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=-band_gap&page=10395",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10393",
"results": [
{
"id": "mp-1092301",
"created_at": "2022-09-04T14:48:01.210612Z",
"structure_string": "La2 Ga4 Pd4\n1.0\n4.443478 0.000000 0.000000\n0.000000 4.443478 0.000000\n0.000000 0.000000 10.123222\nLa Ga Pd\n2 4 4\ndirect\n0.000000 0.500000 0.251005 La\n0.500000 0.000000 0.748995 La\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.876974 Ga\n0.500000 0.000000 0.123026 Ga\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.628519 Pd\n0.500000 0.000000 0.371481 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Ga",
"Pd"
],
"chemical_system": "Ga-La-Pd",
"density": 8.161407821803424,
"density_atomic": 0.05003053770421758,
"volume": 199.87792374170303,
"volume_molar": 12.036929915890816,
"formula_full": "La2 Ga4 Pd4",
"formula_reduced": "La(GaPd)2",
"formula_anonymous": "AB2C2",
"energy": -51.05694742,
"energy_per_atom": -5.105694742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.05694742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0160067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.702000Z",
"spacegroup": 129
},
{
"id": "mp-11482",
"created_at": "2022-09-04T14:47:55.299811Z",
"structure_string": "Mo2 Ir6\n1.0\n2.773342 -4.803570 0.000000\n2.773342 4.803570 0.000000\n0.000000 0.000000 4.423083\nMo Ir\n2 6\ndirect\n0.333333 0.666667 0.250000 Mo\n0.666667 0.333333 0.750000 Mo\n0.833622 0.667245 0.250000 Ir\n0.166378 0.833622 0.750000 Ir\n0.667245 0.833622 0.750000 Ir\n0.332755 0.166378 0.250000 Ir\n0.833622 0.166378 0.250000 Ir\n0.166378 0.332755 0.750000 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mo",
"Ir"
],
"chemical_system": "Ir-Mo",
"density": 18.954289409768677,
"density_atomic": 0.06788398826083042,
"volume": 117.84811418653877,
"volume_molar": 8.871224149148615,
"formula_full": "Mo2 Ir6",
"formula_reduced": "MoIr3",
"formula_anonymous": "AB3",
"energy": -77.45417496,
"energy_per_atom": -9.68177187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.45417496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.620000Z",
"spacegroup": 194
},
{
"id": "mp-1071675",
"created_at": "2022-09-04T14:48:00.372075Z",
"structure_string": "Gd2 Si2 Pt2\n1.0\n-2.057228 2.057228 7.276815\n2.057228 -2.057228 7.276815\n2.057228 2.057228 -7.276815\nGd Si Pt\n2 2 2\ndirect\n0.749724 0.249724 0.500000 Gd\n0.999724 0.999724 0.000000 Gd\n0.169060 0.669060 0.500000 Si\n0.419060 0.419060 0.000000 Si\n0.335216 0.835216 0.500000 Pt\n0.585216 0.585216 0.000000 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"Si",
"Pt"
],
"chemical_system": "Gd-Pt-Si",
"density": 10.255945042561187,
"density_atomic": 0.04870629241755868,
"volume": 123.1873686578737,
"volume_molar": 12.364194565195461,
"formula_full": "Gd2 Si2 Pt2",
"formula_reduced": "GdSiPt",
"formula_anonymous": "ABC",
"energy": -58.07181779999999,
"energy_per_atom": -9.678636299999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.07181779999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.073956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.274000Z",
"spacegroup": 109
},
{
"id": "mp-1216004",
"created_at": "2022-09-04T14:48:00.389365Z",
