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=10165",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10163",
"results": [
{
"id": "mp-1194969",
"created_at": "2022-09-04T14:42:14.791694Z",
"structure_string": "H32 Pb4 C20 S8 I4 N4\n1.0\n4.987070 0.000000 0.000000\n0.000000 11.459908 0.000000\n-1.725575 0.000000 20.618493\nH Pb C S I N\n32 4 20 8 4 4\ndirect\n0.080728 0.469805 0.570196 H\n0.919272 0.969805 0.929804 H\n0.919272 0.530195 0.429804 H\n0.080728 0.030195 0.070196 H\n0.804335 0.568416 0.563571 H\n0.195665 0.068416 0.936429 H\n0.195665 0.431584 0.436429 H\n0.804335 0.931584 0.063571 H\n0.122847 0.694140 0.622895 H\n0.877153 0.194140 0.877105 H\n0.877153 0.305860 0.377105 H\n0.122847 0.805860 0.122895 H\n0.307941 0.573738 0.657480 H\n0.692059 0.073738 0.842520 H\n0.692059 0.426262 0.342520 H\n0.307941 0.926262 0.157480 H\n0.782148 0.675583 0.698585 H\n0.217852 0.175583 0.801415 H\n0.217852 0.324417 0.301415 H\n0.782148 0.824417 0.198585 H\n0.069972 0.632190 0.749290 H\n0.930028 0.132190 0.750710 H\n0.930028 0.367810 0.250710 H\n0.069972 0.867810 0.249290 H\n0.962917 0.427554 0.736689 H\n0.037083 0.927554 0.763311 H\n0.037083 0.572446 0.263311 H\n0.962917 0.072446 0.236689 H\n0.631002 0.484831 0.728858 H\n0.368998 0.984831 0.771142 H\n0.368998 0.515169 0.271142 H\n0.631002 0.015169 0.228858 H\n0.278966 0.145474 0.564033 Pb\n0.721034 0.645474 0.935967 Pb\n0.721034 0.854526 0.435967 Pb\n0.278966 0.354526 0.064033 Pb\n0.654761 0.355010 0.619695 C\n0.345239 0.855010 0.880305 C\n0.345239 0.644990 0.380305 C\n0.654761 0.144990 0.119695 C\n0.948907 0.523215 0.598169 C\n0.051093 0.023215 0.901831 C\n0.051093 0.476785 0.401831 C\n0.948907 0.976785 0.098169 C\n0.104615 0.607637 0.644736 C\n0.895385 0.107637 0.855264 C\n0.895385 0.392363 0.355264 C\n0.104615 0.892363 0.144736 C\n0.943928 0.610461 0.704876 C\n0.056072 0.110461 0.795124 C\n0.056072 0.389539 0.295124 C\n0.943928 0.889539 0.204876 C\n0.826700 0.487798 0.708325 C\n0.173300 0.987798 0.791675 C\n0.173300 0.512202 0.291675 C\n0.826700 0.012202 0.208325 C\n0.659343 0.311845 0.539125 S\n0.340657 0.811845 0.960875 S\n0.340657 0.688155 0.460875 S\n0.659343 0.188155 0.039125 S\n0.468177 0.279368 0.672230 S\n0.531823 0.779368 0.827770 S\n0.531823 0.720632 0.327770 S\n0.468177 0.220632 0.172230 S\n0.662754 0.942359 0.598946 I\n0.337246 0.442359 0.901054 I\n0.337246 0.057641 0.401054 I\n0.662754 0.557641 0.098946 I\n0.797784 0.447760 0.640302 N\n0.202216 0.947760 0.859698 N\n0.202216 0.552240 0.359698 N\n0.797784 0.052240 0.140302 N\n",
"nsites": 72,
"nelements": 6,
"elements": [
"H",
"Pb",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-H-I-N-Pb-S",
"density": 2.7076390790404004,
"density_atomic": 0.06110109333288847,
"volume": 1178.3749859880993,
"volume_molar": 9.856027824560226,
"formula_full": "H32 Pb4 C20 S8 I4 N4",
"formula_reduced": "H8PbC5S2IN",
"formula_anonymous": "ABCD2E5F8",
"energy": -398.90286034,
"energy_per_atom": -5.540317504722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.91886034,
"band_gap": 2.9546,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1335569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.870000Z",
"spacegroup": 14
},
{
"id": "mp-6425",
"created_at": "2022-09-04T14:42:14.800620Z",
