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=-energy_above_hull&page=12127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12125",
"results": [
{
"id": "mp-1225876",
"created_at": "2022-09-04T14:40:57.899854Z",
"structure_string": "Dy1 Mn2 Cr4 Ge6\n1.0\n2.569181 -4.452766 0.000000\n2.569181 4.452766 0.000000\n0.000000 0.000000 8.282430\nDy Mn Cr Ge\n1 2 4 6\ndirect\n0.500000 0.500000 0.000286 Dy\n0.000000 0.500000 0.749411 Mn\n0.500000 0.000000 0.749411 Mn\n0.000000 0.000000 0.750576 Cr\n0.000000 0.500000 0.250664 Cr\n0.500000 0.000000 0.250664 Cr\n0.000000 0.000000 0.250049 Cr\n0.165675 0.834325 0.501168 Ge\n0.834325 0.165675 0.501168 Ge\n0.166235 0.833765 0.998025 Ge\n0.833765 0.166235 0.998025 Ge\n0.500000 0.500000 0.654271 Ge\n0.500000 0.500000 0.346292 Ge\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Dy",
"Mn",
"Cr",
"Ge"
],
"chemical_system": "Cr-Dy-Ge-Mn",
"density": 8.028368032434795,
"density_atomic": 0.06860108871525379,
"volume": 189.5013656993083,
"volume_molar": 8.778491526565157,
"formula_full": "Dy1 Mn2 Cr4 Ge6",
"formula_reduced": "DyMn2(Cr2Ge3)2",
"formula_anonymous": "AB2C4D6",
"energy": -92.18240701,
"energy_per_atom": -7.090954385384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.18240701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6579122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.423000Z",
"spacegroup": 35
},
{
"id": "mp-1174782",
"created_at": "2022-09-04T14:40:57.901925Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n9.907967 2.603310 0.000000\n-9.907967 2.603310 0.000000\n0.000000 1.970550 4.797324\nLi Mn Co O\n8 2 4 14\ndirect\n0.928634 0.071366 0.500000 Li\n0.357816 0.642184 0.500000 Li\n0.786585 0.213415 0.500000 Li\n0.212390 0.787610 0.500000 Li\n0.641514 0.358486 0.500000 Li\n0.072536 0.927464 0.500000 Li\n0.501196 0.498804 0.500000 Li\n0.572106 0.427894 0.000000 Li\n0.000179 0.999821 0.000000 Mn\n0.285198 0.714802 0.000000 Mn\n0.429245 0.570755 0.000000 Co\n0.857270 0.142730 0.000000 Co\n0.712457 0.287543 0.000000 Co\n0.143026 0.856974 0.000000 Co\n0.700459 0.842240 0.232750 O\n0.127498 0.412774 0.228211 O\n0.565965 0.993526 0.227883 O\n0.988170 0.565596 0.233467 O\n0.392781 0.098326 0.209248 O\n0.855517 0.710753 0.233311 O\n0.240205 0.247533 0.211382 O\n0.157760 0.299541 0.767250 O\n0.587226 0.872502 0.771789 O\n0.006474 0.434035 0.772117 O\n0.434404 0.011830 0.766533 O\n0.901674 0.607219 0.790752 O\n0.289247 0.144483 0.766689 O\n0.752467 0.759795 0.788618 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.194487372935518,
"density_atomic": 0.11314061808263305,
"volume": 247.4796450161692,
"volume_molar": 5.322704491150727,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.94592415,
"energy_per_atom": -6.533783005357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.43992415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0011581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.463000Z",
"spacegroup": 5
},
{
"id": "mp-861889",
"created_at": "2022-09-04T14:40:57.916320Z",
"structure_string": "Sc6 Tc2\n1.0\n3.126141 -5.414634 0.000000\n3.126141 5.414634 0.000000\n0.000000 0.000000 4.779545\nSc Tc\n6 2\ndirect\n0.171779 0.343558 0.250000 Sc\n0.656442 0.828221 0.250000 Sc\n0.171779 0.828221 0.250000 Sc\n0.828221 0.656442 0.750000 Sc\n0.343558 0.171779 0.750000 Sc\n0.828221 0.171779 0.750000 Sc\n0.333333 0.666667 0.750000 Tc\n0.666667 0.333333 0.250000 Tc\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sc",
"Tc"
],
"chemical_system": "Sc-Tc",
"density": 4.77962908363096,
