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=21",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=19",
"results": [
{
"id": "mp-780886",
"created_at": "2022-09-04T14:39:06.597512Z",
"structure_string": "Mn3 Cr3 Co2 O16\n1.0\n5.815800 0.000127 -0.028161\n-2.907785 5.036556 -0.000013\n-0.044784 -0.025933 8.698247\nMn Cr Co O\n3 3 2 16\ndirect\n0.658794 0.829410 0.211334 Mn\n0.828078 0.661892 0.712558 Mn\n0.828075 0.166231 0.712547 Mn\n0.162564 0.832876 0.200479 Cr\n0.162617 0.329681 0.200471 Cr\n0.324252 0.162144 0.701114 Cr\n0.338100 0.669054 0.483109 Co\n0.667595 0.333806 0.982468 Co\n0.173015 0.832265 0.606152 O\n0.059624 0.529804 0.339794 O\n0.339896 0.669937 0.092892 O\n0.994769 0.997388 0.314065 O\n0.992105 0.996089 0.818706 O\n0.173012 0.340766 0.606146 O\n0.476269 0.952533 0.342304 O\n0.476291 0.523759 0.342301 O\n0.348429 0.174197 0.106518 O\n0.659569 0.829802 0.602171 O\n0.523166 0.473839 0.844083 O\n0.523165 0.049373 0.844071 O\n0.671786 0.335920 0.599721 O\n0.832035 0.656737 0.103465 O\n0.954744 0.477383 0.845788 O\n0.832047 0.175315 0.103464 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Mn-O",
"density": 4.527464083617426,
"density_atomic": 0.09419879569920896,
"volume": 254.78032730519868,
"volume_molar": 6.393012474628242,
"formula_full": "Mn3 Cr3 Co2 O16",
"formula_reduced": "Mn3Cr3(CoO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -188.60803932,
"energy_per_atom": -7.858668304999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.33903932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9252669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.669000Z",
"spacegroup": 8
},
{
"id": "mp-1211735",
"created_at": "2022-09-04T14:39:06.428413Z",
"structure_string": "K2 Al2 Fe4 F4\n1.0\n6.466750 0.000000 0.000000\n0.000000 6.466750 0.000000\n0.000000 0.000000 6.649724\nK Al Fe F\n2 2 4 4\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.147041 0.647041 0.000000 Fe\n0.852959 0.352959 0.000000 Fe\n0.352959 0.147041 0.000000 Fe\n0.647041 0.852959 0.000000 Fe\n0.000000 0.000000 0.277882 F\n0.000000 0.000000 0.722118 F\n0.500000 0.500000 0.722118 F\n0.500000 0.500000 0.277882 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Al",
"Fe",
"F"
],
"chemical_system": "Al-F-Fe-K",
"density": 2.5768410968862216,
"density_atomic": 0.04315245242923719,
"volume": 278.0838474864898,
"volume_molar": 13.955500605383447,
"formula_full": "K2 Al2 Fe4 F4",
"formula_reduced": "KAlFe2F2",
"formula_anonymous": "ABC2D2",
"energy": -57.34831448,
"energy_per_atom": -4.779026206666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.47631448,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.7797179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.478000Z",
"spacegroup": 127
},
{
"id": "mp-561598",
"created_at": "2022-09-04T14:39:06.478935Z",
"structure_string": "Ba1 Pb1 O3\n1.0\n4.670138 0.000000 0.000000\n0.000000 4.670138 0.000000\n0.000000 0.000000 4.670138\nBa Pb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pb\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb",
"density": 6.399226750646413,
"density_atomic": 0.04908862445120428,
"volume": 101.85659215140905,
"volume_molar": 12.26789470539393,
"formula_full": "Ba1 Pb1 O3",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
"energy": -25.54387158,
"energy_per_atom": -5.108774316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.48287158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.616000Z",
"spacegroup": 221
},
{
"id": "mp-16228",
"created_at": "2022-09-04T14:39:05.976798Z",