"structure_string": "Y1 Th1 B8 Rh8\n1.0\n5.363008 0.000000 0.000000\n0.000000 5.363008 0.000000\n0.000000 0.000000 7.558280\nY Th B Rh\n1 1 8 8\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Th\n0.333622 0.000000 0.151387 B\n0.666378 0.000000 0.151387 B\n0.500000 0.831926 0.650193 B\n0.500000 0.168074 0.650193 B\n0.168074 0.500000 0.349807 B\n0.831926 0.500000 0.349807 B\n0.000000 0.666378 0.848613 B\n0.000000 0.333622 0.848613 B\n0.750598 0.000000 0.853265 Rh\n0.249402 0.000000 0.853265 Rh\n0.500000 0.250107 0.357535 Rh\n0.500000 0.749893 0.357535 Rh\n0.749893 0.500000 0.642465 Rh\n0.250107 0.500000 0.642465 Rh\n0.000000 0.249402 0.146735 Rh\n0.000000 0.750598 0.146735 Rh\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Y",
"Th",
"B",
"Rh"
],
"chemical_system": "B-Rh-Th-Y",
"density": 9.400542795824554,
"density_atomic": 0.08280043892429939,
"volume": 217.39015195869393,
"volume_molar": 7.273078305183582,
"formula_full": "Y1 Th1 B8 Rh8",
"formula_reduced": "YTh(BRh)8",
"formula_anonymous": "ABC8D8",
"energy": -136.65294245,
"energy_per_atom": -7.591830136111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.65294245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0278904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.278000Z",
"spacegroup": 115
},
{
"id": "mp-705670",
"created_at": "2022-09-04T14:48:00.401883Z",
"structure_string": "V4 Cu4 O14\n1.0\n5.136359 4.229975 0.000000\n-5.136359 4.229975 0.000000\n0.000000 2.862449 6.137172\nV Cu O\n4 4 14\ndirect\n0.355335 0.253719 0.117881 V\n0.253719 0.355335 0.617881 V\n0.746281 0.644665 0.382119 V\n0.644665 0.746281 0.882119 V\n0.199877 0.893044 0.977368 Cu\n0.893044 0.199877 0.477368 Cu\n0.106956 0.800123 0.522632 Cu\n0.800123 0.106956 0.022632 Cu\n0.217248 0.308421 0.366944 O\n0.691579 0.782752 0.133056 O\n0.375853 0.628693 0.954561 O\n0.628693 0.375853 0.454561 O\n0.980670 0.330770 0.732722 O\n0.371307 0.624147 0.545439 O\n0.624147 0.371307 0.045439 O\n0.308421 0.217248 0.866944 O\n0.782752 0.691579 0.633056 O\n0.911910 0.088090 0.250000 O\n0.330770 0.980670 0.232722 O\n0.669230 0.019330 0.767278 O\n0.088090 0.911910 0.750000 O\n0.019330 0.669230 0.267278 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 4.246242763896429,
"density_atomic": 0.08249568232109014,
"volume": 266.6806235309562,
"volume_molar": 7.299946603945393,
"formula_full": "V4 Cu4 O14",
"formula_reduced": "V2Cu2O7",
"formula_anonymous": "A2B2C7",
"energy": -157.19142152,
"energy_per_atom": -7.145064614545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.77342152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.428000Z",
"spacegroup": 15
},
{
"id": "mp-1193908",
"created_at": "2022-09-04T14:48:00.553632Z",
"structure_string": "V2 Co21 B6\n1.0\n-5.205443 -5.205443 0.000000\n-5.205443 0.000000 -5.205443\n0.000000 -5.205443 -5.205443\nV Co B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.000000 0.000000 0.000000 Co\n0.858957 0.380348 0.380348 Co\n0.380348 0.858957 0.380348 Co\n0.380348 0.380348 0.858957 Co\n0.380348 0.380348 0.380348 Co\n0.141043 0.619652 0.619652 Co\n0.619652 0.141043 0.619652 Co\n0.619652 0.619652 0.141043 Co\n0.619652 0.619652 0.619652 Co\n0.661903 0.000000 0.000000 Co\n0.661903 0.000000 0.338097 Co\n0.661903 0.338097 0.000000 Co\n0.000000 0.661903 0.338097 Co\n0.000000 0.661903 0.000000 Co\n0.338097 0.661903 0.000000 Co\n0.000000 0.338097 0.661903 Co\n0.338097 0.000000 0.661903 Co\n0.000000 0.000000 0.661903 Co\n0.338097 0.000000 0.000000 Co\n0.000000 0.338097 0.000000 Co\n0.000000 0.000000 0.338097 Co\n0.725152 0.274848 0.274848 B\n0.725152 0.274848 0.725152 B\n0.725152 0.725152 0.274848 B\n0.274848 0.725152 0.725152 B\n0.274848 0.725152 0.274848 B\n0.274848 0.274848 0.725152 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"V",