"structure_string": "Li6 In4 P6 O24\n1.0\n8.243439 -4.325688 0.000000\n8.243439 4.325688 0.000000\n5.973563 0.000000 7.140196\nLi In P O\n6 4 6 24\ndirect\n0.664176 0.927516 0.267174 Li\n0.267174 0.664176 0.927516 Li\n0.927516 0.267174 0.664176 Li\n0.335824 0.072484 0.732826 Li\n0.732826 0.335824 0.072484 Li\n0.072484 0.732826 0.335824 Li\n0.345513 0.345513 0.345513 In\n0.654487 0.654487 0.654487 In\n0.853419 0.853419 0.853419 In\n0.146581 0.146581 0.146581 In\n0.749580 0.046032 0.451377 P\n0.451377 0.749580 0.046032 P\n0.046032 0.451377 0.749580 P\n0.250420 0.953968 0.548623 P\n0.548623 0.250420 0.953968 P\n0.953968 0.548623 0.250420 P\n0.137933 0.847908 0.749804 O\n0.749804 0.137933 0.847908 O\n0.847908 0.749804 0.137933 O\n0.862067 0.152092 0.250196 O\n0.995342 0.403135 0.192212 O\n0.403135 0.192212 0.995342 O\n0.192212 0.995342 0.403135 O\n0.004658 0.596865 0.807788 O\n0.596865 0.807788 0.004658 O\n0.807788 0.004658 0.596865 O\n0.857092 0.442831 0.795715 O\n0.442831 0.795715 0.857092 O\n0.795715 0.857092 0.442831 O\n0.142908 0.557169 0.204285 O\n0.557169 0.204285 0.142908 O\n0.204285 0.142908 0.557169 O\n0.842638 0.502674 0.464459 O\n0.502674 0.464459 0.842638 O\n0.464459 0.842638 0.502674 O\n0.157362 0.497326 0.535541 O\n0.497326 0.535541 0.157362 O\n0.535541 0.157362 0.497326 O\n0.152092 0.250196 0.862067 O\n0.250196 0.862067 0.152092 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"In",
"P",
"O"
],
"chemical_system": "In-Li-O-P",
"density": 3.4916594432472823,
"density_atomic": 0.07855181820060689,
"volume": 509.21800304924017,
"volume_molar": 7.666456229721584,
"formula_full": "Li6 In4 P6 O24",
"formula_reduced": "Li3In2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -277.18360296,
"energy_per_atom": -6.929590073999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.69560296,
"band_gap": 3.7684,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.161000Z",
"spacegroup": 148
},
{
"id": "mp-27341",
"created_at": "2022-09-04T14:42:15.458797Z",
"structure_string": "B12 H48 N12\n1.0\n4.485534 0.000000 0.000000\n0.000000 11.324381 0.000000\n0.000000 0.000000 12.404616\nB H N\n12 48 12\ndirect\n0.854532 0.750000 0.114996 B\n0.854532 0.250000 0.385004 B\n0.145468 0.250000 0.885004 B\n0.145468 0.750000 0.614996 B\n0.850957 0.131913 0.572331 B\n0.850957 0.868087 0.927669 B\n0.149043 0.631913 0.427669 B\n0.149043 0.368087 0.072331 B\n0.149043 0.868087 0.427669 B\n0.149043 0.131913 0.072331 B\n0.850957 0.368087 0.572331 B\n0.850957 0.631913 0.927669 B\n0.166763 0.750000 0.293924 H\n0.166763 0.250000 0.206076 H\n0.833237 0.250000 0.706076 H\n0.833237 0.750000 0.793924 H\n0.479273 0.750000 0.360123 H\n0.479273 0.250000 0.139877 H\n0.520727 0.250000 0.639877 H\n0.520727 0.750000 0.860123 H\n0.737572 0.046665 0.616857 H\n0.737572 0.953335 0.883143 H\n0.262428 0.546665 0.383143 H\n0.262428 0.453335 0.116857 H\n0.262428 0.953335 0.383143 H\n0.262428 0.046665 0.116857 H\n0.737572 0.453335 0.616857 H\n0.737572 0.546665 0.883143 H\n0.123178 0.127389 0.574904 H\n0.830734 0.063330 0.412731 H\n0.123178 0.872611 0.925096 H\n0.876822 0.372611 0.074904 H\n0.876822 0.872611 0.425096 H\n0.876822 0.127389 0.074904 H\n0.123178 0.372611 0.574904 H\n0.123178 0.627389 0.925096 H\n0.127024 0.750000 0.119164 H\n0.127024 0.250000 0.380836 H\n0.872976 0.250000 0.880836 H\n0.872976 0.750000 0.619164 H\n0.742983 