Ge\n0.932987 0.567013 0.000000 Ge\n0.067013 0.432987 0.000000 Ge\n0.567013 0.067013 0.000000 Ge\n0.337979 0.299810 0.000000 Ge\n0.662021 0.700190 0.000000 Ge\n0.700190 0.337979 0.000000 Ge\n0.299810 0.662021 0.000000 Ge\n0.799810 0.837979 0.000000 Ge\n0.837979 0.200190 0.000000 Ge\n0.162021 0.799810 0.000000 Ge\n0.200190 0.162021 0.000000 Ge\n0.342256 0.497402 0.500000 Ge\n0.657744 0.502598 0.500000 Ge\n0.502598 0.342256 0.500000 Ge\n0.497402 0.657744 0.500000 Ge\n0.997402 0.842256 0.500000 Ge\n0.842256 0.002598 0.500000 Ge\n0.002598 0.157744 0.500000 Ge\n0.157744 0.997402 0.500000 Ge\n0.254236 0.478858 0.000000 Rh\n0.745764 0.521142 0.000000 Rh\n0.521142 0.254236 0.000000 Rh\n0.478858 0.745764 0.000000 Rh\n0.978858 0.754236 0.000000 Rh\n0.754236 0.021142 0.000000 Rh\n0.245764 0.978858 0.000000 Rh\n0.021142 0.245764 0.000000 Rh\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"Ge",
"Rh"
],
"chemical_system": "Ge-Ho-Rh",
"density": 8.893770343201338,
"density_atomic": 0.051849232665851265,
"volume": 732.8941634468471,
"volume_molar": 11.614715301208841,
"formula_full": "Ho10 Ge20 Rh8",
"formula_reduced": "Ho5(Ge5Rh2)2",
"formula_anonymous": "A4B5C10",
"energy": -227.57835273,
"energy_per_atom": -5.988904019210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.57835273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.483000Z",
"spacegroup": 127
},
{
"id": "mp-1198939",
"created_at": "2022-09-04T14:47:01.951932Z",
"structure_string": "Tm10 Ge20 Os8\n1.0\n13.102132 0.000000 0.000000\n0.000000 13.102132 0.000000\n0.000000 0.000000 4.234890\nTm Ge Os\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Tm\n0.671355 0.171355 0.500000 Tm\n0.328645 0.828645 0.500000 Tm\n0.171355 0.328645 0.500000 Tm\n0.828645 0.671355 0.500000 Tm\n0.883555 0.383555 0.500000 Tm\n0.116445 0.616445 0.500000 Tm\n0.383555 0.116445 0.500000 Tm\n0.616445 0.883555 0.500000 Tm\n0.566921 0.066921 0.000000 Ge\n0.433079 0.933079 0.000000 Ge\n0.066921 0.433079 0.000000 Ge\n0.933079 0.566921 0.000000 Ge\n0.664052 0.698136 0.000000 Ge\n0.335948 0.301864 0.000000 Ge\n0.164052 0.801864 0.000000 Ge\n0.835948 0.198136 0.000000 Ge\n0.301864 0.664052 0.000000 Ge\n0.698136 0.335948 0.000000 Ge\n0.198136 0.164052 0.000000 Ge\n0.801864 0.835948 0.000000 Ge\n0.655469 0.508256 0.500000 Ge\n0.344531 0.491744 0.500000 Ge\n0.155469 0.991744 0.500000 Ge\n0.844531 0.008256 0.500000 Ge\n0.491744 0.655469 0.500000 Ge\n0.508256 0.344531 0.500000 Ge\n0.008256 0.155469 0.500000 Ge\n0.991744 0.844531 0.500000 Ge\n0.748481 0.518075 0.000000 Os\n0.251519 0.481925 0.000000 Os\n0.248481 0.981925 0.000000 Os\n0.751519 0.018075 0.000000 Os\n0.481925 0.748481 0.000000 Os\n0.518075 0.251519 0.000000 Os\n0.018075 0.248481 0.000000 Os\n0.981925 0.751519 0.000000 Os\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tm",
"Ge",
"Os"
],
"chemical_system": "Ge-Os-Tm",
"density": 10.653195507783895,
"density_atomic": 0.05227060435600955,
"volume": 726.9860463289466,
"volume_molar": 11.521085004075783,
"formula_full": "Tm10 Ge20 Os8",
"formula_reduced": "Tm5(Ge5Os2)2",
"formula_anonymous": "A4B5C10",
"energy": -247.15871577,
"energy_per_atom": -6.504176730789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.15871577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.058000Z",
