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_stable&page=31",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=29",
"results": [
{
"id": "mp-684690",
"created_at": "2022-09-04T14:40:08.093020Z",
"structure_string": "Sc4 Se6\n1.0\n5.772417 3.385898 0.000000\n-5.772417 3.385898 0.000000\n0.000000 2.267843 6.260621\nSc Se\n4 6\ndirect\n0.911873 0.088127 0.750000 Sc\n0.088127 0.911873 0.250000 Sc\n0.747020 0.252980 0.250000 Sc\n0.252980 0.747020 0.750000 Sc\n0.672824 0.847444 0.502235 Se\n0.327176 0.152556 0.497765 Se\n0.000000 0.500000 0.500000 Se\n0.152556 0.327176 0.997765 Se\n0.847444 0.672824 0.002235 Se\n0.500000 0.000000 0.000000 Se\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sc",
"Se"
],
"chemical_system": "Sc-Se",
"density": 4.434772014964228,
"density_atomic": 0.04086213203708045,
"volume": 244.72536065728224,
"volume_molar": 14.737705694199196,
"formula_full": "Sc4 Se6",
"formula_reduced": "Sc2Se3",
"formula_anonymous": "A2B3",
"energy": -65.86238562999999,
"energy_per_atom": -6.586238562999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.03038563,
"band_gap": 0.5374000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.895000Z",
"spacegroup": 15
},
{
"id": "mp-780578",
"created_at": "2022-09-04T14:40:07.378875Z",
"structure_string": "Li8 Mn2 Si6 O18\n1.0\n5.122577 3.758534 0.000000\n-5.122577 3.758534 0.000000\n0.000000 0.287074 10.123269\nLi Mn Si O\n8 2 6 18\ndirect\n0.810244 0.619395 0.205562 Li\n0.462794 0.812276 0.791728 Li\n0.995147 0.004853 0.500000 Li\n0.543039 0.456961 0.500000 Li\n0.628750 0.371250 0.000000 Li\n0.997104 0.002896 0.000000 Li\n0.187724 0.537206 0.208272 Li\n0.380605 0.189756 0.794438 Li\n0.825911 0.171177 0.256097 Mn\n0.828823 0.174089 0.743903 Mn\n0.881528 0.659477 0.748187 Si\n0.476344 0.928421 0.499009 Si\n0.509110 0.868941 0.053550 Si\n0.131059 0.490890 0.946450 Si\n0.071579 0.523656 0.500991 Si\n0.340523 0.118472 0.251813 Si\n0.796761 0.858410 0.796902 O\n0.950420 0.687078 0.585556 O\n0.745079 0.881291 0.116323 O\n0.708691 0.964816 0.421863 O\n0.950023 0.494318 0.059467 O\n0.978673 0.516012 0.353067 O\n0.336037 0.881429 0.179452 O\n0.688598 0.428487 0.776226 O\n0.348581 0.651419 0.500000 O\n0.390355 0.609645 0.000000 O\n0.571513 0.311402 0.223774 O\n0.118571 0.663963 0.820548 O\n0.483988 0.021327 0.646934 O\n0.505682 0.049977 0.940533 O\n0.035184 0.291309 0.578137 O\n0.118709 0.254921 0.883677 O\n0.312922 0.049580 0.414444 O\n0.141590 0.203239 0.203098 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.6492094489002884,
"density_atomic": 0.08722102089101534,
"volume": 389.8142861969453,
"volume_molar": 6.904460299226264,
"formula_full": "Li8 Mn2 Si6 O18",
"formula_reduced": "Li4Mn(SiO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -249.71485028,
"energy_per_atom": -7.344554420000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.01285028,