0.750000 0.204884 H\n0.742983 0.250000 0.295116 H\n0.257017 0.250000 0.795116 H\n0.257017 0.750000 0.704884 H\n0.521352 0.628855 0.055140 H\n0.521352 0.371145 0.444860 H\n0.478648 0.128855 0.944860 H\n0.478648 0.871145 0.555140 H\n0.478648 0.371145 0.944860 H\n0.478648 0.628855 0.555140 H\n0.521352 0.871145 0.055140 H\n0.521352 0.128855 0.444860 H\n0.830734 0.563330 0.087269 H\n0.830734 0.436670 0.412731 H\n0.169266 0.063330 0.912731 H\n0.169266 0.936670 0.587269 H\n0.169266 0.436670 0.912731 H\n0.169266 0.563330 0.587269 H\n0.830734 0.936670 0.087269 H\n0.876822 0.627389 0.425096 H\n0.749079 0.137531 0.450097 N\n0.749079 0.862469 0.049903 N\n0.250921 0.637531 0.549903 N\n0.250921 0.362469 0.950097 N\n0.250921 0.862469 0.549903 N\n0.250921 0.137531 0.950097 N\n0.749079 0.362469 0.450097 N\n0.749079 0.637531 0.049903 N\n0.748057 0.750000 0.870867 N\n0.748057 0.250000 0.629133 N\n0.251943 0.250000 0.129133 N\n0.251943 0.750000 0.370867 N\n",
"nsites": 72,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 0.9123386676052634,
"density_atomic": 0.11426692657003154,
"volume": 630.1035843111863,
"volume_molar": 5.270239552920127,
"formula_full": "B12 H48 N12",
"formula_reduced": "BH4N",
"formula_anonymous": "ABC4",
"energy": -375.02314095,
"energy_per_atom": -5.208654735416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.69114095,
"band_gap": 5.9404,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.547000Z",
"spacegroup": 57
},
{
"id": "mp-1245459",
"created_at": "2022-09-04T14:42:15.462946Z",
"structure_string": "Ga2 Fe4 N6\n1.0\n5.374290 0.046510 0.000000\n-2.647321 4.584774 0.000000\n0.000000 0.000000 5.047179\nGa Fe N\n2 4 6\ndirect\n0.000000 0.665929 0.503077 Ga\n0.000000 0.334071 0.003077 Ga\n0.354375 0.342108 0.488254 Fe\n0.645625 0.987734 0.488254 Fe\n0.645625 0.657892 0.988254 Fe\n0.354375 0.012266 0.988254 Fe\n0.336502 0.327157 0.852077 N\n0.663498 0.990656 0.852077 N\n0.663498 0.672843 0.352077 N\n0.336502 0.009344 0.352077 N\n0.000000 0.685491 0.888263 N\n0.000000 0.314509 0.388263 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"N"
],
"chemical_system": "Fe-Ga-N",
"density": 5.937096100613522,
"density_atomic": 0.09601270832986943,
"volume": 124.98345488569888,
"volume_molar": 6.272232983273236,
"formula_full": "Ga2 Fe4 N6",
"formula_reduced": "GaFe2N3",
"formula_anonymous": "AB2C3",
"energy": -91.56485956,
"energy_per_atom": -7.6304049633333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.39885956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.959000Z",
"spacegroup": 36
},
{
"id": "mp-774425",
"created_at": "2022-09-04T14:42:15.470713Z",
"structure_string": "Fe1 Sb3 P6 O24\n1.0\n7.783620 -4.316763 0.000000\n7.783620 4.316763 0.000000\n5.389561 0.000000 7.083207\nFe Sb P O\n1 3 6 24\ndirect\n0.857657 0.857657 0.857657 Fe\n0.143306 0.143306 0.143306 Sb\n0.356512 0.356512 0.356512 Sb\n0.643618 0.643618 0.643618 Sb\n0.037477 0.465980 0.750931 P\n0.465980 0.750931 0.037477 P\n0.750931 0.037477 0.465980 P\n0.246652 0.961496 0.541898 P\n0.541898 0.246652 0.961496 P\n0.961496 0.541898 0.246652 P\n0.133482 0.511741 0.277667 O\n0.277667 0.133482 0.511741 O\n0.059713 0.279628 0.923889 O\n0.511741 0.277667 0.133482 O\n0.218971 0.438949 0.575572 O\n0.010733 0.633184 0.776653 O\n0.279628 0.923889 0.059713 O\n0.438949 