"Co",
"B"
],
"chemical_system": "B-Co-V",
"density": 8.266471388611,
"density_atomic": 0.1028004264810533,
"volume": 282.0999969814801,
"volume_molar": 5.85808927661396,
"formula_full": "V2 Co21 B6",
"formula_reduced": "V2(Co7B2)3",
"formula_anonymous": "A2B6C21",
"energy": -214.62348922,
"energy_per_atom": -7.400809973103448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.62348922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.1176506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.094000Z",
"spacegroup": 225
},
{
"id": "mp-8639",
"created_at": "2022-09-04T14:48:00.577842Z",
"structure_string": "Ru1\n1.0\n0.000000 1.912736 1.912736\n1.912736 0.000000 1.912736\n1.912736 1.912736 0.000000\nRu\n1\ndirect\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Ru"
],
"chemical_system": "Ru",
"density": 11.991576208997964,
"density_atomic": 0.07145044017988411,
"volume": 13.995715036637888,
"volume_molar": 8.428416598748191,
"formula_full": "Ru1",
"formula_reduced": "Ru",
"formula_anonymous": "A",
"energy": -9.16714577,
"energy_per_atom": -9.16714577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.16714577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.720000Z",
"spacegroup": 225
},
{
"id": "mp-1234398",
"created_at": "2022-09-04T14:47:55.276763Z",
"structure_string": "Mg1 V6 O5 F19\n1.0\n5.462606 -0.065146 -0.068568\n-0.064831 5.188678 -0.024175\n-2.857623 -0.044461 15.674091\nMg V O F\n1 6 5 19\ndirect\n0.318435 0.996509 0.448763 Mg\n0.050038 0.961360 0.005397 V\n0.130840 0.494245 0.315153 V\n0.309359 0.048030 0.674638 V\n0.536433 0.451755 0.993371 V\n0.666091 0.025460 0.319229 V\n0.813105 0.494588 0.671179 V\n0.048891 0.224183 0.654266 O\n0.533035 0.272306 0.652950 O\n0.701059 0.222060 0.966753 O\n0.296927 0.792683 0.032599 O\n0.852264 0.314772 0.298987 O\n0.211878 0.271708 0.970191 F\n0.117549 0.728120 0.689395 F\n0.029185 0.121399 0.102888 F\n0.214403 0.351939 0.430700 F\n0.385810 0.072036 0.786828 F\n0.142265 0.656444 0.218327 F\n0.271127 0.904577 0.557544 F\n0.444916 0.618792 0.896574 F\n0.348409 0.214841 0.289263 F\n0.435341 0.737536 0.365374 F\n0.617099 0.777671 0.689516 F\n0.539855 0.394224 0.103623 F\n0.663105 0.109093 0.434932 F\n0.888797 0.430995 0.782284 F\n0.630912 0.847969 0.223450 F\n0.776998 0.568311 0.559109 F\n0.948463 0.886736 0.895908 F\n0.804852 0.706311 0.030137 F\n0.986843 0.828345 0.364781 F\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"V",
"O",
"F"
],
"chemical_system": "F-Mg-O-V",
"density": 2.888617598120974,
"density_atomic": 0.06995084484250014,
"volume": 443.16834299569865,
"volume_molar": 8.609103683535668,
"formula_full": "Mg1 V6 O5 F19",
"formula_reduced": "MgV6O5F19",
"formula_anonymous": "AB5C6D19",
"energy": -205.07278829,
"energy_per_atom": -6.61525123516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.65978829,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.789000Z",