"band_gap": 1.812,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0040567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.357000Z",
"spacegroup": 5
},
{
"id": "mp-1234648",
"created_at": "2022-09-04T14:40:07.381359Z",
"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.016608\n7.721675 0.110216 0.000000\n0.119506 9.861272 0.000000\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.750000 0.302726 0.125311 Mg\n0.250000 0.599678 0.289704 Cd\n0.250000 0.048295 0.190728 Cd\n0.750000 0.393108 0.684444 Cd\n0.750000 0.880563 0.816302 Cd\n0.472453 0.500852 0.954961 Cu\n0.004961 0.007559 0.516658 Cu\n0.027547 0.500852 0.954961 Cu\n0.495039 0.007559 0.516658 Cu\n0.250000 0.626360 0.641501 As\n0.250000 0.110713 0.872579 As\n0.750000 0.392638 0.384764 As\n0.750000 0.853186 0.155247 As\n0.250000 0.741112 0.023296 H\n0.250000 0.244584 0.422791 H\n0.750000 0.245800 0.901218 H\n0.750000 0.764077 0.550233 H\n0.532734 0.378659 0.267734 O\n0.987216 0.831754 0.253611 O\n0.018276 0.594005 0.746738 O\n0.493022 0.118306 0.777996 O\n0.481724 0.594005 0.746738 O\n0.006978 0.118306 0.777996 O\n0.967266 0.378659 0.267734 O\n0.512784 0.831754 0.253611 O\n0.250000 0.488460 0.507481 O\n0.250000 0.931773 0.979561 O\n0.750000 0.566130 0.484690 O\n0.750000 0.061277 0.088458 O\n0.250000 0.839257 0.578205 O\n0.250000 0.272776 0.995707 O\n0.750000 0.211250 0.496890 O\n0.750000 0.720534 0.013083 O\n0.250000 0.616231 0.055459 O\n0.250000 0.117954 0.414109 O\n0.750000 0.369105 0.926930 O\n0.750000 0.882997 0.587341 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Cd",
"Cu",
"As",
"H",
"O"
],
"chemical_system": "As-Cd-Cu-H-Mg-O",
"density": 4.900643117667766,
"density_atomic": 0.0807756907363755,
"volume": 458.05860231830724,
"volume_molar": 7.455387512134348,
"formula_full": "Mg1 Cd4 Cu4 As4 H4 O20",
"formula_reduced": "MgCd4Cu4As4(HO5)4",
"formula_anonymous": "AB4C4D4E4F20",
"energy": -206.33615653,
"energy_per_atom": -5.576652879189189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.59615653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.651000Z",
"spacegroup": 6
},
{
"id": "mp-1217711",
"created_at": "2022-09-04T14:40:07.430387Z",
"structure_string": "Tb2 Cr1 Ge4\n1.0\n0.000000 0.000000 4.307951\n4.341482 0.000000 0.000000\n2.170741 7.747769 0.000000\nTb Cr Ge\n2 1 4\ndirect\n0.250000 0.599036 0.801929 Tb\n0.750000 0.396818 0.206363 Tb\n0.250000 0.793316 0.413368 Cr\n0.250000 0.947176 0.105648 Ge\n0.750000 0.057099 0.885802 Ge\n0.250000 0.243608 0.512783 Ge\n0.750000 0.747947 0.504107 Ge\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tb",
"Cr",
"Ge"
],
"chemical_system": "Cr-Ge-Tb",
"density": 7.567896963342193,
"density_atomic": 0.04830728355662158,
"volume": 144.90568470477564,
"volume_molar": 12.466320431661972,
"formula_full": "Tb2 Cr1 Ge4",
"formula_reduced": "Tb2CrGe4",
"formula_anonymous": "AB2C4",
"energy": -40.76937509,
"energy_per_atom": -5.824196441428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.76937509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.304000Z",