"spacegroup": 127
},
{
"id": "mp-1228123",
"created_at": "2022-09-04T14:41:06.204836Z",
"structure_string": "Ba5 Ga4 Se10\n1.0\n-8.939971 -0.109826 0.000000\n0.109826 8.939971 0.000000\n-4.415073 4.415073 -7.095080\nBa Ga Se\n5 4 10\ndirect\n0.253939 0.253939 0.500000 Ba\n0.753939 0.753939 0.500000 Ba\n0.359452 0.149910 0.000000 Ba\n0.649910 0.859452 0.000000 Ba\n0.153973 0.653973 0.000000 Ba\n0.748386 0.248387 0.500978 Ga\n0.249364 0.749364 0.499022 Ga\n0.774174 0.468541 0.000000 Ga\n0.968541 0.274174 0.000000 Ga\n0.700580 0.501453 0.283386 Se\n0.001453 0.200580 0.283386 Se\n0.501714 0.001714 0.300928 Se\n0.198142 0.698142 0.295229 Se\n0.284838 0.483966 0.716614 Se\n0.983966 0.784838 0.716614 Se\n0.493371 0.993371 0.704771 Se\n0.802642 0.302642 0.699072 Se\n0.508375 0.496861 0.000000 Se\n0.996861 0.008375 0.000000 Se\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Se"
],
"chemical_system": "Ba-Ga-Se",
"density": 5.140361656272003,
"density_atomic": 0.033511173139004466,
"volume": 566.9750778699371,
"volume_molar": 17.970545928130118,
"formula_full": "Ba5 Ga4 Se10",
"formula_reduced": "Ba5(Ga2Se5)2",
"formula_anonymous": "A4B5C10",
"energy": -87.34966894999998,
"energy_per_atom": -4.59735099736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.62966895,
"band_gap": 2.0136000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.473000Z",
"spacegroup": 42
},
{
"id": "mp-1199005",
"created_at": "2022-09-04T14:41:13.861417Z",
"structure_string": "Yb10 Ge20 Ir8\n1.0\n13.028389 0.000000 0.000000\n0.000000 13.028389 0.000000\n0.000000 0.000000 4.379136\nYb Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Yb\n0.671747 0.171747 0.500000 Yb\n0.328253 0.828253 0.500000 Yb\n0.171747 0.328253 0.500000 Yb\n0.828253 0.671747 0.500000 Yb\n0.886607 0.386607 0.500000 Yb\n0.113393 0.613393 0.500000 Yb\n0.386607 0.113393 0.500000 Yb\n0.613393 0.886607 0.500000 Yb\n0.567297 0.067297 0.000000 Ge\n0.432703 0.932703 0.000000 Ge\n0.067297 0.432703 0.000000 Ge\n0.932703 0.567297 0.000000 Ge\n0.662079 0.695923 0.000000 Ge\n0.337921 0.304077 0.000000 Ge\n0.162079 0.804077 0.000000 Ge\n0.837921 0.195923 0.000000 Ge\n0.304077 0.662079 0.000000 Ge\n0.695923 0.337921 0.000000 Ge\n0.195923 0.162079 0.000000 Ge\n0.804077 0.837921 0.000000 Ge\n0.654531 0.508115 0.500000 Ge\n0.345469 0.491885 0.500000 Ge\n0.154531 0.991885 0.500000 Ge\n0.845469 0.008115 0.500000 Ge\n0.491885 0.654531 0.500000 Ge\n0.508115 0.345469 0.500000 Ge\n0.008115 0.154531 0.500000 Ge\n0.991885 0.845469 0.500000 Ge\n0.746848 0.518866 0.000000 Ir\n0.253152 0.481134 0.000000 Ir\n0.246848 0.981134 0.000000 Ir\n0.753152 0.018866 0.000000 Ir\n0.481134 0.746848 0.000000 Ir\n0.518866 0.253152 0.000000 Ir\n0.018866 0.246848 0.000000 Ir\n0.981134 0.753152 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Yb",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Yb",
"density": 10.546475375250754,
"density_atomic": 0.051122693712351334,
"volume": 743.3098148898819,
"volume_molar": 11.779779825148456,
"formula_full": "Yb10 Ge20 Ir8",
"formula_reduced": "Yb5(Ge5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -201.95499779,
"energy_per_atom": -5.314605204999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.95499779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.160000Z",
