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=-decomposes_to&page=12192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12190",
"results": [
{
"id": "mp-28288",
"created_at": "2022-09-04T14:48:11.677965Z",
"structure_string": "Ba4 Ge8 O20\n1.0\n2.808405 -5.009178 0.000000\n2.808405 5.009178 0.000000\n0.000000 0.000000 14.612313\nBa Ge O\n4 8 20\ndirect\n0.162057 0.837943 0.581229 Ba\n0.837943 0.162057 0.418771 Ba\n0.337943 0.662057 0.081229 Ba\n0.662057 0.337943 0.918771 Ba\n0.494757 0.505243 0.641526 Ge\n0.505243 0.494757 0.358474 Ge\n0.005243 0.994757 0.141526 Ge\n0.994757 0.005243 0.858474 Ge\n0.827168 0.172832 0.683271 Ge\n0.172832 0.827168 0.316729 Ge\n0.672832 0.327168 0.183271 Ge\n0.327168 0.672832 0.816729 Ge\n0.335059 0.152760 0.406195 O\n0.152760 0.335059 0.593805 O\n0.164941 0.347240 0.906195 O\n0.347240 0.164941 0.093805 O\n0.664941 0.847240 0.593805 O\n0.847240 0.664941 0.406195 O\n0.835059 0.652760 0.093805 O\n0.652760 0.835059 0.906195 O\n0.001669 0.498331 0.750000 O\n0.498331 0.001669 0.250000 O\n0.998331 0.501669 0.250000 O\n0.501669 0.998331 0.750000 O\n0.493885 0.506115 0.761245 O\n0.506115 0.493885 0.238755 O\n0.006115 0.993885 0.261245 O\n0.993885 0.006115 0.738755 O\n0.166123 0.833877 0.898675 O\n0.833877 0.166123 0.101325 O\n0.333877 0.666123 0.398675 O\n0.666123 0.333877 0.601325 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O",
"density": 5.858231305683136,
"density_atomic": 0.0778349792934532,
"volume": 411.1262094559529,
"volume_molar": 7.737062198340599,
"formula_full": "Ba4 Ge8 O20",
"formula_reduced": "BaGe2O5",
"formula_anonymous": "AB2C5",
"energy": -221.80123405,
"energy_per_atom": -6.9312885640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.06123405,
"band_gap": 1.8132,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.913000Z",
"spacegroup": 64
},
{
"id": "mp-1184678",
"created_at": "2022-09-04T14:48:11.685745Z",
"structure_string": "Hf2 Fe1 Rh1\n1.0\n0.000000 3.223309 3.223309\n3.223309 0.000000 3.223309\n3.223309 3.223309 0.000000\nHf Fe Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Fe",
"Rh"
],
"chemical_system": "Fe-Hf-Rh",
"density": 12.786041080731328,
"density_atomic": 0.05972060149858573,
"volume": 66.97856183003658,
"volume_molar": 10.083858181071088,
"formula_full": "Hf2 Fe1 Rh1",
"formula_reduced": "Hf2FeRh",
"formula_anonymous": "ABC2",
"energy": -38.05536389,
"energy_per_atom": -9.5138409725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.05536389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9719435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.724000Z",
"spacegroup": 225
},
{
"id": "mp-1028669",
"created_at": "2022-09-04T14:48:11.825268Z",
"structure_string": "Te2 W4 Se2 S4\n1.0\n1.653225 -2.863470 0.000000\n1.653225 2.863470 0.000000\n0.000000 0.000000 37.629001\nTe W Se S\n2 4 2 4\ndirect\n0.333333 0.666667 0.708629 Te\n0.333333 0.666667 0.606463 Te\n0.333333 0.666667 0.093932 W\n0.333333 0.666667 0.469640 W\n0.666667 0.333333 0.281808 W\n0.666667 0.333333 0.657555 W\n0.666667 0.333333 0.049098 Se\n0.666667 0.333333 0.138747 Se\n0.333333 0.666667 0.322547 S\n0.666667 0.333333 0.428891 S\n0.666667 0.333333 0.510394 S\n0.333333 0.666667 0.241045 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"W",