"spacegroup": 1
},
{
"id": "mp-1040093",
"created_at": "2022-09-04T14:48:00.465775Z",
"structure_string": "Li1 Hf1 Mg30 O31\n1.0\n8.549668 0.000000 0.000000\n0.000000 8.560132 0.000000\n0.000000 0.000000 8.564220\nLi Hf Mg O\n1 1 30 31\ndirect\n0.000000 0.008055 0.000000 Li\n0.500000 0.999825 0.000000 Hf\n0.000000 0.000327 0.500000 Mg\n0.500000 0.000057 0.500000 Mg\n0.000000 0.499804 0.000000 Mg\n0.500000 0.499717 0.000000 Mg\n0.000000 0.499310 0.500000 Mg\n0.500000 0.499670 0.500000 Mg\n0.241764 0.999727 0.253263 Mg\n0.758236 0.999727 0.253263 Mg\n0.241764 0.999727 0.746737 Mg\n0.758236 0.999727 0.746737 Mg\n0.248498 0.499882 0.250469 Mg\n0.751502 0.499882 0.250469 Mg\n0.248498 0.499882 0.749531 Mg\n0.751502 0.499882 0.749531 Mg\n0.241843 0.746071 0.000000 Mg\n0.758157 0.746071 0.000000 Mg\n0.249198 0.749338 0.500000 Mg\n0.750802 0.749338 0.500000 Mg\n0.242263 0.253176 0.000000 Mg\n0.757737 0.253176 0.000000 Mg\n0.248646 0.250433 0.500000 Mg\n0.751354 0.250433 0.500000 Mg\n0.000000 0.751454 0.250798 Mg\n0.500000 0.746425 0.253491 Mg\n0.000000 0.751454 0.749202 Mg\n0.500000 0.746425 0.746509 Mg\n0.000000 0.248046 0.248354 Mg\n0.500000 0.253171 0.253461 Mg\n0.000000 0.248046 0.751646 Mg\n0.500000 0.253171 0.746539 Mg\n0.500000 0.745269 0.000000 O\n0.000000 0.748898 0.500000 O\n0.500000 0.749352 0.500000 O\n0.000000 0.255941 0.000000 O\n0.500000 0.254250 0.000000 O\n0.000000 0.250521 0.500000 O\n0.500000 0.250400 0.500000 O\n0.251225 0.750588 0.250082 O\n0.748775 0.750588 0.250082 O\n0.251225 0.750588 0.749918 O\n0.748775 0.750588 0.749918 O\n0.250574 0.248995 0.249195 O\n0.749426 0.248995 0.249195 O\n0.250574 0.248995 0.750805 O\n0.749426 0.248995 0.750805 O\n0.257076 0.000389 0.000000 O\n0.742924 0.000389 0.000000 O\n0.251169 0.999826 0.500000 O\n0.748831 0.999826 0.500000 O\n0.252043 0.499000 0.000000 O\n0.747957 0.499000 0.000000 O\n0.250521 0.499855 0.500000 O\n0.749479 0.499855 0.500000 O\n0.000000 0.000159 0.256479 O\n0.500000 0.999836 0.254431 O\n0.000000 0.000159 0.743521 O\n0.500000 0.999836 0.745569 O\n0.000000 0.498889 0.251960 O\n0.500000 0.499849 0.250600 O\n0.000000 0.498889 0.748040 O\n0.500000 0.499849 0.749400 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Li",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Li-Mg-O",
"density": 3.7370066722346964,
"density_atomic": 0.10051318205909379,
"volume": 626.7834597352712,
"volume_molar": 5.99139400089777,
"formula_full": "Li1 Hf1 Mg30 O31",
"formula_reduced": "LiHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -399.20638344,
"energy_per_atom": -6.336609260952382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.90938344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9234519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.497000Z",
"spacegroup": 25
},
{
"id": "mp-1247216",
"created_at": "2022-09-04T14:48:00.577658Z",
"structure_string": "Lu1 Mg2 W3 S8\n1.0\n6.434926 -0.013858 3.689113\n2.132020 6.072173 3.688927\n-0.023733 -0.017015 7.419394\nLu Mg W S\n1 2 3 8\ndirect\n0.499996 0.500014 0.499994 Lu\n0.875003 0.875004 0.875058 Mg\n0.125005 0.124990 0.124948 Mg\n0.500005 0.500000 0.999992 W\n0.000005 0.499984 0.500009 W\n0.499986 0.999998 0.500014 W\n0.738162 0.738111 0.738344 S\n0.248266 0.248326 0.724012 S\n0.248168 0.723927 0.248336 S\n0.723947 0.248192 0.248300 S\n0.751821 0.276076 0.751653 S\n0.276043 0.751804 0.751700 S\n0.261847 0.261884 0.261651 S\n0.751749 0.751685 0.275991 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Lu",