"structure_string": "Y2 S4\n1.0\n0.000000 3.914717 3.914717\n3.914717 0.000000 3.914717\n3.914717 3.914717 0.000000\nY S\n2 4\ndirect\n0.500000 0.500000 0.500000 Y\n0.750000 0.750000 0.750000 Y\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.625000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Y",
"S"
],
"chemical_system": "S-Y",
"density": 4.235855750758332,
"density_atomic": 0.05000577233165463,
"volume": 119.98614800319528,
"volume_molar": 12.042891208757247,
"formula_full": "Y2 S4",
"formula_reduced": "YS2",
"formula_anonymous": "AB2",
"energy": -31.82222388,
"energy_per_atom": -5.30370398,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.810223879999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5265556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.357000Z",
"spacegroup": 227
},
{
"id": "mp-776731",
"created_at": "2022-09-04T14:39:06.480521Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.712749 0.000000 0.000000\n-0.012708 8.722325 0.000000\n-0.103088 -0.425418 10.161391\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.257201 0.086403 0.121204 Na\n0.997613 0.259399 0.370991 Na\n0.000617 0.257323 0.876824 Na\n0.501295 0.255593 0.871842 Na\n0.499850 0.745731 0.123777 Na\n0.502128 0.739725 0.627646 Na\n0.240175 0.092848 0.618395 Li\n0.464095 0.289539 0.388522 Li\n0.972901 0.720147 0.117110 Li\n0.983201 0.723147 0.624827 Li\n0.760340 0.900456 0.378646 Li\n0.766898 0.897438 0.875605 Li\n0.744248 0.358312 0.117490 Fe\n0.749273 0.347543 0.608443 Fe\n0.242342 0.661156 0.391318 Fe\n0.242357 0.647172 0.888395 Fe\n0.246574 0.419635 0.148412 P\n0.243764 0.410059 0.642396 P\n0.746678 0.594872 0.358205 P\n0.753124 0.591381 0.857903 P\n0.760283 0.043576 0.134899 C\n0.762489 0.040844 0.636620 C\n0.262861 0.961546 0.369508 C\n0.245083 0.938245 0.848126 C\n0.283596 0.106098 0.348783 O\n0.249162 0.081674 0.820123 O\n0.753769 0.069200 0.010437 O\n0.761725 0.072981 0.513254 O\n0.744966 0.158642 0.221200 O\n0.746623 0.153308 0.725672 O\n0.062970 0.316117 0.113582 O\n0.430910 0.329710 0.096167 O\n0.063338 0.303695 0.604754 O\n0.430265 0.317693 0.593821 O\n0.266623 0.442445 0.301773 O\n0.728076 0.432298 0.414298 O\n0.253626 0.434047 0.795514 O\n0.749624 0.435047 0.924113 O\n0.227304 0.579756 0.088498 O\n0.771288 0.575618 0.205528 O\n0.229626 0.568834 0.581043 O\n0.779545 0.563246 0.705986 O\n0.561914 0.697006 0.389309 O\n0.926665 0.688981 0.417109 O\n0.562164 0.688068 0.883980 O\n0.926497 0.695063 0.914036 O\n0.244972 0.861741 0.270035 O\n0.225845 0.832693 0.754079 O\n0.256453 0.912221 0.488111 O\n0.259417 0.894378 0.968281 O\n0.780234 0.905810 0.178014 O\n0.777411 0.901538 0.675395 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.854896400460166,
"density_atomic": 0.08740122253640613,
"volume": 594.9573528944621,
"volume_molar": 6.890224856398932,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -363.7256172,
"energy_per_atom": -6.994723407692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.4656172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5099329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.354000Z",
"spacegroup": 1
},
{
"id": "mp-695252",
"created_at": "2022-09-04T14:39:06.142944Z",
