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=-total_magnetization&page=12112",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12110",
"results": [
{
"id": "mp-1517982",
"created_at": "2022-09-04T14:39:42.291222Z",
"structure_string": "Ba1 Zr1 In1 Sb1 O6\n1.0\n0.000000 -4.163382 -4.163382\n4.163382 0.000000 -4.163382\n4.163382 -4.163382 0.000000\nBa Zr In Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Sb\n0.756263 0.243737 0.243737 O\n0.243737 0.756263 0.756263 O\n0.756263 0.243737 0.756263 O\n0.243737 0.756263 0.243737 O\n0.756263 0.756263 0.243737 O\n0.243737 0.243737 0.756263 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Zr",
"In",
"Sb",
"O"
],
"chemical_system": "Ba-In-O-Sb-Zr",
"density": 6.455654049906661,
"density_atomic": 0.0692837241013096,
"volume": 144.3340428031492,
"volume_molar": 8.691999222204295,
"formula_full": "Ba1 Zr1 In1 Sb1 O6",
"formula_reduced": "BaZrInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.90854897,
"energy_per_atom": -7.290854897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.78654897,
"band_gap": 0.7056999999999993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.642000Z",
"spacegroup": 216
},
{
"id": "mp-1245069",
"created_at": "2022-09-04T14:39:42.134436Z",
"structure_string": "Ga50 N50\n1.0\n12.381196 0.714554 0.119887\n0.702295 11.082496 -0.168241\n0.102247 -0.137489 12.274337\nGa N\n50 50\ndirect\n0.713223 0.690762 0.588805 Ga\n0.259631 0.341974 0.301859 Ga\n0.833110 0.390536 0.846199 Ga\n0.846838 0.562331 0.388402 Ga\n0.512766 0.319423 0.157972 Ga\n0.445864 0.693179 0.591257 Ga\n0.704191 0.941905 0.848891 Ga\n0.205609 0.625575 0.547983 Ga\n0.782561 0.386974 0.138906 Ga\n0.924506 0.554586 0.942318 Ga\n0.888463 0.844834 0.889877 Ga\n0.071566 0.902815 0.048897 Ga\n0.562370 0.534898 0.778295 Ga\n0.617895 0.333753 0.939555 Ga\n0.062410 0.246760 0.601531 Ga\n0.446313 0.699093 0.036790 Ga\n0.792656 0.063041 0.321055 Ga\n0.666416 0.558908 0.008804 Ga\n0.928242 0.557276 0.172400 Ga\n0.979922 0.139753 0.868202 Ga\n0.003488 0.006746 0.232706 Ga\n0.335381 0.498077 0.085779 Ga\n0.972650 0.287745 0.298638 Ga\n0.438906 0.628592 0.242711 Ga\n0.292392 0.625930 0.798406 Ga\n0.391186 0.113235 0.318329 Ga\n0.179264 0.129138 0.186845 Ga\n0.252855 0.580136 0.341362 Ga\n0.906958 0.693451 0.678961 Ga\n0.705485 0.155625 0.833091 Ga\n0.148891 0.413021 0.022275 Ga\n0.592511 0.700333 0.355384 Ga\n0.270258 0.791716 0.959185 Ga\n0.098814 0.592049 0.781483 Ga\n0.561619 0.938142 0.302316 Ga\n0.149953 0.116048 0.985608 Ga\n0.681834 0.902571 0.501656 Ga\n0.645163 0.836169 0.090632 Ga\n0.374341 0.779080 0.413879 Ga\n0.032111 0.757060 0.318415 Ga\n0.823149 0.047130 0.058034 Ga\n0.816485 0.806749 0.184982 Ga\n0.201580 0.174501 0.453113 Ga\n0.074863 0.370441 0.827584 Ga\n0.385053 0.875517 0.194009 Ga\n0.139462 0.673911 0.096743 Ga\n0.004923 0.062430 0.469593 Ga\n0.216330 0.944337 0.388121 Ga\n0.005635 0.480663 0.527986 Ga\n0.598958 0.778816 0.823833 Ga\n0.522114 0.423171 0.413159 N\n0.860296 0.414225 0.665226 N\n0.725179 0.210269 0.568371 N\n0.050908 0.226190 0.752487 N\n0.056031 0.614344 0.623969 N\n0.953082 0.684206 0.836028 N\n0.036773 0.551938 0.056775 N\n0.578161 0.673293 0.688943 N\n0.416767 0.011438 0.594446 N\n0.441903 0.527750 0.964946 N\n0.874620 0.431832 0.266365 N\n0.593125 0.721685 0.981053 N\n0.298382 