"spacegroup": 127
},
{
"id": "mp-680502",
"created_at": "2022-09-04T14:46:12.941767Z",
"structure_string": "La20 Ga10 Br8\n1.0\n-4.103864 4.103864 16.286903\n4.103864 -4.103864 16.286903\n4.103864 4.103864 -16.286903\nLa Ga Br\n20 10 8\ndirect\n0.129314 0.629314 0.165981 La\n0.402064 0.902064 0.157718 La\n0.744346 0.244346 0.842282 La\n0.036667 0.870686 0.500000 La\n0.370686 0.536667 0.500000 La\n0.597936 0.097936 0.842282 La\n0.244346 0.402064 0.500000 La\n0.963333 0.129314 0.500000 La\n0.153776 0.153776 0.000000 La\n0.629314 0.463333 0.500000 La\n0.346224 0.346224 0.000000 La\n0.536667 0.036667 0.165981 La\n0.097936 0.255654 0.500000 La\n0.846224 0.846224 0.000000 La\n0.255654 0.755654 0.157718 La\n0.463333 0.963333 0.834019 La\n0.870686 0.370686 0.834019 La\n0.902064 0.744346 0.500000 La\n0.653776 0.653776 0.000000 La\n0.755654 0.597936 0.500000 La\n0.242618 0.987213 0.500000 Ga\n0.487213 0.742618 0.500000 Ga\n0.257382 0.757382 0.744595 Ga\n0.742618 0.242618 0.255405 Ga\n0.512787 0.257382 0.500000 Ga\n0.750000 0.750000 0.000000 Ga\n0.987213 0.487213 0.744595 Ga\n0.757382 0.012787 0.500000 Ga\n0.250000 0.250000 0.000000 Ga\n0.012787 0.512787 0.255405 Ga\n0.555805 0.555805 0.000000 Br\n0.857191 0.357191 0.214382 Br\n0.357191 0.142809 0.500000 Br\n0.142809 0.642809 0.785618 Br\n0.944195 0.944195 0.000000 Br\n0.055805 0.055805 0.000000 Br\n0.642809 0.857191 0.500000 Br\n0.444195 0.444195 0.000000 Br\n",
"nsites": 38,
"nelements": 3,
"elements": [
"La",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-La",
"density": 6.227149312649955,
"density_atomic": 0.03463372269773809,
"volume": 1097.1965194628576,
"volume_molar": 17.388083898914232,
"formula_full": "La20 Ga10 Br8",
"formula_reduced": "La10Ga5Br4",
"formula_anonymous": "A4B5C10",
"energy": -182.2794072,
"energy_per_atom": -4.796826505263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.0074072,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9234244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.858000Z",
"spacegroup": 140
},
{
"id": "mp-757628",
"created_at": "2022-09-04T14:42:42.479012Z",
"structure_string": "Li8 Mn10 O20\n1.0\n6.585002 0.000000 0.000000\n-0.148041 7.951183 0.000000\n-3.281585 -0.845796 7.203735\nLi Mn O\n8 10 20\ndirect\n0.317775 0.798591 0.235455 Li\n0.393626 0.904213 0.589586 Li\n0.759578 0.750376 0.513256 Li\n0.240422 0.249624 0.486744 Li\n0.606374 0.095787 0.410414 Li\n0.682225 0.201409 0.764545 Li\n0.906171 0.408082 0.583697 Li\n0.093829 0.591918 0.416303 Li\n0.853165 0.847520 0.892278 Mn\n0.146835 0.152480 0.107722 Mn\n0.043392 0.048242 0.689199 Mn\n0.956608 0.951758 0.310801 Mn\n0.500000 0.000000 0.000000 Mn\n0.539397 0.547745 0.690971 Mn\n0.460603 0.452255 0.309029 Mn\n0.000000 0.500000 0.000000 Mn\n0.347000 0.351720 0.882499 Mn\n0.653000 0.648280 0.117501 Mn\n0.253003 0.015194 0.345721 O\n0.746997 0.984806 0.654279 O\n0.635121 0.893660 0.241102 O\n0.149464 0.948642 0.934941 O\n0.056453 0.850949 0.534368 O\n0.149010 0.374909 0.240124 O\n0.555768 0.760978 0.863978 O\n0.647280 0.428067 0.913852 O\n0.567835 0.347044 0.533949 O\n0.444232 0.239022 0.136022 O\n0.038462 0.273194 0.832133 O\n0.943547 0.149051 0.465632 O\n0.850536 0.051358 0.065059 O\n0.961538 0.726806 0.167867 O\n0.364879 0.106340 0.758898 O\n0.432165 0.652956 0.466051 O\n0.352720 0.571933 0.086148 O\n0.850990 0.625091 0.759876 O\n0.750308 0.538249 0.343541 O\n0.249692 0.461751 0.656459 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.0718973525214475,