"structure_string": "Sr2 La14 Zn3 Cu5 O32\n1.0\n5.401872 0.000000 0.000000\n0.000000 5.561783 0.000000\n0.000000 0.076726 25.941352\nSr La Zn Cu O\n2 14 3 5 32\ndirect\n0.000000 0.504871 0.318781 Sr\n0.000000 0.995778 0.072155 Sr\n0.000000 0.513242 0.820304 La\n0.000000 0.016617 0.932376 La\n0.500000 0.514988 0.569374 La\n0.500000 0.014220 0.679834 La\n0.500000 0.986673 0.820362 La\n0.500000 0.485203 0.931160 La\n0.000000 0.022657 0.426169 La\n0.000000 0.982558 0.569240 La\n0.000000 0.486430 0.680721 La\n0.500000 0.518938 0.070825 La\n0.500000 0.014068 0.180032 La\n0.500000 0.979456 0.317834 La\n0.500000 0.490109 0.428218 La\n0.000000 0.484030 0.180833 La\n0.000000 0.999129 0.751029 Zn\n0.500000 0.002483 0.496586 Zn\n0.500000 0.500951 0.751421 Zn\n0.000000 0.998820 0.249375 Cu\n0.000000 0.498458 0.498759 Cu\n0.500000 0.000558 0.002245 Cu\n0.500000 0.498448 0.250493 Cu\n0.000000 0.503368 0.002243 Cu\n0.251236 0.748112 0.993194 O\n0.000000 0.941273 0.840991 O\n0.000000 0.440998 0.906141 O\n0.748544 0.751423 0.742240 O\n0.749508 0.249440 0.757244 O\n0.748764 0.748112 0.993194 O\n0.500000 0.942971 0.591090 O\n0.500000 0.438641 0.658601 O\n0.500000 0.557510 0.840087 O\n0.500000 0.053767 0.907605 O\n0.245704 0.744036 0.494975 O\n0.246258 0.255645 0.507944 O\n0.251456 0.751423 0.742240 O\n0.250492 0.249440 0.757244 O\n0.000000 0.969832 0.338967 O\n0.000000 0.430387 0.410756 O\n0.000000 0.567280 0.594895 O\n0.000000 0.060086 0.658541 O\n0.742248 0.748301 0.244180 O\n0.740784 0.248071 0.253143 O\n0.754296 0.744036 0.494975 O\n0.753742 0.255645 0.507944 O\n0.500000 0.944953 0.090877 O\n0.500000 0.447053 0.156998 O\n0.500000 0.566196 0.344009 O\n0.500000 0.051417 0.410960 O\n0.252908 0.255951 0.002185 O\n0.257752 0.748301 0.244180 O\n0.259216 0.248071 0.253143 O\n0.000000 0.529317 0.092716 O\n0.000000 0.046289 0.166115 O\n0.747092 0.255951 0.002185 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Sr",
"La",
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-La-O-Sr-Zn",
"density": 6.702499291951067,
"density_atomic": 0.07185170709831744,
"volume": 779.3830134525971,
"volume_molar": 8.381346808865201,
"formula_full": "Sr2 La14 Zn3 Cu5 O32",
"formula_reduced": "Sr2La14Zn3Cu5O32",
"formula_anonymous": "A2B3C5D14E32",
"energy": -421.41052328,
"energy_per_atom": -7.525187915714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.42652328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5561003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.180000Z",
"spacegroup": 6
},
{
"id": "mp-982734",
"created_at": "2022-09-04T14:39:06.125238Z",
"structure_string": "W2 N4\n1.0\n4.850497 0.000000 0.000000\n0.000000 4.850497 0.000000\n0.000000 0.000000 2.964512\nW N\n2 4\ndirect\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.802671 0.802671 0.000000 N\n0.197329 0.197329 0.000000 N\n0.697329 0.302671 0.500000 N\n0.302671 0.697329 0.500000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"W",
"N"
],
"chemical_system": "N-W",
"density": 10.087622883218065,
"density_atomic": 0.08602517347967484,
"volume": 69.74702586816194,
"volume_molar": 7.000440122823875,
"formula_full": "W2 N4",
"formula_reduced": "WN2",
"formula_anonymous": "AB2",
"energy": -61.14343991,
"energy_per_atom": -10.190573318333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.69943991000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.285000Z",
"spacegroup": 136
},
{
"id": "mp-1183596",
"created_at": "2022-09-04T14:39:07.141285Z",
"structure_string": "Ca1 Lu1 Pd2\n1.0\n0.000000 3.469880 3.469880\n3.469880 0.000000 3.469880\n3.469880 3.469880 0.000000\nCa Lu Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Lu",
"Pd"
],
"chemical_system": "Ca-Lu-Pd",
"density": 8.503599481003263,
"density_atomic": 0.04787255740113501,
"volume": 83.55517685180453,
"volume_molar": 12.579525905706515,
"formula_full": "Ca1 Lu1 Pd2",