"Se",
"S"
],
"chemical_system": "S-Se-Te-W",
"density": 5.950785234270379,
"density_atomic": 0.03368247222678708,
"volume": 356.26838550338385,
"volume_molar": 17.879153048661006,
"formula_full": "Te2 W4 Se2 S4",
"formula_reduced": "TeW2SeS2",
"formula_anonymous": "ABC2D2",
"energy": -90.76967438,
"energy_per_atom": -7.564139531666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.81367438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.802000Z",
"spacegroup": 156
},
{
"id": "mp-772169",
"created_at": "2022-09-04T14:48:11.862034Z",
"structure_string": "Li4 Fe3 Ni3 Te2 O16\n1.0\n2.968938 5.146496 0.000000\n-2.968938 5.146496 0.000000\n0.000000 0.060120 9.706433\nLi Fe Ni Te O\n4 3 3 2 16\ndirect\n0.664888 0.664888 0.091232 Li\n0.997078 0.997078 0.016356 Li\n0.997993 0.997993 0.512956 Li\n0.332945 0.332945 0.587668 Li\n0.341076 0.831050 0.787419 Fe\n0.831050 0.341076 0.787419 Fe\n0.170694 0.170694 0.286805 Fe\n0.828337 0.828337 0.788718 Ni\n0.170777 0.658718 0.287884 Ni\n0.658718 0.170777 0.287884 Ni\n0.669431 0.669431 0.514648 Te\n0.335938 0.335938 0.018388 Te\n0.344790 0.831823 0.408737 O\n0.519226 0.519226 0.647334 O\n0.660525 0.660525 0.891407 O\n0.002703 0.002703 0.701727 O\n0.001764 0.001764 0.203631 O\n0.831823 0.344790 0.408737 O\n0.514941 0.962198 0.646825 O\n0.962198 0.514941 0.646825 O\n0.173410 0.173410 0.907654 O\n0.831011 0.831011 0.409943 O\n0.036207 0.477413 0.146751 O\n0.477413 0.036207 0.146751 O\n0.330429 0.330429 0.388038 O\n0.174227 0.658394 0.910563 O\n0.481123 0.481123 0.149454 O\n0.658394 0.174227 0.910563 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Ni",
"Te",
"O"
],
"chemical_system": "Fe-Li-Ni-O-Te",
"density": 4.940781371815187,
"density_atomic": 0.09439643797845532,
"volume": 296.62136198815693,
"volume_molar": 6.379627122555695,
"formula_full": "Li4 Fe3 Ni3 Te2 O16",
"formula_reduced": "Li4Fe3Ni3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -183.47652897,
"energy_per_atom": -6.5527331775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.09352897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0009971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.377000Z",
"spacegroup": 8
},
{
"id": "mp-1366347",
"created_at": "2022-09-04T14:48:09.973022Z",
"structure_string": "Ca8 Ta16 Co8 O56\n1.0\n15.143053 0.000000 0.000000\n0.000000 7.167170 0.000000\n0.000000 2.462874 11.543941\nCa Ta Co O\n8 16 8 56\ndirect\n0.510313 0.939930 0.729368 Ca\n0.871323 0.686681 0.960694 Ca\n0.371323 0.313319 0.539306 Ca\n0.128677 0.313319 0.039306 Ca\n0.628677 0.686681 0.460694 Ca\n0.989687 0.939930 0.229368 Ca\n0.489687 0.060070 0.270632 Ca\n0.010313 0.060070 0.770632 Ca\n0.874838 0.165137 0.977142 Ta\n0.015794 0.577274 0.691683 Ta\n0.484206 0.577274 0.191683 Ta\n0.984206 0.422726 0.308317 Ta\n0.717380 0.493712 0.798688 Ta\n0.217380 0.506288 0.701312 Ta\n0.282620 0.506288 0.201312 Ta\n0.782620 0.493712 0.298688 Ta\n0.515794 0.422726 0.808317 