"density_atomic": 0.10074841167072547,
"volume": 377.17716209953596,
"volume_molar": 5.97740516215985,
"formula_full": "Li8 Mn10 O20",
"formula_reduced": "Li4Mn5O10",
"formula_anonymous": "A4B5C10",
"energy": -284.91921894,
"energy_per_atom": -7.49787418263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.49921894,
"band_gap": 0.4822999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.827000Z",
"spacegroup": 2
},
{
"id": "mp-1200552",
"created_at": "2022-09-04T14:44:19.552519Z",
"structure_string": "Lu10 Co8 Ge20\n1.0\n0.000000 0.000000 4.097859\n12.655216 0.000000 0.000000\n0.000000 12.655216 0.000000\nLu Co Ge\n10 8 20\ndirect\n0.000000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.500000 0.174694 0.674694 Lu\n0.500000 0.825306 0.325306 Lu\n0.500000 0.325306 0.174694 Lu\n0.500000 0.674694 0.825306 Lu\n0.500000 0.385988 0.885988 Lu\n0.500000 0.614012 0.114012 Lu\n0.500000 0.114012 0.385988 Lu\n0.500000 0.885988 0.614012 Lu\n0.000000 0.521981 0.746624 Co\n0.000000 0.478019 0.253376 Co\n0.000000 0.978019 0.246624 Co\n0.000000 0.021981 0.753376 Co\n0.000000 0.746624 0.478019 Co\n0.000000 0.253376 0.521981 Co\n0.000000 0.246624 0.021981 Co\n0.000000 0.753376 0.978019 Co\n0.000000 0.068183 0.568183 Ge\n0.000000 0.931817 0.431817 Ge\n0.000000 0.431817 0.068183 Ge\n0.000000 0.568183 0.931817 Ge\n0.000000 0.696486 0.657784 Ge\n0.000000 0.303514 0.342216 Ge\n0.000000 0.803514 0.157784 Ge\n0.000000 0.196486 0.842216 Ge\n0.000000 0.657784 0.303514 Ge\n0.000000 0.342216 0.696486 Ge\n0.000000 0.157784 0.196486 Ge\n0.000000 0.842216 0.803514 Ge\n0.500000 0.507340 0.663214 Ge\n0.500000 0.492660 0.336786 Ge\n0.500000 0.992660 0.163214 Ge\n0.500000 0.007340 0.836786 Ge\n0.500000 0.663214 0.492660 Ge\n0.500000 0.336786 0.507340 Ge\n0.500000 0.163214 0.007340 Ge\n0.500000 0.836786 0.992660 Ge\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Lu",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Lu",
"density": 9.295751316812092,
"density_atomic": 0.057901186239843805,
"volume": 656.2905264599033,
"volume_molar": 10.400720867884322,
"formula_full": "Lu10 Co8 Ge20",
"formula_reduced": "Lu5(Co2Ge5)2",
"formula_anonymous": "A4B5C10",
"energy": -218.41996968,
"energy_per_atom": -5.747893938947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.41996968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.594000Z",
"spacegroup": 127
},
{
"id": "mp-1203614",
"created_at": "2022-09-04T14:43:21.185454Z",
"structure_string": "Er10 Ge20 Ir8\n1.0\n13.012437 0.000000 0.000000\n0.000000 13.012437 0.000000\n0.000000 0.000000 4.327216\nEr Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.673963 0.173963 0.500000 Er\n0.326037 0.826037 0.500000 Er\n0.173963 0.326037 0.500000 Er\n0.826037 0.673963 0.500000 Er\n0.884295 0.384295 0.500000 Er\n0.115705 0.615705 0.500000 Er\n0.384295 0.115705 0.500000 Er\n0.615705 0.884295 0.500000 Er\n0.566317 0.066317 0.000000 Ge\n0.433683 0.933683 0.000000 