"spacegroup": 38
},
{
"id": "mp-558201",
"created_at": "2022-09-04T14:40:07.432416Z",
"structure_string": "Zr4 Mn8 Ag16 Mo24 O96\n1.0\n5.488457 0.000000 0.000000\n0.000000 19.317855 0.000000\n0.000000 0.000000 21.818844\nZr Mn Ag Mo O\n4 8 16 24 96\ndirect\n0.649417 0.000275 0.632124 Zr\n0.850583 0.999725 0.132124 Zr\n0.350583 0.500275 0.867876 Zr\n0.149417 0.499725 0.367876 Zr\n0.483590 0.962466 0.882901 Mn\n0.521738 0.266944 0.220034 Mn\n0.478262 0.766944 0.279966 Mn\n0.016410 0.037534 0.382901 Mn\n0.021738 0.233056 0.779966 Mn\n0.983590 0.537534 0.117099 Mn\n0.978262 0.733056 0.720034 Mn\n0.516410 0.462466 0.617099 Mn\n0.487453 0.787324 0.810492 Ag\n0.006890 0.220943 0.458860 Ag\n0.010128 0.223474 0.957127 Ag\n0.498474 0.921072 0.383905 Ag\n0.501526 0.421072 0.116095 Ag\n0.989872 0.723474 0.542873 Ag\n0.510128 0.276526 0.042873 Ag\n0.993110 0.720943 0.041140 Ag\n0.012547 0.212676 0.310492 Ag\n0.998474 0.578928 0.616095 Ag\n0.001526 0.078928 0.883905 Ag\n0.987453 0.712676 0.189508 Ag\n0.506890 0.279057 0.541140 Ag\n0.493110 0.779057 0.958860 Ag\n0.489872 0.776526 0.457127 Ag\n0.512547 0.287324 0.689508 Ag\n0.003637 0.175337 0.625311 Mo\n0.466054 0.813130 0.635178 Mo\n0.503637 0.324663 0.374689 Mo\n0.502383 0.092499 0.999850 Mo\n0.988372 0.396570 0.229401 Mo\n0.457681 0.586514 0.223576 Mo\n0.997617 0.907501 0.499850 Mo\n0.957681 0.913486 0.776424 Mo\n0.497617 0.592499 0.500150 Mo\n0.011628 0.896570 0.270599 Mo\n0.042319 0.413486 0.723576 Mo\n0.511628 0.603430 0.729401 Mo\n0.491638 0.086439 0.484488 Mo\n0.991638 0.413561 0.515512 Mo\n0.496363 0.824663 0.125311 Mo\n0.966054 0.686870 0.364822 Mo\n0.508362 0.586439 0.015512 Mo\n0.488372 0.103430 0.770599 Mo\n0.533946 0.313130 0.864822 Mo\n0.002383 0.407501 0.000150 Mo\n0.542319 0.086514 0.276424 Mo\n0.008362 0.913561 0.984488 Mo\n0.033946 0.186870 0.135178 Mo\n0.996363 0.675337 0.874689 Mo\n0.240851 0.368848 0.043711 O\n0.304808 0.159770 0.025019 O\n0.048958 0.957103 0.059573 O\n0.951042 0.457103 0.440427 O\n0.831562 0.466253 0.681740 O\n0.121989 0.454093 0.933383 O\n0.740851 0.131152 0.956289 O\n0.942674 0.591426 0.364751 O\n0.892016 0.333086 0.740174 O\n0.668438 0.533747 0.181740 O\n0.695066 0.317349 0.439994 O\n0.442674 0.908574 0.635249 O\n0.867929 0.952333 0.325595 O\n0.684766 0.031294 0.439522 O\n0.621989 0.045907 0.066617 O\n0.195192 0.840230 0.525019 O\n0.168438 0.966253 0.818260 O\n0.939595 0.447040 0.299323 O\n0.853736 0.207980 0.201453 O\n0.367929 0.547667 0.674405 O\n0.439595 0.052960 0.700677 O\n0.632071 0.047667 0.825595 O\n0.139139 0.717867 0.427520 O\n0.451042 0.042897 0.559573 O\n0.132071 0.452333 0.174405 O\n0.548958 0.542897 0.940427 O\n0.639139 0.782133 0.572480 O\n0.304934 0.817349 0.060006 O\n0.184766 0.468706 0.560478 O\n0.783184 0.638049 0.692836 O\n0.330779 0.037526 0.947858 O\n0.337977 0.663512 0.006096 O\n0.695668 0.894322 0.824188 