Ta\n0.140469 0.128705 0.484128 Ta\n0.640469 0.871295 0.015872 Ta\n0.859531 0.871295 0.515872 Ta\n0.374838 0.834863 0.522858 Ta\n0.625162 0.165137 0.477142 Ta\n0.125162 0.834863 0.022858 Ta\n0.359531 0.128705 0.984128 Ta\n0.668713 0.357061 0.079231 Co\n0.168713 0.642939 0.420769 Co\n0.331287 0.642939 0.920769 Co\n0.831287 0.357061 0.579231 Co\n0.754544 0.008113 0.243577 Co\n0.254544 0.991887 0.256423 Co\n0.245456 0.991887 0.756423 Co\n0.745456 0.008113 0.743577 Co\n0.991581 0.231994 0.961075 O\n0.491581 0.768006 0.538925 O\n0.008419 0.768006 0.038925 O\n0.508419 0.231994 0.461075 O\n0.858765 0.008630 0.871047 O\n0.358765 0.991370 0.628953 O\n0.141235 0.991370 0.128953 O\n0.641235 0.008630 0.371047 O\n0.859868 0.011495 0.122676 O\n0.359868 0.988505 0.377324 O\n0.140132 0.988505 0.877324 O\n0.640132 0.011495 0.622676 O\n0.279320 0.328739 0.956675 O\n0.779320 0.671261 0.543325 O\n0.720680 0.671261 0.043325 O\n0.220680 0.328739 0.456675 O\n0.364216 0.027086 0.141974 O\n0.864216 0.972914 0.358026 O\n0.635784 0.972914 0.858026 O\n0.135784 0.027086 0.641974 O\n0.333041 0.939319 0.899559 O\n0.442984 0.628804 0.814485 O\n0.833041 0.060681 0.600441 O\n0.166959 0.939319 0.399559 O\n0.478390 0.275918 0.705483 O\n0.978390 0.724082 0.794517 O\n0.521610 0.724082 0.294517 O\n0.021610 0.275918 0.205483 O\n0.472721 0.231926 0.945646 O\n0.972721 0.768074 0.554354 O\n0.527279 0.768074 0.054354 O\n0.027279 0.231926 0.445646 O\n0.889503 0.563674 0.206773 O\n0.389503 0.436326 0.293227 O\n0.110497 0.436326 0.793227 O\n0.610497 0.563674 0.706773 O\n0.744591 0.306055 0.220956 O\n0.244591 0.693945 0.279044 O\n0.255409 0.693945 0.779044 O\n0.755409 0.306055 0.720956 O\n0.700827 0.385655 0.444794 O\n0.200827 0.614345 0.055206 O\n0.299173 0.614345 0.555206 O\n0.799173 0.385655 0.944794 O\n0.725016 0.724003 0.285141 O\n0.225016 0.275997 0.214859 O\n0.274984 0.275997 0.714859 O\n0.774984 0.724003 0.785141 O\n0.875897 0.411317 0.415401 O\n0.375897 0.588683 0.084599 O\n0.124103 0.588683 0.584599 O\n0.624103 0.411317 0.915401 O\n0.057016 0.628804 0.314485 O\n0.557016 0.371196 0.185515 O\n0.942984 0.371196 0.685515 O\n0.666959 0.060681 0.100441 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Ta",
"density": 6.074419046491476,
"density_atomic": 0.07023723808139498,
"volume": 1252.8966457653203,
"volume_molar": 8.5739999528757,
"formula_full": "Ca8 Ta16 Co8 O56",
"formula_reduced": "CaTa2CoO7",
"formula_anonymous": "ABC2D7",
"energy": -790.32741451,
"energy_per_atom": -8.980993346704546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -738.75141451,
"band_gap": 0.3692999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.1065835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.438000Z",
"spacegroup": 14
},
{
"id": "mp-972493",
"created_at": "2022-09-04T14:48:10.172699Z",
"structure_string": "Sm2 Mg1 Ru1\n1.0\n0.000000 3.631272 3.631272\n3.631272 0.000000 3.631272\n3.631272 3.631272 0.000000\nSm Mg Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Ru"
],
"chemical_system": "Mg-Ru-Sm",
"density": 7.388379541760419,
"density_atomic": 0.04176895913273957,