"density_atomic": 0.04944197015281233,
"volume": 161.8058498735805,
"volume_molar": 12.180220046626625,
"formula_full": "Sc6 Tc2",
"formula_reduced": "Sc3Tc",
"formula_anonymous": "AB3",
"energy": -59.27798005,
"energy_per_atom": -7.40974750625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.27798005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.051000Z",
"spacegroup": 194
},
{
"id": "mp-1202360",
"created_at": "2022-09-04T14:40:57.918892Z",
"structure_string": "K24 S24 O40\n1.0\n9.496457 0.000000 0.000000\n0.000000 6.100938 0.000000\n-3.218220 0.000000 31.485977\nK S O\n24 24 40\ndirect\n0.543446 0.743661 0.157195 K\n0.456554 0.243661 0.342805 K\n0.456554 0.256339 0.842805 K\n0.543446 0.756339 0.657195 K\n0.917159 0.135116 0.091761 K\n0.082841 0.635116 0.408239 K\n0.082841 0.864884 0.908239 K\n0.917159 0.364884 0.591761 K\n0.270426 0.071883 0.225970 K\n0.729574 0.571883 0.274030 K\n0.729574 0.928117 0.774030 K\n0.270426 0.428117 0.725970 K\n0.486511 0.189285 0.049654 K\n0.513489 0.689285 0.450346 K\n0.513489 0.810715 0.950346 K\n0.486511 0.310715 0.549654 K\n0.189086 0.678021 0.036533 K\n0.810914 0.178021 0.463467 K\n0.810914 0.321979 0.963467 K\n0.189086 0.821979 0.536533 K\n0.996331 0.608727 0.173177 K\n0.003669 0.108727 0.326823 K\n0.003669 0.391273 0.826823 K\n0.996331 0.891273 0.673177 K\n0.839515 0.817559 0.009627 S\n0.160485 0.317559 0.490373 S\n0.160485 0.182441 0.990373 S\n0.839515 0.682441 0.509627 S\n0.660346 0.245620 0.179736 S\n0.339654 0.745620 0.320264 S\n0.339654 0.754380 0.820264 S\n0.660346 0.254380 0.679736 S\n0.257798 0.362125 0.125016 S\n0.742202 0.862125 0.374984 S\n0.742202 0.637875 0.874984 S\n0.257798 0.137875 0.625016 S\n0.263080 0.029098 0.118858 S\n0.736920 0.529098 0.381142 S\n0.736920 0.970902 0.881142 S\n0.263080 0.470902 0.618858 S\n0.719911 0.671234 0.051919 S\n0.280089 0.171234 0.448081 S\n0.280089 0.328766 0.948081 S\n0.719911 0.828766 0.551919 S\n0.838635 0.089454 0.207664 S\n0.161365 0.589454 0.292336 S\n0.161365 0.910546 0.792336 S\n0.838635 0.410546 0.707664 S\n0.571158 0.746693 0.041715 O\n0.428842 0.246693 0.458285 O\n0.428842 0.253307 0.958285 O\n0.571158 0.753307 0.541715 O\n0.730401 0.428954 0.045770 O\n0.269599 0.928954 0.454230 O\n0.269599 0.571046 0.954230 O\n0.730401 0.071046 0.545770 O\n0.774852 0.734379 0.095907 O\n0.225148 0.234379 0.404093 O\n0.225148 0.265621 0.904093 O\n0.774852 0.765621 0.595907 O\n0.117712 0.441154 0.104729 O\n0.882288 0.941154 0.395271 O\n0.882288 0.558846 0.895271 O\n0.117712 0.058846 0.604729 O\n0.275441 0.420593 0.170573 O\n0.724559 0.920593 0.329427 O\n0.724559 0.579407 0.829427 O\n0.275441 0.079407 0.670573 O\n0.372864 0.460021 0.102297 O\n0.627136 0.960021 0.397703 O\n0.627136 0.539979 0.897703 O\n0.372864 0.039979 0.602297 O\n0.880838 0.196197 0.248646 O\n0.119162 0.696197 0.251354 O\n0.119162 0.803803 0.751354 O\n0.880838 0.303803 0.748646 O\n0.950094 0.113501 0.178139 O\n0.049906 0.613501 0.321861 O\n0.049906 0.886499 0.821861 O\n0.950094 0.386499 0.678139 O\n0.798817 0.856270 0.211627 O\n0.201183 0.356270 0.288373 O\n0.201183 0.143730 0.788373 O\n0.798817 0.643730 0.711627 O\n0.447518 0.721340 0.252757 O\n0.552482 0.221340 0.247243 O\n0.552482 0.278660 0.747243 O\n0.447518 0.778660 0.752757 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"K",
"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.1372356702791873,
"density_atomic": 0.04823999794531978,
"volume": 1824.2123496719119,
"volume_molar": 12.483708574834766,
"formula_full": "K24 S24 O40",
