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=is_theoretical&page=12123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12121",
"results": [
{
"id": "mp-1056957",
"created_at": "2022-09-04T14:47:19.270820Z",
"structure_string": "C2\n1.0\n1.130225 -1.148383 0.000000\n1.130225 1.148383 0.000000\n0.000000 0.000000 6.399035\nC\n2\ndirect\n0.668158 0.331842 0.750000 C\n0.331842 0.668158 0.250000 C\n",
"nsites": 2,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 2.401326795551059,
"density_atomic": 0.120402041334524,
"volume": 16.61101404786998,
"volume_molar": 5.001693238130519,
"formula_full": "C2",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -13.22094255,
"energy_per_atom": -6.610471275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.22094255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.692000Z",
"spacegroup": 63
},
{
"id": "mp-1307341",
"created_at": "2022-09-04T14:47:28.271638Z",
"structure_string": "Mn4 Fe2 O8\n1.0\n5.993354 0.000064 -0.000052\n0.000064 5.996136 -0.000001\n2.996670 2.998109 4.524919\nMn Fe O\n4 2 8\ndirect\n0.374987 0.625094 0.249985 Mn\n0.374938 0.124950 0.250174 Mn\n0.874927 0.624960 0.750113 Mn\n0.374957 0.624874 0.750082 Mn\n0.997212 0.997194 0.005561 Fe\n0.752864 0.252810 0.494330 Fe\n0.625258 0.853767 0.749460 O\n0.613484 0.372840 0.254412 O\n0.136495 0.877274 0.245541 O\n0.132143 0.372836 0.254380 O\n0.124725 0.853254 0.750472 O\n0.625345 0.396719 0.749449 O\n0.124702 0.396187 0.750474 O\n0.617962 0.877241 0.245565 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.691596639594148,
"density_atomic": 0.08609407773385752,
"volume": 162.6128111073816,
"volume_molar": 6.994837413342452,
"formula_full": "Mn4 Fe2 O8",
"formula_reduced": "Mn2FeO4",
"formula_anonymous": "AB2C4",
"energy": -118.42684154,
"energy_per_atom": -8.45906011,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.74684154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.976000Z",
"spacegroup": 74
},
{
"id": "mp-1114183",
"created_at": "2022-09-04T14:47:28.284228Z",
"structure_string": "K1 Rb2 Al1 I6\n1.0\n0.000000 6.147348 6.147348\n6.147348 0.000000 6.147348\n6.147348 6.147348 0.000000\nK Rb Al I\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.774142 0.225858 0.225858 I\n0.225858 0.225858 0.774142 I\n0.225858 0.774142 0.774142 I\n0.225858 0.774142 0.225858 I\n0.774142 0.225858 0.774142 I\n0.774142 0.774142 0.225858 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Al",
"I"
],
"chemical_system": "Al-I-K-Rb",
"density": 3.5684421326289795,
"density_atomic": 0.021523188385640983,
"volume": 464.615177864234,
"volume_molar": 27.979780003308534,
"formula_full": "K1 Rb2 Al1 I6",
"formula_reduced": "KRb2AlI6",
"formula_anonymous": "ABC2D6",
"energy": -29.131670810000003,
"energy_per_atom": -2.913167081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.85767081,
"band_gap": 1.7559,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.704000Z",
"spacegroup": 225
},
{
"id": "mp-1001011",
"created_at": "2022-09-04T14:47:28.287190Z",