O\n0.195066 0.182651 0.560006 O\n0.216816 0.138049 0.807164 O\n0.779167 0.606539 0.059821 O\n0.557326 0.408574 0.864751 O\n0.720833 0.393461 0.559821 O\n0.317739 0.234428 0.141711 O\n0.353736 0.292020 0.798547 O\n0.820669 0.701590 0.807961 O\n0.259149 0.631152 0.543711 O\n0.220833 0.106539 0.440179 O\n0.679331 0.298410 0.307961 O\n0.804808 0.340230 0.974981 O\n0.878011 0.954093 0.566617 O\n0.882385 0.087246 0.632383 O\n0.646264 0.792020 0.701453 O\n0.057326 0.091426 0.135249 O\n0.738369 0.763628 0.117277 O\n0.662023 0.163512 0.493904 O\n0.861173 0.956770 0.706479 O\n0.804934 0.682651 0.939994 O\n0.138827 0.456770 0.793521 O\n0.695192 0.659770 0.474981 O\n0.560405 0.552960 0.799323 O\n0.300431 0.671143 0.745603 O\n0.860861 0.217867 0.072480 O\n0.830779 0.462474 0.052142 O\n0.800431 0.828857 0.254397 O\n0.107984 0.833086 0.759826 O\n0.182261 0.765572 0.641711 O\n0.331562 0.033747 0.318260 O\n0.060405 0.947040 0.200677 O\n0.638827 0.043230 0.206479 O\n0.195668 0.605678 0.175812 O\n0.304332 0.394322 0.675812 O\n0.761631 0.236372 0.617277 O\n0.682261 0.734428 0.358289 O\n0.378011 0.545907 0.433383 O\n0.261631 0.263628 0.382723 O\n0.283184 0.861951 0.307164 O\n0.146264 0.707980 0.298547 O\n0.169221 0.962474 0.447858 O\n0.817739 0.265572 0.858289 O\n0.320669 0.798410 0.192039 O\n0.759149 0.868848 0.456289 O\n0.162023 0.336488 0.506096 O\n0.238369 0.736372 0.882723 O\n0.279167 0.893461 0.940179 O\n0.361173 0.543230 0.293521 O\n0.360861 0.282133 0.927520 O\n0.179331 0.201590 0.692039 O\n0.837977 0.836488 0.993904 O\n0.392016 0.166914 0.259826 O\n0.669221 0.537526 0.552142 O\n0.199569 0.328857 0.245603 O\n0.617615 0.912754 0.132383 O\n0.315234 0.531294 0.060478 O\n0.607984 0.666914 0.240174 O\n0.815234 0.968706 0.939522 O\n0.716816 0.361951 0.192836 O\n0.382385 0.412754 0.367617 O\n0.117615 0.587246 0.867617 O\n0.804332 0.105678 0.324188 O\n0.699569 0.171143 0.754397 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Zr",
"Mn",
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mn-Mo-O-Zr",
"density": 4.571570181912891,
"density_atomic": 0.0639765490639834,
"volume": 2313.347658873944,
"volume_molar": 9.413044073348212,
"formula_full": "Zr4 Mn8 Ag16 Mo24 O96",
"formula_reduced": "ZrMn2Ag4(MoO4)6",
"formula_anonymous": "AB2C4D6E24",
"energy": -1168.81932679,
"energy_per_atom": -7.897427883716217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1012.67532679,
"band_gap": 2.1388,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0955323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.863000Z",
"spacegroup": 19
},
{
"id": "mp-996942",
"created_at": "2022-09-04T14:40:07.437450Z",
"structure_string": "Ba6 In2 N1 F1\n1.0\n0.000000 5.636050 5.636050\n5.636050 0.000000 5.636050\n5.636050 5.636050 0.000000\nBa In N F\n6 2 1 1\ndirect\n0.241696 0.758304 0.758304 Ba\n0.241696 0.758304 0.241696 Ba\n0.758304 0.241696 0.758304 Ba\n0.758304 0.758304 0.241696 Ba\n0.241696 0.241696 0.758304 Ba\n0.758304 0.241696 0.241696 Ba\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"In",