"formula_reduced": "K3S3O5",
"formula_anonymous": "A3B3C5",
"energy": -470.86088273,
"energy_per_atom": -5.350691849204545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.38088273,
"band_gap": 0.2161,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.3786354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.108000Z",
"spacegroup": 14
},
{
"id": "mp-1199155",
"created_at": "2022-09-04T14:40:57.925786Z",
"structure_string": "Mn8 Se8 O30\n1.0\n0.000000 -8.431673 0.000000\n-8.297012 0.000000 4.106263\n0.147418 0.000000 -9.540819\nMn Se O\n8 8 30\ndirect\n0.973796 0.318669 0.013434 Mn\n0.473796 0.681331 0.986566 Mn\n0.369639 0.334676 0.016387 Mn\n0.869639 0.665324 0.983613 Mn\n0.970524 0.046636 0.336319 Mn\n0.470524 0.953364 0.663681 Mn\n0.375645 0.043979 0.357669 Mn\n0.875645 0.956021 0.642331 Mn\n0.177855 0.251442 0.673097 Se\n0.677855 0.748558 0.326903 Se\n0.180062 0.380231 0.358179 Se\n0.680062 0.619769 0.641821 Se\n0.666209 0.316184 0.749969 Se\n0.166209 0.683816 0.250031 Se\n0.796269 0.043626 0.022167 Se\n0.296269 0.956374 0.977833 Se\n0.176506 0.278709 0.865983 O\n0.676506 0.721291 0.134017 O\n0.184316 0.321680 0.149508 O\n0.684316 0.678320 0.850492 O\n0.840163 0.241390 0.152690 O\n0.340163 0.758610 0.847310 O\n0.925602 0.046478 0.877249 O\n0.425602 0.953522 0.122751 O\n0.805954 0.397207 0.898553 O\n0.305954 0.602793 0.101447 O\n0.490028 0.392583 0.856159 O\n0.990028 0.607417 0.143841 O\n0.910539 0.933581 0.097437 O\n0.410539 0.066419 0.902563 O\n0.176357 0.182884 0.350538 O\n0.676357 0.817116 0.649462 O\n0.318168 0.093836 0.589727 O\n0.818168 0.906164 0.410273 O\n0.162851 0.886003 0.282022 O\n0.662851 0.113997 0.717978 O\n0.002142 0.144886 0.605651 O\n0.502142 0.855114 0.394349 O\n0.366317 0.439072 0.409639 O\n0.866317 0.560928 0.590361 O\n0.521396 0.379649 0.153095 O\n0.021396 0.620351 0.846905 O\n0.839964 0.208689 0.380077 O\n0.339964 0.791311 0.619923 O\n0.520498 0.195512 0.420039 O\n0.020498 0.804488 0.579961 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Mn",
"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 3.8888406583051234,
"density_atomic": 0.06944972097631184,
"volume": 662.3496733081165,
"volume_molar": 8.671223836959767,
"formula_full": "Mn8 Se8 O30",
"formula_reduced": "Mn4Se4O15",
"formula_anonymous": "A4B4C15",
"energy": -311.98333416,
"energy_per_atom": -6.782246394782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.02933416,
"band_gap": 0.417,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000518,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.228000Z",
"spacegroup": 4
},
{
"id": "mp-1027569",
"created_at": "2022-09-04T14:40:57.929800Z",
"structure_string": "Mo3 W1 S8\n1.0\n1.593625 -2.760240 0.000000\n1.593625 2.760240 0.000000\n0.000000 0.000000 35.845802\nMo W S\n3 1 8\ndirect\n0.000000 0.000000 0.093928 Mo\n0.333333 0.666667 0.281801 Mo\n0.333333 0.666667 0.657533 Mo\n0.000000 0.000000 0.469664 W\n0.000000 0.000000 0.325500 S\n0.000000 0.000000 0.701257 S\n0.333333 0.666667 0.050203 S\n0.333333 0.666667 0.425772 S\n0.333333 0.666667 0.137642 S\n0.333333 0.666667 0.513535 S\n0.000000 0.000000 0.238087 S\n0.000000 0.000000 0.613828 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-W",
"density": 3.834304219475137,
"density_atomic": 0.03805221742039749,
"volume": 315.35612937940186,
"volume_molar": 15.825991672096078,
"formula_full": "Mo3 W1 S8",
"formula_reduced": "Mo3WS8",
"formula_anonymous": "AB3C8",
"energy": -92.83709014,
"energy_per_atom": -7.736424178333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.81309014,