Ge\n0.066317 0.433683 0.000000 Ge\n0.933683 0.566317 0.000000 Ge\n0.663232 0.700085 0.000000 Ge\n0.336768 0.299915 0.000000 Ge\n0.163232 0.799915 0.000000 Ge\n0.836768 0.200085 0.000000 Ge\n0.299915 0.663232 0.000000 Ge\n0.700085 0.336768 0.000000 Ge\n0.200085 0.163232 0.000000 Ge\n0.799915 0.836768 0.000000 Ge\n0.655913 0.509012 0.500000 Ge\n0.344087 0.490988 0.500000 Ge\n0.155913 0.990988 0.500000 Ge\n0.844087 0.009012 0.500000 Ge\n0.490988 0.655913 0.500000 Ge\n0.509012 0.344087 0.500000 Ge\n0.009012 0.155913 0.500000 Ge\n0.990988 0.844087 0.500000 Ge\n0.746550 0.520946 0.000000 Ir\n0.253450 0.479054 0.000000 Ir\n0.246550 0.979054 0.000000 Ir\n0.753450 0.020946 0.000000 Ir\n0.479054 0.746550 0.000000 Ir\n0.520946 0.253450 0.000000 Ir\n0.020946 0.246550 0.000000 Ir\n0.979054 0.753450 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Ir"
],
"chemical_system": "Er-Ge-Ir",
"density": 10.568184677953083,
"density_atomic": 0.05186301287487175,
"volume": 732.6994305495016,
"volume_molar": 11.611629225107745,
"formula_full": "Er10 Ge20 Ir8",
"formula_reduced": "Er5(Ge5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -235.76233452,
"energy_per_atom": -6.204271961052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.76233452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.131000Z",
"spacegroup": 127
},
{
"id": "mp-1202636",
"created_at": "2022-09-04T14:44:26.770160Z",
"structure_string": "Yb10 Ge20 Rh8\n1.0\n13.020534 0.000000 0.000000\n0.000000 13.020534 0.000000\n0.000000 0.000000 4.371325\nYb Ge Rh\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Yb\n0.675171 0.175171 0.500000 Yb\n0.324829 0.824829 0.500000 Yb\n0.175171 0.324829 0.500000 Yb\n0.824829 0.675171 0.500000 Yb\n0.888345 0.388345 0.500000 Yb\n0.111655 0.611655 0.500000 Yb\n0.388345 0.111655 0.500000 Yb\n0.611655 0.888345 0.500000 Yb\n0.565480 0.065480 0.000000 Ge\n0.434520 0.934520 0.000000 Ge\n0.065480 0.434520 0.000000 Ge\n0.934520 0.565480 0.000000 Ge\n0.656464 0.700638 0.000000 Ge\n0.343536 0.299362 0.000000 Ge\n0.156464 0.799362 0.000000 Ge\n0.843536 0.200638 0.000000 Ge\n0.299362 0.656464 0.000000 Ge\n0.700638 0.343536 0.000000 Ge\n0.200638 0.156464 0.000000 Ge\n0.799362 0.843536 0.000000 Ge\n0.656083 0.502698 0.500000 Ge\n0.343917 0.497302 0.500000 Ge\n0.156083 0.997302 0.500000 Ge\n0.843917 0.002698 0.500000 Ge\n0.497302 0.656083 0.500000 Ge\n0.502698 0.343917 0.500000 Ge\n0.002698 0.156083 0.500000 Ge\n0.997302 0.843917 0.500000 Ge\n0.747148 0.526230 0.000000 Rh\n0.252852 0.473770 0.000000 Rh\n0.247148 0.973770 0.000000 Rh\n0.752852 0.026230 0.000000 Rh\n0.473770 0.747148 0.000000 Rh\n0.526230 0.252852 0.000000 Rh\n0.026230 0.247148 0.000000 Rh\n0.973770 0.752852 0.000000 Rh\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Yb",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Yb",
"density": 8.977129406958854,
"density_atomic": 0.05127585467982864,
"volume": 741.0895486243115,
"volume_molar": 11.74459362521176,
"formula_full": "Yb10 Ge20 Rh8",
"formula_reduced": "Yb5(Ge5Rh2)2",
"formula_anonymous": "A4B5C10",
"energy": -193.39566736,
"energy_per_atom": -5.089359667368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.39566736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.256000Z",