"N",
"F"
],
"chemical_system": "Ba-F-In-N",
"density": 5.039245665764091,
"density_atomic": 0.027928363764623716,
"volume": 358.05892834534023,
"volume_molar": 21.562812668703927,
"formula_full": "Ba6 In2 N1 F1",
"formula_reduced": "Ba6In2NF",
"formula_anonymous": "ABC2D6",
"energy": -36.6057496,
"energy_per_atom": -3.6605749600000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.1437496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0242792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.991000Z",
"spacegroup": 225
},
{
"id": "mp-14793",
"created_at": "2022-09-04T14:40:07.455607Z",
"structure_string": "Mg4 Si2 Pt2\n1.0\n2.156381 -3.734961 0.000000\n2.156381 3.734961 0.000000\n0.000000 0.000000 8.550268\nMg Si Pt\n4 2 2\ndirect\n0.333333 0.666667 0.584200 Mg\n0.666667 0.333333 0.084200 Mg\n0.666667 0.333333 0.415800 Mg\n0.333333 0.666667 0.915800 Mg\n0.000000 0.000000 0.750000 Si\n0.000000 0.000000 0.250000 Si\n0.666667 0.333333 0.750000 Pt\n0.333333 0.666667 0.250000 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Pt"
],
"chemical_system": "Mg-Pt-Si",
"density": 6.553518011877667,
"density_atomic": 0.05808562890778936,
"volume": 137.7276987514409,
"volume_molar": 10.367694855400668,
"formula_full": "Mg4 Si2 Pt2",
"formula_reduced": "Mg2SiPt",
"formula_anonymous": "ABC2",
"energy": -34.31395081,
"energy_per_atom": -4.28924385125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.31395081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.352000Z",
"spacegroup": 194
},
{
"id": "mp-1215533",
"created_at": "2022-09-04T14:40:07.475321Z",
"structure_string": "Zn1 Si1 Ni2\n1.0\n2.736940 0.000000 0.000000\n0.000000 2.736940 0.000000\n0.000000 0.000000 6.216388\nZn Si Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.785697 Ni\n0.000000 0.000000 0.214303 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Zn",
"density": 7.520011429301635,
"density_atomic": 0.08589963616444568,
"volume": 46.56597138947628,
"volume_molar": 7.010670858338974,
"formula_full": "Zn1 Si1 Ni2",
"formula_reduced": "ZnSiNi2",
"formula_anonymous": "ABC2",
"energy": -19.77569633,
"energy_per_atom": -4.9439240825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.84669633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.958000Z",
"spacegroup": 123
},
{
"id": "mp-1325009",
"created_at": "2022-09-04T14:40:07.501242Z",
"structure_string": "Ca4 Fe4 As4 O20\n1.0\n5.989399 0.000000 0.000000\n0.000000 7.709235 0.000000\n0.000000 0.000000 9.043941\nCa Fe As O\n4 4 4 20\ndirect\n0.975031 0.852550 0.670346 Ca\n0.524969 0.147450 0.170346 Ca\n0.024969 0.352550 0.829654 Ca\n0.475031 0.647450 0.329654 Ca\n0.254045 0.758046 0.995175 Fe\n0.245955 0.241954 0.495175 Fe\n0.745955 0.258046 0.504825 Fe\n0.754045 0.741954 0.004825 Fe\n0.481214 0.111215 0.814674 As\n0.018786 0.888785 0.314674 