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=-density&page=10199",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10197",
"results": [
{
"id": "mp-1016322",
"created_at": "2022-09-04T14:44:15.130883Z",
"structure_string": "Sr2 Mg12 Cd2\n1.0\n5.223789 0.000000 0.000000\n0.000000 6.811949 0.000000\n0.000000 0.000000 11.760569\nSr Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.669657 Sr\n0.000000 0.000000 0.169657 Sr\n0.000000 0.255509 0.919629 Mg\n0.000000 0.744491 0.919629 Mg\n0.000000 0.500000 0.161767 Mg\n0.500000 0.266135 0.076830 Mg\n0.500000 0.733865 0.076830 Mg\n0.500000 0.500000 0.332869 Mg\n0.000000 0.755509 0.419629 Mg\n0.000000 0.244491 0.419629 Mg\n0.000000 0.000000 0.661767 Mg\n0.500000 0.766135 0.576830 Mg\n0.500000 0.233865 0.576830 Mg\n0.500000 0.000000 0.832869 Mg\n0.500000 0.500000 0.842789 Cd\n0.500000 0.000000 0.342789 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Sr",
"density": 2.744702875629348,
"density_atomic": 0.03823267050550082,
"volume": 418.4902542368303,
"volume_molar": 15.751295110639868,
"formula_full": "Sr2 Mg12 Cd2",
"formula_reduced": "SrMg6Cd",
"formula_anonymous": "ABC6",
"energy": -24.2068176,
"energy_per_atom": -1.5129261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.2068176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0070573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.450000Z",
"spacegroup": 38
},
{
"id": "mp-753653",
"created_at": "2022-09-04T14:41:16.958498Z",
"structure_string": "Li1 Ti2 P4 H3 O16\n1.0\n5.021724 0.000000 0.000000\n-1.577019 7.257560 0.000000\n-0.331090 -0.098988 8.060824\nLi Ti P H O\n1 2 4 3 16\ndirect\n0.393222 0.850656 0.121266 Li\n0.984683 0.485869 0.001846 Ti\n0.493887 0.006102 0.505179 Ti\n0.100654 0.250678 0.665220 P\n0.388378 0.236529 0.153067 P\n0.607086 0.753876 0.843978 P\n0.896415 0.751287 0.332234 P\n0.407202 0.429977 0.553069 H\n0.596071 0.573518 0.450659 H\n0.938533 0.975577 0.980346 H\n0.146110 0.858565 0.432327 O\n0.030135 0.306044 0.837513 O\n0.200532 0.377549 0.162958 O\n0.218740 0.436948 0.571403 O\n0.348485 0.667322 0.935031 O\n0.541912 0.816684 0.666931 O\n0.256397 0.062974 0.057404 O\n0.326314 0.138252 0.667853 O\n0.661916 0.856623 0.321691 O\n0.736465 0.930348 0.953331 O\n0.466877 0.184594 0.334142 O\n0.656828 0.344439 0.073996 O\n0.780721 0.564053 0.425189 O\n0.804201 0.621293 0.835909 O\n0.991636 0.697051 0.164430 O\n0.846848 0.147937 0.567792 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Ti",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-Ti",
"density": 2.7446741494537616,
"density_atomic": 0.0885014598383677,
"volume": 293.7804647232307,
"volume_molar": 6.804566581159653,
"formula_full": "Li1 Ti2 P4 H3 O16",
"formula_reduced": "LiTi2P4H3O16",
"formula_anonymous": "AB2C3D4E16",
"energy": -196.64429012,
"energy_per_atom": -7.5632419276923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.65229012,
"band_gap": 2.3456,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.889000Z",
"spacegroup": 1
},
{
"id": "mp-1206399",
"created_at": "2022-09-04T14:44:25.474670Z",