"structure_string": "Ta4 O12\n1.0\n-3.954877 3.954877 3.954877\n3.954877 -3.954877 3.954877\n3.954877 3.954877 -3.954877\nTa O\n4 12\ndirect\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.500000 Ta\n0.988385 0.744303 0.244082 O\n0.255697 0.755918 0.011615 O\n0.499779 0.255697 0.244082 O\n0.755918 0.011615 0.255697 O\n0.744303 0.755918 0.500221 O\n0.244082 0.499779 0.255697 O\n0.755918 0.500221 0.744303 O\n0.255697 0.244082 0.499779 O\n0.244082 0.988385 0.744303 O\n0.500221 0.744303 0.755918 O\n0.744303 0.244082 0.988385 O\n0.011615 0.255697 0.755918 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ta",
"O"
],
"chemical_system": "O-Ta",
"density": 6.145869949474685,
"density_atomic": 0.06466377400509492,
"volume": 247.4337485891149,
"volume_molar": 9.313005392363134,
"formula_full": "Ta4 O12",
"formula_reduced": "TaO3",
"formula_anonymous": "AB3",
"energy": -151.3032575,
"energy_per_atom": -9.45645359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.0592575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9990614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.476000Z",
"spacegroup": 204
},
{
"id": "mp-1246539",
"created_at": "2022-09-04T14:47:28.278788Z",
"structure_string": "Co3 C24 N18\n1.0\n12.292301 -0.315197 -0.777658\n-6.419119 11.118239 1.555315\n-0.343388 0.594765 5.813423\nCo C N\n3 24 18\ndirect\n0.000000 0.008409 0.989962 Co\n0.335327 0.674518 0.947497 Co\n0.664673 0.339190 0.947497 Co\n0.000000 0.627161 0.264436 C\n0.663641 0.994914 0.189823 C\n0.336359 0.331273 0.189823 C\n0.000000 0.694274 0.422771 C\n0.778699 0.001783 0.166262 C\n0.221301 0.223085 0.166262 C\n0.113184 0.649476 0.179867 C\n0.551261 0.887238 0.148816 C\n0.338038 0.437788 0.211237 C\n0.886816 0.536292 0.179867 C\n0.661962 0.099750 0.211237 C\n0.448739 0.335978 0.148816 C\n0.672551 0.682665 0.756635 C\n0.000000 0.350413 0.729733 C\n0.327449 0.010114 0.756635 C\n0.785507 0.784119 0.816801 C\n0.000000 0.245034 0.704911 C\n0.214493 0.998612 0.816801 C\n0.559463 0.681011 0.776281 C\n0.114508 0.459146 0.760019 C\n0.329871 0.910229 0.708215 C\n0.440537 0.121548 0.776281 C\n0.670129 0.580358 0.708215 C\n0.885492 0.344638 0.760019 C\n0.000000 0.749976 0.554550 N\n0.872055 0.002612 0.141177 N\n0.127945 0.130556 0.141177 N\n0.203392 0.661582 0.103516 N\n0.461327 0.796728 0.106986 N\n0.339010 0.527961 0.220491 N\n0.796608 0.458189 0.103516 N\n0.660990 0.188951 0.220491 N\n0.538673 0.335400 0.106986 N\n0.873204 0.871260 0.874866 N\n0.000000 0.155175 0.693411 N\n0.126796 0.998056 0.874866 N\n0.468434 0.685155 0.795837 N\n0.207119 0.550975 0.790111 N\n0.333499 0.825665 0.676956 N\n0.531566 0.216721 0.795837 N\n0.666501 0.492165 0.676956 N\n0.792881 0.343856 0.790111 N\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Co",
"C",
"N"
],
"chemical_system": "C-Co-N",
"density": 1.5435201047299634,
"density_atomic": 0.05832427685759767,
"volume": 771.5483572967443,
"volume_molar": 10.325272912861704,
"formula_full": "Co3 C24 N18",
"formula_reduced": "Co(C4N3)2",
"formula_anonymous": "AB6C8",
"energy": -378.54875487,
"energy_per_atom": -8.412194552666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.05075487,
"band_gap": 0.5181,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0041463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.814000Z",
"spacegroup": 8
},
{
"id": "mp-1176762",
"created_at": "2022-09-04T14:47:28.283424Z",