"formula_reduced": "CaLuPd2",
"formula_anonymous": "ABC2",
"energy": -20.11854879,
"energy_per_atom": -5.0296371975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.11854879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.712000Z",
"spacegroup": 225
},
{
"id": "mp-1246317",
"created_at": "2022-09-04T14:39:06.604367Z",
"structure_string": "Cr2 Ga4 N6\n1.0\n5.581352 -0.018158 0.000000\n-2.805184 4.860132 0.000000\n0.000000 0.000000 5.210481\nCr Ga N\n2 4 6\ndirect\n0.000000 0.652873 0.491702 Cr\n0.000000 0.347127 0.991702 Cr\n0.336336 0.330486 0.494906 Ga\n0.663664 0.994150 0.494906 Ga\n0.663664 0.669514 0.994906 Ga\n0.336336 0.005850 0.994906 Ga\n0.332997 0.333952 0.871515 N\n0.667003 0.000955 0.871515 N\n0.667003 0.666048 0.371515 N\n0.332997 0.999045 0.371515 N\n0.000000 0.673991 0.863456 N\n0.000000 0.326009 0.363456 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"N"
],
"chemical_system": "Cr-Ga-N",
"density": 5.495998977239558,
"density_atomic": 0.08506134047188069,
"volume": 141.07466368892838,
"volume_molar": 7.079762353369897,
"formula_full": "Cr2 Ga4 N6",
"formula_reduced": "CrGa2N3",
"formula_anonymous": "AB2C3",
"energy": -86.83047056,
"energy_per_atom": -7.235872546666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.66447056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.199000Z",
"spacegroup": 36
},
{
"id": "mp-1443713",
"created_at": "2022-09-04T14:39:06.407488Z",
"structure_string": "K4 Mo8 O26\n1.0\n8.248811 0.000000 0.000000\n-2.849143 8.044143 0.000000\n-2.342126 -4.101776 9.190008\nK Mo O\n4 8 26\ndirect\n0.310890 0.351393 0.430333 K\n0.689110 0.648607 0.569667 K\n0.375525 0.925897 0.309432 K\n0.624475 0.074103 0.690568 K\n0.765032 0.455908 0.050941 Mo\n0.234968 0.544092 0.949059 Mo\n0.769255 0.846074 0.062043 Mo\n0.230745 0.153926 0.937957 Mo\n0.047986 0.875165 0.731044 Mo\n0.952014 0.124835 0.268956 Mo\n0.065189 0.493531 0.709858 Mo\n0.934811 0.506469 0.290142 Mo\n0.694647 0.978121 0.962022 O\n0.305353 0.021879 0.037978 O\n0.068076 0.979854 0.882938 O\n0.931924 0.020146 0.117062 O\n0.286267 0.007062 0.611230 O\n0.713733 0.992938 0.388770 O\n0.768932 0.689954 0.945875 O\n0.231068 0.310046 0.054125 O\n0.534586 0.326821 0.183260 O\n0.465414 0.673179 0.816740 O\n0.295678 0.615172 0.570820 O\n0.704322 0.384828 0.429180 O\n0.978135 0.682431 0.664322 O\n0.021865 0.317569 0.335678 O\n0.877992 0.639414 0.145262 O\n0.122008 0.360586 0.854738 O\n0.775012 0.376150 0.909483 O\n0.224988 0.623850 0.090517 O\n0.952419 0.339050 0.647210 O\n0.047581 0.660950 0.352790 O\n0.932509 0.984995 0.658800 O\n0.067491 0.015005 0.341200 O\n0.098428 0.649851 0.864253 O\n0.901572 0.350149 0.135747 O\n0.570512 0.716270 0.227790 O\n0.429488 0.283730 0.772210 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"K",
"Mo",
"O"
],
"chemical_system": "K-Mo-O",
"density": 3.6486624051156467,
"density_atomic": 0.06231556998706137,
"volume": 609.7994451128341,
"volume_molar": 9.663942352208895,
"formula_full": "K4 Mo8 O26",
"formula_reduced": "K2Mo4O13",
"formula_anonymous": "A2B4C13",
"energy": -133.85391758,
"energy_per_atom": -3.522471515263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.37591758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1394483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.977000Z",
"spacegroup": 2
},
{
"id": "mp-758113",
"created_at": "2022-09-04T14:39:06.152089Z",