"structure_string": "Rb2 Li1 V1 Cl6\n1.0\n3.562541 -6.170502 0.000000\n3.562541 6.170502 0.000000\n0.000000 0.000000 6.076225\nRb Li V Cl\n2 1 1 6\ndirect\n0.333333 0.666667 0.242902 Rb\n0.666667 0.333333 0.757098 Rb\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 V\n0.843029 0.156971 0.267766 Cl\n0.156971 0.843029 0.732234 Cl\n0.843029 0.686058 0.267766 Cl\n0.156971 0.313942 0.732234 Cl\n0.313942 0.156971 0.267766 Cl\n0.686058 0.843029 0.732234 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"V",
"Cl"
],
"chemical_system": "Cl-Li-Rb-V",
"density": 2.744549722782343,
"density_atomic": 0.03743309948863976,
"volume": 267.143253874417,
"volume_molar": 16.087742779161545,
"formula_full": "Rb2 Li1 V1 Cl6",
"formula_reduced": "Rb2LiVCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.47946727,
"energy_per_atom": -4.447946727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.79546727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0062435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.181000Z",
"spacegroup": 164
},
{
"id": "mp-1027904",
"created_at": "2022-09-04T14:41:18.754620Z",
"structure_string": "Hf1 Mg14 Zn1\n1.0\n6.362728 0.000000 -0.000000\n-3.181364 5.510283 0.000000\n-0.000000 0.000000 10.080928\nHf Mg Zn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.164559 0.832279 0.125000 Mg\n0.173201 0.836600 0.625000 Mg\n0.667721 0.335441 0.125000 Mg\n0.663400 0.326799 0.625000 Mg\n0.667721 0.832279 0.125000 Mg\n0.663400 0.836600 0.625000 Mg\n0.328335 0.171665 0.372478 Mg\n0.328335 0.171665 0.877522 Mg\n0.328335 0.656670 0.372478 Mg\n0.328335 0.656670 0.877522 Mg\n0.843330 0.171665 0.372478 Mg\n0.843330 0.171665 0.877522 Mg\n0.833333 0.666667 0.378636 Mg\n0.833333 0.666667 0.871364 Mg\n0.166667 0.333333 0.125000 Zn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Zn"
],
"chemical_system": "Hf-Mg-Zn",
"density": 2.7445416699948932,
"density_atomic": 0.04526913619615267,
"volume": 353.44168995563484,
"volume_molar": 13.302972546031945,
"formula_full": "Hf1 Mg14 Zn1",
"formula_reduced": "HfMg14Zn",
"formula_anonymous": "ABC14",
"energy": -33.07378345,
"energy_per_atom": -2.067111465625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.07378345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.408000Z",
"spacegroup": 187
},
{
"id": "mp-1233188",
"created_at": "2022-09-04T14:41:23.563212Z",
"structure_string": "K4 Mg1 V6 O16\n1.0\n5.395371 0.060898 -0.039452\n0.097752 9.111852 0.280388\n-0.063856 0.281902 9.146229\nK Mg V O\n4 1 6 16\ndirect\n0.159985 0.698103 0.147387 K\n0.150946 0.751936 0.587088 K\n0.184410 0.154447 0.293403 K\n0.201909 0.358449 0.818205 K\n0.148212 0.960715 0.844982 Mg\n0.627418 0.869710 0.366422 V\n0.681911 0.389179 0.139569 V\n0.631343 0.109973 0.648439 V\n0.619185 0.656935 0.855769 V\n0.627000 0.027245 0.015377 V\n0.662050 0.489804 0.510950 V\n0.967696 0.492085 0.531568 O\n0.957628 0.996812 0.014337 O\n0.544926 0.529885 0.009071 O\n0.505397 0.987057 0.501639 O\n0.921338 0.702176 0.854051 O\n0.935370 0.044131 0.680781 O\n0.935416 0.882933 0.356725 O\n0.990541 0.394301 0.124304 O\n0.534768 0.571543 0.696606 O\n0.588996 0.420136 0.316260 O\n0.569681 0.220273 0.095096 O\n0.495244 0.921397 0.192801 O\n0.453256 0.091472 0.825086 O\n0.431385 0.809048 0.880736 O\n0.563008 0.297215 0.589824 O\n0.549628 0.687323 0.417810 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"K",
"Mg",
"V",
"O"
],
"chemical_system": "K-Mg-O-V",
"density": 2.744539929172005,
"density_atomic": 0.06011498758474596,
"volume": 449.1392427210812,