0.215428 0.724048 N\n0.678352 0.994006 0.017223 N\n0.416790 0.025191 0.839835 N\n0.307094 0.306477 0.761022 N\n0.592562 0.081598 0.061407 N\n0.909157 0.900566 0.659321 N\n0.128921 0.247735 0.309956 N\n0.813485 0.539180 0.060609 N\n0.339641 0.203927 0.979936 N\n0.416563 0.244905 0.997281 N\n0.534852 0.368774 0.662989 N\n0.897773 0.694355 0.279583 N\n0.207575 0.913522 0.700690 N\n0.143675 0.653740 0.252230 N\n0.705257 0.626657 0.441975 N\n0.674703 0.007667 0.385740 N\n0.121609 0.951645 0.687270 N\n0.950838 0.196918 0.155176 N\n0.877627 0.961777 0.590152 N\n0.947786 0.981300 0.958198 N\n0.498054 0.044165 0.602627 N\n0.917036 0.141828 0.354489 N\n0.282333 0.005612 0.249608 N\n0.057674 0.914678 0.370489 N\n0.423025 0.538450 0.856892 N\n0.864785 0.215825 0.105796 N\n0.795449 0.475002 0.618775 N\n0.833650 0.221566 0.864094 N\n0.855431 0.969762 0.197808 N\n0.561167 0.352152 0.353679 N\n0.740190 0.267611 0.497809 N\n0.197970 0.946839 0.970539 N\n0.632861 0.404190 0.089316 N\n0.322230 0.630224 0.645851 N\n0.437228 0.925078 0.849710 N\n0.622802 0.157958 0.125702 N\n0.480656 0.319943 0.610342 N\n0.678558 0.469508 0.864851 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.143879506337119,
"density_atomic": 0.059608539594111436,
"volume": 1677.6119777623057,
"volume_molar": 10.102815470746597,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.8652866,
"energy_per_atom": -5.658652866,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.8152866,
"band_gap": 0.0767000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.598000Z",
"spacegroup": 1
},
{
"id": "mp-1025933",
"created_at": "2022-09-04T14:39:39.084704Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n1.674834 -2.900897 0.000000\n1.674834 2.900897 0.000000\n0.000000 0.000000 31.037961\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.666667 0.333333 0.517295 Te\n0.666667 0.333333 0.639466 Te\n0.333333 0.666667 0.115651 Mo\n0.333333 0.666667 0.578401 Mo\n0.666667 0.333333 0.346902 W\n0.333333 0.666667 0.400831 Se\n0.333333 0.666667 0.292990 Se\n0.666667 0.333333 0.066839 S\n0.666667 0.333333 0.164466 S\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.69629746929378,
"density_atomic": 0.029841129205743753,
"volume": 301.5971660438272,
"volume_molar": 20.180673185922437,
"formula_full": "Te2 Mo2 W1 Se2 S2",
"formula_reduced": "Te2Mo2W(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -63.60961817,
"energy_per_atom": -7.067735352222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.81561817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.408000Z",
"spacegroup": 156
},
{
"id": "mp-1218938",
"created_at": "2022-09-04T14:39:45.487453Z",
"structure_string": "Sn1 Pb1 Se2\n1.0\n7.197666 -2.171116 0.000000\n7.197666 2.171116 0.000000\n6.542766 0.000000 3.703018\nSn Pb Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Pb\n0.247564 0.247564 0.247564 Se\n0.752436 0.752436 0.752436 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sn",
"Pb",
"Se"
],
"chemical_system": "Pb-Se-Sn",
"density": 6.941947971322021,
"density_atomic": 0.034562046872946874,
"volume": 115.73388621062729,
"volume_molar": 17.424143836555515,
"formula_full": "Sn1 Pb1 Se2",
"formula_reduced": "SnPbSe2",
"formula_anonymous": "ABC2",
"energy": -17.62957836,
"energy_per_atom": -4.40739459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.68557836,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.481000Z",