"spacegroup": 127
},
{
"id": "mp-1195957",
"created_at": "2022-09-04T14:44:42.558924Z",
"structure_string": "Er10 Si20 Ir8\n1.0\n12.617104 0.000000 0.000000\n0.000000 12.617104 0.000000\n0.000000 0.000000 4.246035\nEr Si Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.675129 0.175129 0.500000 Er\n0.324871 0.824871 0.500000 Er\n0.175129 0.324871 0.500000 Er\n0.824871 0.675129 0.500000 Er\n0.884115 0.384115 0.500000 Er\n0.115885 0.615885 0.500000 Er\n0.384115 0.115885 0.500000 Er\n0.615885 0.884115 0.500000 Er\n0.565454 0.065454 0.000000 Si\n0.434546 0.934546 0.000000 Si\n0.065454 0.434546 0.000000 Si\n0.934546 0.565454 0.000000 Si\n0.663984 0.700485 0.000000 Si\n0.336016 0.299515 0.000000 Si\n0.163984 0.799515 0.000000 Si\n0.836016 0.200485 0.000000 Si\n0.299515 0.663984 0.000000 Si\n0.700485 0.336016 0.000000 Si\n0.200485 0.163984 0.000000 Si\n0.799515 0.836016 0.000000 Si\n0.656113 0.503755 0.500000 Si\n0.343887 0.496245 0.500000 Si\n0.156113 0.996245 0.500000 Si\n0.843887 0.003755 0.500000 Si\n0.496245 0.656113 0.500000 Si\n0.503755 0.343887 0.500000 Si\n0.003755 0.156113 0.500000 Si\n0.996245 0.843887 0.500000 Si\n0.745893 0.520477 0.000000 Ir\n0.254107 0.479523 0.000000 Ir\n0.245893 0.979523 0.000000 Ir\n0.754107 0.020477 0.000000 Ir\n0.479523 0.745893 0.000000 Ir\n0.520477 0.254107 0.000000 Ir\n0.020477 0.245893 0.000000 Ir\n0.979523 0.754107 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Er",
"Si",
"Ir"
],
"chemical_system": "Er-Ir-Si",
"density": 9.266633588794763,
"density_atomic": 0.05621868218567742,
"volume": 675.9318881665478,
"volume_molar": 10.711992038714548,
"formula_full": "Er10 Si20 Ir8",
"formula_reduced": "Er5(Si5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -257.47594896,
"energy_per_atom": -6.77568286736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.89594896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.929000Z",
"spacegroup": 127
},
{
"id": "mp-763578",
"created_at": "2022-09-04T14:44:57.590558Z",
"structure_string": "Li4 Ni5 O10\n1.0\n5.070178 0.000000 0.000000\n-1.747889 5.553222 0.000000\n-0.754537 -1.961024 6.070724\nLi Ni O\n4 5 10\ndirect\n0.599097 0.193375 0.189975 Li\n0.400903 0.806625 0.810025 Li\n0.195981 0.388136 0.390684 Li\n0.804019 0.611864 0.609316 Li\n0.604945 0.702754 0.202486 Ni\n0.203189 0.903106 0.398890 Ni\n0.395055 0.297246 0.797514 Ni\n0.000000 0.500000 0.000000 Ni\n0.796811 0.096894 0.601110 Ni\n0.666741 0.625785 0.909225 O\n0.479970 0.238669 0.514001 O\n0.673564 0.163096 0.873291 O\n0.520030 0.761331 0.485999 O\n0.333259 0.374215 0.090775 O\n0.326436 0.836904 0.126709 O\n0.103964 0.419082 0.701157 O\n0.875489 0.034196 0.317193 O\n0.124511 0.965804 0.682807 O\n0.896036 0.580918 0.298843 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.675074630552657,
"density_atomic": 0.1111590612437067,
"volume": 170.9262365786279,
"volume_molar": 5.41758871712399,
"formula_full": "Li4 Ni5 O10",
"formula_reduced": "Li4(NiO2)5",
"formula_anonymous": "A4B5C10",
"energy": -112.27790122,
"energy_per_atom": -5.909363222105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.70290122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9983621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.192000Z",
"spacegroup": 2
}
]
}