"volume_molar": 10.017702742615393,
"formula_full": "K4 Mg1 V6 O16",
"formula_reduced": "K4MgV6O16",
"formula_anonymous": "AB4C6D16",
"energy": -205.15461356,
"energy_per_atom": -7.598319020740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.96261356,
"band_gap": 1.0105,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.877000Z",
"spacegroup": 1
},
{
"id": "mp-1222651",
"created_at": "2022-09-04T14:46:12.912027Z",
"structure_string": "Li2 Mg1 Ge1\n1.0\n0.000000 3.224525 3.224525\n3.224525 0.000000 3.224525\n3.224525 3.224525 0.000000\nLi Mg Ge\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Ge"
],
"chemical_system": "Ge-Li-Mg",
"density": 2.74452653451209,
"density_atomic": 0.0596530633008148,
"volume": 67.0543938343794,
"volume_molar": 10.095274956177722,
"formula_full": "Li2 Mg1 Ge1",
"formula_reduced": "Li2MgGe",
"formula_anonymous": "ABC2",
"energy": -11.36413833,
"energy_per_atom": -2.8410345825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.36413833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.780000Z",
"spacegroup": 216
},
{
"id": "mp-540934",
"created_at": "2022-09-04T14:44:08.289334Z",
"structure_string": "Co1 Hg1 C4 S4 N4\n1.0\n-5.599492 5.599492 2.372802\n5.599492 -5.599492 2.372802\n5.599492 5.599492 -2.372802\nCo Hg C S N\n1 1 4 4 4\ndirect\n0.750000 0.250000 0.500000 Co\n0.000000 0.000000 0.000000 Hg\n0.176725 0.381155 0.355093 C\n0.026062 0.821632 0.644907 C\n0.618845 0.973938 0.795569 C\n0.178368 0.823275 0.204431 C\n0.553276 0.834476 0.954514 S\n0.165524 0.120038 0.718800 S\n0.879962 0.598762 0.045486 S\n0.401238 0.446724 0.281200 S\n0.660312 0.072860 0.681110 N\n0.927140 0.608249 0.587451 N\n0.391751 0.979202 0.318890 N\n0.020798 0.339688 0.412549 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Co",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Co-Hg-N-S",
"density": 2.744514268805581,
"density_atomic": 0.04704454663188872,
"volume": 297.5902841523023,
"volume_molar": 12.800932714096868,
"formula_full": "Co1 Hg1 C4 S4 N4",
"formula_reduced": "CoHgC4(SN)4",
"formula_anonymous": "ABC4D4E4",
"energy": -94.64048953,
"energy_per_atom": -6.760034966428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.18448953,
"band_gap": 0.7991999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0005429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.472000Z",
"spacegroup": 82
},
{
"id": "mp-1194982",
"created_at": "2022-09-04T14:45:58.308720Z",
"structure_string": "Na12 Fe4 S8 O32 F8\n1.0\n6.739688 0.000000 0.000000\n0.000000 8.949334 0.000000\n0.000000 0.000000 14.241804\nNa Fe S O F\n12 4 8 32 8\ndirect\n0.521016 0.665999 0.904055 Na\n0.021016 0.834001 0.595945 Na\n0.478984 0.165999 0.595945 Na\n0.978984 0.334001 0.904055 Na\n0.478984 0.334001 0.095945 Na\n0.978984 0.165999 0.404055 Na\n0.521016 0.834001 0.404055 Na\n0.021016 0.665999 0.095945 Na\n0.750000 0.000000 0.048349 Na\n0.250000 0.500000 0.451651 Na\n0.250000 0.000000 0.951651 Na\n0.750000 0.500000 0.548349 Na\n0.750000 0.000000 0.804846 Fe\n0.250000 0.500000 0.695154 Fe\n0.250000 0.000000 0.195154 Fe\n0.750000 0.500000 0.304846 Fe\n0.003791 0.693234 0.856377 S\n0.503791 0.806766 0.643623 S\n0.996209 0.193234 0.643623 S\n0.496209 0.306766 0.856377 S\n0.996209 0.306766 0.143623 S\n0.496209 0.193234 0.356377 S\n0.003791 0.806766 0.356377 S\n0.503791 