"spacegroup": 166
},
{
"id": "mp-541189",
"created_at": "2022-09-04T14:39:38.501204Z",
"structure_string": "P32 Se24\n1.0\n10.606953 0.000000 0.000000\n0.000000 11.891516 0.000000\n0.000000 0.000000 14.950322\nP Se\n32 24\ndirect\n0.855588 0.427583 0.757245 P\n0.355588 0.572417 0.242755 P\n0.644412 0.927583 0.742755 P\n0.144412 0.072417 0.257245 P\n0.144412 0.572417 0.242755 P\n0.644412 0.427583 0.757245 P\n0.355588 0.072417 0.257245 P\n0.855588 0.927583 0.742755 P\n0.750000 0.288991 0.826965 P\n0.250000 0.711009 0.173035 P\n0.750000 0.788991 0.673035 P\n0.250000 0.211009 0.326965 P\n0.750000 0.528020 0.962492 P\n0.250000 0.471980 0.037508 P\n0.750000 0.028020 0.537508 P\n0.250000 0.971980 0.462492 P\n0.355858 0.231150 0.841149 P\n0.855858 0.768850 0.158851 P\n0.144142 0.731150 0.658851 P\n0.644142 0.268850 0.341149 P\n0.644142 0.768850 0.158851 P\n0.144142 0.231150 0.841149 P\n0.855858 0.268850 0.341149 P\n0.355858 0.731150 0.658851 P\n0.250000 0.096842 0.766726 P\n0.750000 0.903158 0.233274 P\n0.250000 0.596842 0.733274 P\n0.750000 0.403158 0.266726 P\n0.250000 0.031126 0.993297 P\n0.750000 0.968874 0.006703 P\n0.250000 0.531126 0.506703 P\n0.750000 0.468874 0.493297 P\n0.913413 0.550085 0.865396 Se\n0.413413 0.449915 0.134604 Se\n0.586587 0.050085 0.634604 Se\n0.086587 0.949915 0.365396 Se\n0.086587 0.449915 0.134604 Se\n0.586587 0.550085 0.865396 Se\n0.413413 0.949915 0.365396 Se\n0.913413 0.050085 0.634604 Se\n0.750000 0.336786 0.973311 Se\n0.250000 0.663214 0.026689 Se\n0.750000 0.836786 0.526689 Se\n0.250000 0.163214 0.473311 Se\n0.413673 0.152148 0.972440 Se\n0.913673 0.847852 0.027560 Se\n0.086327 0.652148 0.527560 Se\n0.586327 0.347852 0.472440 Se\n0.586327 0.847852 0.027560 Se\n0.086327 0.152148 0.972440 Se\n0.913673 0.347852 0.472440 Se\n0.413673 0.652148 0.527560 Se\n0.250000 0.944818 0.857536 Se\n0.750000 0.055182 0.142464 Se\n0.250000 0.444818 0.642464 Se\n0.750000 0.555182 0.357536 Se\n",
"nsites": 56,
"nelements": 2,
"elements": [
"P",
"Se"
],
"chemical_system": "P-Se",
"density": 2.541541245043578,
"density_atomic": 0.02969679707783211,
"volume": 1885.7252468416048,
"volume_molar": 20.278755127081943,
"formula_full": "P32 Se24",
"formula_reduced": "P4Se3",
"formula_anonymous": "A3B4",
"energy": -271.31357168,
"energy_per_atom": -4.844885208571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.98557168,
"band_gap": 2.0923000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.286000Z",
"spacegroup": 62
},
{
"id": "mp-772427",
"created_at": "2022-09-04T14:39:48.480275Z",
"structure_string": "Li12 Fe4 P8 O32\n1.0\n0.000248 4.704276 -0.000030\n3.365103 -2.352073 13.166223\n9.123891 0.000398 -0.595076\nLi Fe P O\n12 4 8 32\ndirect\n0.327325 0.751011 0.623999 Li\n0.827326 0.751009 0.124012 Li\n0.172139 0.250974 0.874107 Li\n0.672139 0.250981 0.374096 Li\n0.296360 0.658334 0.338504 Li\n0.796360 0.658336 0.838495 Li\n0.110133 0.158098 0.588264 Li\n0.610150 0.158096 0.088257 Li\n0.889196 0.843786 0.409599 Li\n0.389198 0.843771 0.909597 Li\n0.702387 0.343597 0.660312 Li\n0.202392 0.343604 0.160310 Li\n0.249318 0.500908 0.750065 Fe\n0.999960 0.000929 0.998591 Fe\n0.749374 0.500969 0.250055 Fe\n0.499825 0.000918 0.498638 Fe\n0.424443 0.886064 0.214018 P\n0.924407 0.886068 