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=updated_at&page=11489",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=11487",
"results": [
{
"id": "mp-1246845",
"created_at": "2022-09-04T14:48:07.922093Z",
"structure_string": "Mg2 Ti1 Co3 S8\n1.0\n6.134112 0.000139 3.541627\n2.044786 5.681627 3.541718\n0.000770 0.000672 7.081923\nMg Ti Co S\n2 1 3 8\ndirect\n0.875307 0.874126 0.875271 Mg\n0.124697 0.125871 0.124731 Mg\n0.499992 0.999996 0.500008 Ti\n0.500001 0.500009 0.499991 Co\n0.500000 0.499998 0.999999 Co\n0.000002 0.499997 0.500004 Co\n0.743766 0.717289 0.743723 S\n0.256222 0.282694 0.704799 S\n0.268894 0.693171 0.268968 S\n0.704819 0.282676 0.256237 S\n0.731101 0.306830 0.731023 S\n0.295177 0.717321 0.743765 S\n0.256234 0.282706 0.256283 S\n0.743792 0.717312 0.295199 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Co",
"S"
],
"chemical_system": "Co-Mg-S-Ti",
"density": 3.5647622001903305,
"density_atomic": 0.05672837557842894,
"volume": 246.79007387836296,
"volume_molar": 10.615746879045007,
"formula_full": "Mg2 Ti1 Co3 S8",
"formula_reduced": "Mg2TiCo3S8",
"formula_anonymous": "AB2C3D8",
"energy": -80.27908873,
"energy_per_atom": -5.734220623571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.25508873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9967239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.164000Z",
"spacegroup": 166
},
{
"id": "mp-1198672",
"created_at": "2022-09-04T14:48:13.106882Z",
"structure_string": "Os4 Se4 S12 Cl16\n1.0\n9.315965 0.000000 0.000000\n0.000000 9.568412 0.000000\n0.000000 3.237609 11.429188\nOs Se S Cl\n4 4 12 16\ndirect\n0.802178 0.047683 0.774869 Os\n0.302178 0.952317 0.225131 Os\n0.670708 0.310666 0.709272 Os\n0.170708 0.689334 0.290728 Os\n0.797222 0.504100 0.785907 Se\n0.297222 0.495900 0.214093 Se\n0.393040 0.013088 0.866635 Se\n0.893040 0.986912 0.133365 Se\n0.978832 0.151415 0.219199 S\n0.478832 0.848585 0.780801 S\n0.320937 0.166294 0.695481 S\n0.820937 0.833706 0.304519 S\n0.505616 0.224400 0.604434 S\n0.005616 0.775600 0.395566 S\n0.862474 0.239719 0.620077 S\n0.362474 0.760281 0.379923 S\n0.641379 0.952806 0.675935 S\n0.141379 0.047194 0.324065 S\n0.640239 0.137201 0.876872 S\n0.140239 0.862799 0.123128 S\n0.483502 0.077979 0.306450 Cl\n0.983502 0.922021 0.693550 Cl\n0.001998 0.122746 0.877993 Cl\n0.501998 0.877254 0.122007 Cl\n0.810450 0.205449 0.459051 Cl\n0.310450 0.794551 0.540949 Cl\n0.812502 0.420462 0.978442 Cl\n0.312502 0.579538 0.021558 Cl\n0.497558 0.450048 0.785712 Cl\n0.997558 0.549952 0.214288 Cl\n0.026310 0.512143 0.741182 Cl\n0.526310 0.487857 0.258818 Cl\n0.695773 0.542042 0.557522 Cl\n0.195773 0.457958 0.442478 Cl\n0.802281 0.830145 0.934429 Cl\n0.302281 0.169855 0.065571 Cl\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Os",
"Se",
"S",
"Cl"
],
"chemical_system": "Cl-Os-S-Se",
"density": 3.3067599809761568,
"density_atomic": 0.035336164576426125,
"volume": 1018.7862896704058,
"volume_molar": 17.04242900209255,
"formula_full": "Os4 Se4 S12 Cl16",
"formula_reduced": "OsSeS3Cl4",
"formula_anonymous": "ABC3D4",
"energy": -165.05357056999998,
"energy_per_atom": -4.584821404722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.19357057,
"band_gap": 1.4276,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.170000Z",
"spacegroup": 4
},
{
"id": "mp-1360021",
"created_at": "2022-09-04T14:48:04.348640Z",