0.693234 0.143623 S\n0.447836 0.442933 0.797286 O\n0.947836 0.057067 0.702714 O\n0.552164 0.942933 0.702714 O\n0.052164 0.557067 0.797286 O\n0.552164 0.557067 0.202714 O\n0.052164 0.942933 0.297286 O\n0.447836 0.057067 0.297286 O\n0.947836 0.442933 0.202714 O\n0.186423 0.766569 0.888193 O\n0.686423 0.733431 0.611807 O\n0.813577 0.266569 0.611807 O\n0.313577 0.233431 0.888193 O\n0.813577 0.233431 0.111807 O\n0.313577 0.266569 0.388193 O\n0.186423 0.733431 0.388193 O\n0.686423 0.766569 0.111807 O\n0.880820 0.639667 0.935230 O\n0.380820 0.860333 0.564770 O\n0.119180 0.139667 0.564770 O\n0.619180 0.360333 0.935230 O\n0.119180 0.360333 0.064770 O\n0.619180 0.139667 0.435230 O\n0.880820 0.860333 0.435230 O\n0.380820 0.639667 0.064770 O\n0.384578 0.705154 0.706341 O\n0.884578 0.794846 0.793659 O\n0.615422 0.205154 0.793659 O\n0.115422 0.294846 0.706341 O\n0.615422 0.294846 0.293659 O\n0.115422 0.205154 0.206341 O\n0.384578 0.794846 0.206341 O\n0.884578 0.705154 0.293659 O\n0.576730 0.927915 0.904463 F\n0.076730 0.572085 0.595537 F\n0.423270 0.427915 0.595537 F\n0.923270 0.072085 0.904463 F\n0.423270 0.072085 0.095537 F\n0.923270 0.427915 0.404463 F\n0.576730 0.572085 0.404463 F\n0.076730 0.927915 0.095537 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Na",
"Fe",
"S",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-S",
"density": 2.7445048990465115,
"density_atomic": 0.07450483553780798,
"volume": 859.004647658376,
"volume_molar": 8.082885783895227,
"formula_full": "Na12 Fe4 S8 O32 F8",
"formula_reduced": "Na3FeS2(O4F)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -400.06335202,
"energy_per_atom": -6.2509898753125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.35935202,
"band_gap": 2.5691,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0001811,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.683000Z",
"spacegroup": 60
},
{
"id": "mp-1222572",
"created_at": "2022-09-04T14:42:50.829279Z",
"structure_string": "Li7 Cu2 N3\n1.0\n4.151303 -3.197911 0.000000\n4.151303 3.197911 0.000000\n1.687827 0.000000 4.960966\nLi Cu N\n7 2 3\ndirect\n0.500000 0.833866 0.166134 Li\n0.166134 0.500000 0.833866 Li\n0.833866 0.166134 0.500000 Li\n0.500000 0.166134 0.833866 Li\n0.166134 0.833866 0.500000 Li\n0.833866 0.500000 0.166134 Li\n0.000000 0.000000 0.000000 Li\n0.665923 0.665923 0.665923 Cu\n0.334077 0.334077 0.334077 Cu\n0.167967 0.167967 0.167967 N\n0.832033 0.832033 0.832033 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Cu",
"N"
],
"chemical_system": "Cu-Li-N",
"density": 2.7444712055901848,
"density_atomic": 0.09110331784123632,
"volume": 131.71858373931153,
"volume_molar": 6.610232099883176,
"formula_full": "Li7 Cu2 N3",
"formula_reduced": "Li7Cu2N3",
"formula_anonymous": "A2B3C7",
"energy": -51.58546,
"energy_per_atom": -4.298788333333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.50246,
"band_gap": 0.3208999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.598000Z",
"spacegroup": 166
},
{
"id": "mp-20968",
"created_at": "2022-09-04T14:41:09.516019Z",