As\n0.518786 0.611215 0.685326 As\n0.981214 0.388785 0.185326 As\n0.508460 0.928653 0.930558 O\n0.991540 0.071347 0.430558 O\n0.491540 0.428653 0.569442 O\n0.008460 0.571347 0.069442 O\n0.413504 0.273930 0.933756 O\n0.086496 0.726070 0.433756 O\n0.586496 0.773930 0.566244 O\n0.913504 0.226070 0.066244 O\n0.731527 0.137755 0.721634 O\n0.768473 0.862245 0.221634 O\n0.268473 0.637755 0.778366 O\n0.231527 0.362245 0.278366 O\n0.254049 0.095464 0.696854 O\n0.245951 0.904536 0.196854 O\n0.745951 0.595464 0.803146 O\n0.754049 0.404536 0.303146 O\n0.995147 0.868752 0.920242 O\n0.504853 0.131248 0.420242 O\n0.004853 0.368752 0.579758 O\n0.495147 0.631248 0.079758 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"As",
"O"
],
"chemical_system": "As-Ca-Fe-O",
"density": 3.9898484555350735,
"density_atomic": 0.07662980627967347,
"volume": 417.59207746409504,
"volume_molar": 7.858744596092513,
"formula_full": "Ca4 Fe4 As4 O20",
"formula_reduced": "CaFeAsO5",
"formula_anonymous": "ABCD5",
"energy": -230.07841422,
"energy_per_atom": -7.189950444375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.31441422,
"band_gap": 1.7460999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0008842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.451000Z",
"spacegroup": 19
},
{
"id": "mp-1027875",
"created_at": "2022-09-04T14:40:07.538499Z",
"structure_string": "Mg14 Zr1 C1\n1.0\n6.285108 0.000000 0.000000\n-3.142554 5.443062 0.000000\n0.000000 0.000000 9.893385\nMg Zr C\n14 1 1\ndirect\n0.179113 0.839556 0.125000 Mg\n0.159666 0.829833 0.625000 Mg\n0.660444 0.320887 0.125000 Mg\n0.670167 0.340334 0.625000 Mg\n0.660444 0.839556 0.125000 Mg\n0.670167 0.829833 0.625000 Mg\n0.321853 0.178147 0.390438 Mg\n0.321853 0.178147 0.859562 Mg\n0.321853 0.643707 0.390438 Mg\n0.321853 0.643707 0.859562 Mg\n0.856293 0.178147 0.390438 Mg\n0.856293 0.178147 0.859562 Mg\n0.833333 0.666667 0.364067 Mg\n0.833333 0.666667 0.885933 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"C"
],
"chemical_system": "C-Mg-Zr",
"density": 2.1759373559684723,
"density_atomic": 0.04727364033657461,
"volume": 338.45500126676603,
"volume_molar": 12.73889786596527,
"formula_full": "Mg14 Zr1 C1",
"formula_reduced": "Mg14ZrC",
"formula_anonymous": "ABC14",
"energy": -35.62725369,
"energy_per_atom": -2.226703355625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.62725369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0827453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.639000Z",
"spacegroup": 187
},
{
"id": "mp-1212102",
"created_at": "2022-09-04T14:40:07.395048Z",