"structure_string": "Li8 Co4 P6 O24\n1.0\n8.339110 0.000000 0.000000\n-4.033791 7.351065 0.000000\n-0.195538 -4.752905 7.768831\nLi Co P O\n8 4 6 24\ndirect\n0.190439 0.916451 0.145242 Li\n0.590846 0.671621 0.138594 Li\n0.968454 0.277536 0.102672 Li\n0.203465 0.737674 0.583538 Li\n0.796535 0.262326 0.416462 Li\n0.031546 0.722464 0.897328 Li\n0.409154 0.328379 0.861406 Li\n0.809561 0.083549 0.854758 Li\n0.311941 0.651338 0.040167 Co\n0.295872 0.154128 0.559353 Co\n0.704128 0.845872 0.440647 Co\n0.688059 0.348662 0.959833 Co\n0.515983 0.962846 0.239238 P\n0.794234 0.538466 0.253258 P\n0.203485 0.249538 0.251967 P\n0.796515 0.750462 0.748033 P\n0.205766 0.461534 0.746742 P\n0.484017 0.037154 0.760762 P\n0.744963 0.542378 0.106452 O\n0.340218 0.197787 0.103771 O\n0.705419 0.157871 0.089888 O\n0.348802 0.836755 0.192612 O\n0.623425 0.861557 0.257682 O\n0.404514 0.993855 0.410729 O\n0.878966 0.740511 0.271841 O\n0.969729 0.491441 0.200130 O\n0.307690 0.469111 0.199306 O\n0.823488 0.822991 0.577779 O\n0.028697 0.853868 0.716871 O\n0.399371 0.619434 0.576304 O\n0.600629 0.380566 0.423696 O\n0.971303 0.146132 0.283129 O\n0.176512 0.177009 0.422221 O\n0.692310 0.530889 0.800694 O\n0.030271 0.508559 0.799870 O\n0.121034 0.259489 0.728159 O\n0.595486 0.006145 0.589271 O\n0.376575 0.138443 0.742318 O\n0.651198 0.163245 0.807388 O\n0.294581 0.842129 0.910112 O\n0.659782 0.802213 0.896229 O\n0.255037 0.457622 0.893548 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0024202119320047,
"density_atomic": 0.08819087485089724,
"volume": 476.2397478311521,
"volume_molar": 6.8285304689192925,
"formula_full": "Li8 Co4 P6 O24",
"formula_reduced": "Li4Co2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -167.55764084999998,
"energy_per_atom": -3.989467639285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.14164085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.071177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.174000Z",
"spacegroup": 2
},
{
"id": "mp-1095894",
"created_at": "2022-09-04T14:48:11.043950Z",
"structure_string": "Hf1 Cd1 Pd2\n1.0\n-5.060790 5.415934 7.976378\n5.060790 -5.415934 7.976378\n5.060790 5.415934 -7.976378\nHf Cd Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Cd\n0.000000 0.270559 0.270559 Pd\n0.000000 0.729441 0.729441 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Cd",
"Pd"
],
"chemical_system": "Cd-Hf-Pd",
"density": 0.9565308896307608,
"density_atomic": 0.004574067753575844,
"volume": 874.4951355110429,
"volume_molar": 131.65831999956936,
"formula_full": "Hf1 Cd1 Pd2",
"formula_reduced": "HfCdPd2",
"formula_anonymous": "ABC2",
"energy": -14.71278472,
"energy_per_atom": -3.67819618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.71278472,
"band_gap": 0.1621000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.176000Z",
"spacegroup": 71
},
{
"id": "mp-1100806",
"created_at": "2022-09-04T14:47:58.597594Z",
"structure_string": "Zr8 Sc2 O19\n1.0\n2.991701 0.023893 1.902842\n-1.708715 3.634206 35.902003\n-0.731636 0.439622 34.405925\nZr Sc O\n8 2 19\ndirect\n0.007244 0.004507 0.994366 Zr\n0.000371 0.100780 0.999025 Zr\n0.998204 0.198008 0.002490 Zr\n0.996094 0.296963 0.003796 Zr\n0.994146 0.395513 0.005609 Zr\n0.992753 0.493835 0.007706 Zr\n0.982665 0.686724 0.016595 Zr\n0.988651 0.592196 0.009755 Zr\n0.012054 0.812390 0.984512 Sc\n0.979755 0.881429 0.023213 Sc\n0.245617 0.097219 0.253477 O\n0.233639 0.187590 0.265513 