"structure_string": "Li6 Mn6 P18 O54\n1.0\n10.005394 6.958211 0.000000\n-10.005394 6.958211 0.000000\n0.000000 6.058439 7.857670\nLi Mn P O\n6 6 18 54\ndirect\n0.741769 0.805831 0.201984 Li\n0.144037 0.405903 0.667112 Li\n0.397459 0.658778 0.940116 Li\n0.805831 0.741769 0.701984 Li\n0.405903 0.144037 0.167112 Li\n0.658778 0.397459 0.440116 Li\n0.924135 0.415040 0.536581 Mn\n0.746225 0.560424 0.069762 Mn\n0.560424 0.746225 0.569762 Mn\n0.415040 0.924135 0.036581 Mn\n0.073202 0.233045 0.077933 Mn\n0.233045 0.073202 0.577933 Mn\n0.863252 0.914466 0.851058 P\n0.881752 0.159821 0.881513 P\n0.481330 0.529453 0.412584 P\n0.610499 0.003723 0.216148 P\n0.670462 0.948875 0.727324 P\n0.597099 0.212200 0.322531 P\n0.826438 0.214270 0.376249 P\n0.262917 0.319591 0.254854 P\n0.292302 0.565376 0.282666 P\n0.948875 0.670462 0.227324 P\n0.914466 0.863252 0.351058 P\n0.565376 0.292302 0.782666 P\n0.003723 0.610499 0.716148 P\n0.529453 0.481330 0.912584 P\n0.212200 0.597099 0.822531 P\n0.159821 0.881752 0.381513 P\n0.214270 0.826438 0.876249 P\n0.319591 0.262917 0.754854 P\n0.840215 0.000490 0.940348 O\n0.984139 0.006328 0.206609 O\n0.651024 0.925862 0.323422 O\n0.763802 0.892637 0.775743 O\n0.892453 0.228941 0.716876 O\n0.347590 0.404147 0.601194 O\n0.749215 0.130654 0.033668 O\n0.774098 0.795971 0.508372 O\n0.924244 0.500760 0.694230 O\n0.925862 0.651024 0.823422 O\n0.783184 0.072314 0.535051 O\n0.262786 0.263999 0.414093 O\n0.410586 0.591714 0.326480 O\n0.908385 0.335051 0.380500 O\n0.883589 0.208955 0.220918 O\n0.478343 0.553267 0.818813 O\n0.691389 0.350126 0.156619 O\n0.995062 0.616816 0.341465 O\n0.559885 0.090331 0.283742 O\n0.616816 0.995062 0.841465 O\n0.500760 0.924244 0.194230 O\n0.572037 0.643128 0.424033 O\n0.566693 0.831554 0.732450 O\n0.306314 0.480602 0.188068 O\n0.000490 0.840215 0.440348 O\n0.008993 0.232639 0.884696 O\n0.795971 0.774098 0.008372 O\n0.462116 0.182035 0.447574 O\n0.699899 0.338786 0.636020 O\n0.142358 0.244996 0.247183 O\n0.338786 0.699899 0.136020 O\n0.090331 0.559885 0.783742 O\n0.674503 0.192946 0.424669 O\n0.553267 0.478343 0.318813 O\n0.156544 0.484055 0.448812 O\n0.208955 0.883589 0.720918 O\n0.484055 0.156544 0.948812 O\n0.831554 0.566693 0.232450 O\n0.643128 0.572037 0.924033 O\n0.892637 0.763802 0.275743 O\n0.591714 0.410586 0.826480 O\n0.350126 0.691389 0.656619 O\n0.244996 0.142358 0.747183 O\n0.182035 0.462116 0.947574 O\n0.130654 0.749215 0.533668 O\n0.335051 0.908385 0.880500 O\n0.232639 0.008993 0.384696 O\n0.228941 0.892453 0.216876 O\n0.192946 0.674503 0.924669 O\n0.404147 0.347590 0.101194 O\n0.480602 0.306314 0.688068 O\n0.006328 0.984139 0.706609 O\n0.072314 0.783184 0.035051 O\n0.263999 0.262786 0.914093 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7209339690506793,
"density_atomic": 0.07677568771182328,
"volume": 1094.0963539824365,
"volume_molar": 7.8438122008155,
"formula_full": "Li6 Mn6 P18 O54",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -648.1136111,
"energy_per_atom": -7.715638227380952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.0076111,
"band_gap": 3.749,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0046103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.160000Z",
"spacegroup": 9
},
{
"id": "mp-531722",
"created_at": "2022-09-04T14:47:28.289485Z",