"band_gap": 1.1957,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.510000Z",
"spacegroup": 156
},
{
"id": "mp-757854",
"created_at": "2022-09-04T14:40:57.943414Z",
"structure_string": "V4 F20\n1.0\n10.556011 0.000000 0.000000\n0.000000 5.361418 0.000000\n0.000000 1.522109 6.032647\nV F\n4 20\ndirect\n0.953127 0.575336 0.734106 V\n0.453127 0.424664 0.765894 V\n0.546873 0.575336 0.234106 V\n0.046873 0.424664 0.265894 V\n0.071163 0.814086 0.688393 F\n0.823156 0.781901 0.682307 F\n0.373060 0.722190 0.699310 F\n0.581033 0.614070 0.912974 F\n0.428837 0.814086 0.188393 F\n0.676844 0.781901 0.182307 F\n0.126940 0.722190 0.199310 F\n0.582184 0.621694 0.529029 F\n0.918967 0.614070 0.412974 F\n0.082184 0.378306 0.970971 F\n0.917816 0.621694 0.029029 F\n0.081033 0.385930 0.587026 F\n0.417816 0.378306 0.470971 F\n0.873060 0.277810 0.800690 F\n0.323156 0.218099 0.817693 F\n0.571163 0.185914 0.811607 F\n0.418967 0.385930 0.087026 F\n0.626940 0.277810 0.300690 F\n0.176844 0.218099 0.317693 F\n0.928837 0.185914 0.311607 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
"V",
"F"
],
"chemical_system": "F-V",
"density": 2.8390740451160212,
"density_atomic": 0.07029490141384548,
"volume": 341.4187873841003,
"volume_molar": 8.566966648898184,
"formula_full": "V4 F20",
"formula_reduced": "VF5",
"formula_anonymous": "AB5",
"energy": -139.90811947,
"energy_per_atom": -5.829504977916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.86811946999998,
"band_gap": 2.8744000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.712000Z",
"spacegroup": 14
},
{
"id": "mp-1043381",
"created_at": "2022-09-04T14:40:57.926546Z",
"structure_string": "Sb4 O10\n1.0\n1.999908 -5.122745 0.000000\n1.999908 5.122745 0.000000\n0.000000 0.000000 9.790111\nSb O\n4 10\ndirect\n0.634719 0.365281 0.564016 Sb\n0.365281 0.634719 0.435984 Sb\n0.365281 0.634719 0.064016 Sb\n0.634719 0.365281 0.935984 Sb\n0.707714 0.292286 0.750000 O\n0.450308 0.549692 0.620185 O\n0.184046 0.815954 0.535271 O\n0.815954 0.184046 0.464729 O\n0.549692 0.450308 0.379815 O\n0.292286 0.707714 0.250000 O\n0.549692 0.450308 0.120185 O\n0.450308 0.549692 0.879815 O\n0.815954 0.184046 0.035271 O\n0.184046 0.815954 0.964729 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 5.356064921834027,
"density_atomic": 0.06979071833347454,
"volume": 200.59974068621983,
"volume_molar": 8.628856248799393,
"formula_full": "Sb4 O10",
"formula_reduced": "Sb2O5",
"formula_anonymous": "A2B5",
"energy": -89.94310936000001,
"energy_per_atom": -6.424507811428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.07310936,
"band_gap": 0.3842000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.067000Z",
"spacegroup": 63
},
{
"id": "mp-755263",
"created_at": "2022-09-04T14:40:57.947004Z",
"structure_string": "Cr1 S2\n1.0\n1.658881 -2.873266 0.000000\n1.658881 2.873266 0.000000\n0.000000 0.000000 6.019728\nCr S\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.227348 S\n0.666667 0.333333 0.772652 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 3.3603228697177983,
"density_atomic": 0.05227852479541025,
"volume": 57.38493983409766,
"volume_molar": 11.519339506168905,
"formula_full": "Cr1 S2",
"formula_reduced": "CrS2",
"formula_anonymous": "AB2",
"energy": -20.53540793,
"energy_per_atom": -6.8451359766666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.52940793,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0195935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.641000Z",
"spacegroup": 164
},
{