O\n0.261188 0.309679 0.237901 O\n0.208398 0.367232 0.290960 O\n0.267338 0.515998 0.230002 O\n0.699540 0.961497 0.798129 O\n0.772534 0.121556 0.723055 O\n0.233243 0.687158 0.266053 O\n0.797117 0.237115 0.703606 O\n0.279134 0.823564 0.220544 O\n0.742789 0.293221 0.758474 O\n0.232999 0.887161 0.266049 O\n0.778531 0.422369 0.722039 O\n0.257328 0.006496 0.241880 O\n0.750562 0.499687 0.750391 O\n0.759033 0.606560 0.741800 O\n0.764489 0.710845 0.736444 O\n0.734774 0.787279 0.765901 O\n0.774810 0.919427 0.725717 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Zr",
"Sc",
"O"
],
"chemical_system": "O-Sc-Zr",
"density": 5.63275355638917,
"density_atomic": 0.08754315576358912,
"volume": 331.2651885467174,
"volume_molar": 6.879053773504387,
"formula_full": "Zr8 Sc2 O19",
"formula_reduced": "Zr8Sc2O19",
"formula_anonymous": "A2B8C19",
"energy": -282.77160379,
"energy_per_atom": -9.750744958275861,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.71860379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.179000Z",
"spacegroup": 25
},
{
"id": "mp-1221886",
"created_at": "2022-09-04T14:48:08.236544Z",
"structure_string": "Mn1 Cd1 Ga4 Se8\n1.0\n5.830245 0.000000 0.000000\n0.000000 5.830245 0.000000\n0.000000 0.000000 10.980736\nMn Cd Ga Se\n1 1 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.251062 Ga\n0.500000 0.000000 0.748938 Ga\n0.245496 0.761194 0.368864 Se\n0.738483 0.272049 0.862340 Se\n0.754504 0.238806 0.368864 Se\n0.261517 0.727951 0.862340 Se\n0.727951 0.738483 0.137660 Se\n0.238806 0.245496 0.631136 Se\n0.272049 0.261517 0.137660 Se\n0.761194 0.754504 0.631136 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Cd",
"Ga",
"Se"
],
"chemical_system": "Cd-Ga-Mn-Se",
"density": 4.795467895515253,
"density_atomic": 0.037507919479916364,
"volume": 373.2545071580499,
"volume_molar": 16.05565129578717,
"formula_full": "Mn1 Cd1 Ga4 Se8",
"formula_reduced": "MnCd(GaSe2)4",
"formula_anonymous": "ABC4D8",
"energy": -62.18402338,
"energy_per_atom": -4.441715955714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.40802338,
"band_gap": 1.0478999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.179000Z",
"spacegroup": 81
},
{
"id": "mp-770831",
"created_at": "2022-09-04T14:48:10.151247Z",
"structure_string": "Na12 Co4 B4 S4 O28\n1.0\n-0.000642 6.848856 -0.000602\n-8.937299 0.000564 5.174720\n9.038387 -0.001276 5.399619\nNa Co B S O\n12 4 4 4 28\ndirect\n0.249691 0.340938 0.405836 Na\n0.250614 0.842273 0.906886 Na\n0.750581 0.657626 0.592980 Na\n0.749911 0.159108 0.094165 Na\n0.992007 0.001426 0.240951 Na\n0.992135 0.501446 0.741961 Na\n0.507731 0.001173 0.241182 Na\n0.508055 0.501731 0.742198 Na\n0.492260 0.998674 0.758206 Na\n0.491830 0.498551 0.259195 Na\n0.007959 0.998214 0.757709 Na\n0.007484 0.498930 0.258862 Na\n0.751763 0.716952 0.051443 Co\n0.252160 0.783438 0.448674 Co\n0.749754 0.214872 0.550957 Co\n0.250340 0.285069 0.949007 Co\n0.749907 0.333948 0.399245 B\n0.749272 0.833822 0.898595 B\n0.248825 0.666083 0.601228 B\n0.249877 0.165970 0.100704 B\n0.249817 0.147359 0.566485 S\n0.250432 0.647328 0.067993 S\n0.750178 0.852699 0.432237 S\n0.749903 0.352630 0.933376 S\n0.249820 0.101755 0.187011 O\n0.249869 0.602722 0.688149 O\n0.750142 0.897216 0.811747 O\n0.749674 0.398156 0.312922 O\n0.749736 0.413538 0.551694 O\n0.747995 0.914505 0.051141 O\n0.246935 0.585462 0.448754 O\n0.250222 0.086374 0.948244 O\n0.750209 0.179630 