"structure_string": "K4 Fe4 S8 O32\n1.0\n6.993811 4.445749 0.698740\n-2.808633 4.403636 8.024876\n2.795275 -4.412127 8.024876\nK Fe S O\n4 4 8 32\ndirect\n0.000000 0.249999 0.250001 K\n0.000000 0.749999 0.750001 K\n0.500000 0.000001 0.499999 K\n0.500000 0.500001 0.000000 K\n0.000001 0.500006 0.499994 Fe\n0.500000 0.249994 0.750005 Fe\n0.999999 0.000007 0.999994 Fe\n0.499999 0.749994 0.250006 Fe\n0.631795 0.101134 0.101154 S\n0.631795 0.601134 0.601153 S\n0.131795 0.851154 0.351135 S\n0.131796 0.351153 0.851134 S\n0.368205 0.398847 0.398866 S\n0.368205 0.898846 0.898866 S\n0.868205 0.148866 0.648847 S\n0.868205 0.648865 0.148846 S\n0.235467 0.467069 0.467049 O\n0.235464 0.967064 0.967052 O\n0.735467 0.217049 0.717069 O\n0.735464 0.717052 0.217064 O\n0.764536 0.032948 0.032936 O\n0.764533 0.532951 0.532931 O\n0.264536 0.782936 0.282948 O\n0.264533 0.282931 0.782951 O\n0.313030 0.315052 0.315050 O\n0.313029 0.815053 0.815051 O\n0.813030 0.065049 0.565052 O\n0.813029 0.565051 0.065053 O\n0.686971 0.184949 0.184947 O\n0.686970 0.684951 0.684948 O\n0.186971 0.934947 0.434949 O\n0.186970 0.434948 0.934951 O\n0.471318 0.526088 0.293425 O\n0.471321 0.026082 0.793424 O\n0.971326 0.276068 0.543421 O\n0.971323 0.776070 0.043422 O\n0.528679 0.206576 0.973918 O\n0.528682 0.706575 0.473912 O\n0.028677 0.956578 0.223930 O\n0.028674 0.456579 0.723932 O\n0.528677 0.973930 0.206578 O\n0.528674 0.473932 0.706579 O\n0.028679 0.723918 0.456576 O\n0.028682 0.223912 0.956575 O\n0.471326 0.293421 0.526068 O\n0.471323 0.793422 0.026070 O\n0.971318 0.043425 0.776088 O\n0.971321 0.543424 0.276082 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-K-O-S",
"density": 2.744454517258714,
"density_atomic": 0.0690880040884794,
"volume": 694.7660542997814,
"volume_molar": 8.716622863048098,
"formula_full": "K4 Fe4 S8 O32",
"formula_reduced": "KFe(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -325.52455633,
"energy_per_atom": -6.781761590208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.51655633,
"band_gap": 1.8851,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.667000Z",
"spacegroup": 12
},
{
"id": "mp-766704",
"created_at": "2022-09-04T14:44:18.063390Z",
"structure_string": "Li12 Cr4 P4 C4 O28\n1.0\n6.476109 0.000000 0.000000\n0.000000 9.512099 0.000000\n0.000000 4.421042 8.949960\nLi Cr P C O\n12 4 4 4 28\ndirect\n0.242227 0.109975 0.558830 Li\n0.257773 0.109975 0.058830 Li\n0.478444 0.294754 0.736559 Li\n0.021556 0.294754 0.236559 Li\n0.744425 0.356101 0.933927 Li\n0.755575 0.356101 0.433927 Li\n0.244425 0.643899 0.566073 Li\n0.255575 0.643899 0.066073 Li\n0.978444 0.705246 0.763441 Li\n0.521556 0.705246 0.263441 Li\n0.742227 0.890025 0.941170 Li\n0.757773 0.890025 0.441170 Li\n0.985704 0.259011 0.746542 Cr\n0.514296 0.259011 0.246542 Cr\n0.485704 0.740989 0.753458 Cr\n0.014296 0.740989 0.253458 Cr\n0.249272 0.411312 0.932699 P\n0.250728 0.411312 0.432699 P\n0.749272 0.588688 0.567301 P\n0.750728 0.588688 0.067301 P\n0.747312 0.038349 0.627838 C\n0.752688 0.038349 0.127838 C\n0.247312 0.961651 0.872162 C\n0.252688 0.961651 0.372162 C\n0.756615 0.062510 0.991476 O\n0.743385 0.062510 0.491476 O\n0.229688 0.106196 0.762955 O\n0.765492 0.151984 0.665031 O\n0.270312 0.106196 0.262955 O\n0.734508 0.151984 0.165031 O\n0.059125 0.315168 0.922649 O\n0.438342 0.313015 0.930260 O\n0.061658 0.313015 0.430260 O\n0.440875 0.315168 0.422649 O\n0.748845 0.420742 0.700530 O\n0.260538 0.425952 0.581225 O\n0.751155 0.420742 0.200530 O\n0.239462 0.425952 0.081225 O\n0.760538 0.574048 0.918775 O\n0.248845 0.579258 0.799470 O\n0.739462 0.574048 0.418775 O\n0.251155 0.579258 0.299470 O\n0.938342 0.686985 0.569740 O\n0.559125 0.684832 0.577351 O\n0.940875 0.684832 0.077351 O\n0.561658 0.686985 0.069740 O\n0.265492 0.848016 0.834969 O\n0.729688 0.893804 0.737045 O\n0.234508 0.848016 0.334969 O\n0.770312 0.893804 0.237045 O\n0.256615 0.937490 0.508524 O\n0.243385 0.937490 0.008524 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.744416276715914,