"structure_string": "Li10 Nb12 O36\n1.0\n7.685532 0.000000 0.000000\n-3.584881 8.338100 0.000000\n-1.013130 -3.754215 10.522122\nLi Nb O\n10 12 36\ndirect\n0.699146 0.998200 0.794670 Li\n0.373643 0.337823 0.132238 Li\n0.870653 0.330503 0.125970 Li\n0.200942 0.001517 0.296055 Li\n0.037448 0.669638 0.462331 Li\n0.539172 0.662985 0.463391 Li\n0.375027 0.333738 0.629260 Li\n0.872414 0.337622 0.633020 Li\n0.038427 0.662371 0.962982 Li\n0.537561 0.665909 0.962688 Li\n0.983434 0.001332 0.016071 Nb\n0.652419 0.322481 0.345876 Nb\n0.974940 0.000710 0.507458 Nb\n0.481798 0.999273 0.515809 Nb\n0.655510 0.333839 0.844555 Nb\n0.149448 0.325232 0.848108 Nb\n0.473823 0.997852 0.006597 Nb\n0.323760 0.673043 0.185710 Nb\n0.822255 0.667424 0.178177 Nb\n0.153916 0.335154 0.347922 Nb\n0.319179 0.664707 0.679811 Nb\n0.826600 0.673616 0.684569 Nb\n0.668270 0.205091 0.458616 O\n0.634156 0.129842 0.685683 O\n0.334161 0.537175 0.786364 O\n0.384587 0.271622 0.805463 O\n0.667321 0.203369 0.949353 O\n0.292395 0.458622 0.017292 O\n0.005915 0.871729 0.121275 O\n0.289704 0.085925 0.018847 O\n0.044982 0.582751 0.137942 O\n0.054082 0.214906 0.146535 O\n0.636852 0.147514 0.176449 O\n0.339602 0.538330 0.287428 O\n0.967241 0.799458 0.347843 O\n0.379422 0.251416 0.305705 O\n0.960559 0.416110 0.350692 O\n0.703265 0.913683 0.475289 O\n0.024283 0.125636 0.375877 O\n0.715801 0.540909 0.474562 O\n0.306019 0.466164 0.518674 O\n0.986378 0.850747 0.601464 O\n0.291286 0.081764 0.519152 O\n0.045287 0.586424 0.640336 O\n0.628000 0.748915 0.680071 O\n0.046606 0.206911 0.643371 O\n0.678403 0.454948 0.699851 O\n0.400924 0.876681 0.813651 O\n0.961323 0.793439 0.855999 O\n0.960605 0.415217 0.843223 O\n0.710304 0.919534 0.979314 O\n0.994271 0.120487 0.874414 O\n0.728672 0.548162 0.975453 O\n0.339882 0.792242 0.040766 O\n0.612621 0.728169 0.168731 O\n0.676492 0.457060 0.206036 O\n0.373630 0.877598 0.313775 O\n0.338385 0.786482 0.538034 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.33493683719751,
"density_atomic": 0.0860168681675843,
"volume": 674.2863491263155,
"volume_molar": 7.001116046526164,
"formula_full": "Li10 Nb12 O36",
"formula_reduced": "Li5Nb6O18",
"formula_anonymous": "A5B6C18",
"energy": -482.64039798,
"energy_per_atom": -8.321386172068966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.90839798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0490878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.018000Z",
"spacegroup": 1
},
{
"id": "mp-1517518",
"created_at": "2022-09-04T14:47:28.290093Z",
"structure_string": "Ba1 Ce1 Eu1 Cr1 O6\n1.0\n-0.000000 -4.150020 -4.150020\n4.150020 -0.000000 -4.150020\n4.150020 -4.150020 0.000000\nBa Ce Eu Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n-0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Cr\n0.735444 0.264556 0.264556 O\n0.264556 0.735444 0.735444 O\n0.735444 0.264556 0.735444 O\n0.264556 0.735444 0.264556 O\n0.735444 0.735444 0.264556 O\n0.264556 0.264556 0.735444 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"Cr",
"O"
],
"chemical_system": "Ba-Ce-Cr-Eu-O",
"density": 6.70725682697101,
"density_atomic": 0.06995510861968016,
"volume": 142.94881670995997,
"volume_molar": 8.608578957028191,
"formula_full": "Ba1 Ce1 Eu1 Cr1 O6",
"formula_reduced": "BaCeEuCrO6",
"formula_anonymous": "ABCDE6",
"energy": -87.75190839999999,
"energy_per_atom": -8.775190839999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.63090839999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2425781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.274000Z",