0.714027 P\n0.209921 0.386027 0.465095 P\n0.709921 0.386032 0.965109 P\n0.789014 0.615905 0.534551 P\n0.289003 0.615894 0.034534 P\n0.575264 0.115692 0.783562 P\n0.075237 0.115694 0.283562 P\n0.166109 0.868096 0.106847 O\n0.666067 0.868099 0.606863 O\n0.450462 0.368172 0.358016 O\n0.950466 0.368169 0.858013 O\n0.548953 0.633888 0.641870 O\n0.048949 0.633888 0.141867 O\n0.833439 0.133669 0.890809 O\n0.333402 0.133669 0.390812 O\n0.654547 0.969235 0.126316 O\n0.154499 0.969241 0.626315 O\n0.062983 0.469253 0.377598 O\n0.562987 0.469252 0.877585 O\n0.936031 0.532726 0.622252 O\n0.436009 0.532721 0.122261 O\n0.345296 0.032321 0.871065 O\n0.845264 0.032326 0.371054 O\n0.557921 0.791158 0.265469 O\n0.057894 0.791159 0.765458 O\n0.981637 0.290999 0.516025 O\n0.481647 0.290996 0.016016 O\n0.017368 0.710800 0.482857 O\n0.517359 0.710795 0.982870 O\n0.441468 0.210591 0.732640 O\n0.941454 0.210590 0.232621 O\n0.638734 0.585529 0.393362 O\n0.138737 0.585524 0.893349 O\n0.694811 0.085619 0.642075 O\n0.194832 0.085618 0.142087 O\n0.304795 0.916301 0.355326 O\n0.804802 0.916297 0.855347 O\n0.359206 0.416092 0.606694 O\n0.859199 0.416099 0.106705 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0822859810916383,
"density_atomic": 0.0974707381461986,
"volume": 574.5314036301265,
"volume_molar": 6.178408899466066,
"formula_full": "Li12 Fe4 P8 O32",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -401.03129503,
"energy_per_atom": -7.161273125535715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.02329503,
"band_gap": 2.1808999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.253000Z",
"spacegroup": 15
},
{
"id": "mp-1078801",
"created_at": "2022-09-04T14:39:58.703418Z",
"structure_string": "Cs4 I4\n1.0\n0.000000 -5.570104 0.000000\n-11.097136 0.000000 0.000000\n0.000000 0.000000 -7.909809\nCs I\n4 4\ndirect\n0.750000 0.882816 0.749275 Cs\n0.750000 0.382816 0.750725 Cs\n0.250000 0.117184 0.250725 Cs\n0.250000 0.617184 0.249275 Cs\n0.750000 0.869323 0.248217 I\n0.750000 0.369323 0.251783 I\n0.250000 0.130677 0.751783 I\n0.250000 0.630677 0.748217 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"I"
],
"chemical_system": "Cs-I",
"density": 3.5295928581578027,
"density_atomic": 0.01636250445650322,
"volume": 488.92270870064925,
"volume_molar": 36.804517156947334,
"formula_full": "Cs4 I4",
"formula_reduced": "CsI",
"formula_anonymous": "AB",
"energy": -23.53457015,
"energy_per_atom": -2.94182126875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.01857015,
"band_gap": 3.8348,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.020000Z",
"spacegroup": 59
},
{
"id": "mp-1233543",
"created_at": "2022-09-04T14:39:45.463171Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.022848 0.390009 -5.563856\n5.386843 -5.474747 0.022864\n-5.740775 -5.840172 1.112449\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.903709 0.410781 0.218047 Rb\n0.258142 0.585286 0.665594 Rb\n0.227275 0.112563 0.264513 Mg\n0.498842 0.502175 0.014586 Nb\n0.478427 0.974827 0.013516 Nb\n0.862765 0.937754 0.620313 Te\n0.006865 0.013672 0.992635 Te\n0.940845 0.981742 0.237343 O\n0.556504 0.283109 0.004601 O\n0.228435 0.938623 0.945565 O\n0.327852 0.402270 0.258549 O\n0.228373 0.310334 0.942807 O\n0.327572 0.924718 0.256890 O\n0.078589 0.051339 0.731206 O\n0.391465 0.696979 0.004299 O\n0.783633 0.081029 0.012895 O\n0.677707 0.651217 0.717599 O\n0.786581 0.719777 0.019784 O\n0.677490 0.037876 0.708887 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"Nb",