0.575572 0.218971 O\n0.575572 0.218971 0.438949 O\n0.228323 0.986421 0.364135 O\n0.077222 0.940161 0.716208 O\n0.364135 0.228323 0.986421 O\n0.633184 0.776653 0.010733 O\n0.923889 0.059713 0.279628 O\n0.776653 0.010733 0.633184 O\n0.427098 0.782345 0.556179 O\n0.556179 0.427098 0.782345 O\n0.716208 0.077222 0.940161 O\n0.986421 0.364135 0.228323 O\n0.782345 0.556179 0.427098 O\n0.483898 0.724637 0.867665 O\n0.940161 0.716208 0.077222 O\n0.724637 0.867665 0.483898 O\n0.867665 0.483898 0.724637 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sb",
"density": 3.457024594287743,
"density_atomic": 0.07142975436607452,
"volume": 475.9921170350302,
"volume_molar": 8.430857439515725,
"formula_full": "Fe1 Sb3 P6 O24",
"formula_reduced": "FeSb3(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -251.85377827,
"energy_per_atom": -7.407464066764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.10977827,
"band_gap": 1.5802,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.001534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.430000Z",
"spacegroup": 146
},
{
"id": "mp-755262",
"created_at": "2022-09-04T14:42:15.477343Z",
"structure_string": "Fe6 O11 F1\n1.0\n3.323269 -9.737367 0.000000\n3.323269 9.737367 0.000000\n0.000000 0.000000 2.976864\nFe O F\n6 11 1\ndirect\n0.998790 0.666552 0.000000 Fe\n0.499435 0.166189 0.500000 Fe\n0.666552 0.998790 0.000000 Fe\n0.849003 0.849003 0.500000 Fe\n0.166189 0.499435 0.500000 Fe\n0.320850 0.320850 0.000000 Fe\n0.688211 0.354892 0.000000 O\n0.977360 0.310365 0.000000 O\n0.310365 0.977360 0.000000 O\n0.604016 0.062230 0.500000 O\n0.730284 0.933119 0.500000 O\n0.062230 0.604016 0.500000 O\n0.354892 0.688211 0.000000 O\n0.933119 0.730284 0.500000 O\n0.272377 0.399220 0.500000 O\n0.399220 0.272377 0.500000 O\n0.025064 0.025064 0.000000 O\n0.637672 0.637672 0.000000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.568562621239513,
"density_atomic": 0.09342787696624578,
"volume": 192.66198253122195,
"volume_molar": 6.445764321687109,
"formula_full": "Fe6 O11 F1",
"formula_reduced": "Fe6O11F",
"formula_anonymous": "AB6C11",
"energy": -132.31491824,
"energy_per_atom": -7.350828791111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.75991824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0348141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.722000Z",
"spacegroup": 38
},
{
"id": "mp-1112483",
"created_at": "2022-09-04T14:42:15.486343Z",
"structure_string": "Cs2 Ta1 Tl1 F6\n1.0\n0.000000 4.855353 4.855353\n4.855353 0.000000 4.855353\n4.855353 4.855353 0.000000\nCs Ta Tl F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Tl\n0.786937 0.213063 0.213063 F\n0.213063 0.213063 0.786937 F\n0.213063 0.786937 0.786937 F\n0.213063 0.786937 0.213063 F\n0.786937 0.213063 0.786937 F\n0.786937 0.786937 0.213063 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ta",
"Tl",
"F"
],
"chemical_system": "Cs-F-Ta-Tl",
"density": 5.550004343816893,
"density_atomic": 0.04368250892176123,
"volume": 228.92457981089817,
"volume_molar": 13.78616043045083,
"formula_full": "Cs2 Ta1 Tl1 F6",
"formula_reduced": "Cs2TaTlF6",
"formula_anonymous": "ABC2D6",
"energy": -54.87304745,
"energy_per_atom": -5.487304745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.10104745000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.580000Z",