"structure_string": "Li3 Fe6 Si6 O24\n1.0\n8.771839 0.000000 0.000000\n-2.631966 8.382166 0.000000\n-2.714645 -3.789574 7.451831\nLi Fe Si O\n3 6 6 24\ndirect\n0.061303 0.457580 0.232101 Li\n0.232925 0.056323 0.455906 Li\n0.537234 0.772606 0.938977 Li\n0.892661 0.718773 0.130046 Fe\n0.434598 0.621795 0.216830 Fe\n0.620730 0.211071 0.428741 Fe\n0.136465 0.901843 0.729767 Fe\n0.200851 0.428499 0.613222 Fe\n0.721550 0.133726 0.897703 Fe\n0.278672 0.868509 0.105463 Si\n0.798852 0.572268 0.383802 Si\n0.873085 0.099566 0.270465 Si\n0.379148 0.789673 0.573534 Si\n0.564547 0.387118 0.786345 Si\n0.098317 0.283334 0.875492 Si\n0.963531 0.962338 0.287756 O\n0.396903 0.753154 0.088418 O\n0.077429 0.742790 0.064779 O\n0.901556 0.576879 0.254999 O\n0.302288 0.387429 0.039829 O\n0.738332 0.029640 0.059115 O\n0.665724 0.665522 0.344125 O\n0.674888 0.366469 0.333739 O\n0.316474 0.654460 0.364535 O\n0.945542 0.674920 0.594862 O\n0.747374 0.085917 0.376464 O\n0.588726 0.936719 0.671893 O\n0.378616 0.036417 0.311160 O\n0.257924 0.902021 0.582914 O\n0.033805 0.304781 0.364104 O\n0.664731 0.349930 0.658965 O\n0.350341 0.670100 0.683448 O\n0.353648 0.314824 0.650335 O\n0.656077 0.600793 0.933285 O\n0.278773 0.943112 0.958017 O\n0.961343 0.285817 0.968164 O\n0.079309 0.383379 0.746728 O\n0.594235 0.269580 0.895890 O\n0.061011 0.080263 0.755328 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.7530386011248726,
"density_atomic": 0.07117946194100196,
"volume": 547.9108570998425,
"volume_molar": 8.460503347147428,
"formula_full": "Li3 Fe6 Si6 O24",
"formula_reduced": "LiFe2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -299.06360663,
"energy_per_atom": -7.668297605897435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.03960663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.9834427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.047000Z",
"spacegroup": 1
},
{
"id": "mp-23972",
"created_at": "2022-09-04T14:39:07.124114Z",
"structure_string": "Fe4 P6 H6 O18\n1.0\n4.079923 -7.066634 0.000000\n4.079923 7.066634 0.000000\n0.000000 0.000000 7.489135\nFe P H O\n4 6 6 18\ndirect\n0.333333 0.666667 0.950792 Fe\n0.666667 0.333333 0.450792 Fe\n0.666667 0.333333 0.049208 Fe\n0.333333 0.666667 0.549208 Fe\n0.357216 0.047076 0.750000 P\n0.310140 0.357216 0.250000 P\n0.047076 0.689860 0.250000 P\n0.952924 0.310140 0.750000 P\n0.689860 0.642784 0.750000 P\n0.642784 0.952924 0.250000 P\n0.818384 0.838487 0.750000 H\n0.979897 0.818384 0.250000 H\n0.838487 0.020103 0.250000 H\n0.161513 0.979897 0.750000 H\n0.020103 0.181616 0.750000 H\n0.181616 0.161513 0.250000 H\n0.565374 0.837883 0.421636 O\n0.727492 0.565374 0.921636 O\n0.837883 0.272508 0.921636 O\n0.162117 0.727492 0.421636 O\n0.512734 0.382737 0.250000 O\n0.129997 0.512734 0.750000 O\n0.382737 0.870003 0.750000 O\n0.617263 0.129997 0.250000 O\n0.870003 0.487266 0.250000 O\n0.487266 0.617263 0.750000 O\n0.565374 0.837883 0.078364 O\n0.727492 0.565374 0.578364 O\n0.837883 0.272508 0.578364 O\n0.162117 0.727492 0.078364 O\n0.272508 0.434626 0.078364 O\n0.434626 0.162117 0.578364 O\n0.434626 0.162117 0.921636 O\n0.272508 0.434626 0.421636 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.704197645540299,
"density_atomic": 0.07873225613903186,
"volume": 431.843334197867,
"volume_molar": 7.648886308256697,
"formula_full": "Fe4 P6 H6 O18",
"formula_reduced": "Fe2P3(HO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -241.293687,
"energy_per_atom": -7.096873147058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.829687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9968918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.044000Z",
"spacegroup": 176
}
]
}