"Te",
"O"
],
"chemical_system": "Mg-Nb-O-Rb-Te",
"density": 3.6438563711251217,
"density_atomic": 0.0503392015352912,
"volume": 377.43943925450844,
"volume_molar": 11.963123324032207,
"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
"formula_reduced": "Rb2MgNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -132.48083275,
"energy_per_atom": -6.972675407894736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.23683275,
"band_gap": 2.6854,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.569000Z",
"spacegroup": 1
},
{
"id": "mp-1030699",
"created_at": "2022-09-04T14:39:42.913733Z",
"structure_string": "Na1 Mg6 B1 O7\n1.0\n7.985964 -0.000000 0.000000\n0.000000 4.463812 0.000000\n0.000000 0.000000 4.463812\nNa Mg B O\n1 6 1 7\ndirect\n0.002401 0.000000 0.000000 Na\n0.002691 0.500000 0.500000 Mg\n0.496838 0.500000 0.500000 Mg\n0.254438 0.000000 0.500000 Mg\n0.744505 0.000000 0.500000 Mg\n0.254438 0.500000 -0.000000 Mg\n0.744505 0.500000 -0.000000 Mg\n0.500967 -0.000000 0.000000 B\n0.326696 0.000000 0.000000 O\n0.676185 0.000000 0.000000 O\n0.749310 0.500000 0.500000 O\n0.998988 -0.000000 0.500000 O\n0.499525 0.000000 0.500000 O\n0.998988 0.500000 0.000000 O\n0.499525 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.0432459129453706,
"density_atomic": 0.09426535778255288,
"volume": 159.1252646025206,
"volume_molar": 6.388498279390828,
"formula_full": "Na1 Mg6 B1 O7",
"formula_reduced": "NaMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -87.63091989,
"energy_per_atom": -5.8420613260000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.82191989,
"band_gap": 3.494399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.374000Z",
"spacegroup": 99
},
{
"id": "mp-8861",
"created_at": "2022-09-04T14:39:41.617721Z",
"structure_string": "Rb2 Mg1 F4\n1.0\n-2.064712 2.064712 7.009514\n2.064712 -2.064712 7.009514\n2.064712 2.064712 -7.009514\nRb Mg F\n2 1 4\ndirect\n0.648298 0.648298 0.000000 Rb\n0.351702 0.351702 0.000000 Rb\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.855364 0.855364 0.000000 F\n0.144636 0.144636 0.000000 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"F"
],
"chemical_system": "F-Mg-Rb",
"density": 3.768137174176323,
"density_atomic": 0.058564060070538,
"volume": 119.5272320868599,
"volume_molar": 10.282997375432268,
"formula_full": "Rb2 Mg1 F4",
"formula_reduced": "Rb2MgF4",
"formula_anonymous": "AB2C4",
"energy": -34.61973396,
"energy_per_atom": -4.94567628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.77173396,
"band_gap": 6.2257,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.963000Z",
"spacegroup": 139
},
{
"id": "mp-1523099",
"created_at": "2022-09-04T14:39:44.074120Z",