"id": "mp-1184151",
"created_at": "2022-09-04T14:40:57.957507Z",
"structure_string": "Cs29\n1.0\n-9.467044 9.467044 9.467044\n9.467044 -9.467044 9.467044\n9.467044 9.467044 -9.467044\nCs\n29\ndirect\n0.000000 0.000000 0.000000 Cs\n0.634968 0.000000 0.000000 Cs\n0.372899 0.189815 0.000000 Cs\n0.189815 0.372899 0.000000 Cs\n0.682417 0.404283 0.000000 Cs\n0.000000 0.634968 0.000000 Cs\n0.404283 0.682417 0.000000 Cs\n0.810185 0.810185 0.183084 Cs\n0.372899 0.000000 0.189815 Cs\n0.000000 0.372899 0.189815 Cs\n0.595717 0.595717 0.278134 Cs\n0.721866 0.317583 0.317583 Cs\n0.317583 0.721866 0.317583 Cs\n0.365032 0.365032 0.365032 Cs\n0.189815 0.000000 0.372899 Cs\n0.000000 0.189815 0.372899 Cs\n0.682417 0.000000 0.404283 Cs\n0.000000 0.682417 0.404283 Cs\n0.595717 0.278134 0.595717 Cs\n0.278134 0.595717 0.595717 Cs\n0.816916 0.627101 0.627101 Cs\n0.627101 0.816916 0.627101 Cs\n0.000000 0.000000 0.634968 Cs\n0.404283 0.000000 0.682417 Cs\n0.000000 0.404283 0.682417 Cs\n0.317583 0.317583 0.721866 Cs\n0.810185 0.183084 0.810185 Cs\n0.183084 0.810185 0.810185 Cs\n0.627101 0.627101 0.816916 Cs\n",
"nsites": 29,
"nelements": 1,
"elements": [
"Cs"
],
"chemical_system": "Cs",
"density": 1.885761277865523,
"density_atomic": 0.00854466065660934,
"volume": 3393.9323239909295,
"volume_molar": 70.47840753443897,
"formula_full": "Cs29",
"formula_reduced": "Cs",
"formula_anonymous": "A",
"energy": -25.96666879,
"energy_per_atom": -0.8954023720689656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.96666879,
"band_gap": 0.1362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.8375109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.436000Z",
"spacegroup": 217
},
{
"id": "mp-1225668",
"created_at": "2022-09-04T14:40:57.971622Z",
"structure_string": "Dy2 Fe2 Ni2\n1.0\n-2.377884 2.554352 3.735415\n2.377884 -2.554352 3.735415\n2.377884 2.554352 -3.735415\nDy Fe Ni\n2 2 2\ndirect\n0.369713 0.119713 0.250000 Dy\n0.630287 0.880287 0.750000 Dy\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Fe",
"Ni"
],
"chemical_system": "Dy-Fe-Ni",
"density": 10.137918708216402,
"density_atomic": 0.06611210593413923,
"volume": 90.75493686401686,
"volume_molar": 9.108983407667042,
"formula_full": "Dy2 Fe2 Ni2",
"formula_reduced": "DyFeNi",
"formula_anonymous": "ABC",
"energy": -38.94958291,
"energy_per_atom": -6.491597151666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.94958291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9510818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.794000Z",
"spacegroup": 74
},
{
"id": "mp-1114106",
"created_at": "2022-09-04T14:40:57.976964Z",
"structure_string": "Rb3 In1 Br6\n1.0\n0.000000 5.951891 5.951891\n5.951891 0.000000 5.951891\n5.951891 5.951891 0.000000\nRb In Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.772886 0.227114 0.227114 Br\n0.227114 0.227114 0.772886 Br\n0.227114 0.772886 0.772886 Br\n0.227114 0.772886 0.227114 Br\n0.772886 0.227114 0.772886 Br\n0.772886 0.772886 0.227114 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"In",
"Br"
],
"chemical_system": "Br-In-Rb",
"density": 3.349675618730039,
"density_atomic": 0.023714015362104445,
"volume": 421.69155443747565,
"volume_molar": 25.39485898125681,
"formula_full": "Rb3 In1 Br6",
"formula_reduced": "Rb3InBr6",
"formula_anonymous": "AB3C6",
"energy": -32.37556417,
"energy_per_atom": -3.2375564169999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.171564170000003,
"band_gap": 2.5162,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.112000Z",
"spacegroup": 225
}
]
}