"volume": 95.76489534460768,
"volume_molar": 14.417741990797404,
"formula_full": "Sm2 Mg1 Ru1",
"formula_reduced": "Sm2MgRu",
"formula_anonymous": "ABC2",
"energy": -20.77754588,
"energy_per_atom": -5.19438647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.77754588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.638000Z",
"spacegroup": 225
},
{
"id": "mp-5326",
"created_at": "2022-09-04T14:48:10.185684Z",
"structure_string": "Yb1 Co2 Si2\n1.0\n-1.944644 1.944644 4.901727\n1.944644 -1.944644 4.901727\n1.944644 1.944644 -4.901727\nYb Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.630879 0.630879 0.000000 Si\n0.369121 0.369121 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Co",
"Si"
],
"chemical_system": "Co-Si-Yb",
"density": 7.772953925046881,
"density_atomic": 0.06743427261828158,
"volume": 74.14627319112638,
"volume_molar": 8.930385879727549,
"formula_full": "Yb1 Co2 Si2",
"formula_reduced": "Yb(CoSi)2",
"formula_anonymous": "AB2C2",
"energy": -29.87088927,
"energy_per_atom": -5.974177854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.01288927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.956000Z",
"spacegroup": 139
},
{
"id": "mp-1203431",
"created_at": "2022-09-04T14:48:11.688283Z",
"structure_string": "Dy10 B4 O12 F18\n1.0\n0.000000 6.138079 0.000000\n-0.000797 0.000000 8.298116\n10.134210 -3.069040 -1.803162\nDy B O F\n10 4 12 18\ndirect\n0.187383 0.681231 0.611761 Dy\n0.575622 0.818769 0.388239 Dy\n0.812617 0.318769 0.388239 Dy\n0.424378 0.181231 0.611761 Dy\n0.000811 0.095639 0.780413 Dy\n0.220397 0.404361 0.219587 Dy\n0.999189 0.904361 0.219587 Dy\n0.779603 0.595639 0.780413 Dy\n0.391198 0.750000 0.000000 Dy\n0.608802 0.250000 0.000000 Dy\n0.484770 0.938424 0.777110 B\n0.707660 0.561576 0.222890 B\n0.515230 0.061576 0.222890 B\n0.292340 0.438424 0.777110 B\n0.647198 0.065321 0.817457 O\n0.829740 0.434679 0.182543 O\n0.352802 0.934679 0.182543 O\n0.170260 0.565321 0.817457 O\n0.282348 0.961791 0.682651 O\n0.599697 0.538209 0.317349 O\n0.717652 0.038209 0.317349 O\n0.400303 0.461791 0.682651 O\n0.303132 0.285446 0.813941 O\n0.489191 0.214554 0.186059 O\n0.696868 0.714554 0.186059 O\n0.510809 0.785446 0.813941 O\n0.866841 0.520456 0.578609 F\n0.288231 0.979544 0.421391 F\n0.133159 0.479544 0.421391 F\n0.711769 0.020456 0.578609 F\n0.946518 0.815469 0.736666 F\n0.209852 0.684531 0.263334 F\n0.053482 0.184531 0.263334 F\n0.790148 0.315469 0.736666 F\n0.016097 0.750000 0.000000 F\n0.983903 0.250000 0.000000 F\n0.500447 0.712461 0.551761 F\n0.948686 0.787539 0.448239 F\n0.499553 0.287539 0.448239 F\n0.051314 0.212461 0.551761 F\n0.288023 0.017391 0.936771 F\n0.351252 0.482609 0.063229 F\n0.711977 0.982609 0.063229 F\n0.648748 0.517391 0.936771 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Dy",
"B",
"O",
"F"
],
"chemical_system": "B-Dy-F-O",
"density": 7.084561780832907,
"density_atomic": 0.0852429014562143,
"volume": 516.1720125470032,
"volume_molar": 7.064682990751227,
"formula_full": "Dy10 B4 O12 F18",
"formula_reduced": "Dy5B2(O2F3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -344.15313539,