0.344225 O\n0.751274 0.679255 0.843742 O\n0.251552 0.820668 0.656089 O\n0.249579 0.320292 0.155722 O\n0.250905 0.989640 0.445465 O\n0.250390 0.490839 0.944234 O\n0.749952 0.009258 0.555910 O\n0.750459 0.510428 0.054233 O\n0.751380 0.855505 0.292082 O\n0.749621 0.351172 0.791154 O\n0.249962 0.148563 0.708597 O\n0.251592 0.644443 0.208096 O\n0.074698 0.225634 0.552547 O\n0.074659 0.727105 0.057708 O\n0.424466 0.226228 0.552847 O\n0.424167 0.727864 0.056255 O\n0.574395 0.772927 0.442533 O\n0.575082 0.274104 0.947401 O\n0.923911 0.772315 0.444252 O\n0.924867 0.274143 0.947170 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Co",
"B",
"S",
"O"
],
"chemical_system": "B-Co-Na-O-S",
"density": 2.885853236342268,
"density_atomic": 0.07989664726759883,
"volume": 650.8408272231469,
"volume_molar": 7.537413603639674,
"formula_full": "Na12 Co4 B4 S4 O28",
"formula_reduced": "Na3CoBSO7",
"formula_anonymous": "ABCD3E7",
"energy": -336.09566199,
"energy_per_atom": -6.463378115192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.30766199,
"band_gap": 2.0964,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.181000Z",
"spacegroup": 11
},
{
"id": "mp-1077452",
"created_at": "2022-09-04T14:48:09.943794Z",
"structure_string": "K2 Mn2 Cl2\n1.0\n-3.061836 3.070378 5.504650\n3.061836 -3.070378 5.504650\n3.061836 3.070378 -5.504650\nK Mn Cl\n2 2 2\ndirect\n0.250000 0.241988 0.991988 K\n0.750000 0.758012 0.008012 K\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.750000 0.258553 0.508553 Cl\n0.250000 0.741447 0.491447 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Mn",
"Cl"
],
"chemical_system": "Cl-K-Mn",
"density": 2.0775412457285722,
"density_atomic": 0.028985965959145512,
"volume": 206.99672415460452,
"volume_molar": 20.77605682863201,
"formula_full": "K2 Mn2 Cl2",
"formula_reduced": "KMnCl",
"formula_anonymous": "ABC",
"energy": -26.45028463,
"energy_per_atom": -4.408380771666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.222284630000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7910009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.184000Z",
"spacegroup": 74
},
{
"id": "mp-1233192",
"created_at": "2022-09-04T14:48:01.965465Z",
"structure_string": "Mg1 Mn6 P6 O24\n1.0\n8.534074 0.358718 -2.677459\n-3.647082 7.355320 -2.910229\n0.097105 -0.120530 8.829979\nMg Mn P O\n1 6 6 24\ndirect\n0.110846 0.884909 0.750841 Mg\n0.048134 0.449215 0.261049 Mn\n0.235030 0.047482 0.453228 Mn\n0.729498 0.958109 0.543395 Mn\n0.546052 0.764118 0.913483 Mn\n0.482825 0.281989 0.058842 Mn\n0.928543 0.519117 0.760310 Mn\n0.590704 0.396179 0.781073 P\n0.096470 0.264585 0.886013 P\n0.863190 0.077371 0.285995 P\n0.301762 0.891952 0.072694 P\n0.791558 0.580498 0.396512 P\n0.358813 0.784334 0.577089 P\n0.407243 0.295503 0.640946 O\n0.895351 0.636765 0.599718 O\n0.926764 0.592768 0.317669 O\n0.421381 0.794606 0.056522 O\n0.291438 0.321604 0.948200 O\n0.747846 0.971664 0.080632 O\n0.544294 0.901628 0.630288 O\n0.314463 0.967128 0.259198 O\n0.999748 0.059630 0.749301 O\n0.271752 0.642636 0.376647 O\n0.755683 0.078922 0.393168 O\n0.991269 0.997661 0.336038 O\n0.349319 0.686830 0.695149 O\n0.253356 0.902117 0.609077 O\n0.958734 0.274825 0.327263 O\n0.714596 0.713312 0.383560 O\n0.715165 0.337689 0.704164 O\n0.113404 0.765476 0.925344 O\n0.053982 0.378484 0.793722 O\n0.652255 0.385764 0.301055 O\n0.656587 0.602615 0.846338 O\n0.338731 0.037497 0.004147 O\n0.618200 0.356928 0.944963 O\n0.044156 0.295802 0.041219 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 2.722372466163351,