"structure_string": "K4 Ba4 Pr4 W4 O24\n1.0\n8.629935 0.000000 0.000000\n0.000000 8.614556 0.000000\n0.000000 0.000000 8.621084\nK Ba Pr W O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.024544 0.229650 0.269126 O\n0.975456 0.770350 0.269126 O\n0.975456 0.229650 0.730874 O\n0.024544 0.770350 0.730874 O\n0.267932 0.023599 0.222791 O\n0.267932 0.976401 0.777209 O\n0.732068 0.976401 0.222791 O\n0.732068 0.023599 0.777209 O\n0.228023 0.262807 0.024530 O\n0.771977 0.262807 0.975470 O\n0.228023 0.737193 0.975470 O\n0.771977 0.737193 0.024530 O\n0.475456 0.270350 0.230874 O\n0.524544 0.729650 0.230874 O\n0.524544 0.270350 0.769126 O\n0.475456 0.729650 0.769126 O\n0.232068 0.476401 0.277209 O\n0.232068 0.523599 0.722791 O\n0.767932 0.523599 0.277209 O\n0.767932 0.476401 0.722791 O\n0.271977 0.237193 0.475470 O\n0.728023 0.237193 0.524530 O\n0.271977 0.762807 0.524530 O\n0.728023 0.762807 0.475470 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ba",
"Pr",
"W",
"O"
],
"chemical_system": "Ba-K-O-Pr-W",
"density": 6.188769363605953,
"density_atomic": 0.062410504242540674,
"volume": 640.9177507131071,
"volume_molar": 9.649242275942303,
"formula_full": "K4 Ba4 Pr4 W4 O24",
"formula_reduced": "KBaPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -316.91459585,
"energy_per_atom": -7.92286489625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.67459585,
"band_gap": 2.8049,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.931000Z",
"spacegroup": 48
},
{
"id": "mp-632815",
"created_at": "2022-09-04T14:39:43.300127Z",
"structure_string": "Li20 Ge2 P4 O24\n1.0\n6.836824 0.000000 0.000000\n0.030666 7.145952 0.000000\n0.027578 0.019524 10.526936\nLi Ge P O\n20 2 4 24\ndirect\n0.016129 0.454362 0.936237 Li\n0.210132 0.357461 0.430173 Li\n0.508943 0.075382 0.561422 Li\n0.521732 0.966532 0.063634 Li\n0.721979 0.741132 0.178917 Li\n0.482673 0.437104 0.247638 Li\n0.862147 0.107747 0.763727 Li\n0.952670 0.080707 0.242008 Li\n0.221682 0.764039 0.332320 Li\n0.553530 0.478846 0.740222 Li\n0.749993 0.708675 0.426117 Li\n0.230107 0.749497 0.826466 Li\n0.743755 0.234868 0.013130 Li\n0.220479 0.802096 0.074761 Li\n0.224129 0.263244 0.686726 Li\n0.819950 0.753159 0.928634 Li\n0.236939 0.183416 0.064701 Li\n0.743165 0.350380 0.435178 Li\n0.296244 0.777880 0.575180 Li\n0.730261 0.788424 0.667884 Li\n0.984280 0.493791 0.197546 Ge\n0.479360 0.014535 0.820897 Ge\n0.986144 0.027211 0.501522 P\n0.483602 0.507628 0.994473 P\n0.974483 0.523520 0.672165 P\n0.481818 0.020371 0.313025 P\n0.991735 0.850569 0.416907 O\n0.975437 0.202291 0.413439 O\n0.673836 0.503690 0.912776 O\n0.298978 0.516153 0.911158 O\n0.483678 0.323942 0.076027 O\n0.488240 0.682372 0.083708 O\n0.800088 0.020559 0.588079 O\n0.171874 0.037817 0.585438 O\n0.968151 0.688522 0.086916 O\n0.982373 0.285669 0.102426 O\n0.781909 0.535012 0.590528 O\n0.165643 0.517394 0.591146 O\n0.482247 0.210435 0.386861 O\n0.476243 0.856066 0.413221 O\n0.704131 0.007074 0.910077 O\n0.284539 0.986369 0.932844 O\n0.977291 0.346471 0.758325 O\n0.971090 0.701224 0.758954 O\n0.204898 0.513266 0.282321 O\n0.763390 0.523927 0.289748 O\n0.468345 0.808164 0.722685 O\n0.485665 0.214288 0.722913 O\n0.299185 0.999448 0.224075 O\n0.667310 0.000173 0.227930 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Li",
"Ge",
"P",
"O"
],
"chemical_system": "Ge-Li-O-P",
"density": 2.557096924757111,
"density_atomic": 0.09721953220738346,
"volume": 514.2999443089553,
"volume_molar": 6.194373314977381,
"formula_full": "Li20 Ge2 P4 O24",
"formula_reduced": "Li10Ge(PO6)2",
"formula_anonymous": "AB2C10D12",
"energy": -314.38630054,
"energy_per_atom": -6.287726010799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.89830054,
"band_gap": 4.4932,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.402000Z",
"spacegroup": 1
}
]
}