"energy_per_atom": -7.821662167954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.59313539,
"band_gap": 5.960999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043318,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.514000Z",
"spacegroup": 15
},
{
"id": "mp-9125",
"created_at": "2022-09-04T14:48:11.723022Z",
"structure_string": "Ca1 Sb2 O6\n1.0\n2.658179 -4.604101 0.000000\n2.658179 4.604101 0.000000\n0.000000 0.000000 5.112904\nCa Sb O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n0.368221 0.368221 0.717207 O\n0.631779 0.000000 0.717207 O\n0.000000 0.631779 0.717207 O\n0.368221 0.000000 0.282793 O\n0.000000 0.368221 0.282793 O\n0.631779 0.631779 0.282793 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 5.036654903242316,
"density_atomic": 0.07191439156535549,
"volume": 125.1488026818782,
"volume_molar": 8.374041174397068,
"formula_full": "Ca1 Sb2 O6",
"formula_reduced": "Ca(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -61.28988978,
"energy_per_atom": -6.809987753333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.16788978,
"band_gap": 2.6943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.591000Z",
"spacegroup": 162
},
{
"id": "mp-1220252",
"created_at": "2022-09-04T14:48:11.723924Z",
"structure_string": "Nd3 Ti4 O12\n1.0\n3.867444 -3.942129 0.000000\n3.867444 3.942129 0.000000\n0.000000 0.000000 7.752567\nNd Ti O\n3 4 12\ndirect\n0.258317 0.741683 0.000000 Nd\n0.750027 0.249973 0.000000 Nd\n0.253803 0.746197 0.500000 Nd\n0.251469 0.248558 0.742993 Ti\n0.751442 0.748531 0.742993 Ti\n0.751442 0.748531 0.257007 Ti\n0.251469 0.248558 0.257007 Ti\n0.490236 0.991481 0.764892 O\n0.008519 0.509764 0.235108 O\n0.490236 0.991481 0.235108 O\n0.008519 0.509764 0.764892 O\n0.483347 0.516653 0.709998 O\n0.483347 0.516653 0.290002 O\n0.213970 0.192919 0.500000 O\n0.807081 0.786030 0.500000 O\n0.998503 0.001497 0.809904 O\n0.998503 0.001497 0.190096 O\n0.309335 0.300565 0.000000 O\n0.699435 0.690665 0.000000 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"O"
],
"chemical_system": "Nd-O-Ti",
"density": 5.733347623338055,
"density_atomic": 0.08037541186503085,
"volume": 236.39070157308123,
"volume_molar": 7.492516206464466,
"formula_full": "Nd3 Ti4 O12",
"formula_reduced": "Nd3Ti4O12",
"formula_anonymous": "A3B4C12",
"energy": -174.30607455,
"energy_per_atom": -9.17400392368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.06207454999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0381024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.778000Z",
"spacegroup": 38
},
{
"id": "mp-1213842",
"created_at": "2022-09-04T14:48:11.773117Z",
"structure_string": "Cr6 Pb10 Cl2 O24\n1.0\n5.207615 -9.019854 0.000000\n5.207615 9.019854 0.000000\n0.000000 0.000000 7.379977\nCr Pb Cl O\n6 10 2 24\ndirect\n0.972827 0.382475 0.750000 Cr\n0.027173 0.617525 0.250000 Cr\n0.409648 0.027173 0.750000 Cr\n0.590352 0.972827 0.250000 Cr\n0.617525 0.590352 0.750000 Cr\n0.382475 0.409648 0.250000 Cr\n0.666667 0.333333 0.007062 Pb\n0.333333 0.666667 0.992938 Pb\n0.333333 0.666667 0.507062 Pb\n0.666667 0.333333 0.492938 