"spacegroup": 225
},
{
"id": "mp-1201100",
"created_at": "2022-09-04T14:42:15.489399Z",
"structure_string": "Ce3 Ag3 S6 O27\n1.0\n3.491076 -6.046720 0.000000\n3.491076 6.046720 0.000000\n0.000000 0.000000 13.410972\nCe Ag S O\n3 3 6 27\ndirect\n0.600675 0.600675 0.000000 Ce\n0.000000 0.399325 0.666667 Ce\n0.399325 0.000000 0.333333 Ce\n0.467843 0.000000 0.833333 Ag\n0.532157 0.532157 0.500000 Ag\n0.000000 0.467843 0.166667 Ag\n0.024493 0.455166 0.907530 S\n0.430672 0.975507 0.574197 S\n0.544834 0.569328 0.240864 S\n0.975507 0.430672 0.425803 S\n0.455166 0.024493 0.092470 S\n0.569328 0.544834 0.759136 S\n0.188255 0.423215 0.963363 O\n0.234961 0.811745 0.630029 O\n0.576785 0.765039 0.296696 O\n0.811745 0.234961 0.369971 O\n0.423215 0.188255 0.036637 O\n0.765039 0.576785 0.703304 O\n0.885855 0.490723 0.981035 O\n0.604868 0.114145 0.647702 O\n0.509277 0.395132 0.314368 O\n0.114145 0.604868 0.352298 O\n0.490723 0.885855 0.018965 O\n0.395132 0.509277 0.685632 O\n0.135836 0.642928 0.833462 O\n0.507092 0.864164 0.500129 O\n0.357072 0.492908 0.166795 O\n0.864164 0.507092 0.499871 O\n0.642928 0.135836 0.166538 O\n0.492908 0.357072 0.833205 O\n0.878743 0.259439 0.843097 O\n0.380696 0.121257 0.509763 O\n0.740561 0.619304 0.176430 O\n0.121257 0.380696 0.490237 O\n0.259439 0.878743 0.156903 O\n0.619304 0.740561 0.823570 O\n0.864354 0.864354 0.000000 O\n0.000000 0.135646 0.666667 O\n0.135646 0.000000 0.333333 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Ce",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-Ce-O-S",
"density": 4.013002129418655,
"density_atomic": 0.06888032594954878,
"volume": 566.1994112595438,
"volume_molar": 8.742903981625902,
"formula_full": "Ce3 Ag3 S6 O27",
"formula_reduced": "CeAgS2O9",
"formula_anonymous": "ABC2D9",
"energy": -262.75674005,
"energy_per_atom": -6.737352308974359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.20774005000004,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0345982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.808000Z",
"spacegroup": 152
},
{
"id": "mp-6406",
"created_at": "2022-09-04T14:42:15.497392Z",
"structure_string": "Na4 Mg2 Si2 O8\n1.0\n5.571394 0.000000 0.000000\n0.000000 5.335611 0.000000\n0.000000 5.313087 7.045045\nNa Mg Si O\n4 2 2 8\ndirect\n0.332851 0.737938 0.750447 Na\n0.183015 0.486282 0.505425 Na\n0.667149 0.737938 0.250447 Na\n0.816985 0.486282 0.005425 Na\n0.185930 0.001559 0.999647 Mg\n0.814070 0.001559 0.499647 Mg\n0.312593 0.252713 0.252376 Si\n0.687407 0.252713 0.752376 Si\n0.789701 0.301646 0.560135 O\n0.210299 0.301646 0.060135 O\n0.845100 0.982368 0.943084 O\n0.154900 0.982368 0.443084 O\n0.287352 0.588761 0.222375 O\n0.599321 0.148213 0.282961 O\n0.400679 0.148213 0.782961 O\n0.712648 0.588761 0.722375 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 2.5748193527303744,
"density_atomic": 0.07639908896423589,
"volume": 209.42658108776604,
"volume_molar": 7.882477188725506,
"formula_full": "Na4 Mg2 Si2 O8",
"formula_reduced": "Na2MgSiO4",
"formula_anonymous": "ABC2D4",
"energy": -103.84244213,
"energy_per_atom": -6.490152633125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.34644213,
"band_gap": 3.9456,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.614000Z",
"spacegroup": 7
},
{
"id": "mp-1029347",