"spacegroup": 216
},
{
"id": "mp-774963",
"created_at": "2022-09-04T14:47:28.294669Z",
"structure_string": "Na40 V8 O32\n1.0\n6.029267 0.000000 0.000000\n0.000000 10.769351 0.000000\n0.000000 0.000000 18.219285\nNa V O\n40 8 32\ndirect\n0.911304 0.937226 0.436100 Na\n0.588696 0.937226 0.936100 Na\n0.400475 0.924835 0.752509 Na\n0.099525 0.924835 0.252509 Na\n0.091716 0.832171 0.003143 Na\n0.408284 0.832171 0.503143 Na\n0.892092 0.822865 0.827261 Na\n0.607908 0.822865 0.327261 Na\n0.419599 0.804301 0.141340 Na\n0.080401 0.804301 0.641340 Na\n0.919599 0.695699 0.141340 Na\n0.580401 0.695699 0.641340 Na\n0.392092 0.677135 0.827261 Na\n0.107908 0.677135 0.327261 Na\n0.591716 0.667829 0.003143 Na\n0.908284 0.667829 0.503143 Na\n0.599525 0.575165 0.252509 Na\n0.900475 0.575165 0.752509 Na\n0.088696 0.562774 0.936100 Na\n0.411304 0.562774 0.436100 Na\n0.911304 0.437226 0.063900 Na\n0.588696 0.437226 0.563900 Na\n0.099525 0.424835 0.247491 Na\n0.400475 0.424835 0.747491 Na\n0.408284 0.332171 0.996857 Na\n0.091716 0.332171 0.496857 Na\n0.607908 0.322865 0.172739 Na\n0.892092 0.322865 0.672739 Na\n0.419599 0.304301 0.358660 Na\n0.080401 0.304301 0.858660 Na\n0.919599 0.195699 0.358660 Na\n0.580401 0.195699 0.858660 Na\n0.392092 0.177135 0.672739 Na\n0.107908 0.177135 0.172739 Na\n0.591716 0.167829 0.496857 Na\n0.908284 0.167829 0.996857 Na\n0.900475 0.075165 0.747491 Na\n0.599525 0.075165 0.247491 Na\n0.088696 0.062774 0.563900 Na\n0.411304 0.062774 0.063900 Na\n0.827299 0.960083 0.122311 V\n0.672701 0.960083 0.622311 V\n0.327299 0.539917 0.122311 V\n0.172701 0.539917 0.622311 V\n0.827299 0.460083 0.377689 V\n0.672701 0.460083 0.877689 V\n0.327299 0.039917 0.377689 V\n0.172701 0.039917 0.877689 V\n0.144654 0.952079 0.120263 O\n0.355346 0.952079 0.620263 O\n0.734053 0.875766 0.212369 O\n0.765947 0.875766 0.712369 O\n0.692442 0.863610 0.045375 O\n0.807558 0.863610 0.545375 O\n0.237659 0.865313 0.374654 O\n0.262341 0.865313 0.874654 O\n0.737659 0.634687 0.374654 O\n0.762341 0.634687 0.874654 O\n0.192442 0.636390 0.045375 O\n0.307558 0.636390 0.545375 O\n0.265947 0.624234 0.712369 O\n0.234053 0.624234 0.212369 O\n0.644654 0.547921 0.120263 O\n0.855346 0.547921 0.620263 O\n0.144654 0.452079 0.379737 O\n0.355346 0.452079 0.879737 O\n0.765947 0.375766 0.787631 O\n0.734053 0.375766 0.287631 O\n0.807558 0.363610 0.954625 O\n0.692442 0.363610 0.454625 O\n0.237659 0.365313 0.125346 O\n0.262341 0.365313 0.625346 O\n0.762341 0.134687 0.625346 O\n0.737659 0.134687 0.125346 O\n0.192442 0.136390 0.454625 O\n0.307558 0.136390 0.954625 O\n0.265947 0.124234 0.787631 O\n0.234053 0.124234 0.287631 O\n0.644654 0.047921 0.379737 O\n0.855346 0.047921 0.879737 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 2.5814867910981896,
"density_atomic": 0.06762458438945977,
"volume": 1183.0017252197576,
"volume_molar": 8.905253635745277,
"formula_full": "Na40 V8 O32",
"formula_reduced": "Na5VO4",
"formula_anonymous": "AB4C5",
"energy": -426.16248314000006,
"energy_per_atom": -5.32703103925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.57848314,
"band_gap": 0.2162999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9980619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.411000Z",
"spacegroup": 61
},
{