"density_atomic": 0.06566596631425933,
"volume": 563.4577860763997,
"volume_molar": 9.170870540729856,
"formula_full": "Mg1 Mn6 P6 O24",
"formula_reduced": "MgMn6(PO4)6",
"formula_anonymous": "AB6C6D24",
"energy": -298.63534742,
"energy_per_atom": -8.071225605945946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.13934742,
"band_gap": 0.0374,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.189000Z",
"spacegroup": 1
},
{
"id": "mp-1175505",
"created_at": "2022-09-04T14:48:04.610221Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.946851 0.000000 0.000000\n-1.449319 7.662649 0.000000\n-0.007995 -0.201093 12.573244\nLi Co O\n9 7 16\ndirect\n0.437574 0.375616 0.820182 Li\n0.687617 0.874765 0.561693 Li\n0.936635 0.373358 0.310691 Li\n0.819838 0.136098 0.941735 Li\n0.063365 0.626642 0.689309 Li\n0.312383 0.125235 0.438307 Li\n0.180162 0.863902 0.058265 Li\n0.562426 0.624384 0.179818 Li\n0.000000 0.500000 0.000000 Li\n0.629931 0.743686 0.878952 Co\n0.370069 0.256314 0.121048 Co\n0.875202 0.249509 0.628082 Co\n0.124798 0.750491 0.371918 Co\n0.248273 0.995404 0.749636 Co\n0.500000 0.500000 0.500000 Co\n0.751727 0.004596 0.250364 Co\n0.039675 0.589278 0.848487 O\n0.283432 0.063575 0.602117 O\n0.535711 0.568314 0.349361 O\n0.403381 0.302418 0.982119 O\n0.660878 0.816364 0.728546 O\n0.906867 0.316579 0.477229 O\n0.784390 0.085759 0.102236 O\n0.159039 0.818677 0.222204 O\n0.840961 0.181323 0.777796 O\n0.093133 0.683421 0.522771 O\n0.339122 0.183636 0.271454 O\n0.215610 0.914241 0.897764 O\n0.464289 0.431686 0.650639 O\n0.716568 0.936425 0.397883 O\n0.596619 0.697582 0.017881 O\n0.960325 0.410722 0.151513 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.275403696099781,
"density_atomic": 0.11271079803810283,
"volume": 283.91246053623126,
"volume_molar": 5.343002502709781,
"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -200.43595216,
"energy_per_atom": -6.263623505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.97795216,
"band_gap": 0.7370000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.200000Z",
"spacegroup": 2
},
{
"id": "mp-818256",
"created_at": "2022-09-04T14:47:58.630806Z",
"structure_string": "K4 Mo4 P4 O28\n1.0\n8.644399 0.000000 0.000000\n0.000000 5.911816 0.000000\n0.000000 1.929157 12.047114\nK Mo P O\n4 4 4 28\ndirect\n0.611461 0.171638 0.329201 K\n0.888539 0.671638 0.829201 K\n0.388539 0.828362 0.670799 K\n0.111461 0.328362 0.170799 K\n0.757343 0.812156 0.110472 Mo\n0.742657 0.312156 0.610472 Mo\n0.242657 0.187844 0.889528 Mo\n0.257343 0.687844 0.389528 Mo\n0.868285 0.644564 0.370983 P\n0.631715 0.144564 0.870983 P\n0.131715 0.355436 0.629017 P\n0.368285 0.855436 0.129017 P\n0.846471 0.051001 0.148774 O\n0.653529 0.551001 0.648774 O\n0.153529 0.948999 0.851226 O\n0.346471 0.448999 0.351226 O\n0.907654 0.651854 0.067446 O\n0.592346 0.151854 0.567446 O\n0.092346 0.348146 0.932554 O\n0.407654 0.848146 0.432554 O\n0.811123 0.435742 0.457353 O\n0.688877 0.935742 0.957353 O\n0.188877 0.564258 0.542647 O\n0.311123 0.064258 0.042647 O\n0.758749 0.633435 0.269385 O\n0.741251 0.133435 0.769385 O\n0.241251 0.366565 0.730615 O\n0.258749 0.866565 0.230615 O\n0.034495 0.592939 0.336981 O\n0.465505 0.092939 0.836981 O\n0.965505 0.407061 0.663019 O\n0.534495 0.907061 0.163019 O\n0.851629 0.873852 0.413550 O\n0.648371 0.373852 0.913550 O\n0.148371 0.126148 0.586450 O\n0.351629 0.626148 0.086450 O\n0.602777 0.495466 0.107245 O\n0.897223 0.995466 0.607245 O\n0.397223 0.504534 0.892755 O\n0.102777 0.004534 0.392755 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P",