"structure_string": "Ho4 Ge8 Pd4\n1.0\n-4.338781 0.000000 0.000000\n0.000000 -8.825726 0.000000\n2.169391 4.412863 8.171813\nHo Ge Pd\n4 8 4\ndirect\n0.202949 0.202949 0.405899 Ho\n0.797051 0.797051 0.594101 Ho\n0.000000 0.761756 0.000000 Ho\n0.000000 0.238244 0.000000 Ho\n0.574347 0.074347 0.148695 Ge\n0.425653 0.925653 0.851305 Ge\n0.198195 0.848916 0.396391 Ge\n0.801805 0.151084 0.603609 Ge\n0.198195 0.547475 0.396391 Ge\n0.801805 0.452525 0.603609 Ge\n0.425607 0.425607 0.851214 Ge\n0.574393 0.574393 0.148786 Ge\n0.353001 0.102611 0.706002 Pd\n0.646999 0.897389 0.293998 Pd\n0.353001 0.603391 0.706002 Pd\n0.646999 0.396609 0.293998 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ho",
"Ge",
"Pd"
],
"chemical_system": "Ge-Ho-Pd",
"density": 8.84348352574198,
"density_atomic": 0.051130894764609226,
"volume": 312.9223549413527,
"volume_molar": 11.777890427546922,
"formula_full": "Ho4 Ge8 Pd4",
"formula_reduced": "HoGe2Pd",
"formula_anonymous": "ABC2",
"energy": -87.99844775,
"energy_per_atom": -5.499902984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.99844775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.419000Z",
"spacegroup": 71
},
{
"id": "mp-727952",
"created_at": "2022-09-04T14:40:06.347502Z",
"structure_string": "I12 O32\n1.0\n7.885156 0.000000 0.000000\n0.000000 7.690540 0.000000\n0.000000 7.616870 11.524038\nI O\n12 32\ndirect\n0.769477 0.332785 0.907095 I\n0.730523 0.332785 0.407095 I\n0.230523 0.667215 0.092905 I\n0.269477 0.667215 0.592905 I\n0.262103 0.443361 0.896102 I\n0.237897 0.443361 0.396102 I\n0.737897 0.556639 0.103898 I\n0.762103 0.556639 0.603898 I\n0.954665 0.943038 0.811830 I\n0.545335 0.943038 0.311830 I\n0.045335 0.056962 0.188170 I\n0.454665 0.056962 0.688170 I\n0.706785 0.516125 0.947506 O\n0.793215 0.516125 0.447506 O\n0.293215 0.483875 0.052494 O\n0.206785 0.483875 0.552494 O\n0.564108 0.223809 0.917284 O\n0.935892 0.223809 0.417284 O\n0.435892 0.776191 0.082716 O\n0.064108 0.776191 0.582716 O\n0.176835 0.182792 0.991077 O\n0.323165 0.182792 0.491077 O\n0.823165 0.817208 0.008923 O\n0.676835 0.817208 0.508923 O\n0.055898 0.576665 0.863952 O\n0.444102 0.576665 0.363952 O\n0.944102 0.423335 0.136048 O\n0.555898 0.423335 0.636048 O\n0.252751 0.424479 0.758968 O\n0.247249 0.424479 0.258968 O\n0.747249 0.575521 0.241032 O\n0.752751 0.575521 0.741032 O\n0.549637 0.928169 0.832978 O\n0.950363 0.928169 0.332978 O\n0.450363 0.071831 0.167022 O\n0.049637 0.071831 0.667022 O\n0.155202 0.913279 0.889592 O\n0.344798 0.913279 0.389592 O\n0.844798 0.086721 0.110408 O\n0.655202 0.086721 0.610408 O\n0.887548 0.200970 0.785210 O\n0.612452 0.200970 0.285210 O\n0.112452 0.799030 0.214790 O\n0.387548 0.799030 0.714790 O\n",
"nsites": 44,
"nelements": 2,
"elements": [
"I",
"O"
],
"chemical_system": "I-O",
"density": 4.835110125838481,
"density_atomic": 0.06296234136033085,
"volume": 698.8304286238315,
"volume_molar": 9.564670928508743,
"formula_full": "I12 O32",
"formula_reduced": "I3O8",
"formula_anonymous": "A3B8",
"energy": -204.01656927,
"energy_per_atom": -4.636740210681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.03256927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9970112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.885000Z",
"spacegroup": 14
}
]
}