"id": "mp-1226616",
"created_at": "2022-09-04T14:47:29.978076Z",
"structure_string": "Ce1 Dy1 C4\n1.0\n-3.718598 0.000000 0.000000\n0.000000 3.718598 0.000000\n0.000000 0.000000 -6.262845\nCe Dy C\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.396162 C\n0.500000 0.500000 0.894802 C\n0.500000 0.500000 0.105198 C\n0.000000 0.000000 0.603838 C\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Dy",
"C"
],
"chemical_system": "C-Ce-Dy",
"density": 6.723628564205575,
"density_atomic": 0.06928211294670839,
"volume": 86.60243957361959,
"volume_molar": 8.69220135452886,
"formula_full": "Ce1 Dy1 C4",
"formula_reduced": "CeDyC4",
"formula_anonymous": "ABC4",
"energy": -48.44542648,
"energy_per_atom": -8.074237746666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.44542648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.058268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.456000Z",
"spacegroup": 123
},
{
"id": "mp-35143",
"created_at": "2022-09-04T14:47:28.305040Z",
"structure_string": "Ba2 Nb2 S6\n1.0\n3.476144 -6.020859 0.000000\n3.476144 6.020859 0.000000\n0.000000 0.000000 5.749034\nBa Nb S\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.829226 0.170774 0.750000 S\n0.658452 0.829226 0.250000 S\n0.170774 0.341548 0.250000 S\n0.829226 0.658452 0.750000 S\n0.341548 0.170774 0.750000 S\n0.170774 0.829226 0.250000 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"S"
],
"chemical_system": "Ba-Nb-S",
"density": 4.504907878231205,
"density_atomic": 0.04155458138002052,
"volume": 240.64735266008498,
"volume_molar": 14.492122312403922,
"formula_full": "Ba2 Nb2 S6",
"formula_reduced": "BaNbS3",
"formula_anonymous": "ABC3",
"energy": -66.33025909,
"energy_per_atom": -6.633025909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.31225909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.654000Z",
"spacegroup": 194
},
{
"id": "mp-1215831",
"created_at": "2022-09-04T14:47:28.306319Z",
"structure_string": "Yb4 Gd4 S12\n1.0\n4.102368 0.000000 0.000000\n0.000000 7.308395 0.000000\n0.000000 0.000000 15.075395\nYb Gd S\n4 4 12\ndirect\n0.250000 0.155233 0.781847 Yb\n0.250000 0.655233 0.718153 Yb\n0.750000 0.844767 0.218153 Yb\n0.750000 0.344767 0.281847 Yb\n0.250000 0.763603 0.463367 Gd\n0.250000 0.263603 0.036633 Gd\n0.750000 0.236397 0.536633 Gd\n0.750000 0.736397 0.963367 Gd\n0.250000 0.027020 0.600538 S\n0.250000 0.527020 0.899462 S\n0.750000 0.972980 0.399462 S\n0.750000 0.472980 0.100538 S\n0.250000 0.123558 0.211193 S\n0.250000 0.623558 0.288807 S\n0.750000 0.876442 0.788807 S\n0.750000 0.376442 0.711193 S\n0.250000 0.377691 0.421651 S\n0.250000 0.877691 0.078349 S\n0.750000 0.622309 0.578349 S\n0.750000 0.122309 0.921651 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Gd",
"S"
],
"chemical_system": "Gd-S-Yb",
"density": 6.267401569673598,
"density_atomic": 0.04424912302315743,
"volume": 451.98635890553487,
"volume_molar": 13.609627374645054,
"formula_full": "Yb4 Gd4 S12",
"formula_reduced": "YbGdS3",
"formula_anonymous": "ABC3",
"energy": -153.47462312,
"energy_per_atom": -7.673731156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.43862312,
"band_gap": 0.1882999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9044112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.244000Z",
"spacegroup": 62
}
]
}