"created_at": "2022-09-04T14:42:15.502154Z",
"structure_string": "K2 Pt2 N2\n1.0\n3.730822 0.000000 0.000000\n0.000000 3.730822 0.000000\n0.000000 0.000000 9.280993\nK Pt N\n2 2 2\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 K\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Pt",
"N"
],
"chemical_system": "K-N-Pt",
"density": 6.380550041305062,
"density_atomic": 0.04644593896777247,
"volume": 129.1824459435136,
"volume_molar": 12.9659145532155,
"formula_full": "K2 Pt2 N2",
"formula_reduced": "KPtN",
"formula_anonymous": "ABC",
"energy": -32.2886742,
"energy_per_atom": -5.3814457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.5666742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.470000Z",
"spacegroup": 131
},
{
"id": "mp-568831",
"created_at": "2022-09-04T14:42:15.514410Z",
"structure_string": "Pr8 Sc12 Si16\n1.0\n7.251025 0.000000 0.000000\n0.000000 7.550387 0.000000\n0.000000 0.000000 14.256462\nPr Sc Si\n8 12 16\ndirect\n0.012002 0.172402 0.402406 Pr\n0.512002 0.327598 0.402406 Pr\n0.487998 0.672402 0.902406 Pr\n0.487998 0.672402 0.597594 Pr\n0.987998 0.827598 0.597594 Pr\n0.987998 0.827598 0.902406 Pr\n0.512002 0.327598 0.097594 Pr\n0.012002 0.172402 0.097594 Pr\n0.329025 0.175682 0.625123 Sc\n0.670975 0.824318 0.374877 Sc\n0.661820 0.999820 0.750000 Sc\n0.170975 0.675682 0.374877 Sc\n0.829025 0.324318 0.874877 Sc\n0.829025 0.324318 0.625123 Sc\n0.838180 0.499820 0.250000 Sc\n0.338180 0.000180 0.250000 Sc\n0.329025 0.175682 0.874877 Sc\n0.170975 0.675682 0.125123 Sc\n0.670975 0.824318 0.125123 Sc\n0.161820 0.500180 0.750000 Sc\n0.287186 0.882547 0.750000 Si\n0.465004 0.624654 0.250000 Si\n0.034996 0.124654 0.750000 Si\n0.534996 0.375346 0.750000 Si\n0.151375 0.463055 0.539664 Si\n0.965004 0.875346 0.250000 Si\n0.712814 0.117453 0.250000 Si\n0.848625 0.536945 0.039664 Si\n0.348625 0.963055 0.039664 Si\n0.151375 0.463055 0.960336 Si\n0.651375 0.036945 0.539664 Si\n0.348625 0.963055 0.460336 Si\n0.848625 0.536945 0.460336 Si\n0.787186 0.617453 0.750000 Si\n0.212814 0.382547 0.250000 Si\n0.651375 0.036945 0.960336 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Pr",
"Sc",
"Si"
],
"chemical_system": "Pr-Sc-Si",
"density": 4.501994277753447,
"density_atomic": 0.04612348615887339,
"volume": 780.513421643741,
"volume_molar": 13.05656025057733,
"formula_full": "Pr8 Sc12 Si16",
"formula_reduced": "Pr2Sc3Si4",
"formula_anonymous": "A2B3C4",
"energy": -228.49841585,
"energy_per_atom": -6.347178218055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.63441585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.929000Z",
"spacegroup": 62
},
{
"id": "mp-865167",
"created_at": "2022-09-04T14:42:15.515657Z",
"structure_string": "Ca2 Cd1 Pb1\n1.0\n0.000000 3.888133 3.888133\n3.888133 0.000000 3.888133\n3.888133 3.888133 0.000000\nCa Cd Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"Pb"
],
"chemical_system": "Ca-Cd-Pb",
"density": 5.646803901221836,
"density_atomic": 0.03402566790057881,
"volume": 117.55830955876567,
"volume_molar": 17.69881719176351,
"formula_full": "Ca2 Cd1 Pb1",
"formula_reduced": "Ca2CdPb",
"formula_anonymous": "ABC2",
"energy": -10.65401369,
"energy_per_atom": -2.6635034225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.65401369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.400000Z",
"spacegroup": 225
}
]
}