"Mg",
"W",
"S"
],
"chemical_system": "Lu-Mg-S-W",
"density": 5.888205131461731,
"density_atomic": 0.048121967932613856,
"volume": 290.9274204996038,
"volume_molar": 12.514327694230884,
"formula_full": "Lu1 Mg2 W3 S8",
"formula_reduced": "LuMg2W3S8",
"formula_anonymous": "AB2C3D8",
"energy": -93.97890714,
"energy_per_atom": -6.712779081428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.95490714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.418243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.497000Z",
"spacegroup": 166
},
{
"id": "mp-1181967",
"created_at": "2022-09-04T14:48:00.602839Z",
"structure_string": "Ca1 Cu3 Ni1 Se4\n1.0\n5.874384 0.000000 0.000000\n0.000000 5.874384 0.000000\n0.000000 0.000000 5.874384\nCa Cu Ni Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ni\n0.228836 0.228836 0.228836 Se\n0.771164 0.771164 0.228836 Se\n0.228836 0.771164 0.771164 Se\n0.771164 0.228836 0.771164 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Ni",
"Se"
],
"chemical_system": "Ca-Cu-Ni-Se",
"density": 4.957885218865089,
"density_atomic": 0.04439719296412727,
"volume": 202.71551868767827,
"volume_molar": 13.564237641928989,
"formula_full": "Ca1 Cu3 Ni1 Se4",
"formula_reduced": "CaCu3NiSe4",
"formula_anonymous": "ABC3D4",
"energy": -39.53845449,
"energy_per_atom": -4.39316161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.65045449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7353576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.997000Z",
"spacegroup": 215
},
{
"id": "mp-2759",
"created_at": "2022-09-04T14:47:55.256606Z",
"structure_string": "Ho6 Fe23\n1.0\n0.000000 5.991412 5.991412\n5.991412 0.000000 5.991412\n5.991412 5.991412 0.000000\nHo Fe\n6 23\ndirect\n0.209723 0.790277 0.209723 Ho\n0.209723 0.790277 0.790277 Ho\n0.790277 0.209723 0.209723 Ho\n0.790277 0.790277 0.209723 Ho\n0.209723 0.209723 0.790277 Ho\n0.790277 0.209723 0.790277 Ho\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.175488 0.175488 0.175488 Fe\n0.526464 0.824512 0.824512 Fe\n0.824512 0.526464 0.824512 Fe\n0.824512 0.824512 0.526464 Fe\n0.175488 0.473536 0.175488 Fe\n0.175488 0.175488 0.473536 Fe\n0.473536 0.175488 0.175488 Fe\n0.824512 0.824512 0.824512 Fe\n0.378398 0.378398 0.378398 Fe\n0.135193 0.621602 0.621602 Fe\n0.621602 0.135193 0.621602 Fe\n0.621602 0.621602 0.135193 Fe\n0.378398 0.864807 0.378398 Fe\n0.378398 0.378398 0.864807 Fe\n0.864807 0.378398 0.378398 Fe\n0.621602 0.621602 0.621602 Fe\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Ho",
"Fe"
],
"chemical_system": "Fe-Ho",
"density": 8.778599557716216,
"density_atomic": 0.06741871140891925,
"volume": 430.14764586798975,
"volume_molar": 8.93244714137816,
"formula_full": "Ho6 Fe23",
"formula_reduced": "Ho6Fe23",
"formula_anonymous": "A6B23",
"energy": -224.02466203,
"energy_per_atom": -7.724988345862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.02466203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.0957704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.057000Z",
"spacegroup": 225
}
]
}