Pb\n0.757163 0.014003 0.750000 Pb\n0.242837 0.985997 0.250000 Pb\n0.256840 0.242837 0.750000 Pb\n0.743160 0.757163 0.250000 Pb\n0.985997 0.743160 0.750000 Pb\n0.014003 0.256840 0.250000 Pb\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.510506 0.674839 0.750000 O\n0.489494 0.325161 0.250000 O\n0.164333 0.489494 0.750000 O\n0.835667 0.510506 0.250000 O\n0.325161 0.835667 0.750000 O\n0.674839 0.164333 0.250000 O\n0.909233 0.268340 0.936668 O\n0.090767 0.731660 0.063332 O\n0.359107 0.090767 0.936668 O\n0.090767 0.731660 0.436668 O\n0.640893 0.909233 0.063332 O\n0.909233 0.268340 0.563332 O\n0.731660 0.640893 0.936668 O\n0.640893 0.909233 0.436668 O\n0.268340 0.359107 0.063332 O\n0.359107 0.090767 0.563332 O\n0.268340 0.359107 0.436668 O\n0.731660 0.640893 0.563332 O\n0.875168 0.478978 0.750000 O\n0.124832 0.521022 0.250000 O\n0.603809 0.124832 0.750000 O\n0.396191 0.875168 0.250000 O\n0.521022 0.396191 0.750000 O\n0.478978 0.603809 0.250000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cr",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-O-Pb",
"density": 6.799405564638872,
"density_atomic": 0.060579531348682714,
"volume": 693.3034816373382,
"volume_molar": 9.940883704328872,
"formula_full": "Cr6 Pb10 Cl2 O24",
"formula_reduced": "Cr3Pb5ClO12",
"formula_anonymous": "AB3C5D12",
"energy": -289.1915324,
"energy_per_atom": -6.885512676190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.4815324,
"band_gap": 0.5851000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0017169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.387000Z",
"spacegroup": 176
},
{
"id": "mp-1234013",
"created_at": "2022-09-04T14:48:10.015339Z",
"structure_string": "Mg1 Fe4 P4 O16\n1.0\n8.593805 -0.188042 0.362369\n-0.222430 9.499284 -0.048730\n-1.733315 0.013271 4.990055\nMg Fe P O\n1 4 4 16\ndirect\n0.009123 0.892068 0.645440 Mg\n0.204129 0.457838 0.427938 Fe\n0.343179 0.977440 0.048207 Fe\n0.706162 0.017752 0.979167 Fe\n0.802825 0.520799 0.538353 Fe\n0.171841 0.650675 0.865937 P\n0.296983 0.125891 0.588693 P\n0.703554 0.838284 0.414019 P\n0.803173 0.359027 0.122029 P\n0.992055 0.661663 0.679582 O\n0.161614 0.064716 0.710766 O\n0.205268 0.815901 0.929940 O\n0.270642 0.056841 0.314766 O\n0.286675 0.603681 0.716063 O\n0.178817 0.572448 0.115602 O\n0.308008 0.283681 0.577916 O\n0.452686 0.066655 0.795434 O\n0.557457 0.917196 0.233452 O\n0.660097 0.682358 0.437310 O\n0.795981 0.429882 0.854948 O\n0.664951 0.404916 0.235195 O\n0.774105 0.911510 0.691430 O\n0.812091 0.199694 0.094873 O\n0.842926 0.869153 0.281681 O\n0.953991 0.419928 0.351258 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P",
"density": 2.522588441630215,
"density_atomic": 0.06051664290721993,
"volume": 413.1094984619079,
"volume_molar": 9.951214196122452,
"formula_full": "Mg1 Fe4 P4 O16",
"formula_reduced": "MgFe4(PO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -195.19494078,
"energy_per_atom": -7.8077976312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.17894078,
"band_gap": 1.0709,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.874000Z",
"spacegroup": 1
}
]
}