"density": 2.9993519767652614,
"density_atomic": 0.06497125537804638,
"volume": 615.6568742169618,
"volume_molar": 9.268930890990397,
"formula_full": "K4 Mo4 P4 O28",
"formula_reduced": "KMoPO7",
"formula_anonymous": "ABCD7",
"energy": -286.4757734,
"energy_per_atom": -7.1618943349999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.4317734,
"band_gap": 0.565,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0005619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.202000Z",
"spacegroup": 14
},
{
"id": "mp-1324352",
"created_at": "2022-09-04T14:48:00.465817Z",
"structure_string": "Li13 Mn6 P8 O32\n1.0\n7.982742 0.000000 0.000000\n-2.116371 7.784305 0.000000\n-2.777777 -3.970873 10.440218\nLi Mn P O\n13 6 8 32\ndirect\n0.001581 0.994982 0.486117 Li\n0.811964 0.533000 0.711550 Li\n0.713561 0.262450 0.631408 Li\n0.788406 0.238916 0.380847 Li\n0.604826 0.632429 0.861219 Li\n0.756414 0.270731 0.985826 Li\n0.497865 0.495899 0.513160 Li\n0.271919 0.057212 0.721958 Li\n0.260657 0.778427 0.980137 Li\n0.417356 0.382802 0.109062 Li\n0.223681 0.771859 0.633776 Li\n0.273288 0.738090 0.380455 Li\n0.006733 0.001981 0.992011 Li\n0.750435 0.517849 0.210629 Mn\n0.716150 0.952022 0.280702 Mn\n0.175026 0.426166 0.297823 Mn\n0.239577 0.997563 0.204826 Mn\n0.765209 0.004309 0.787942 Mn\n0.245932 0.482084 0.791021 Mn\n0.972288 0.721529 0.900065 P\n0.866860 0.625979 0.409261 P\n0.468854 0.220408 0.902491 P\n0.619730 0.877581 0.604340 P\n0.383812 0.118790 0.400249 P\n0.525684 0.774677 0.095800 P\n0.127413 0.382938 0.597248 P\n0.024380 0.275083 0.097965 P\n0.956378 0.224460 0.610643 O\n0.970761 0.917451 0.839739 O\n0.810153 0.569473 0.897176 O\n0.933459 0.504415 0.333714 O\n0.665446 0.225667 0.823999 O\n0.750167 0.510440 0.550809 O\n0.739457 0.806453 0.679907 O\n0.831052 0.276120 0.176984 O\n0.968859 0.704691 0.038952 O\n0.557481 0.015056 0.663412 O\n0.531679 0.793020 0.955858 O\n0.730320 0.686461 0.346177 O\n0.750058 0.981569 0.460981 O\n0.462048 0.413103 0.842380 O\n0.306896 0.063628 0.906039 O\n0.549588 0.279166 0.391148 O\n0.448623 0.978912 0.342174 O\n0.453188 0.716259 0.614708 O\n0.688705 0.927032 0.096734 O\n0.243629 0.013078 0.538463 O\n0.529017 0.580539 0.159960 O\n0.256980 0.315491 0.662746 O\n0.469400 0.201315 0.041671 O\n0.023913 0.291663 0.960282 O\n0.166008 0.720649 0.824030 O\n0.276632 0.191430 0.313165 O\n0.250663 0.493340 0.453400 O\n0.332116 0.777577 0.172686 O\n0.065993 0.516657 0.662083 O\n0.191830 0.424530 0.097017 O\n0.024164 0.075675 0.156366 O\n0.036740 0.789496 0.393094 O\n",
"nsites": 59,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0193551488645136,
"density_atomic": 0.09094325775730108,
"volume": 648.7561745088616,
"volume_molar": 6.6218661047652345,
"formula_full": "Li13 Mn6 P8 O32",
"formula_reduced": "Li13Mn6(PO4)8",
"formula_anonymous": "A6B8C13D32",
"energy": -308.50941707,
"energy_per_atom": -5.228973170677966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.62141707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.6739619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.204000Z",
"spacegroup": 1
}
]
}