"density_atomic": 0.09431738209419901,
"volume": 551.3299759323818,
"volume_molar": 6.384974462061953,
"formula_full": "Li12 Cr4 P4 C4 O28",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -382.34225149,
"energy_per_atom": -7.352735605576924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.11025149,
"band_gap": 2.7651,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9992113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.028000Z",
"spacegroup": 14
},
{
"id": "mp-781009",
"created_at": "2022-09-04T14:48:13.692097Z",
"structure_string": "Li12 Cr4 P8 O32\n1.0\n8.686576 0.000000 0.000000\n3.401634 8.039211 0.000000\n0.360595 0.290106 9.107169\nLi Cr P O\n12 4 8 32\ndirect\n0.134422 0.359058 0.206663 Li\n0.375324 0.130004 0.700886 Li\n0.844942 0.040677 0.550335 Li\n0.416377 0.567342 0.241646 Li\n0.894591 0.084595 0.236464 Li\n0.564611 0.435826 0.749328 Li\n0.109810 0.894106 0.770227 Li\n0.157059 0.966778 0.456708 Li\n0.963074 0.147152 0.963598 Li\n0.603469 0.871215 0.325938 Li\n0.863179 0.622472 0.776268 Li\n0.897242 0.733718 0.100903 Li\n0.513657 0.230708 0.087952 Cr\n0.233027 0.509856 0.588508 Cr\n0.769096 0.491846 0.407666 Cr\n0.489342 0.769213 0.911834 Cr\n0.287415 0.013564 0.074913 P\n0.014564 0.289739 0.571491 P\n0.571466 0.240988 0.430065 P\n0.237893 0.572547 0.928655 P\n0.759616 0.432466 0.071087 P\n0.431185 0.763121 0.570448 P\n0.990773 0.714946 0.422225 P\n0.715733 0.989864 0.918001 P\n0.112483 0.030862 0.126475 O\n0.021893 0.115000 0.614951 O\n0.324236 0.159087 0.135739 O\n0.164806 0.315080 0.634846 O\n0.628168 0.052948 0.448350 O\n0.048889 0.625765 0.940815 O\n0.707681 0.983192 0.092801 O\n0.985567 0.681326 0.592570 O\n0.160722 0.575619 0.373088 O\n0.562532 0.153529 0.877924 O\n0.334744 0.465445 0.062792 O\n0.465554 0.336275 0.563245 O\n0.472953 0.316694 0.289952 O\n0.316043 0.469478 0.791194 O\n0.736354 0.273648 0.424083 O\n0.274743 0.733218 0.916723 O\n0.735138 0.263656 0.075374 O\n0.268258 0.727063 0.577738 O\n0.674820 0.530876 0.208569 O\n0.533270 0.686871 0.708491 O\n0.540624 0.673736 0.436351 O\n0.662944 0.534950 0.936140 O\n0.430033 0.844341 0.123646 O\n0.846065 0.432421 0.621341 O\n0.011750 0.320208 0.399331 O\n0.309420 0.010669 0.901714 O\n0.946653 0.387638 0.060874 O\n0.372354 0.951145 0.550715 O\n0.845891 0.688990 0.343719 O\n0.690591 0.834176 0.867019 O\n0.981363 0.892122 0.386441 O\n0.879770 0.994795 0.856409 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.744264134740646,
"density_atomic": 0.08805268025097322,
"volume": 635.9829120520275,
"volume_molar": 6.839247530950018,
"formula_full": "Li12 Cr4 P8 O32",
"formula_reduced": "Li3Cr(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -409.84153376,
"energy_per_atom": -7.318598817142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.86153376,
"band_gap": 2.8064,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.842000Z",
"spacegroup": 1
}
]
}